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 1zls_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPXXXX XXXXGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSXXXX DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.414 56.400 0.024 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 V N 3.578 123.514 119.914 0.036 0.000 2.529 2 V HA 0.095 4.209 4.120 -0.009 0.000 0.292 2 V C -0.076 176.076 176.094 0.096 0.000 1.028 2 V CA 0.824 63.170 62.300 0.077 0.000 1.074 2 V CB 1.031 32.786 31.823 -0.113 0.000 0.958 2 V HN 0.595 nan 8.190 nan 0.000 0.481 3 Q N 4.095 124.002 119.800 0.179 0.000 2.397 3 Q HA 0.738 5.072 4.340 -0.009 0.000 0.275 3 Q C -1.681 174.420 176.000 0.167 0.000 1.090 3 Q CA -0.729 55.154 55.803 0.133 0.000 0.809 3 Q CB 2.710 31.494 28.738 0.077 0.000 1.362 3 Q HN 0.557 nan 8.270 nan 0.000 0.431 4 L N 0.922 122.213 121.223 0.114 0.000 2.386 4 L HA 0.776 5.110 4.340 -0.009 0.000 0.271 4 L C -1.303 175.600 176.870 0.054 0.000 0.993 4 L CA -0.814 54.065 54.840 0.065 0.000 0.819 4 L CB 2.218 44.306 42.059 0.049 0.000 1.294 4 L HN 0.391 nan 8.230 nan 0.000 0.414 5 V N 1.994 121.928 119.914 0.032 0.000 2.524 5 V HA 0.545 4.659 4.120 -0.009 0.000 0.297 5 V C -0.887 175.248 176.094 0.069 0.000 1.035 5 V CA -0.314 62.022 62.300 0.059 0.000 0.867 5 V CB 1.936 33.793 31.823 0.057 0.000 1.004 5 V HN 0.795 nan 8.190 nan 0.000 0.426 6 E N 4.067 124.326 120.200 0.098 0.000 2.331 6 E HA 0.642 4.987 4.350 -0.009 0.000 0.272 6 E C -0.022 176.649 176.600 0.119 0.000 1.036 6 E CA -0.019 56.472 56.400 0.150 0.000 0.864 6 E CB 1.496 31.329 29.700 0.221 0.000 1.035 6 E HN 0.904 nan 8.360 nan 0.000 0.408 7 S N 0.467 116.236 115.700 0.114 0.000 2.671 7 S HA 0.793 5.257 4.470 -0.009 0.000 0.299 7 S C 0.805 175.423 174.600 0.030 0.000 1.116 7 S CA -0.376 57.861 58.200 0.060 0.000 0.912 7 S CB 1.777 65.001 63.200 0.040 0.000 1.130 7 S HN 0.900 nan 8.310 nan 0.000 0.501 8 G N -0.392 108.405 108.800 -0.006 0.000 2.213 8 G HA2 -0.030 3.924 3.960 -0.009 0.000 0.226 8 G HA3 -0.030 3.924 3.960 -0.009 0.000 0.226 8 G C 0.669 175.522 174.900 -0.077 0.000 0.992 8 G CA 0.038 45.110 45.100 -0.047 0.000 0.632 8 G HN 1.478 nan 8.290 nan 0.000 0.511 9 G N -0.127 108.640 108.800 -0.056 0.000 2.732 9 G HA2 0.669 4.624 3.960 -0.009 0.000 0.244 9 G HA3 0.669 4.624 3.960 -0.009 0.000 0.244 9 G C 0.654 175.516 174.900 -0.062 0.000 1.226 9 G CA 1.138 46.196 45.100 -0.069 0.000 0.860 9 G HN 1.789 nan 8.290 nan 0.000 0.583 10 G N -1.392 107.370 108.800 -0.063 0.000 2.327 10 G HA2 0.434 4.388 3.960 -0.009 0.000 0.291 10 G HA3 0.434 4.388 3.960 -0.009 0.000 0.291 10 G C -1.760 173.106 174.900 -0.056 0.000 1.290 10 G CA -0.997 44.069 45.100 -0.057 0.000 0.857 10 G HN 0.682 nan 8.290 nan 0.000 0.520 11 L N 0.252 121.442 121.223 -0.056 0.000 2.326 11 L HA 0.699 5.033 4.340 -0.009 0.000 0.278 11 L C 0.337 177.165 176.870 -0.071 0.000 1.092 11 L CA -0.431 54.377 54.840 -0.053 0.000 0.810 11 L CB 1.498 43.523 42.059 -0.056 0.000 1.153 11 L HN 0.477 nan 8.230 nan 0.000 0.439 12 V N 2.075 121.954 119.914 -0.058 0.000 2.876 12 V HA 0.507 4.622 4.120 -0.009 0.000 0.312 12 V C -0.207 175.863 176.094 -0.040 0.000 1.085 12 V CA -1.316 60.947 62.300 -0.063 0.000 0.945 12 V CB 1.920 33.707 31.823 -0.061 0.000 1.017 12 V HN 0.575 nan 8.190 nan 0.000 0.428 13 K N 1.897 122.270 120.400 -0.045 0.000 2.118 13 K HA 0.713 5.027 4.320 -0.009 0.000 0.264 13 K C 0.226 176.855 176.600 0.048 0.000 1.000 13 K CA -0.274 56.020 56.287 0.011 0.000 0.929 13 K CB 1.314 33.816 32.500 0.003 0.000 1.021 13 K HN 0.913 nan 8.250 nan 0.000 0.463 14 A N 1.039 123.906 122.820 0.078 0.000 2.540 14 A HA 0.372 4.686 4.320 -0.009 0.000 0.239 14 A C 1.226 178.855 177.584 0.074 0.000 1.061 14 A CA 0.933 53.013 52.037 0.071 0.000 0.758 14 A CB -0.673 18.372 19.000 0.074 0.000 0.991 14 A HN 0.932 nan 8.150 nan 0.000 0.502 15 G N 1.359 110.194 108.800 0.058 0.000 2.258 15 G HA2 -0.007 3.947 3.960 -0.009 0.000 0.233 15 G HA3 -0.007 3.947 3.960 -0.009 0.000 0.233 15 G C 0.964 175.886 174.900 0.037 0.000 1.006 15 G CA 0.411 45.542 45.100 0.052 0.000 0.620 15 G HN 1.924 nan 8.290 nan 0.000 0.511 16 G N -0.135 108.680 108.800 0.025 0.000 2.621 16 G HA2 0.562 4.516 3.960 -0.009 0.000 0.271 16 G HA3 0.562 4.516 3.960 -0.009 0.000 0.271 16 G C -0.010 174.872 174.900 -0.030 0.000 1.236 16 G CA 0.780 45.878 45.100 -0.003 0.000 0.958 16 G HN 0.893 nan 8.290 nan 0.000 0.512 17 S N -1.238 114.429 115.700 -0.056 0.000 2.532 17 S HA 0.671 5.135 4.470 -0.009 0.000 0.301 17 S C -1.044 173.477 174.600 -0.132 0.000 1.083 17 S CA -0.372 57.772 58.200 -0.094 0.000 1.025 17 S CB 1.689 64.838 63.200 -0.085 0.000 1.056 17 S HN 0.559 nan 8.310 nan 0.000 0.494 18 L N 2.686 123.792 121.223 -0.196 0.000 2.472 18 L HA 0.658 4.993 4.340 -0.009 0.000 0.260 18 L C -1.814 174.890 176.870 -0.277 0.000 0.963 18 L CA -0.331 54.378 54.840 -0.219 0.000 0.829 18 L CB 1.465 43.379 42.059 -0.242 0.000 1.348 18 L HN 0.683 nan 8.230 nan 0.000 0.408 19 I N 4.620 125.057 120.570 -0.221 0.000 2.493 19 I HA 0.500 4.665 4.170 -0.009 0.000 0.298 19 I C -0.841 175.154 176.117 -0.204 0.000 0.998 19 I CA -0.747 60.419 61.300 -0.224 0.000 1.137 19 I CB 1.737 39.657 38.000 -0.134 0.000 1.310 19 I HN 0.393 nan 8.210 nan 0.000 0.445 20 L N 4.380 125.444 121.223 -0.265 0.000 2.342 20 L HA 0.633 4.968 4.340 -0.009 0.000 0.271 20 L C -0.049 176.815 176.870 -0.010 0.000 1.008 20 L CA -0.483 54.236 54.840 -0.202 0.000 0.818 20 L CB 2.049 43.831 42.059 -0.460 0.000 1.296 20 L HN 0.721 nan 8.230 nan 0.000 0.427 21 S N 0.194 115.955 115.700 0.103 0.000 2.599 21 S HA 0.678 5.142 4.470 -0.009 0.000 0.294 21 S C -0.993 173.732 174.600 0.209 0.000 1.094 21 S CA -0.801 57.431 58.200 0.053 0.000 0.931 21 S CB 2.072 65.188 63.200 -0.140 0.000 1.093 21 S HN 0.726 nan 8.310 nan 0.000 0.488 22 c N 1.734 120.407 118.600 0.122 0.000 2.431 22 c HA 0.895 5.460 4.570 -0.009 0.000 0.321 22 c C 0.496 174.633 174.090 0.079 0.000 1.202 22 c CA 0.322 56.687 56.329 0.061 0.000 1.398 22 c CB 0.227 42.650 42.510 -0.146 0.000 2.047 22 c HN 1.253 nan 8.230 nan 0.000 0.465 23 G N 3.336 112.185 108.800 0.081 0.000 2.568 23 G HA2 0.807 4.762 3.960 -0.009 0.000 0.313 23 G HA3 0.807 4.762 3.960 -0.009 0.000 0.313 23 G C -0.719 174.082 174.900 -0.165 0.000 1.227 23 G CA -0.015 45.049 45.100 -0.059 0.000 0.979 23 G HN 1.745 nan 8.290 nan 0.000 0.486 24 V N -2.861 116.865 119.914 -0.314 0.000 3.130 24 V HA 0.937 5.051 4.120 -0.009 0.000 0.310 24 V C -0.392 175.532 176.094 -0.283 0.000 1.158 24 V CA -0.896 61.208 62.300 -0.327 0.000 1.029 24 V CB 1.667 33.050 31.823 -0.733 0.000 1.057 24 V HN 0.761 nan 8.190 nan 0.000 0.436 25 S N 1.935 117.537 115.700 -0.163 0.000 2.538 25 S HA 0.628 5.092 4.470 -0.009 0.000 0.288 25 S C 0.027 174.626 174.600 -0.001 0.000 1.108 25 S CA -0.287 57.859 58.200 -0.089 0.000 0.971 25 S CB 1.214 64.407 63.200 -0.012 0.000 1.041 25 S HN 1.065 nan 8.310 nan 0.000 0.483 26 N N 0.368 119.057 118.700 -0.017 0.000 2.909 26 N HA -0.168 4.566 4.740 -0.009 0.000 0.242 26 N C -0.518 175.115 175.510 0.205 0.000 0.975 26 N CA 1.778 54.873 53.050 0.076 0.000 0.921 26 N CB -1.569 36.973 38.487 0.092 0.000 1.112 26 N HN 0.691 nan 8.380 nan 0.000 0.581 27 F N -1.780 118.126 119.950 -0.073 0.000 2.685 27 F HA 0.772 5.293 4.527 -0.010 0.000 0.315 27 F C -0.511 175.245 175.800 -0.074 0.000 1.126 27 F CA -1.354 56.606 58.000 -0.066 0.000 0.950 27 F CB 0.970 39.916 39.000 -0.090 0.000 1.360 27 F HN -0.386 nan 8.300 nan 0.000 0.469 28 R N 2.698 123.176 120.500 -0.036 0.000 2.407 28 R HA 0.333 4.668 4.340 -0.009 0.000 0.303 28 R C 0.916 177.199 176.300 -0.029 0.000 0.981 28 R CA -0.770 55.245 56.100 -0.140 0.000 0.905 28 R CB 1.655 31.940 30.300 -0.024 0.000 1.099 28 R HN 0.918 nan 8.270 nan 0.000 0.459 29 I N 0.162 120.653 120.570 -0.132 0.000 3.111 29 I HA -0.084 4.081 4.170 -0.009 0.000 0.272 29 I C 1.508 177.708 176.117 0.139 0.000 1.268 29 I CA 1.001 62.332 61.300 0.052 0.000 1.467 29 I CB -1.170 36.794 38.000 -0.060 0.000 1.087 29 I HN 0.492 nan 8.210 nan 0.000 0.467 30 S N 2.364 118.110 115.700 0.077 0.000 2.400 30 S HA -0.056 4.408 4.470 -0.009 0.000 0.232 30 S C 1.973 176.599 174.600 0.044 0.000 1.025 30 S CA 1.223 59.452 58.200 0.048 0.000 0.993 30 S CB -0.483 62.729 63.200 0.020 0.000 0.808 30 S HN 0.651 nan 8.310 nan 0.000 0.478 31 A N -0.156 122.693 122.820 0.047 0.000 2.251 31 A HA 0.348 4.662 4.320 -0.009 0.000 0.209 31 A C 0.113 177.530 177.584 -0.279 0.000 1.187 31 A CA -0.194 51.779 52.037 -0.106 0.000 0.823 31 A CB -0.358 18.551 19.000 -0.151 0.000 0.846 31 A HN 0.710 nan 8.150 nan 0.000 0.486 32 H N -0.671 118.417 119.070 0.031 0.000 2.489 32 H HA 0.382 4.933 4.556 -0.009 0.000 0.343 32 H C -0.168 175.161 175.328 0.003 0.000 1.086 32 H CA -0.252 55.805 56.048 0.015 0.000 1.198 32 H CB 1.232 31.011 29.762 0.029 0.000 1.490 32 H HN 0.049 nan 8.280 nan 0.000 0.504 33 T N 5.175 119.779 114.554 0.083 0.000 2.908 33 T HA 0.090 4.434 4.350 -0.009 0.000 0.301 33 T C 0.221 174.916 174.700 -0.009 0.000 1.019 33 T CA 0.105 62.236 62.100 0.052 0.000 1.152 33 T CB 0.005 68.903 68.868 0.052 0.000 0.966 33 T HN 0.289 nan 8.240 nan 0.000 0.540 34 M N 3.553 123.127 119.600 -0.042 0.000 2.598 34 M HA 0.483 4.957 4.480 -0.009 0.000 0.317 34 M C 0.114 176.294 176.300 -0.200 0.000 1.179 34 M CA -0.673 54.527 55.300 -0.167 0.000 0.936 34 M CB 1.859 34.382 32.600 -0.128 0.000 1.713 34 M HN 0.547 nan 8.290 nan 0.000 0.460 35 N N 0.215 118.677 118.700 -0.397 0.000 2.525 35 N HA 0.521 5.255 4.740 -0.009 0.000 0.270 35 N C -1.956 173.319 175.510 -0.391 0.000 1.321 35 N CA -0.465 52.427 53.050 -0.264 0.000 0.797 35 N CB 2.456 40.723 38.487 -0.366 0.000 1.529 35 N HN 0.543 nan 8.380 nan 0.000 0.491 36 W N 0.804 122.075 121.300 -0.049 0.000 2.656 36 W HA 0.609 5.262 4.660 -0.012 0.000 0.327 36 W C -0.539 176.025 176.519 0.075 0.000 1.041 36 W CA -0.456 56.910 57.345 0.035 0.000 1.229 36 W CB 1.547 31.056 29.460 0.081 0.000 1.397 36 W HN 0.008 nan 8.180 nan 0.000 0.479 37 V N 3.758 123.928 119.914 0.426 0.000 2.962 37 V HA 0.655 4.769 4.120 -0.009 0.000 0.313 37 V C -0.401 175.934 176.094 0.401 0.000 1.099 37 V CA -1.406 61.159 62.300 0.443 0.000 0.971 37 V CB 2.184 34.381 31.823 0.623 0.000 1.028 37 V HN 0.558 nan 8.190 nan 0.000 0.430 38 R N 2.334 122.946 120.500 0.187 0.000 2.744 38 R HA 0.771 5.105 4.340 -0.009 0.000 0.279 38 R C -0.989 175.370 176.300 0.098 0.000 0.977 38 R CA -0.980 55.059 56.100 -0.102 0.000 0.906 38 R CB 2.443 32.283 30.300 -0.766 0.000 1.197 38 R HN 0.671 nan 8.270 nan 0.000 0.463 39 R N 2.544 123.118 120.500 0.124 0.000 2.265 39 R HA 0.313 4.647 4.340 -0.009 0.000 0.328 39 R C -0.169 176.166 176.300 0.057 0.000 0.969 39 R CA -0.659 55.540 56.100 0.166 0.000 0.832 39 R CB 1.465 31.939 30.300 0.290 0.000 1.139 39 R HN 0.635 nan 8.270 nan 0.000 0.457 40 V N 2.529 122.473 119.914 0.050 0.000 2.997 40 V HA 0.493 4.608 4.120 -0.009 0.000 0.311 40 V C -2.001 174.120 176.094 0.045 0.000 1.066 40 V CA -1.860 60.461 62.300 0.036 0.000 1.039 40 V CB 1.399 33.244 31.823 0.037 0.000 1.081 40 V HN 0.688 nan 8.190 nan 0.000 0.467 41 P HA 0.020 nan 4.420 nan 0.000 0.223 41 P C 1.399 178.721 177.300 0.036 0.000 1.144 41 P CA 1.647 64.772 63.100 0.041 0.000 0.783 41 P CB -0.030 31.694 31.700 0.040 0.000 0.771 42 G N -1.645 107.176 108.800 0.036 0.000 2.650 42 G HA2 0.203 4.157 3.960 -0.009 0.000 0.214 42 G HA3 0.203 4.157 3.960 -0.009 0.000 0.214 42 G C 1.185 176.102 174.900 0.029 0.000 1.136 42 G CA 0.641 45.760 45.100 0.030 0.000 0.789 42 G HN 0.405 nan 8.290 nan 0.000 0.536 43 G N -1.469 107.352 108.800 0.036 0.000 2.284 43 G HA2 0.006 3.960 3.960 -0.009 0.000 0.201 43 G HA3 0.006 3.960 3.960 -0.009 0.000 0.201 43 G C 0.753 175.674 174.900 0.036 0.000 0.998 43 G CA 0.146 45.266 45.100 0.033 0.000 0.651 43 G HN 1.007 nan 8.290 nan 0.000 0.489 44 G N 0.005 108.829 108.800 0.041 0.000 2.539 44 G HA2 0.590 4.545 3.960 -0.009 0.000 0.258 44 G HA3 0.590 4.545 3.960 -0.009 0.000 0.258 44 G C 0.059 175.003 174.900 0.074 0.000 1.202 44 G CA -0.484 44.645 45.100 0.047 0.000 0.851 44 G HN 0.572 nan 8.290 nan 0.000 0.556 45 L N 0.491 121.768 121.223 0.089 0.000 2.325 45 L HA 0.439 4.773 4.340 -0.009 0.000 0.279 45 L C 0.092 177.062 176.870 0.165 0.000 1.054 45 L CA -0.410 54.518 54.840 0.147 0.000 0.804 45 L CB 1.654 43.807 42.059 0.157 0.000 1.200 45 L HN 0.507 nan 8.230 nan 0.000 0.436 46 E N 1.940 122.255 120.200 0.192 0.000 2.218 46 E HA 0.116 4.460 4.350 -0.009 0.000 0.263 46 E C -1.427 175.341 176.600 0.280 0.000 0.879 46 E CA -0.689 55.829 56.400 0.196 0.000 0.762 46 E CB 2.021 31.788 29.700 0.113 0.000 1.166 46 E HN 0.404 nan 8.360 nan 0.000 0.415 47 W N 4.573 125.976 121.300 0.171 0.000 2.210 47 W HA 0.102 4.759 4.660 -0.005 0.000 0.330 47 W C -0.264 176.381 176.519 0.209 0.000 1.334 47 W CA 0.209 57.687 57.345 0.222 0.000 1.227 47 W CB 0.624 30.203 29.460 0.199 0.000 1.178 47 W HN 0.329 nan 8.180 nan 0.000 0.560 48 V N 4.408 123.893 119.914 -0.715 0.000 2.948 48 V HA 0.505 4.619 4.120 -0.009 0.000 0.234 48 V C 0.624 176.174 176.094 -0.906 0.000 1.205 48 V CA 0.813 62.793 62.300 -0.534 0.000 1.234 48 V CB -0.335 31.520 31.823 0.053 0.000 1.020 48 V HN 0.739 nan 8.190 nan 0.000 0.491 49 A N -0.595 121.733 122.820 -0.819 0.000 2.612 49 A HA 0.785 5.100 4.320 -0.009 0.000 0.293 49 A C -0.901 176.685 177.584 0.004 0.000 1.075 49 A CA 0.148 51.889 52.037 -0.493 0.000 0.680 49 A CB 1.893 20.809 19.000 -0.139 0.000 1.279 49 A HN 0.234 nan 8.150 nan 0.000 0.411 50 S N 0.559 116.359 115.700 0.167 0.000 2.541 50 S HA 0.805 5.269 4.470 -0.009 0.000 0.280 50 S C -0.957 173.714 174.600 0.119 0.000 1.112 50 S CA -0.441 57.924 58.200 0.276 0.000 0.925 50 S CB 0.984 64.465 63.200 0.468 0.000 1.067 50 S HN 1.325 nan 8.310 nan 0.000 0.479 51 I N 2.508 123.146 120.570 0.112 0.000 3.206 51 I HA 0.610 4.774 4.170 -0.009 0.000 0.313 51 I C -0.032 176.144 176.117 0.100 0.000 1.103 51 I CA -0.800 60.561 61.300 0.102 0.000 0.985 51 I CB 2.341 40.407 38.000 0.110 0.000 1.240 51 I HN 0.863 nan 8.210 nan 0.000 0.464 52 T N 0.338 114.924 114.554 0.054 0.000 2.913 52 T HA 0.274 4.618 4.350 -0.009 0.000 0.297 52 T C 0.525 175.227 174.700 0.003 0.000 1.029 52 T CA 0.203 62.319 62.100 0.026 0.000 1.104 52 T CB 1.262 70.137 68.868 0.011 0.000 0.964 52 T HN 0.771 nan 8.240 nan 0.000 0.532 53 S N 1.156 116.857 115.700 0.002 0.000 3.270 53 S HA -0.250 4.214 4.470 -0.009 0.000 0.293 53 S C 1.053 175.639 174.600 -0.024 0.000 1.278 53 S CA 0.901 59.093 58.200 -0.014 0.000 1.038 53 S CB -2.232 60.949 63.200 -0.032 0.000 1.218 53 S HN 1.481 nan 8.310 nan 0.000 0.659 54 S N -1.706 113.991 115.700 -0.005 0.000 3.476 54 S HA -0.273 4.192 4.470 -0.009 0.000 0.309 54 S C 1.256 175.817 174.600 -0.065 0.000 1.222 54 S CA 1.363 59.565 58.200 0.005 0.000 0.922 54 S CB -2.203 61.016 63.200 0.032 0.000 1.023 54 S HN 0.838 nan 8.310 nan 0.000 0.591 55 T N -0.272 114.175 114.554 -0.178 0.000 2.684 55 T HA -0.092 4.253 4.350 -0.009 0.000 0.267 55 T C 0.576 174.965 174.700 -0.518 0.000 1.036 55 T CA 1.625 63.456 62.100 -0.449 0.000 1.148 55 T CB -0.165 68.228 68.868 -0.791 0.000 0.863 55 T HN 0.675 nan 8.240 nan 0.000 0.436 56 Y N 0.200 120.533 120.300 0.055 0.000 2.425 56 Y HA 0.600 5.154 4.550 0.006 0.000 0.344 56 Y C 0.158 176.095 175.900 0.063 0.000 0.969 56 Y CA -1.400 56.738 58.100 0.063 0.000 1.052 56 Y CB 1.560 40.053 38.460 0.055 0.000 1.215 56 Y HN -0.228 nan 8.280 nan 0.000 0.451 57 R N 2.658 123.286 120.500 0.213 0.000 2.513 57 R HA 0.461 4.796 4.340 -0.009 0.000 0.301 57 R C -1.666 174.659 176.300 0.040 0.000 0.968 57 R CA -0.800 55.347 56.100 0.078 0.000 0.872 57 R CB 2.030 32.406 30.300 0.127 0.000 1.177 57 R HN 0.680 nan 8.270 nan 0.000 0.444 58 D N 1.845 122.175 120.400 -0.116 0.000 2.671 58 D HA 0.399 5.033 4.640 -0.009 0.000 0.232 58 D C -1.013 175.186 176.300 -0.169 0.000 1.114 58 D CA -0.332 53.722 54.000 0.090 0.000 0.858 58 D CB 2.374 43.369 40.800 0.326 0.000 1.544 58 D HN 0.298 nan 8.370 nan 0.000 0.471 59 Y N -0.174 120.277 120.300 0.252 0.000 2.562 59 Y HA 0.471 5.014 4.550 -0.011 0.000 0.345 59 Y C 0.290 176.180 175.900 -0.016 0.000 1.045 59 Y CA -1.142 56.916 58.100 -0.069 0.000 1.028 59 Y CB 1.531 39.972 38.460 -0.032 0.000 1.297 59 Y HN 0.406 nan 8.280 nan 0.000 0.463 60 A N 1.116 123.855 122.820 -0.135 0.000 2.483 60 A HA 0.091 4.405 4.320 -0.009 0.000 0.238 60 A C 0.764 178.392 177.584 0.073 0.000 1.070 60 A CA -0.025 52.060 52.037 0.081 0.000 0.770 60 A CB 0.088 19.067 19.000 -0.036 0.000 1.008 60 A HN 0.885 nan 8.150 nan 0.000 0.497 61 D N 1.833 122.295 120.400 0.104 0.000 2.149 61 D HA -0.135 4.500 4.640 -0.009 0.000 0.198 61 D C 2.109 178.399 176.300 -0.016 0.000 0.990 61 D CA 1.908 55.941 54.000 0.056 0.000 0.839 61 D CB -0.282 40.556 40.800 0.063 0.000 0.948 61 D HN 0.676 nan 8.370 nan 0.000 0.460 62 A N 0.397 123.193 122.820 -0.041 0.000 2.070 62 A HA -0.079 4.235 4.320 -0.009 0.000 0.220 62 A C 2.155 179.609 177.584 -0.216 0.000 1.159 62 A CA 1.605 53.586 52.037 -0.094 0.000 0.656 62 A CB -0.183 18.774 19.000 -0.071 0.000 0.800 62 A HN 0.266 nan 8.150 nan 0.000 0.453 63 V N -4.153 115.575 119.914 -0.310 0.000 3.477 63 V HA 0.278 4.392 4.120 -0.009 0.000 0.297 63 V C 0.316 176.171 176.094 -0.398 0.000 1.433 63 V CA -0.435 61.496 62.300 -0.614 0.000 1.052 63 V CB -0.563 30.500 31.823 -1.266 0.000 0.895 63 V HN 0.279 nan 8.190 nan 0.000 0.438 64 K N 1.849 122.117 120.400 -0.220 0.000 2.524 64 K HA 0.384 4.698 4.320 -0.009 0.000 0.279 64 K C 1.352 177.838 176.600 -0.190 0.000 0.993 64 K CA 1.192 57.356 56.287 -0.205 0.000 1.030 64 K CB 0.185 32.639 32.500 -0.077 0.000 0.891 64 K HN 0.718 nan 8.250 nan 0.000 0.488 65 G N 2.249 110.916 108.800 -0.223 0.000 2.184 65 G HA2 -0.336 3.618 3.960 -0.009 0.000 0.264 65 G HA3 -0.336 3.618 3.960 -0.009 0.000 0.264 65 G C 0.870 175.717 174.900 -0.089 0.000 0.975 65 G CA 0.641 45.660 45.100 -0.135 0.000 0.642 65 G HN 0.697 nan 8.290 nan 0.000 0.536 66 R N -1.726 118.727 120.500 -0.078 0.000 2.310 66 R HA 0.372 4.706 4.340 -0.009 0.000 0.199 66 R C 0.068 176.541 176.300 0.288 0.000 0.891 66 R CA 0.113 56.259 56.100 0.077 0.000 1.060 66 R CB 0.434 30.781 30.300 0.080 0.000 1.188 66 R HN 0.238 nan 8.270 nan 0.000 0.607 67 F N 0.603 120.442 119.950 -0.184 0.000 2.458 67 F HA 0.450 4.972 4.527 -0.009 0.000 0.330 67 F C 0.189 175.875 175.800 -0.189 0.000 1.082 67 F CA -0.931 56.982 58.000 -0.145 0.000 0.995 67 F CB 2.020 40.991 39.000 -0.049 0.000 1.170 67 F HN -0.296 nan 8.300 nan 0.000 0.478 68 T N 1.938 116.572 114.554 0.134 0.000 2.886 68 T HA 0.509 4.853 4.350 -0.009 0.000 0.292 68 T C -1.271 173.580 174.700 0.251 0.000 1.012 68 T CA -0.600 61.624 62.100 0.207 0.000 0.982 68 T CB 2.166 71.078 68.868 0.073 0.000 1.018 68 T HN 0.430 nan 8.240 nan 0.000 0.451 69 V N 2.493 122.629 119.914 0.370 0.000 2.513 69 V HA 0.841 4.955 4.120 -0.009 0.000 0.299 69 V C -0.714 175.520 176.094 0.234 0.000 1.035 69 V CA -0.039 62.410 62.300 0.249 0.000 0.889 69 V CB 1.854 33.809 31.823 0.220 0.000 0.988 69 V HN 0.986 nan 8.190 nan 0.000 0.440 70 S N 5.704 121.564 115.700 0.267 0.000 2.595 70 S HA 0.771 5.235 4.470 -0.009 0.000 0.281 70 S C -1.051 173.737 174.600 0.313 0.000 1.117 70 S CA -0.916 57.435 58.200 0.253 0.000 0.873 70 S CB 1.974 65.298 63.200 0.208 0.000 1.108 70 S HN 0.967 nan 8.310 nan 0.000 0.477 71 R N 0.428 121.076 120.500 0.247 0.000 2.771 71 R HA 0.711 5.046 4.340 -0.009 0.000 0.274 71 R C -2.148 174.286 176.300 0.223 0.000 0.987 71 R CA -0.827 55.408 56.100 0.225 0.000 0.908 71 R CB 1.400 31.782 30.300 0.136 0.000 1.213 71 R HN 0.472 nan 8.270 nan 0.000 0.468 72 D N 1.100 121.638 120.400 0.230 0.000 2.454 72 D HA 0.183 4.817 4.640 -0.009 0.000 0.247 72 D C -0.426 175.937 176.300 0.105 0.000 1.129 72 D CA -0.471 53.656 54.000 0.211 0.000 0.877 72 D CB 1.457 42.482 40.800 0.376 0.000 1.082 72 D HN 0.499 nan 8.370 nan 0.000 0.537 73 D N 2.928 123.365 120.400 0.063 0.000 2.277 73 D HA -0.018 4.617 4.640 -0.009 0.000 0.208 73 D C 1.962 178.256 176.300 -0.010 0.000 0.962 73 D CA 0.413 54.421 54.000 0.013 0.000 0.865 73 D CB 0.603 41.413 40.800 0.017 0.000 0.939 73 D HN 0.479 nan 8.370 nan 0.000 0.510 74 L N 0.330 121.565 121.223 0.019 0.000 2.131 74 L HA -0.017 4.317 4.340 -0.009 0.000 0.206 74 L C 1.689 178.548 176.870 -0.017 0.000 1.087 74 L CA 1.020 55.864 54.840 0.008 0.000 0.767 74 L CB -0.000 42.078 42.059 0.032 0.000 0.917 74 L HN -0.090 nan 8.230 nan 0.000 0.441 75 E N -0.977 119.221 120.200 -0.004 0.000 2.538 75 E HA 0.020 4.364 4.350 -0.009 0.000 0.207 75 E C -0.783 175.579 176.600 -0.397 0.000 1.002 75 E CA -0.113 56.241 56.400 -0.077 0.000 0.952 75 E CB 0.629 30.425 29.700 0.159 0.000 1.031 75 E HN 0.254 nan 8.360 nan 0.000 0.476 76 D N 0.260 120.472 120.400 -0.313 0.000 2.760 76 D HA -0.175 4.460 4.640 -0.009 0.000 0.244 76 D C -0.885 174.985 176.300 -0.715 0.000 1.123 76 D CA 1.042 54.763 54.000 -0.464 0.000 0.719 76 D CB -1.391 39.098 40.800 -0.517 0.000 1.045 76 D HN 0.171 nan 8.370 nan 0.000 0.426 77 F N -0.830 119.045 119.950 -0.125 0.000 2.577 77 F HA 0.610 5.130 4.527 -0.010 0.000 0.318 77 F C 0.535 176.207 175.800 -0.214 0.000 1.065 77 F CA -0.998 56.865 58.000 -0.227 0.000 0.929 77 F CB 1.931 40.745 39.000 -0.310 0.000 1.237 77 F HN -0.247 nan 8.300 nan 0.000 0.468 78 V N 1.754 121.628 119.914 -0.067 0.000 2.735 78 V HA 0.475 4.590 4.120 -0.009 0.000 0.310 78 V C -1.312 174.783 176.094 0.003 0.000 1.061 78 V CA -1.131 61.195 62.300 0.043 0.000 0.913 78 V CB 2.052 33.905 31.823 0.049 0.000 1.005 78 V HN 0.569 nan 8.190 nan 0.000 0.428 79 Y N 3.236 123.751 120.300 0.357 0.000 2.524 79 Y HA 0.797 5.341 4.550 -0.010 0.000 0.344 79 Y C -0.470 175.456 175.900 0.043 0.000 1.012 79 Y CA -0.949 57.273 58.100 0.203 0.000 1.068 79 Y CB 2.122 40.622 38.460 0.067 0.000 1.249 79 Y HN 0.517 nan 8.280 nan 0.000 0.468 80 L N 2.754 123.867 121.223 -0.184 0.000 2.446 80 L HA 0.484 4.819 4.340 -0.009 0.000 0.268 80 L C -1.168 175.434 176.870 -0.448 0.000 0.975 80 L CA -0.317 54.203 54.840 -0.533 0.000 0.848 80 L CB 1.483 42.690 42.059 -1.420 0.000 1.225 80 L HN 0.670 nan 8.230 nan 0.000 0.410 81 Q N 4.632 124.258 119.800 -0.291 0.000 2.212 81 Q HA 0.824 5.158 4.340 -0.009 0.000 0.238 81 Q C -1.060 174.665 176.000 -0.459 0.000 0.955 81 Q CA -0.436 55.189 55.803 -0.298 0.000 0.906 81 Q CB 2.060 30.701 28.738 -0.161 0.000 1.215 81 Q HN 0.653 nan 8.270 nan 0.000 0.478 82 M N 0.389 120.031 119.600 0.071 0.000 2.660 82 M HA 0.383 4.858 4.480 -0.009 0.000 0.281 82 M C -1.463 174.887 176.300 0.084 0.000 1.131 82 M CA -0.485 54.875 55.300 0.100 0.000 0.858 82 M CB 2.524 35.156 32.600 0.054 0.000 1.732 82 M HN 0.441 nan 8.290 nan 0.000 0.516 83 R N 0.031 120.590 120.500 0.100 0.000 2.854 83 R HA 0.622 4.957 4.340 -0.009 0.000 0.271 83 R C 0.573 176.922 176.300 0.082 0.000 0.996 83 R CA -0.805 55.341 56.100 0.077 0.000 0.961 83 R CB 2.153 32.491 30.300 0.064 0.000 1.182 83 R HN 0.504 nan 8.270 nan 0.000 0.479 84 V N 1.954 121.908 119.914 0.067 0.000 2.392 84 V HA -0.251 3.863 4.120 -0.009 0.000 0.249 84 V C 2.058 178.197 176.094 0.075 0.000 1.059 84 V CA 2.169 64.509 62.300 0.067 0.000 1.051 84 V CB -0.513 31.343 31.823 0.055 0.000 0.658 84 V HN 0.816 nan 8.190 nan 0.000 0.455 85 E N -0.467 119.775 120.200 0.070 0.000 2.478 85 E HA -0.198 4.146 4.350 -0.009 0.000 0.198 85 E C 0.972 177.634 176.600 0.103 0.000 1.046 85 E CA 0.932 57.374 56.400 0.071 0.000 0.870 85 E CB -0.371 29.359 29.700 0.050 0.000 0.818 85 E HN 0.559 nan 8.360 nan 0.000 0.527 86 D N 1.608 122.096 120.400 0.146 0.000 2.363 86 D HA -0.022 4.612 4.640 -0.009 0.000 0.220 86 D C -0.013 176.462 176.300 0.292 0.000 0.994 86 D CA 0.496 54.652 54.000 0.261 0.000 0.890 86 D CB -0.099 40.898 40.800 0.329 0.000 0.906 86 D HN 0.063 nan 8.370 nan 0.000 0.530 87 T N 1.527 116.190 114.554 0.182 0.000 2.793 87 T HA 0.392 4.736 4.350 -0.009 0.000 0.289 87 T C 0.304 175.092 174.700 0.147 0.000 0.956 87 T CA 0.099 62.296 62.100 0.162 0.000 1.177 87 T CB 0.664 69.592 68.868 0.100 0.000 0.897 87 T HN 0.152 nan 8.240 nan 0.000 0.533 88 A N 3.878 126.810 122.820 0.187 0.000 2.467 88 A HA 0.696 5.011 4.320 -0.009 0.000 0.301 88 A C -1.549 176.088 177.584 0.088 0.000 1.126 88 A CA -0.929 51.144 52.037 0.060 0.000 0.632 88 A CB 0.802 19.699 19.000 -0.172 0.000 1.331 88 A HN 0.678 nan 8.150 nan 0.000 0.482 89 I N 0.832 121.375 120.570 -0.046 0.000 2.336 89 I HA 0.418 4.583 4.170 -0.009 0.000 0.292 89 I C -1.306 174.598 176.117 -0.355 0.000 0.991 89 I CA -0.343 60.881 61.300 -0.128 0.000 1.227 89 I CB 1.085 38.956 38.000 -0.215 0.000 1.366 89 I HN 0.534 nan 8.210 nan 0.000 0.466 90 Y N 5.701 125.853 120.300 -0.247 0.000 2.330 90 Y HA 0.466 5.010 4.550 -0.010 0.000 0.336 90 Y C -0.601 175.229 175.900 -0.116 0.000 1.036 90 Y CA -0.382 57.681 58.100 -0.061 0.000 1.125 90 Y CB 0.966 39.491 38.460 0.109 0.000 1.194 90 Y HN 0.327 nan 8.280 nan 0.000 0.469 91 Y N 1.335 121.901 120.300 0.444 0.000 2.446 91 Y HA 0.513 5.057 4.550 -0.010 0.000 0.345 91 Y C -0.054 175.858 175.900 0.020 0.000 0.984 91 Y CA -1.558 56.718 58.100 0.294 0.000 1.058 91 Y CB 1.222 39.940 38.460 0.430 0.000 1.220 91 Y HN 0.673 nan 8.280 nan 0.000 0.455 92 c N 0.866 119.366 118.600 -0.166 0.000 2.388 92 c HA 0.972 5.536 4.570 -0.009 0.000 0.362 92 c C 0.127 173.942 174.090 -0.459 0.000 1.266 92 c CA -0.702 55.193 56.329 -0.724 0.000 2.028 92 c CB -0.366 41.534 42.510 -1.017 0.000 2.440 92 c HN 0.970 nan 8.230 nan 0.000 0.547 93 A N 3.849 126.267 122.820 -0.669 0.000 2.398 93 A HA 0.772 5.086 4.320 -0.009 0.000 0.301 93 A C -0.389 176.717 177.584 -0.797 0.000 1.041 93 A CA -0.613 50.891 52.037 -0.889 0.000 0.711 93 A CB 0.915 19.010 19.000 -1.509 0.000 1.240 93 A HN 1.032 nan 8.150 nan 0.000 0.420 94 R N 1.917 122.052 120.500 -0.609 0.000 2.357 94 R HA 0.402 4.736 4.340 -0.009 0.000 0.296 94 R C -0.438 175.625 176.300 -0.396 0.000 1.052 94 R CA -0.372 55.462 56.100 -0.444 0.000 0.988 94 R CB 0.769 30.804 30.300 -0.442 0.000 1.025 94 R HN 0.700 nan 8.270 nan 0.000 0.469 95 K N 2.418 122.689 120.400 -0.214 0.000 2.183 95 K HA 0.494 4.808 4.320 -0.009 0.000 0.274 95 K C -0.910 175.786 176.600 0.159 0.000 1.009 95 K CA -0.262 56.025 56.287 -0.001 0.000 0.888 95 K CB 1.528 34.055 32.500 0.045 0.000 1.078 95 K HN 0.881 nan 8.250 nan 0.000 0.459 96 G N 0.863 109.746 108.800 0.139 0.000 2.328 96 G HA2 0.293 4.247 3.960 -0.009 0.000 0.295 96 G HA3 0.293 4.247 3.960 -0.009 0.000 0.295 96 G C -1.485 173.465 174.900 0.084 0.000 1.413 96 G CA -0.381 44.815 45.100 0.159 0.000 0.817 96 G HN 0.685 nan 8.290 nan 0.000 0.546 97 S N -1.610 114.130 115.700 0.067 0.000 2.794 97 S HA 0.612 5.077 4.470 -0.009 0.000 0.299 97 S C 0.818 175.435 174.600 0.030 0.000 1.179 97 S CA 0.534 58.756 58.200 0.036 0.000 0.838 97 S CB 1.515 64.730 63.200 0.025 0.000 1.206 97 S HN 0.844 nan 8.310 nan 0.000 0.523 98 D N 1.076 121.484 120.400 0.014 0.000 2.104 98 D HA -0.198 4.436 4.640 -0.009 0.000 0.194 98 D C 1.265 177.571 176.300 0.010 0.000 0.994 98 D CA 1.241 55.246 54.000 0.009 0.000 0.830 98 D CB -0.221 40.581 40.800 0.003 0.000 0.959 98 D HN 0.582 nan 8.370 nan 0.000 0.452 99 R N -0.966 119.537 120.500 0.005 0.000 2.437 99 R HA 0.176 4.510 4.340 -0.009 0.000 0.257 99 R C -0.151 176.146 176.300 -0.005 0.000 0.927 99 R CA -0.489 55.611 56.100 -0.001 0.000 1.078 99 R CB 0.362 30.661 30.300 -0.003 0.000 1.161 99 R HN -0.003 nan 8.270 nan 0.000 0.529 100 F N 3.039 122.998 119.950 0.015 0.000 2.512 100 F HA 0.015 4.534 4.527 -0.012 0.000 0.350 100 F C 1.131 176.945 175.800 0.023 0.000 1.212 100 F CA -1.232 56.717 58.000 -0.087 0.000 1.099 100 F CB 0.098 38.944 39.000 -0.256 0.000 1.238 100 F HN 0.134 nan 8.300 nan 0.000 0.600 101 D N 1.038 121.506 120.400 0.114 0.000 2.354 101 D HA 0.208 4.843 4.640 -0.009 0.000 0.209 101 D C 0.252 176.587 176.300 0.059 0.000 1.015 101 D CA 0.297 54.351 54.000 0.089 0.000 0.867 101 D CB 0.331 41.140 40.800 0.015 0.000 0.933 101 D HN 0.285 nan 8.370 nan 0.000 0.520 102 A N -0.557 122.234 122.820 -0.048 0.000 2.488 102 A HA 0.589 4.903 4.320 -0.009 0.000 0.298 102 A C -1.987 175.555 177.584 -0.070 0.000 1.044 102 A CA -0.933 51.092 52.037 -0.021 0.000 0.693 102 A CB 1.124 19.977 19.000 -0.245 0.000 1.272 102 A HN 0.097 nan 8.150 nan 0.000 0.402 103 W N 0.863 122.121 121.300 -0.068 0.000 2.950 103 W HA 0.639 5.294 4.660 -0.008 0.000 0.340 103 W C 0.559 177.081 176.519 0.004 0.000 1.139 103 W CA -0.223 57.096 57.345 -0.042 0.000 1.188 103 W CB 1.895 31.316 29.460 -0.065 0.000 1.426 103 W HN 1.061 nan 8.180 nan 0.000 0.531 104 G N 1.460 110.424 108.800 0.273 0.000 2.528 104 G HA2 0.435 4.390 3.960 -0.009 0.000 0.289 104 G HA3 0.435 4.390 3.960 -0.009 0.000 0.289 104 G C -1.693 173.409 174.900 0.338 0.000 1.192 104 G CA -1.113 44.123 45.100 0.226 0.000 0.921 104 G HN 0.290 nan 8.290 nan 0.000 0.512 105 P HA 0.116 nan 4.420 nan 0.000 0.229 105 P C 0.890 178.388 177.300 0.331 0.000 1.160 105 P CA 1.232 64.486 63.100 0.257 0.000 0.777 105 P CB 0.157 31.948 31.700 0.153 0.000 0.814 106 G N -1.087 107.880 108.800 0.278 0.000 2.692 106 G HA2 -0.050 3.904 3.960 -0.009 0.000 0.686 106 G HA3 -0.050 3.904 3.960 -0.009 0.000 0.686 106 G C -1.004 173.913 174.900 0.029 0.000 1.243 106 G CA -0.445 44.665 45.100 0.016 0.000 0.782 106 G HN 0.327 nan 8.290 nan 0.000 0.625 107 T N -0.089 114.481 114.554 0.026 0.000 2.841 107 T HA 0.597 4.941 4.350 -0.009 0.000 0.283 107 T C 0.201 174.933 174.700 0.052 0.000 1.000 107 T CA -0.189 61.943 62.100 0.053 0.000 0.977 107 T CB 1.489 70.406 68.868 0.081 0.000 0.979 107 T HN 1.219 nan 8.240 nan 0.000 0.446 108 V N 5.562 125.499 119.914 0.038 0.000 2.488 108 V HA 0.437 4.552 4.120 -0.009 0.000 0.277 108 V C -0.090 176.031 176.094 0.044 0.000 1.046 108 V CA -0.213 62.117 62.300 0.051 0.000 0.986 108 V CB 1.315 33.159 31.823 0.035 0.000 0.989 108 V HN 0.718 nan 8.190 nan 0.000 0.475 109 V N 4.404 124.372 119.914 0.091 0.000 2.531 109 V HA 0.630 4.745 4.120 -0.009 0.000 0.301 109 V C -0.054 176.085 176.094 0.075 0.000 1.034 109 V CA -0.379 61.941 62.300 0.033 0.000 0.865 109 V CB 2.149 33.941 31.823 -0.053 0.000 0.995 109 V HN 0.931 nan 8.190 nan 0.000 0.424 110 T N 4.216 118.787 114.554 0.030 0.000 2.937 110 T HA 0.644 4.988 4.350 -0.009 0.000 0.297 110 T C -1.231 173.482 174.700 0.023 0.000 0.991 110 T CA -0.361 61.764 62.100 0.041 0.000 0.990 110 T CB 1.377 70.263 68.868 0.031 0.000 0.991 110 T HN 0.358 nan 8.240 nan 0.000 0.440 111 V N 5.589 125.528 119.914 0.041 0.000 2.357 111 V HA 0.547 4.662 4.120 -0.009 0.000 0.284 111 V C 0.590 176.708 176.094 0.041 0.000 1.018 111 V CA -0.873 61.449 62.300 0.035 0.000 0.841 111 V CB 1.333 33.188 31.823 0.053 0.000 0.991 111 V HN 1.074 nan 8.190 nan 0.000 0.437 112 S N 6.300 122.021 115.700 0.035 0.000 2.586 112 S HA 0.429 4.893 4.470 -0.009 0.000 0.274 112 S C -1.510 173.132 174.600 0.069 0.000 1.281 112 S CA -1.285 56.945 58.200 0.050 0.000 1.035 112 S CB 1.490 64.718 63.200 0.047 0.000 0.962 112 S HN 0.609 nan 8.310 nan 0.000 0.512 113 P HA 0.070 nan 4.420 nan 0.000 0.225 113 P C 0.248 177.601 177.300 0.088 0.000 1.156 113 P CA 0.627 63.769 63.100 0.070 0.000 0.787 113 P CB -0.153 31.581 31.700 0.057 0.000 0.802 114 A N 0.979 123.870 122.820 0.118 0.000 2.376 114 A HA 0.312 4.626 4.320 -0.009 0.000 0.298 114 A C 1.418 179.149 177.584 0.245 0.000 1.271 114 A CA -0.042 52.086 52.037 0.153 0.000 0.926 114 A CB -0.224 18.886 19.000 0.182 0.000 1.141 114 A HN 0.222 nan 8.150 nan 0.000 0.539 115 S N 1.464 117.275 115.700 0.185 0.000 2.528 115 S HA 0.145 4.609 4.470 -0.009 0.000 0.219 115 S C 0.646 175.406 174.600 0.266 0.000 0.985 115 S CA 0.679 59.026 58.200 0.244 0.000 0.914 115 S CB -0.361 62.923 63.200 0.139 0.000 0.776 115 S HN 1.176 nan 8.310 nan 0.000 0.526 116 T N -0.869 113.684 114.554 -0.002 0.000 2.923 116 T HA 0.631 4.975 4.350 -0.009 0.000 0.311 116 T C -1.411 172.906 174.700 -0.638 0.000 1.183 116 T CA -0.825 61.076 62.100 -0.331 0.000 1.020 116 T CB 2.322 71.144 68.868 -0.077 0.000 1.165 116 T HN 0.162 nan 8.240 nan 0.000 0.482 117 K N 1.354 121.179 120.400 -0.957 0.000 2.535 117 K HA 0.577 4.891 4.320 -0.009 0.000 0.250 117 K C 0.233 176.548 176.600 -0.474 0.000 0.948 117 K CA -0.622 55.267 56.287 -0.662 0.000 0.796 117 K CB 1.766 33.805 32.500 -0.769 0.000 1.216 117 K HN 1.018 nan 8.250 nan 0.000 0.432 118 G N 4.029 112.652 108.800 -0.295 0.000 2.527 118 G HA2 0.298 4.253 3.960 -0.009 0.000 0.248 118 G HA3 0.298 4.253 3.960 -0.009 0.000 0.248 118 G C -2.405 172.367 174.900 -0.214 0.000 1.231 118 G CA -0.809 44.115 45.100 -0.294 0.000 0.838 118 G HN 0.406 nan 8.290 nan 0.000 0.570 119 P HA 0.316 nan 4.420 nan 0.000 0.278 119 P C -0.522 176.700 177.300 -0.131 0.000 1.258 119 P CA -0.553 62.500 63.100 -0.078 0.000 0.811 119 P CB 1.471 33.117 31.700 -0.090 0.000 1.063 120 S N -0.306 115.306 115.700 -0.147 0.000 2.525 120 S HA 0.452 4.916 4.470 -0.009 0.000 0.290 120 S C -0.175 174.061 174.600 -0.607 0.000 1.152 120 S CA -0.629 57.339 58.200 -0.387 0.000 1.072 120 S CB 0.843 63.810 63.200 -0.387 0.000 1.027 120 S HN 0.198 nan 8.310 nan 0.000 0.500 121 V N 3.867 123.365 119.914 -0.693 0.000 2.409 121 V HA 0.528 4.643 4.120 -0.009 0.000 0.291 121 V C -1.207 174.536 176.094 -0.585 0.000 1.020 121 V CA -0.570 61.425 62.300 -0.508 0.000 0.848 121 V CB 0.426 32.084 31.823 -0.274 0.000 0.990 121 V HN 0.754 nan 8.190 nan 0.000 0.430 122 F N 5.968 125.933 119.950 0.024 0.000 2.495 122 F HA 0.635 5.156 4.527 -0.009 0.000 0.327 122 F C -2.151 173.679 175.800 0.050 0.000 1.103 122 F CA -2.994 55.026 58.000 0.034 0.000 0.949 122 F CB 1.871 40.893 39.000 0.036 0.000 1.142 122 F HN 0.278 nan 8.300 nan 0.000 0.457 123 P HA 0.153 nan 4.420 nan 0.000 0.271 123 P C 0.232 177.635 177.300 0.172 0.000 1.216 123 P CA -0.048 63.161 63.100 0.182 0.000 0.776 123 P CB 1.344 33.135 31.700 0.152 0.000 0.881 124 L N 1.426 122.750 121.223 0.168 0.000 2.567 124 L HA 0.195 4.529 4.340 -0.009 0.000 0.225 124 L C 0.967 177.893 176.870 0.093 0.000 1.119 124 L CA 0.049 54.965 54.840 0.126 0.000 0.871 124 L CB -0.579 41.559 42.059 0.133 0.000 1.036 124 L HN 0.490 nan 8.230 nan 0.000 0.459 125 A N 1.373 124.254 122.820 0.102 0.000 1.523 125 A HA -0.149 4.166 4.320 -0.009 0.000 0.304 125 A C -1.927 175.682 177.584 0.042 0.000 1.248 125 A CA -0.498 51.584 52.037 0.075 0.000 1.350 125 A CB -1.299 17.744 19.000 0.072 0.000 0.916 125 A HN 0.238 nan 8.150 nan 0.000 0.186 136 G N -0.790 108.010 108.800 0.000 0.000 2.474 136 G HA2 0.550 4.504 3.960 -0.009 0.000 0.234 136 G HA3 0.550 4.504 3.960 -0.009 0.000 0.234 136 G C -1.217 173.677 174.900 -0.009 0.000 1.204 136 G CA 0.149 45.247 45.100 -0.003 0.000 0.939 136 G HN 0.441 nan 8.290 nan 0.000 0.491 137 T N 0.361 114.908 114.554 -0.013 0.000 2.875 137 T HA 0.713 5.057 4.350 -0.009 0.000 0.284 137 T C -0.212 174.471 174.700 -0.030 0.000 0.995 137 T CA 0.665 62.752 62.100 -0.022 0.000 1.060 137 T CB 1.018 69.875 68.868 -0.019 0.000 0.967 137 T HN 1.513 nan 8.240 nan 0.000 0.476 138 A N 2.108 124.898 122.820 -0.050 0.000 2.520 138 A HA 0.859 5.173 4.320 -0.009 0.000 0.298 138 A C -0.966 176.557 177.584 -0.102 0.000 1.051 138 A CA -0.730 51.269 52.037 -0.063 0.000 0.690 138 A CB 1.453 20.416 19.000 -0.062 0.000 1.281 138 A HN 1.029 nan 8.150 nan 0.000 0.402 139 A N 1.041 123.809 122.820 -0.086 0.000 2.355 139 A HA 0.914 5.228 4.320 -0.009 0.000 0.324 139 A C -0.679 176.842 177.584 -0.106 0.000 1.117 139 A CA -0.422 51.554 52.037 -0.102 0.000 0.785 139 A CB 0.695 19.671 19.000 -0.041 0.000 1.254 139 A HN 2.102 nan 8.150 nan 0.000 0.453 140 L N -0.963 120.168 121.223 -0.153 0.000 2.600 140 L HA 1.075 5.409 4.340 -0.009 0.000 0.257 140 L C -0.006 176.842 176.870 -0.036 0.000 1.048 140 L CA -0.070 54.716 54.840 -0.090 0.000 0.869 140 L CB 1.321 43.297 42.059 -0.139 0.000 1.482 140 L HN 1.345 nan 8.230 nan 0.000 0.408 141 G N -1.519 107.381 108.800 0.166 0.000 2.554 141 G HA2 0.585 4.540 3.960 -0.009 0.000 0.306 141 G HA3 0.585 4.540 3.960 -0.009 0.000 0.306 141 G C -2.086 173.080 174.900 0.443 0.000 1.320 141 G CA -0.410 44.921 45.100 0.386 0.000 0.800 141 G HN 0.793 nan 8.290 nan 0.000 0.481 142 c N -0.352 118.473 118.600 0.375 0.000 2.535 142 c HA 0.653 5.218 4.570 -0.009 0.000 0.319 142 c C -0.544 173.652 174.090 0.176 0.000 1.171 142 c CA -0.616 55.828 56.329 0.191 0.000 1.394 142 c CB 0.781 43.289 42.510 -0.004 0.000 1.990 142 c HN 0.775 nan 8.230 nan 0.000 0.466 143 L N 4.861 126.192 121.223 0.180 0.000 2.281 143 L HA 0.617 4.952 4.340 -0.009 0.000 0.285 143 L C -0.441 176.518 176.870 0.148 0.000 1.074 143 L CA 0.297 55.258 54.840 0.202 0.000 0.817 143 L CB 1.026 43.253 42.059 0.279 0.000 1.168 143 L HN 0.500 nan 8.230 nan 0.000 0.434 144 V N 6.211 126.212 119.914 0.146 0.000 2.294 144 V HA 0.416 4.530 4.120 -0.009 0.000 0.272 144 V C 0.071 176.316 176.094 0.251 0.000 1.027 144 V CA -0.661 61.703 62.300 0.107 0.000 0.823 144 V CB 0.891 32.726 31.823 0.021 0.000 1.030 144 V HN 0.725 nan 8.190 nan 0.000 0.457 145 K N 3.075 123.605 120.400 0.217 0.000 2.221 145 K HA 0.472 4.786 4.320 -0.009 0.000 0.258 145 K C -0.820 175.923 176.600 0.238 0.000 0.944 145 K CA -0.517 55.926 56.287 0.261 0.000 0.823 145 K CB 0.987 33.687 32.500 0.333 0.000 1.113 145 K HN 0.641 nan 8.250 nan 0.000 0.431 146 D N 2.444 122.953 120.400 0.182 0.000 3.026 146 D HA -0.204 4.431 4.640 -0.009 0.000 0.248 146 D C -1.342 175.057 176.300 0.164 0.000 1.100 146 D CA 1.149 55.224 54.000 0.125 0.000 0.855 146 D CB -1.229 39.647 40.800 0.127 0.000 1.011 146 D HN 0.493 nan 8.370 nan 0.000 0.423 147 Y N -0.601 119.759 120.300 0.100 0.000 2.602 147 Y HA 0.829 5.373 4.550 -0.010 0.000 0.342 147 Y C -0.441 175.614 175.900 0.259 0.000 1.029 147 Y CA -1.734 56.340 58.100 -0.044 0.000 1.080 147 Y CB 1.509 39.801 38.460 -0.280 0.000 1.284 147 Y HN 0.025 nan 8.280 nan 0.000 0.485 148 F N -0.654 119.383 119.950 0.145 0.000 2.725 148 F HA 0.839 5.360 4.527 -0.010 0.000 0.309 148 F C -3.378 172.640 175.800 0.362 0.000 1.132 148 F CA -2.281 55.884 58.000 0.275 0.000 0.957 148 F CB 1.248 40.355 39.000 0.177 0.000 1.286 148 F HN 0.422 nan 8.300 nan 0.000 0.440 149 P HA 0.242 nan 4.420 nan 0.000 0.323 149 P C -0.956 176.573 177.300 0.381 0.000 1.309 149 P CA -0.139 63.254 63.100 0.489 0.000 0.739 149 P CB 0.851 32.741 31.700 0.317 0.000 1.454 150 E N -0.074 120.166 120.200 0.065 0.000 2.366 150 E HA 0.296 4.641 4.350 -0.009 0.000 0.266 150 E C -1.914 174.689 176.600 0.004 0.000 1.051 150 E CA -1.053 55.350 56.400 0.005 0.000 0.884 150 E CB 0.043 29.591 29.700 -0.254 0.000 1.006 150 E HN 0.383 nan 8.360 nan 0.000 0.417 151 P HA 0.343 nan 4.420 nan 0.000 0.295 151 P C -1.347 175.907 177.300 -0.077 0.000 1.311 151 P CA -0.695 62.403 63.100 -0.003 0.000 1.050 151 P CB 1.307 32.980 31.700 -0.045 0.000 1.488 152 V N -0.053 119.782 119.914 -0.132 0.000 2.732 152 V HA 0.554 4.669 4.120 -0.009 0.000 0.310 152 V C -0.048 175.960 176.094 -0.143 0.000 1.053 152 V CA -0.051 62.116 62.300 -0.222 0.000 0.957 152 V CB 1.859 33.362 31.823 -0.533 0.000 1.018 152 V HN 0.584 nan 8.190 nan 0.000 0.452 153 T N 3.010 117.484 114.554 -0.132 0.000 2.841 153 T HA 0.698 5.042 4.350 -0.009 0.000 0.283 153 T C -0.547 174.083 174.700 -0.117 0.000 1.000 153 T CA -0.266 61.774 62.100 -0.099 0.000 0.977 153 T CB 1.811 70.629 68.868 -0.083 0.000 0.979 153 T HN 0.358 nan 8.240 nan 0.000 0.446 163 S N -0.019 115.702 115.700 0.035 0.000 3.533 163 S HA -0.146 4.319 4.470 -0.009 0.000 0.347 163 S C 1.259 175.872 174.600 0.022 0.000 1.101 163 S CA 1.728 59.934 58.200 0.010 0.000 1.009 163 S CB -1.360 61.840 63.200 -0.001 0.000 0.916 163 S HN 1.158 nan 8.310 nan 0.000 0.496 164 G N -0.818 108.012 108.800 0.051 0.000 2.157 164 G HA2 -0.070 3.884 3.960 -0.009 0.000 0.239 164 G HA3 -0.070 3.884 3.960 -0.009 0.000 0.239 164 G C 0.543 175.477 174.900 0.055 0.000 0.982 164 G CA 0.605 45.736 45.100 0.052 0.000 0.650 164 G HN 1.684 nan 8.290 nan 0.000 0.527 165 A N -0.961 121.899 122.820 0.066 0.000 2.251 165 A HA 0.703 5.018 4.320 -0.009 0.000 0.209 165 A C 0.628 178.251 177.584 0.064 0.000 1.187 165 A CA 1.240 53.308 52.037 0.051 0.000 0.823 165 A CB 0.219 19.241 19.000 0.038 0.000 0.846 165 A HN 1.321 nan 8.150 nan 0.000 0.486 166 L N -0.331 120.953 121.223 0.102 0.000 2.439 166 L HA 0.552 4.886 4.340 -0.009 0.000 0.270 166 L C 0.448 177.359 176.870 0.068 0.000 0.972 166 L CA 0.601 55.493 54.840 0.086 0.000 0.836 166 L CB 2.002 44.137 42.059 0.126 0.000 1.255 166 L HN 0.174 nan 8.230 nan 0.000 0.404 167 T N -1.304 113.255 114.554 0.008 0.000 3.028 167 T HA 0.183 4.527 4.350 -0.009 0.000 0.262 167 T C 0.606 175.260 174.700 -0.076 0.000 0.916 167 T CA 0.202 62.292 62.100 -0.017 0.000 0.873 167 T CB 0.060 68.925 68.868 -0.005 0.000 1.232 167 T HN 0.434 nan 8.240 nan 0.000 0.529 168 S N 1.270 116.925 115.700 -0.075 0.000 2.481 168 S HA 0.572 5.037 4.470 -0.009 0.000 0.276 168 S C 0.780 175.292 174.600 -0.147 0.000 1.247 168 S CA 0.782 58.925 58.200 -0.095 0.000 1.053 168 S CB -0.478 62.686 63.200 -0.060 0.000 0.925 168 S HN 1.250 nan 8.310 nan 0.000 0.491 172 H N 2.234 121.222 119.070 -0.137 0.000 2.589 172 H HA 0.613 5.163 4.556 -0.010 0.000 0.335 172 H C -0.578 174.580 175.328 -0.283 0.000 1.019 172 H CA -0.346 55.524 56.048 -0.297 0.000 1.213 172 H CB 2.345 31.825 29.762 -0.470 0.000 1.472 172 H HN 0.550 nan 8.280 nan 0.000 0.508 173 T N 5.053 119.517 114.554 -0.150 0.000 2.791 173 T HA 0.297 4.641 4.350 -0.009 0.000 0.288 173 T C 0.111 174.768 174.700 -0.071 0.000 0.999 173 T CA -0.506 61.593 62.100 -0.002 0.000 0.952 173 T CB 0.164 69.073 68.868 0.067 0.000 0.938 173 T HN 0.192 nan 8.240 nan 0.000 0.444 174 F N 3.664 123.692 119.950 0.129 0.000 2.378 174 F HA 0.409 4.931 4.527 -0.010 0.000 0.319 174 F C -1.586 174.274 175.800 0.099 0.000 1.155 174 F CA -2.200 55.863 58.000 0.105 0.000 1.157 174 F CB 0.084 39.140 39.000 0.094 0.000 1.252 174 F HN 0.334 nan 8.300 nan 0.000 0.550 175 P HA 0.147 nan 4.420 nan 0.000 0.268 175 P C -1.035 176.394 177.300 0.214 0.000 1.205 175 P CA -0.286 62.929 63.100 0.191 0.000 0.771 175 P CB 0.376 32.168 31.700 0.153 0.000 0.858 176 A N 3.057 125.995 122.820 0.197 0.000 2.425 176 A HA 0.323 4.638 4.320 -0.009 0.000 0.249 176 A C -0.025 177.697 177.584 0.230 0.000 1.084 176 A CA -0.177 52.006 52.037 0.243 0.000 0.781 176 A CB 0.104 19.259 19.000 0.259 0.000 1.019 176 A HN 0.405 nan 8.150 nan 0.000 0.490 177 V N 2.836 122.880 119.914 0.216 0.000 2.547 177 V HA 0.292 4.406 4.120 -0.009 0.000 0.299 177 V C -0.256 175.909 176.094 0.119 0.000 1.040 177 V CA -0.566 61.823 62.300 0.149 0.000 0.913 177 V CB 1.536 33.407 31.823 0.081 0.000 0.992 177 V HN 0.799 nan 8.190 nan 0.000 0.449 178 L N 5.739 126.974 121.223 0.021 0.000 2.283 178 L HA 0.369 4.703 4.340 -0.009 0.000 0.287 178 L C 0.320 177.084 176.870 -0.176 0.000 1.073 178 L CA 0.563 55.264 54.840 -0.232 0.000 0.822 178 L CB 0.713 42.621 42.059 -0.252 0.000 1.186 178 L HN 0.682 nan 8.230 nan 0.000 0.436 179 Q N 2.417 122.092 119.800 -0.207 0.000 2.368 179 Q HA 0.346 4.681 4.340 -0.009 0.000 0.237 179 Q C 0.474 176.384 176.000 -0.150 0.000 0.987 179 Q CA -0.409 55.312 55.803 -0.137 0.000 0.896 179 Q CB 0.788 29.462 28.738 -0.107 0.000 1.241 179 Q HN 0.834 nan 8.270 nan 0.000 0.485 183 G N 1.015 109.683 108.800 -0.221 0.000 2.141 183 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.242 183 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.242 183 G C -0.354 174.303 174.900 -0.406 0.000 0.982 183 G CA 0.414 45.327 45.100 -0.313 0.000 0.662 183 G HN 0.710 nan 8.290 nan 0.000 0.527 184 L N -0.498 120.530 121.223 -0.324 0.000 2.333 184 L HA 0.776 5.110 4.340 -0.009 0.000 0.269 184 L C 0.191 176.828 176.870 -0.390 0.000 1.010 184 L CA -1.469 53.218 54.840 -0.254 0.000 0.818 184 L CB 1.122 43.160 42.059 -0.035 0.000 1.306 184 L HN 0.106 nan 8.230 nan 0.000 0.430 185 Y N -0.110 119.973 120.300 -0.361 0.000 2.335 185 Y HA 0.624 5.169 4.550 -0.010 0.000 0.323 185 Y C 0.496 176.134 175.900 -0.437 0.000 1.224 185 Y CA -0.116 57.678 58.100 -0.511 0.000 1.241 185 Y CB 1.892 39.832 38.460 -0.867 0.000 1.235 185 Y HN 0.491 nan 8.280 nan 0.000 0.492 186 S N 2.896 118.634 115.700 0.063 0.000 2.575 186 S HA 0.778 5.242 4.470 -0.009 0.000 0.278 186 S C -1.703 173.067 174.600 0.283 0.000 1.139 186 S CA -0.651 57.677 58.200 0.213 0.000 0.954 186 S CB 0.326 63.605 63.200 0.132 0.000 1.054 186 S HN 0.564 nan 8.310 nan 0.000 0.483 187 L N 1.542 122.972 121.223 0.345 0.000 2.403 187 L HA 0.949 5.283 4.340 -0.009 0.000 0.253 187 L C -0.545 176.472 176.870 0.244 0.000 1.045 187 L CA -0.546 54.464 54.840 0.283 0.000 0.845 187 L CB 1.500 43.743 42.059 0.307 0.000 1.447 187 L HN 0.420 nan 8.230 nan 0.000 0.411 188 S N -0.122 115.743 115.700 0.274 0.000 2.542 188 S HA 0.811 5.275 4.470 -0.009 0.000 0.293 188 S C -1.063 173.783 174.600 0.411 0.000 1.089 188 S CA -0.549 57.827 58.200 0.294 0.000 0.961 188 S CB 1.707 65.046 63.200 0.231 0.000 1.062 188 S HN 0.867 nan 8.310 nan 0.000 0.483 189 S N 1.821 117.740 115.700 0.365 0.000 2.532 189 S HA 0.819 5.284 4.470 -0.009 0.000 0.299 189 S C -0.786 174.101 174.600 0.479 0.000 1.105 189 S CA -0.554 57.889 58.200 0.406 0.000 1.018 189 S CB 0.631 64.057 63.200 0.378 0.000 1.021 189 S HN 0.759 nan 8.310 nan 0.000 0.483 190 V N 2.004 122.125 119.914 0.345 0.000 3.160 190 V HA 1.022 5.136 4.120 -0.009 0.000 0.310 190 V C -0.723 175.313 176.094 -0.097 0.000 1.181 190 V CA -0.740 61.660 62.300 0.166 0.000 1.047 190 V CB 1.407 33.359 31.823 0.215 0.000 1.068 190 V HN 0.877 nan 8.190 nan 0.000 0.441 191 V N 1.236 120.964 119.914 -0.309 0.000 3.077 191 V HA 0.804 4.918 4.120 -0.009 0.000 0.299 191 V C -0.395 175.502 176.094 -0.329 0.000 1.276 191 V CA 0.523 62.574 62.300 -0.414 0.000 0.993 191 V CB 2.603 33.965 31.823 -0.769 0.000 1.076 191 V HN 1.547 nan 8.190 nan 0.000 0.434 192 T N 3.390 117.806 114.554 -0.230 0.000 2.794 192 T HA 0.802 5.147 4.350 -0.009 0.000 0.280 192 T C -0.333 174.249 174.700 -0.197 0.000 0.987 192 T CA -0.173 61.819 62.100 -0.180 0.000 0.993 192 T CB 1.265 70.081 68.868 -0.086 0.000 0.939 192 T HN 1.701 nan 8.240 nan 0.000 0.449 193 V N -0.558 119.231 119.914 -0.208 0.000 3.102 193 V HA 0.828 4.943 4.120 -0.009 0.000 0.312 193 V C -3.158 172.890 176.094 -0.076 0.000 1.135 193 V CA -3.303 58.900 62.300 -0.161 0.000 1.022 193 V CB 1.472 33.108 31.823 -0.311 0.000 1.056 193 V HN 0.636 nan 8.190 nan 0.000 0.436 194 P HA 0.153 nan 4.420 nan 0.000 0.264 194 P C 0.789 178.096 177.300 0.012 0.000 1.193 194 P CA 0.465 63.568 63.100 0.006 0.000 0.763 194 P CB 1.039 32.757 31.700 0.030 0.000 0.810 195 S N 1.632 117.333 115.700 0.001 0.000 2.555 195 S HA -0.022 4.442 4.470 -0.009 0.000 0.230 195 S C 0.793 175.407 174.600 0.023 0.000 0.978 195 S CA 0.642 58.846 58.200 0.007 0.000 0.934 195 S CB -0.492 62.708 63.200 -0.001 0.000 0.766 195 S HN 0.585 nan 8.310 nan 0.000 0.533 206 Y N 2.359 122.728 120.300 0.115 0.000 2.341 206 Y HA 0.794 5.338 4.550 -0.010 0.000 0.337 206 Y C 0.280 176.339 175.900 0.266 0.000 1.014 206 Y CA -1.238 56.987 58.100 0.209 0.000 1.111 206 Y CB 1.658 40.238 38.460 0.200 0.000 1.194 206 Y HN 0.689 nan 8.280 nan 0.000 0.462 207 I N 3.745 124.556 120.570 0.401 0.000 2.499 207 I HA 0.374 4.538 4.170 -0.009 0.000 0.288 207 I C -0.885 175.212 176.117 -0.032 0.000 1.048 207 I CA -0.779 60.619 61.300 0.162 0.000 1.062 207 I CB 1.480 39.517 38.000 0.062 0.000 1.238 207 I HN 0.729 nan 8.210 nan 0.000 0.426 208 c N 3.266 121.631 118.600 -0.392 0.000 2.329 208 c HA 0.614 5.179 4.570 -0.009 0.000 0.329 208 c C -0.323 173.475 174.090 -0.487 0.000 1.275 208 c CA -0.764 55.022 56.329 -0.904 0.000 1.726 208 c CB -0.107 41.457 42.510 -1.576 0.000 2.291 208 c HN 0.829 nan 8.230 nan 0.000 0.514 209 N N 2.758 121.200 118.700 -0.431 0.000 2.589 209 N HA 0.473 5.208 4.740 -0.009 0.000 0.232 209 N C -0.797 174.564 175.510 -0.247 0.000 1.015 209 N CA -0.416 52.481 53.050 -0.254 0.000 0.931 209 N CB 1.497 39.884 38.487 -0.167 0.000 1.150 209 N HN 0.646 nan 8.380 nan 0.000 0.512 210 V N 2.181 121.960 119.914 -0.225 0.000 2.432 210 V HA 0.263 4.377 4.120 -0.009 0.000 0.275 210 V C 0.142 176.146 176.094 -0.149 0.000 1.043 210 V CA -0.654 61.527 62.300 -0.199 0.000 0.925 210 V CB 0.799 32.499 31.823 -0.205 0.000 0.985 210 V HN 0.726 nan 8.190 nan 0.000 0.466 211 N N 2.394 121.014 118.700 -0.134 0.000 2.296 211 N HA 0.427 5.161 4.740 -0.009 0.000 0.294 211 N C -1.411 174.053 175.510 -0.077 0.000 1.033 211 N CA -0.653 52.339 53.050 -0.098 0.000 0.839 211 N CB 1.439 39.867 38.487 -0.098 0.000 1.395 211 N HN 0.836 nan 8.380 nan 0.000 0.479 212 H N 2.969 121.945 119.070 -0.156 0.000 2.786 212 H HA 0.296 4.846 4.556 -0.010 0.000 0.284 212 H C 0.459 175.725 175.328 -0.103 0.000 1.104 212 H CA -0.445 55.511 56.048 -0.153 0.000 1.339 212 H CB 0.807 30.472 29.762 -0.162 0.000 1.427 212 H HN 0.537 nan 8.280 nan 0.000 0.497 213 K N 3.667 123.868 120.400 -0.332 0.000 2.009 213 K HA -0.081 4.234 4.320 -0.009 0.000 0.210 213 K C -0.938 175.510 176.600 -0.254 0.000 1.049 213 K CA 1.509 57.655 56.287 -0.236 0.000 0.929 213 K CB -0.915 31.473 32.500 -0.186 0.000 0.714 213 K HN 0.470 nan 8.250 nan 0.000 0.440 214 P HA -0.147 nan 4.420 nan 0.000 0.218 214 P C 0.965 178.223 177.300 -0.069 0.000 1.146 214 P CA 1.532 64.497 63.100 -0.225 0.000 0.813 214 P CB 0.045 31.599 31.700 -0.245 0.000 0.778 215 S N -2.806 112.916 115.700 0.036 0.000 2.602 215 S HA 0.146 4.611 4.470 -0.009 0.000 0.240 215 S C 0.377 174.996 174.600 0.032 0.000 0.992 215 S CA -0.512 57.740 58.200 0.087 0.000 0.971 215 S CB -1.435 61.862 63.200 0.162 0.000 0.855 215 S HN 0.138 nan 8.310 nan 0.000 0.481 216 N N 1.131 119.826 118.700 -0.008 0.000 2.708 216 N HA -0.137 4.597 4.740 -0.009 0.000 0.251 216 N C -0.959 174.543 175.510 -0.013 0.000 1.017 216 N CA 0.801 53.837 53.050 -0.023 0.000 0.742 216 N CB -1.495 36.977 38.487 -0.025 0.000 0.943 216 N HN 0.443 nan 8.380 nan 0.000 0.539 217 T N 0.888 115.448 114.554 0.009 0.000 2.824 217 T HA 0.459 4.803 4.350 -0.009 0.000 0.280 217 T C 0.145 174.831 174.700 -0.024 0.000 0.995 217 T CA -0.364 61.732 62.100 -0.007 0.000 1.009 217 T CB 2.046 70.912 68.868 -0.004 0.000 0.955 217 T HN 0.055 nan 8.240 nan 0.000 0.452 218 K N 2.327 122.699 120.400 -0.047 0.000 2.601 218 K HA 0.589 4.903 4.320 -0.009 0.000 0.249 218 K C -1.437 175.117 176.600 -0.076 0.000 0.966 218 K CA -0.614 55.634 56.287 -0.064 0.000 0.827 218 K CB 2.110 34.575 32.500 -0.059 0.000 1.178 218 K HN 0.318 nan 8.250 nan 0.000 0.437 219 V N 1.833 121.688 119.914 -0.099 0.000 2.769 219 V HA 0.410 4.524 4.120 -0.009 0.000 0.312 219 V C -0.658 175.363 176.094 -0.122 0.000 1.061 219 V CA -0.925 61.310 62.300 -0.108 0.000 0.931 219 V CB 2.154 33.900 31.823 -0.129 0.000 1.010 219 V HN 0.675 nan 8.190 nan 0.000 0.433 220 D N 2.737 123.073 120.400 -0.106 0.000 2.502 220 D HA 0.488 5.123 4.640 -0.009 0.000 0.249 220 D C -0.735 175.507 176.300 -0.097 0.000 1.092 220 D CA -0.572 53.363 54.000 -0.108 0.000 0.839 220 D CB 2.656 43.410 40.800 -0.076 0.000 1.264 220 D HN 0.391 nan 8.370 nan 0.000 0.511 221 K N 2.089 122.419 120.400 -0.116 0.000 2.535 221 K HA 0.246 4.560 4.320 -0.009 0.000 0.253 221 K C -0.372 176.216 176.600 -0.020 0.000 0.953 221 K CA -0.636 55.606 56.287 -0.074 0.000 0.863 221 K CB 1.509 33.950 32.500 -0.097 0.000 1.111 221 K HN 0.153 nan 8.250 nan 0.000 0.431 226 E N 4.946 125.235 120.200 0.148 0.000 2.392 226 E HA 0.695 5.039 4.350 -0.009 0.000 0.279 226 E C -3.037 173.617 176.600 0.090 0.000 0.964 226 E CA -1.703 54.773 56.400 0.127 0.000 0.777 226 E CB 2.883 32.649 29.700 0.110 0.000 1.249 226 E HN 0.429 nan 8.360 nan 0.000 0.449 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.133 63.100 0.056 0.000 0.800 227 P CB 0.000 31.729 31.700 0.048 0.000 0.726