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 2a7h_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.093 176.117 -0.039 0.000 1.063 7 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 7 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 8 V N 3.901 123.809 119.914 -0.011 0.000 2.398 8 V HA 0.672 4.795 4.120 0.005 0.000 0.286 8 V C 1.084 177.182 176.094 0.006 0.000 1.026 8 V CA 0.432 62.726 62.300 -0.010 0.000 0.868 8 V CB 1.335 33.159 31.823 0.002 0.000 0.982 8 V HN 1.142 nan 8.190 nan 0.000 0.443 9 G N 3.661 112.460 108.800 -0.001 0.000 2.198 9 G HA2 -0.152 3.811 3.960 0.005 0.000 0.260 9 G HA3 -0.152 3.811 3.960 0.005 0.000 0.260 9 G C 0.489 175.407 174.900 0.029 0.000 1.025 9 G CA 0.341 45.444 45.100 0.004 0.000 0.769 9 G HN 1.276 nan 8.290 nan 0.000 0.507 10 G N -0.648 108.163 108.800 0.018 0.000 2.773 10 G HA2 0.880 4.843 3.960 0.005 0.000 0.186 10 G HA3 0.880 4.843 3.960 0.005 0.000 0.186 10 G C -0.321 174.633 174.900 0.091 0.000 1.411 10 G CA -0.358 44.757 45.100 0.026 0.000 1.054 10 G HN 1.415 nan 8.290 nan 0.000 0.579 11 Y N -3.321 116.957 120.300 -0.037 0.000 2.609 11 Y HA 0.612 5.164 4.550 0.004 0.000 0.336 11 Y C -0.276 175.595 175.900 -0.050 0.000 1.129 11 Y CA -1.352 56.726 58.100 -0.036 0.000 1.040 11 Y CB 0.509 38.951 38.460 -0.029 0.000 1.310 11 Y HN 0.422 nan 8.280 nan 0.000 0.460 12 T N 1.908 116.481 114.554 0.032 0.000 2.793 12 T HA 0.022 4.375 4.350 0.005 0.000 0.289 12 T C 0.944 175.637 174.700 -0.011 0.000 0.956 12 T CA 0.012 62.090 62.100 -0.038 0.000 1.177 12 T CB 0.057 68.945 68.868 0.033 0.000 0.897 12 T HN 0.918 nan 8.240 nan 0.000 0.533 13 c N 2.792 121.283 118.600 -0.181 0.000 2.413 13 c HA 0.295 4.868 4.570 0.005 0.000 0.276 13 c C 1.727 175.838 174.090 0.034 0.000 1.236 13 c CA 0.489 56.758 56.329 -0.101 0.000 1.735 13 c CB -1.701 40.686 42.510 -0.205 0.000 2.031 13 c HN 1.263 nan 8.230 nan 0.000 0.474 14 G N -0.904 107.895 108.800 -0.001 0.000 2.742 14 G HA2 0.423 4.386 3.960 0.005 0.000 0.686 14 G HA3 0.423 4.386 3.960 0.005 0.000 0.686 14 G C -0.523 174.376 174.900 -0.001 0.000 1.220 14 G CA -0.464 44.648 45.100 0.020 0.000 0.783 14 G HN 1.061 nan 8.290 nan 0.000 0.646 15 A N 1.371 124.200 122.820 0.015 0.000 2.537 15 A HA 0.528 4.851 4.320 0.005 0.000 0.260 15 A C 1.347 178.938 177.584 0.012 0.000 1.082 15 A CA 1.250 53.300 52.037 0.023 0.000 0.765 15 A CB -0.795 18.226 19.000 0.033 0.000 1.019 15 A HN 2.131 nan 8.150 nan 0.000 0.507 16 N N 0.404 119.105 118.700 0.003 0.000 2.829 16 N HA -0.218 4.525 4.740 0.005 0.000 0.250 16 N C 0.772 176.266 175.510 -0.028 0.000 1.090 16 N CA 1.120 54.166 53.050 -0.007 0.000 0.781 16 N CB -1.668 36.828 38.487 0.015 0.000 1.124 16 N HN 0.927 nan 8.380 nan 0.000 0.559 17 T N -4.024 110.503 114.554 -0.045 0.000 3.088 17 T HA 0.178 4.531 4.350 0.005 0.000 0.259 17 T C 0.632 175.284 174.700 -0.079 0.000 1.122 17 T CA 0.538 62.619 62.100 -0.032 0.000 1.095 17 T CB 0.432 69.297 68.868 -0.005 0.000 0.930 17 T HN 0.055 nan 8.240 nan 0.000 0.508 18 V N 3.698 123.497 119.914 -0.193 0.000 2.233 18 V HA 0.308 4.431 4.120 0.005 0.000 0.261 18 V C -1.748 174.046 176.094 -0.500 0.000 1.076 18 V CA -1.621 60.412 62.300 -0.445 0.000 1.001 18 V CB 1.012 32.518 31.823 -0.527 0.000 1.206 18 V HN 0.212 nan 8.190 nan 0.000 0.468 19 P HA -0.077 nan 4.420 nan 0.000 0.237 19 P C 1.042 178.322 177.300 -0.033 0.000 1.178 19 P CA 0.770 63.818 63.100 -0.087 0.000 0.766 19 P CB 0.043 31.758 31.700 0.026 0.000 0.876 20 Y N -1.034 119.294 120.300 0.047 0.000 2.544 20 Y HA 0.271 4.823 4.550 0.004 0.000 0.286 20 Y C 1.246 177.188 175.900 0.070 0.000 1.141 20 Y CA -0.865 57.269 58.100 0.056 0.000 1.299 20 Y CB -1.337 37.151 38.460 0.047 0.000 1.030 20 Y HN -0.128 nan 8.280 nan 0.000 0.543 21 Q N 1.984 121.608 119.800 -0.292 0.000 2.313 21 Q HA 0.415 4.758 4.340 0.005 0.000 0.266 21 Q C -1.300 174.779 176.000 0.133 0.000 0.989 21 Q CA -0.132 55.613 55.803 -0.097 0.000 0.890 21 Q CB 1.068 29.629 28.738 -0.296 0.000 1.200 21 Q HN 0.236 nan 8.270 nan 0.000 0.396 22 V N 3.557 123.603 119.914 0.220 0.000 2.735 22 V HA 0.498 4.621 4.120 0.005 0.000 0.310 22 V C -0.778 175.494 176.094 0.296 0.000 1.061 22 V CA -0.685 61.743 62.300 0.212 0.000 0.913 22 V CB 2.282 34.183 31.823 0.129 0.000 1.005 22 V HN 0.865 nan 8.190 nan 0.000 0.428 23 S N 5.037 120.810 115.700 0.121 0.000 2.462 23 S HA 0.674 5.147 4.470 0.005 0.000 0.294 23 S C -0.779 173.715 174.600 -0.177 0.000 1.144 23 S CA -0.575 57.607 58.200 -0.031 0.000 1.088 23 S CB 0.452 63.404 63.200 -0.413 0.000 1.009 23 S HN 0.533 nan 8.310 nan 0.000 0.484 24 L N 5.191 126.183 121.223 -0.386 0.000 2.275 24 L HA 0.514 4.857 4.340 0.005 0.000 0.288 24 L C 0.340 176.840 176.870 -0.617 0.000 1.046 24 L CA -0.667 53.850 54.840 -0.538 0.000 0.805 24 L CB 1.070 42.640 42.059 -0.814 0.000 1.193 24 L HN 0.633 nan 8.230 nan 0.000 0.426 25 N N 1.715 120.250 118.700 -0.274 0.000 2.354 25 N HA 0.270 5.012 4.740 0.005 0.000 0.287 25 N C -0.796 174.624 175.510 -0.151 0.000 1.016 25 N CA -0.253 52.658 53.050 -0.231 0.000 0.871 25 N CB 2.139 40.427 38.487 -0.331 0.000 1.299 25 N HN 0.583 nan 8.380 nan 0.000 0.482 26 S N 1.683 117.172 115.700 -0.353 0.000 2.327 26 S HA 0.460 4.933 4.470 0.005 0.000 0.203 26 S C 0.871 175.104 174.600 -0.612 0.000 1.326 26 S CA 0.140 58.063 58.200 -0.462 0.000 1.248 26 S CB -0.104 62.750 63.200 -0.576 0.000 1.199 26 S HN 0.926 nan 8.310 nan 0.000 0.422 27 G N 0.855 109.419 108.800 -0.393 0.000 2.234 27 G HA2 -0.166 3.796 3.960 0.005 0.000 0.235 27 G HA3 -0.166 3.796 3.960 0.005 0.000 0.235 27 G C -0.188 174.693 174.900 -0.032 0.000 0.997 27 G CA 0.400 45.399 45.100 -0.169 0.000 0.623 27 G HN 1.609 nan 8.290 nan 0.000 0.514 28 Y N -2.655 117.617 120.300 -0.047 0.000 2.687 28 Y HA 0.652 5.205 4.550 0.004 0.000 0.338 28 Y C -0.394 175.516 175.900 0.016 0.000 1.189 28 Y CA -1.298 56.782 58.100 -0.033 0.000 1.097 28 Y CB 0.019 38.461 38.460 -0.030 0.000 1.342 28 Y HN 0.472 nan 8.280 nan 0.000 0.461 29 H N 2.556 121.620 119.070 -0.009 0.000 3.004 29 H HA 0.277 4.836 4.556 0.005 0.000 0.316 29 H C -0.021 175.399 175.328 0.153 0.000 1.014 29 H CA 0.658 56.653 56.048 -0.088 0.000 1.454 29 H CB 0.484 30.137 29.762 -0.182 0.000 1.472 29 H HN 0.670 nan 8.280 nan 0.000 0.571 30 F N 1.174 120.733 119.950 -0.652 0.000 2.880 30 F HA 0.442 4.971 4.527 0.005 0.000 0.346 30 F C -0.625 174.931 175.800 -0.407 0.000 1.054 30 F CA -0.726 57.069 58.000 -0.343 0.000 1.151 30 F CB -0.023 38.928 39.000 -0.082 0.000 1.066 30 F HN 0.473 nan 8.300 nan 0.000 0.566 31 c N 0.625 118.485 118.600 -1.234 0.000 3.307 31 c HA 0.729 5.301 4.570 0.005 0.000 0.333 31 c C 0.652 174.516 174.090 -0.377 0.000 1.291 31 c CA -0.616 55.335 56.329 -0.629 0.000 1.273 31 c CB 1.118 43.272 42.510 -0.594 0.000 1.580 31 c HN 0.702 nan 8.230 nan 0.000 0.481 32 G N 0.146 108.954 108.800 0.014 0.000 2.535 32 G HA2 0.777 4.740 3.960 0.005 0.000 0.303 32 G HA3 0.777 4.740 3.960 0.005 0.000 0.303 32 G C -0.175 174.754 174.900 0.048 0.000 1.237 32 G CA 0.292 45.494 45.100 0.170 0.000 0.986 32 G HN 1.471 nan 8.290 nan 0.000 0.494 33 G N -1.881 106.984 108.800 0.107 0.000 2.576 33 G HA2 0.520 4.483 3.960 0.005 0.000 0.290 33 G HA3 0.520 4.483 3.960 0.005 0.000 0.290 33 G C -1.386 173.605 174.900 0.152 0.000 1.442 33 G CA -0.319 44.836 45.100 0.092 0.000 0.792 33 G HN 0.860 nan 8.290 nan 0.000 0.491 34 S N -0.538 115.261 115.700 0.165 0.000 2.594 34 S HA 0.513 4.986 4.470 0.005 0.000 0.296 34 S C -0.726 173.990 174.600 0.194 0.000 1.124 34 S CA -0.497 57.841 58.200 0.230 0.000 1.011 34 S CB 1.698 65.028 63.200 0.218 0.000 1.016 34 S HN 0.767 nan 8.310 nan 0.000 0.485 35 L N 4.756 126.107 121.223 0.214 0.000 2.360 35 L HA 0.447 4.789 4.340 0.005 0.000 0.276 35 L C 0.585 177.549 176.870 0.157 0.000 1.121 35 L CA 0.366 55.311 54.840 0.175 0.000 0.845 35 L CB 0.274 42.430 42.059 0.163 0.000 1.143 35 L HN 0.827 nan 8.230 nan 0.000 0.452 36 I N 0.672 121.330 120.570 0.147 0.000 4.323 36 I HA 0.457 4.629 4.170 0.005 0.000 0.328 36 I C -0.110 176.071 176.117 0.106 0.000 1.310 36 I CA -0.183 61.180 61.300 0.106 0.000 1.186 36 I CB 0.148 38.198 38.000 0.084 0.000 1.130 36 I HN 0.680 nan 8.210 nan 0.000 0.411 37 N N -0.133 118.658 118.700 0.152 0.000 3.277 37 N HA 0.153 4.895 4.740 0.005 0.000 0.278 37 N C 0.473 176.065 175.510 0.138 0.000 1.544 37 N CA -0.083 53.047 53.050 0.135 0.000 0.869 37 N CB 0.543 39.112 38.487 0.136 0.000 1.584 37 N HN -0.080 nan 8.380 nan 0.000 0.564 38 S N -1.308 114.455 115.700 0.105 0.000 2.465 38 S HA -0.224 4.248 4.470 0.005 0.000 0.241 38 S C 0.586 175.210 174.600 0.040 0.000 1.000 38 S CA 1.356 59.597 58.200 0.068 0.000 0.964 38 S CB -0.702 62.528 63.200 0.049 0.000 0.763 38 S HN 0.685 nan 8.310 nan 0.000 0.512 39 Q N -1.478 118.356 119.800 0.057 0.000 2.189 39 Q HA 0.312 4.655 4.340 0.005 0.000 0.223 39 Q C -1.006 174.787 176.000 -0.345 0.000 0.828 39 Q CA -0.278 55.444 55.803 -0.135 0.000 0.967 39 Q CB 0.347 28.977 28.738 -0.181 0.000 1.139 39 Q HN 0.650 nan 8.270 nan 0.000 0.497 40 W N 0.744 122.050 121.300 0.009 0.000 2.957 40 W HA 0.546 5.209 4.660 0.004 0.000 0.336 40 W C -1.049 175.483 176.519 0.022 0.000 1.087 40 W CA -0.684 56.665 57.345 0.005 0.000 1.235 40 W CB 1.785 31.235 29.460 -0.016 0.000 1.399 40 W HN -0.312 nan 8.180 nan 0.000 0.480 41 V N 3.817 123.896 119.914 0.274 0.000 2.555 41 V HA 0.518 4.641 4.120 0.005 0.000 0.302 41 V C -0.378 175.843 176.094 0.212 0.000 1.038 41 V CA -1.074 61.341 62.300 0.193 0.000 0.887 41 V CB 1.753 33.645 31.823 0.115 0.000 0.991 41 V HN 0.298 nan 8.190 nan 0.000 0.434 42 V N 3.613 123.629 119.914 0.170 0.000 2.481 42 V HA 0.744 4.867 4.120 0.005 0.000 0.286 42 V C 0.255 176.421 176.094 0.119 0.000 1.042 42 V CA 0.088 62.480 62.300 0.153 0.000 0.928 42 V CB 1.378 33.285 31.823 0.140 0.000 0.986 42 V HN 0.933 nan 8.190 nan 0.000 0.462 43 S N 2.122 117.881 115.700 0.098 0.000 2.880 43 S HA 0.857 5.330 4.470 0.005 0.000 0.308 43 S C -0.648 173.956 174.600 0.006 0.000 1.195 43 S CA 0.047 58.273 58.200 0.043 0.000 0.866 43 S CB 1.692 64.896 63.200 0.008 0.000 1.254 43 S HN 1.191 nan 8.310 nan 0.000 0.571 44 A N 0.675 123.454 122.820 -0.068 0.000 2.309 44 A HA 0.730 5.053 4.320 0.005 0.000 0.298 44 A C 1.141 178.610 177.584 -0.191 0.000 1.165 44 A CA 0.166 52.131 52.037 -0.120 0.000 0.821 44 A CB 0.426 19.291 19.000 -0.226 0.000 1.102 44 A HN 1.319 nan 8.150 nan 0.000 0.500 45 A N 1.310 123.960 122.820 -0.284 0.000 2.024 45 A HA -0.173 4.150 4.320 0.005 0.000 0.220 45 A C 1.738 179.079 177.584 -0.406 0.000 1.164 45 A CA 1.795 53.531 52.037 -0.501 0.000 0.643 45 A CB -0.955 17.322 19.000 -1.206 0.000 0.806 45 A HN 1.091 nan 8.150 nan 0.000 0.451 46 H N -2.175 116.746 119.070 -0.249 0.000 2.559 46 H HA -0.004 4.555 4.556 0.005 0.000 0.273 46 H C 1.315 176.710 175.328 0.111 0.000 1.000 46 H CA 1.191 57.267 56.048 0.047 0.000 1.195 46 H CB -0.609 29.253 29.762 0.167 0.000 1.368 46 H HN 0.406 nan 8.280 nan 0.000 0.592 47 c N 0.998 119.456 118.600 -0.236 0.000 2.626 47 c HA 0.057 4.630 4.570 0.005 0.000 0.266 47 c C 0.978 175.153 174.090 0.140 0.000 1.317 47 c CA -0.600 55.721 56.329 -0.014 0.000 1.716 47 c CB -2.126 40.323 42.510 -0.102 0.000 1.819 47 c HN 0.598 nan 8.230 nan 0.000 0.578 48 Y N 2.907 123.214 120.300 0.012 0.000 2.712 48 Y HA 0.272 4.824 4.550 0.004 0.000 0.333 48 Y C 0.270 176.176 175.900 0.011 0.000 1.225 48 Y CA 0.916 59.031 58.100 0.025 0.000 1.499 48 Y CB 0.105 38.563 38.460 -0.003 0.000 1.288 48 Y HN 0.241 nan 8.280 nan 0.000 0.575 49 K N 3.922 123.644 120.400 -1.130 0.000 2.562 49 K HA 0.316 4.639 4.320 0.005 0.000 0.267 49 K C -1.205 174.846 176.600 -0.915 0.000 0.938 49 K CA -0.699 55.028 56.287 -0.932 0.000 0.840 49 K CB 1.854 33.943 32.500 -0.686 0.000 1.390 49 K HN 0.647 nan 8.250 nan 0.000 0.428 50 S N 0.616 115.956 115.700 -0.599 0.000 2.572 50 S HA 0.385 4.858 4.470 0.005 0.000 0.279 50 S C 0.473 174.948 174.600 -0.209 0.000 1.341 50 S CA 1.423 59.470 58.200 -0.256 0.000 1.043 50 S CB 0.618 63.750 63.200 -0.113 0.000 0.887 50 S HN 0.910 nan 8.310 nan 0.000 0.516 51 G N 3.451 112.178 108.800 -0.121 0.000 2.256 51 G HA2 -0.215 3.748 3.960 0.005 0.000 0.272 51 G HA3 -0.215 3.748 3.960 0.005 0.000 0.272 51 G C -0.036 174.798 174.900 -0.110 0.000 1.076 51 G CA -0.069 44.970 45.100 -0.102 0.000 0.882 51 G HN 0.691 nan 8.290 nan 0.000 0.497 52 I N 0.013 120.535 120.570 -0.080 0.000 2.529 52 I HA 0.203 4.376 4.170 0.005 0.000 0.284 52 I C 0.862 176.946 176.117 -0.056 0.000 1.082 52 I CA 0.060 61.342 61.300 -0.031 0.000 1.406 52 I CB 1.265 39.283 38.000 0.030 0.000 1.405 52 I HN 0.310 nan 8.210 nan 0.000 0.548 53 Q N 5.571 125.323 119.800 -0.080 0.000 2.290 53 Q HA 0.426 4.769 4.340 0.005 0.000 0.259 53 Q C -1.324 174.608 176.000 -0.114 0.000 0.941 53 Q CA -0.669 55.074 55.803 -0.099 0.000 0.912 53 Q CB 1.794 30.441 28.738 -0.152 0.000 1.244 53 Q HN 0.488 nan 8.270 nan 0.000 0.441 54 V N 4.875 124.747 119.914 -0.069 0.000 2.509 54 V HA 0.412 4.535 4.120 0.005 0.000 0.284 54 V C -0.063 176.018 176.094 -0.023 0.000 1.047 54 V CA -0.326 61.940 62.300 -0.057 0.000 0.952 54 V CB 1.406 33.216 31.823 -0.021 0.000 0.988 54 V HN 0.744 nan 8.190 nan 0.000 0.469 55 R N 4.664 125.141 120.500 -0.038 0.000 2.360 55 R HA 0.646 4.989 4.340 0.005 0.000 0.318 55 R C -1.511 174.853 176.300 0.106 0.000 0.950 55 R CA -0.659 55.472 56.100 0.051 0.000 0.837 55 R CB 1.508 31.706 30.300 -0.169 0.000 1.165 55 R HN 0.477 nan 8.270 nan 0.000 0.458 56 L N 0.373 121.695 121.223 0.165 0.000 2.322 56 L HA 0.564 4.907 4.340 0.005 0.000 0.269 56 L C 1.286 178.231 176.870 0.125 0.000 1.012 56 L CA -0.066 54.850 54.840 0.127 0.000 0.815 56 L CB 1.685 43.801 42.059 0.094 0.000 1.295 56 L HN 0.849 nan 8.230 nan 0.000 0.438 57 G N -0.409 108.456 108.800 0.108 0.000 2.153 57 G HA2 -0.204 3.759 3.960 0.005 0.000 0.252 57 G HA3 -0.204 3.759 3.960 0.005 0.000 0.252 57 G C 0.188 175.158 174.900 0.118 0.000 0.994 57 G CA -0.260 44.892 45.100 0.086 0.000 0.698 57 G HN 0.482 nan 8.290 nan 0.000 0.521 58 E N -0.196 120.114 120.200 0.183 0.000 2.331 58 E HA 0.392 4.745 4.350 0.005 0.000 0.272 58 E C 0.777 177.560 176.600 0.306 0.000 1.036 58 E CA 0.031 56.554 56.400 0.206 0.000 0.864 58 E CB 1.650 31.404 29.700 0.089 0.000 1.035 58 E HN 0.338 nan 8.360 nan 0.000 0.408 59 D N 1.163 121.706 120.400 0.238 0.000 3.061 59 D HA -0.073 4.570 4.640 0.005 0.000 0.243 59 D C 0.069 176.583 176.300 0.357 0.000 1.572 59 D CA -0.106 54.068 54.000 0.289 0.000 1.269 59 D CB 0.141 41.027 40.800 0.143 0.000 1.023 59 D HN 0.234 nan 8.370 nan 0.000 0.280 60 N N 1.190 120.005 118.700 0.193 0.000 2.427 60 N HA 0.001 4.744 4.740 0.005 0.000 0.269 60 N C 1.269 176.797 175.510 0.031 0.000 1.235 60 N CA 0.046 53.180 53.050 0.139 0.000 0.934 60 N CB 0.364 38.902 38.487 0.085 0.000 1.121 60 N HN 0.438 nan 8.380 nan 0.000 0.480 61 I N 0.452 120.947 120.570 -0.125 0.000 3.176 61 I HA 0.005 4.178 4.170 0.005 0.000 0.275 61 I C 0.659 176.682 176.117 -0.156 0.000 1.298 61 I CA 0.651 61.755 61.300 -0.326 0.000 1.445 61 I CB -0.108 37.429 38.000 -0.771 0.000 1.075 61 I HN 0.181 nan 8.210 nan 0.000 0.482 62 N N 0.690 119.351 118.700 -0.064 0.000 2.236 62 N HA 0.240 4.983 4.740 0.005 0.000 0.196 62 N C -0.409 175.106 175.510 0.009 0.000 1.114 62 N CA 0.319 53.355 53.050 -0.024 0.000 0.859 62 N CB 1.350 39.833 38.487 -0.006 0.000 0.982 62 N HN 0.188 nan 8.380 nan 0.000 0.493 63 V N 0.987 120.915 119.914 0.023 0.000 2.623 63 V HA 0.286 4.409 4.120 0.005 0.000 0.304 63 V C -0.129 175.996 176.094 0.051 0.000 1.054 63 V CA -0.930 61.392 62.300 0.036 0.000 0.882 63 V CB 2.607 34.450 31.823 0.034 0.000 1.002 63 V HN -0.307 nan 8.190 nan 0.000 0.424 64 V N 4.570 124.514 119.914 0.050 0.000 2.415 64 V HA 0.152 4.275 4.120 0.005 0.000 0.267 64 V C 1.014 177.116 176.094 0.014 0.000 1.042 64 V CA 0.419 62.741 62.300 0.036 0.000 1.000 64 V CB 0.573 32.406 31.823 0.017 0.000 1.015 64 V HN 1.029 nan 8.190 nan 0.000 0.478 65 E N 3.419 123.627 120.200 0.013 0.000 2.476 65 E HA 0.295 4.648 4.350 0.005 0.000 0.199 65 E C 1.582 178.179 176.600 -0.005 0.000 1.021 65 E CA 0.602 57.009 56.400 0.011 0.000 0.907 65 E CB 0.804 30.521 29.700 0.028 0.000 0.974 65 E HN 1.007 nan 8.360 nan 0.000 0.489 66 G N 1.422 110.206 108.800 -0.027 0.000 2.229 66 G HA2 -0.175 3.787 3.960 0.005 0.000 0.189 66 G HA3 -0.175 3.787 3.960 0.005 0.000 0.189 66 G C 0.548 175.419 174.900 -0.048 0.000 1.000 66 G CA -0.165 44.910 45.100 -0.043 0.000 0.663 66 G HN 0.140 nan 8.290 nan 0.000 0.493 67 N N 0.791 119.470 118.700 -0.035 0.000 2.204 67 N HA 0.196 4.939 4.740 0.005 0.000 0.219 67 N C 0.006 175.492 175.510 -0.040 0.000 1.151 67 N CA 0.102 53.135 53.050 -0.029 0.000 0.867 67 N CB 0.793 39.279 38.487 -0.001 0.000 1.043 67 N HN 0.519 nan 8.380 nan 0.000 0.516 68 E N 1.128 121.273 120.200 -0.092 0.000 2.383 68 E HA 0.172 4.525 4.350 0.005 0.000 0.264 68 E C -0.185 176.293 176.600 -0.204 0.000 1.050 68 E CA 0.348 56.672 56.400 -0.128 0.000 0.896 68 E CB 0.867 30.386 29.700 -0.301 0.000 0.982 68 E HN 0.074 nan 8.360 nan 0.000 0.424 69 Q N 1.862 121.612 119.800 -0.083 0.000 2.321 69 Q HA 0.421 4.764 4.340 0.005 0.000 0.270 69 Q C -1.033 175.059 176.000 0.153 0.000 1.032 69 Q CA -0.336 55.425 55.803 -0.070 0.000 0.784 69 Q CB 1.658 30.393 28.738 -0.005 0.000 1.264 69 Q HN 0.490 nan 8.270 nan 0.000 0.448 70 F N 3.652 123.583 119.950 -0.032 0.000 2.426 70 F HA 0.584 5.114 4.527 0.005 0.000 0.348 70 F C 0.016 175.791 175.800 -0.042 0.000 1.124 70 F CA -1.002 56.973 58.000 -0.042 0.000 1.008 70 F CB 1.167 40.140 39.000 -0.046 0.000 1.139 70 F HN 0.266 nan 8.300 nan 0.000 0.452 71 I N 2.289 122.941 120.570 0.137 0.000 2.512 71 I HA 0.179 4.352 4.170 0.005 0.000 0.287 71 I C -0.373 175.745 176.117 0.002 0.000 1.069 71 I CA -0.557 60.771 61.300 0.047 0.000 1.056 71 I CB 2.112 40.122 38.000 0.016 0.000 1.229 71 I HN 0.428 nan 8.210 nan 0.000 0.429 72 S N 3.668 119.360 115.700 -0.013 0.000 2.572 72 S HA 0.414 4.887 4.470 0.005 0.000 0.279 72 S C 0.407 174.974 174.600 -0.056 0.000 1.341 72 S CA -0.579 57.599 58.200 -0.036 0.000 1.043 72 S CB 1.078 64.258 63.200 -0.033 0.000 0.887 72 S HN 0.684 nan 8.310 nan 0.000 0.516 73 A N 2.082 124.866 122.820 -0.059 0.000 2.440 73 A HA 0.376 4.699 4.320 0.005 0.000 0.251 73 A C 1.214 178.754 177.584 -0.074 0.000 1.089 73 A CA -0.252 51.741 52.037 -0.075 0.000 0.779 73 A CB 0.124 19.096 19.000 -0.046 0.000 1.022 73 A HN 0.908 nan 8.150 nan 0.000 0.492 74 S N 1.119 116.753 115.700 -0.109 0.000 2.486 74 S HA 0.183 4.656 4.470 0.005 0.000 0.220 74 S C 0.460 175.025 174.600 -0.059 0.000 1.011 74 S CA 0.571 58.719 58.200 -0.087 0.000 0.921 74 S CB -0.135 62.998 63.200 -0.112 0.000 0.785 74 S HN 0.941 nan 8.310 nan 0.000 0.517 75 K N 0.303 120.663 120.400 -0.067 0.000 2.589 75 K HA 0.430 4.753 4.320 0.005 0.000 0.265 75 K C -2.041 174.587 176.600 0.048 0.000 0.935 75 K CA -0.389 55.898 56.287 0.001 0.000 0.850 75 K CB 1.540 34.038 32.500 -0.003 0.000 1.372 75 K HN 0.021 nan 8.250 nan 0.000 0.420 76 S N 3.240 119.024 115.700 0.139 0.000 2.500 76 S HA 0.615 5.088 4.470 0.005 0.000 0.301 76 S C -0.620 174.102 174.600 0.205 0.000 1.092 76 S CA -0.754 57.573 58.200 0.211 0.000 1.030 76 S CB 0.843 64.236 63.200 0.322 0.000 1.031 76 S HN 0.490 nan 8.310 nan 0.000 0.483 77 I N 2.715 123.431 120.570 0.243 0.000 2.448 77 I HA 0.310 4.483 4.170 0.005 0.000 0.281 77 I C -0.670 175.619 176.117 0.286 0.000 1.027 77 I CA -0.757 60.685 61.300 0.237 0.000 1.111 77 I CB 1.603 39.761 38.000 0.262 0.000 1.236 77 I HN 0.256 nan 8.210 nan 0.000 0.452 78 V N 5.191 125.195 119.914 0.150 0.000 2.649 78 V HA 0.085 4.208 4.120 0.005 0.000 0.292 78 V C 0.757 176.923 176.094 0.119 0.000 1.055 78 V CA -0.376 61.975 62.300 0.086 0.000 1.023 78 V CB 0.921 32.708 31.823 -0.060 0.000 0.992 78 V HN 0.610 nan 8.190 nan 0.000 0.480 79 H N 7.666 126.659 119.070 -0.128 0.000 3.140 79 H HA -0.013 4.546 4.556 0.005 0.000 0.316 79 H C -1.434 173.784 175.328 -0.183 0.000 0.986 79 H CA -0.754 55.005 56.048 -0.482 0.000 1.397 79 H CB 1.471 30.817 29.762 -0.693 0.000 1.377 79 H HN 0.417 nan 8.280 nan 0.000 0.585 80 P HA -0.104 nan 4.420 nan 0.000 0.217 80 P C 0.744 178.042 177.300 -0.003 0.000 1.148 80 P CA 1.120 64.114 63.100 -0.176 0.000 0.828 80 P CB 0.359 31.929 31.700 -0.217 0.000 0.783 81 S N -2.294 113.507 115.700 0.168 0.000 2.568 81 S HA 0.088 4.561 4.470 0.005 0.000 0.232 81 S C 0.255 174.955 174.600 0.167 0.000 0.975 81 S CA -0.647 57.660 58.200 0.179 0.000 0.949 81 S CB -0.876 62.458 63.200 0.222 0.000 0.829 81 S HN 0.184 nan 8.310 nan 0.000 0.479 82 Y N 3.665 124.006 120.300 0.069 0.000 2.721 82 Y HA 0.087 4.640 4.550 0.004 0.000 0.329 82 Y C 0.267 176.161 175.900 -0.009 0.000 1.211 82 Y CA 0.163 58.266 58.100 0.006 0.000 1.512 82 Y CB 0.269 38.731 38.460 0.003 0.000 1.249 82 Y HN 0.079 nan 8.280 nan 0.000 0.549 83 N N 4.021 122.355 118.700 -0.610 0.000 2.479 83 N HA 0.051 4.794 4.740 0.005 0.000 0.261 83 N C 0.072 175.028 175.510 -0.923 0.000 0.979 83 N CA 0.129 52.817 53.050 -0.603 0.000 0.930 83 N CB 1.536 39.843 38.487 -0.300 0.000 1.172 83 N HN 0.809 nan 8.380 nan 0.000 0.499 84 S N 2.599 117.778 115.700 -0.868 0.000 2.522 84 S HA -0.007 4.466 4.470 0.005 0.000 0.227 84 S C 1.140 175.548 174.600 -0.319 0.000 0.986 84 S CA 0.394 58.226 58.200 -0.613 0.000 0.929 84 S CB -0.178 62.892 63.200 -0.216 0.000 0.769 84 S HN 0.633 nan 8.310 nan 0.000 0.529 85 N N 1.581 120.106 118.700 -0.291 0.000 2.171 85 N HA -0.063 4.680 4.740 0.005 0.000 0.184 85 N C 1.770 177.110 175.510 -0.283 0.000 1.021 85 N CA 1.629 54.543 53.050 -0.227 0.000 0.854 85 N CB -0.173 38.207 38.487 -0.178 0.000 0.994 85 N HN 0.707 nan 8.380 nan 0.000 0.426 86 T N -1.519 112.855 114.554 -0.301 0.000 3.044 86 T HA 0.234 4.587 4.350 0.005 0.000 0.250 86 T C 0.911 175.378 174.700 -0.388 0.000 1.081 86 T CA -0.157 61.744 62.100 -0.331 0.000 1.040 86 T CB -0.004 68.735 68.868 -0.216 0.000 0.962 86 T HN 0.161 nan 8.240 nan 0.000 0.506 87 L N 0.282 121.322 121.223 -0.304 0.000 4.179 87 L HA -0.177 4.166 4.340 0.005 0.000 0.418 87 L C 0.154 177.050 176.870 0.043 0.000 1.168 87 L CA 0.127 54.913 54.840 -0.090 0.000 0.972 87 L CB -2.347 39.612 42.059 -0.167 0.000 2.005 87 L HN 0.413 nan 8.230 nan 0.000 0.935 88 N N 1.731 120.405 118.700 -0.043 0.000 2.492 88 N HA 0.127 4.870 4.740 0.005 0.000 0.260 88 N C 0.585 176.147 175.510 0.087 0.000 1.215 88 N CA 0.942 54.011 53.050 0.031 0.000 0.923 88 N CB 0.218 38.694 38.487 -0.018 0.000 1.092 88 N HN 0.305 nan 8.380 nan 0.000 0.448 89 N N 0.301 119.051 118.700 0.084 0.000 2.727 89 N HA -0.223 4.519 4.740 0.005 0.000 0.251 89 N C -1.504 174.004 175.510 -0.004 0.000 1.040 89 N CA 0.463 53.473 53.050 -0.067 0.000 0.712 89 N CB -1.008 37.334 38.487 -0.242 0.000 0.912 89 N HN 0.563 nan 8.380 nan 0.000 0.545 90 D N 1.072 121.499 120.400 0.045 0.000 2.608 90 D HA 0.411 5.054 4.640 0.005 0.000 0.224 90 D C -0.441 175.784 176.300 -0.126 0.000 1.123 90 D CA 0.073 54.105 54.000 0.054 0.000 1.030 90 D CB 0.031 40.986 40.800 0.258 0.000 1.093 90 D HN 0.510 nan 8.370 nan 0.000 0.497 91 I N 2.270 122.689 120.570 -0.250 0.000 2.775 91 I HA 0.385 4.558 4.170 0.005 0.000 0.295 91 I C -1.676 174.406 176.117 -0.058 0.000 1.287 91 I CA -0.835 60.353 61.300 -0.186 0.000 1.029 91 I CB 1.504 39.276 38.000 -0.380 0.000 1.282 91 I HN 0.189 nan 8.210 nan 0.000 0.426 92 M N 6.975 126.631 119.600 0.092 0.000 2.520 92 M HA 0.585 5.068 4.480 0.005 0.000 0.283 92 M C -2.308 174.162 176.300 0.282 0.000 1.237 92 M CA -0.766 54.675 55.300 0.235 0.000 0.885 92 M CB 2.402 35.076 32.600 0.124 0.000 1.727 92 M HN 0.457 nan 8.290 nan 0.000 0.468 93 L N 3.123 124.547 121.223 0.334 0.000 2.322 93 L HA 0.670 5.013 4.340 0.005 0.000 0.279 93 L C -0.971 176.124 176.870 0.375 0.000 1.036 93 L CA -0.665 54.370 54.840 0.324 0.000 0.807 93 L CB 1.930 44.101 42.059 0.187 0.000 1.226 93 L HN 0.680 nan 8.230 nan 0.000 0.433 94 I N 3.024 123.796 120.570 0.337 0.000 2.466 94 I HA 0.327 4.500 4.170 0.005 0.000 0.289 94 I C -0.334 175.739 176.117 -0.074 0.000 1.026 94 I CA -0.603 60.781 61.300 0.140 0.000 1.078 94 I CB 2.047 40.095 38.000 0.080 0.000 1.249 94 I HN 0.513 nan 8.210 nan 0.000 0.429 95 K N 6.803 126.925 120.400 -0.463 0.000 2.156 95 K HA 0.553 4.876 4.320 0.005 0.000 0.271 95 K C -0.887 175.416 176.600 -0.495 0.000 0.995 95 K CA -0.620 55.060 56.287 -1.013 0.000 0.890 95 K CB 1.107 32.749 32.500 -1.430 0.000 1.073 95 K HN 0.548 nan 8.250 nan 0.000 0.454 96 L N 3.680 124.643 121.223 -0.434 0.000 2.367 96 L HA 0.052 4.395 4.340 0.005 0.000 0.275 96 L C 1.679 178.425 176.870 -0.208 0.000 1.129 96 L CA -0.298 54.402 54.840 -0.233 0.000 0.839 96 L CB 1.083 43.045 42.059 -0.162 0.000 1.133 96 L HN 0.665 nan 8.230 nan 0.000 0.453 97 K N 1.325 121.645 120.400 -0.134 0.000 2.127 97 K HA -0.117 4.205 4.320 0.005 0.000 0.208 97 K C 0.848 177.396 176.600 -0.087 0.000 1.047 97 K CA 1.449 57.676 56.287 -0.100 0.000 0.927 97 K CB -0.234 32.229 32.500 -0.063 0.000 0.716 97 K HN 0.912 nan 8.250 nan 0.000 0.450 98 S N -2.212 113.442 115.700 -0.077 0.000 2.588 98 S HA 0.759 5.232 4.470 0.005 0.000 0.275 98 S C -0.616 173.949 174.600 -0.058 0.000 1.130 98 S CA -0.644 57.521 58.200 -0.058 0.000 0.855 98 S CB 2.127 65.305 63.200 -0.036 0.000 1.116 98 S HN 0.363 nan 8.310 nan 0.000 0.472 99 A N 1.379 124.174 122.820 -0.043 0.000 2.440 99 A HA 0.705 5.028 4.320 0.005 0.000 0.251 99 A C 0.819 178.395 177.584 -0.014 0.000 1.089 99 A CA -0.109 51.909 52.037 -0.031 0.000 0.779 99 A CB -0.566 18.427 19.000 -0.012 0.000 1.022 99 A HN 1.735 nan 8.150 nan 0.000 0.492 100 A N 2.369 125.186 122.820 -0.004 0.000 2.520 100 A HA 0.421 4.744 4.320 0.005 0.000 0.235 100 A C 0.865 178.457 177.584 0.013 0.000 1.065 100 A CA 0.556 52.599 52.037 0.011 0.000 0.764 100 A CB -0.021 18.996 19.000 0.028 0.000 1.002 100 A HN 1.325 nan 8.150 nan 0.000 0.502 101 S N 1.990 117.696 115.700 0.010 0.000 2.416 101 S HA 0.425 4.898 4.470 0.005 0.000 0.287 101 S C -0.135 174.476 174.600 0.018 0.000 1.139 101 S CA -0.528 57.677 58.200 0.009 0.000 1.058 101 S CB -0.766 62.433 63.200 -0.001 0.000 0.967 101 S HN 0.486 nan 8.310 nan 0.000 0.495 102 L N 5.889 127.127 121.223 0.024 0.000 2.367 102 L HA 0.396 4.739 4.340 0.005 0.000 0.275 102 L C 0.353 177.240 176.870 0.027 0.000 1.129 102 L CA -0.397 54.462 54.840 0.033 0.000 0.839 102 L CB 0.220 42.301 42.059 0.038 0.000 1.133 102 L HN 0.799 nan 8.230 nan 0.000 0.453 103 N N -0.657 118.061 118.700 0.030 0.000 3.344 103 N HA 0.152 4.895 4.740 0.005 0.000 0.296 103 N C 0.301 175.829 175.510 0.030 0.000 1.571 103 N CA -0.258 52.806 53.050 0.024 0.000 0.844 103 N CB 0.524 39.020 38.487 0.015 0.000 1.718 103 N HN 0.268 nan 8.380 nan 0.000 0.589 104 S N -0.823 114.893 115.700 0.025 0.000 2.442 104 S HA -0.071 4.402 4.470 0.005 0.000 0.236 104 S C 1.229 175.847 174.600 0.031 0.000 1.007 104 S CA 0.762 58.979 58.200 0.029 0.000 0.965 104 S CB -0.370 62.844 63.200 0.023 0.000 0.773 104 S HN 0.569 nan 8.310 nan 0.000 0.504 105 R N -0.011 120.505 120.500 0.027 0.000 2.290 105 R HA 0.359 4.702 4.340 0.005 0.000 0.197 105 R C -0.638 175.683 176.300 0.035 0.000 0.913 105 R CA 0.219 56.335 56.100 0.026 0.000 1.040 105 R CB 0.702 31.015 30.300 0.022 0.000 0.992 105 R HN 0.288 nan 8.270 nan 0.000 0.500 106 V N 0.878 120.818 119.914 0.044 0.000 2.439 106 V HA 0.633 4.756 4.120 0.005 0.000 0.277 106 V C -0.959 175.177 176.094 0.071 0.000 1.008 106 V CA -0.845 61.489 62.300 0.057 0.000 0.846 106 V CB 1.338 33.190 31.823 0.048 0.000 1.031 106 V HN 0.145 nan 8.190 nan 0.000 0.441 107 A N 3.174 126.054 122.820 0.100 0.000 2.486 107 A HA 0.914 5.237 4.320 0.005 0.000 0.300 107 A C -0.021 177.660 177.584 0.161 0.000 1.048 107 A CA -0.398 51.708 52.037 0.115 0.000 0.696 107 A CB 1.962 21.033 19.000 0.119 0.000 1.278 107 A HN 0.902 nan 8.150 nan 0.000 0.405 108 S N 0.786 116.562 115.700 0.126 0.000 2.617 108 S HA 0.680 5.153 4.470 0.005 0.000 0.269 108 S C -0.141 174.510 174.600 0.086 0.000 1.292 108 S CA -0.340 57.935 58.200 0.124 0.000 1.010 108 S CB 0.987 64.241 63.200 0.090 0.000 0.944 108 S HN 1.196 nan 8.310 nan 0.000 0.536 109 I N 1.288 121.863 120.570 0.008 0.000 2.441 109 I HA 0.419 4.592 4.170 0.005 0.000 0.295 109 I C -0.183 175.874 176.117 -0.100 0.000 0.994 109 I CA -0.260 60.937 61.300 -0.172 0.000 1.144 109 I CB 1.809 39.453 38.000 -0.593 0.000 1.314 109 I HN 0.819 nan 8.210 nan 0.000 0.445 110 S N 6.932 122.576 115.700 -0.094 0.000 2.560 110 S HA 0.347 4.820 4.470 0.005 0.000 0.284 110 S C 0.055 174.621 174.600 -0.057 0.000 1.327 110 S CA -0.562 57.604 58.200 -0.056 0.000 1.055 110 S CB 0.081 63.252 63.200 -0.048 0.000 0.868 110 S HN 0.497 nan 8.310 nan 0.000 0.506 111 L N 3.497 124.703 121.223 -0.028 0.000 2.452 111 L HA 0.290 4.633 4.340 0.005 0.000 0.267 111 L C -1.979 174.882 176.870 -0.014 0.000 1.188 111 L CA -2.001 52.834 54.840 -0.009 0.000 0.821 111 L CB -0.150 41.913 42.059 0.007 0.000 1.102 111 L HN 0.363 nan 8.230 nan 0.000 0.470 112 P HA 0.039 nan 4.420 nan 0.000 0.271 112 P C 0.354 177.648 177.300 -0.009 0.000 1.218 112 P CA -0.249 62.842 63.100 -0.015 0.000 0.780 112 P CB 0.634 32.327 31.700 -0.013 0.000 0.901 113 T N -2.114 112.429 114.554 -0.017 0.000 3.065 113 T HA 0.169 4.522 4.350 0.005 0.000 0.252 113 T C 0.642 175.332 174.700 -0.018 0.000 1.099 113 T CA 0.358 62.450 62.100 -0.014 0.000 1.063 113 T CB -0.283 68.576 68.868 -0.015 0.000 0.948 113 T HN 0.577 nan 8.240 nan 0.000 0.506 114 S N -0.786 114.898 115.700 -0.026 0.000 2.656 114 S HA 0.592 5.065 4.470 0.005 0.000 0.273 114 S C -0.562 174.008 174.600 -0.049 0.000 1.168 114 S CA -1.077 57.104 58.200 -0.032 0.000 0.817 114 S CB 0.869 64.049 63.200 -0.032 0.000 1.146 114 S HN 0.331 nan 8.310 nan 0.000 0.475 115 c N 1.682 120.246 118.600 -0.059 0.000 2.604 115 c HA 0.833 5.406 4.570 0.005 0.000 0.396 115 c C 1.284 175.307 174.090 -0.112 0.000 1.282 115 c CA 0.073 56.347 56.329 -0.091 0.000 2.292 115 c CB -0.063 42.396 42.510 -0.084 0.000 2.633 115 c HN 1.048 nan 8.230 nan 0.000 0.620 116 A N 2.118 124.835 122.820 -0.172 0.000 2.269 116 A HA 0.762 5.085 4.320 0.005 0.000 0.319 116 A C 0.181 177.665 177.584 -0.167 0.000 1.110 116 A CA -0.276 51.662 52.037 -0.164 0.000 0.847 116 A CB 0.506 19.383 19.000 -0.204 0.000 1.161 116 A HN 1.036 nan 8.150 nan 0.000 0.497 117 S N 0.061 115.687 115.700 -0.124 0.000 2.718 117 S HA 0.733 5.206 4.470 0.005 0.000 0.300 117 S C 0.270 174.812 174.600 -0.095 0.000 1.117 117 S CA -0.177 57.964 58.200 -0.099 0.000 1.002 117 S CB 1.245 64.406 63.200 -0.064 0.000 1.092 117 S HN 1.837 nan 8.310 nan 0.000 0.542 118 A N 0.054 122.834 122.820 -0.065 0.000 2.567 118 A HA 0.488 4.810 4.320 0.005 0.000 0.240 118 A C 1.499 179.057 177.584 -0.043 0.000 1.053 118 A CA 0.363 52.374 52.037 -0.043 0.000 0.755 118 A CB -1.468 17.521 19.000 -0.019 0.000 0.978 118 A HN 2.353 nan 8.150 nan 0.000 0.507 119 G N 1.850 110.623 108.800 -0.044 0.000 2.254 119 G HA2 -0.205 3.757 3.960 0.005 0.000 0.225 119 G HA3 -0.205 3.757 3.960 0.005 0.000 0.225 119 G C 0.518 175.393 174.900 -0.042 0.000 1.003 119 G CA 0.286 45.363 45.100 -0.038 0.000 0.622 119 G HN 1.268 nan 8.290 nan 0.000 0.507 120 T N 1.707 116.228 114.554 -0.056 0.000 2.908 120 T HA 0.407 4.760 4.350 0.005 0.000 0.301 120 T C 0.344 175.013 174.700 -0.052 0.000 1.019 120 T CA 0.645 62.711 62.100 -0.057 0.000 1.152 120 T CB 1.421 70.239 68.868 -0.083 0.000 0.966 120 T HN 0.447 nan 8.240 nan 0.000 0.540 121 Q N 1.390 121.171 119.800 -0.031 0.000 2.261 121 Q HA 0.449 4.792 4.340 0.005 0.000 0.252 121 Q C -0.981 175.010 176.000 -0.016 0.000 0.915 121 Q CA -0.161 55.634 55.803 -0.014 0.000 0.915 121 Q CB 0.590 29.335 28.738 0.011 0.000 1.204 121 Q HN 0.817 nan 8.270 nan 0.000 0.421 122 c N 2.558 121.150 118.600 -0.012 0.000 2.779 122 c HA 0.640 5.213 4.570 0.005 0.000 0.314 122 c C -1.141 172.958 174.090 0.015 0.000 1.231 122 c CA -1.034 55.286 56.329 -0.015 0.000 1.652 122 c CB 1.161 43.644 42.510 -0.046 0.000 2.198 122 c HN 0.813 nan 8.230 nan 0.000 0.483 123 L N 2.863 124.104 121.223 0.030 0.000 2.265 123 L HA 0.699 5.041 4.340 0.005 0.000 0.289 123 L C -0.751 176.133 176.870 0.023 0.000 1.033 123 L CA 0.072 54.944 54.840 0.053 0.000 0.814 123 L CB 0.216 42.332 42.059 0.096 0.000 1.203 123 L HN 0.574 nan 8.230 nan 0.000 0.423 124 I N 4.400 124.963 120.570 -0.012 0.000 2.441 124 I HA 0.611 4.784 4.170 0.005 0.000 0.295 124 I C -0.154 175.921 176.117 -0.070 0.000 0.994 124 I CA -0.276 61.006 61.300 -0.030 0.000 1.144 124 I CB 1.859 39.832 38.000 -0.045 0.000 1.314 124 I HN 0.733 nan 8.210 nan 0.000 0.445 125 S N 3.320 118.973 115.700 -0.079 0.000 2.595 125 S HA 1.016 5.489 4.470 0.005 0.000 0.281 125 S C -0.476 173.999 174.600 -0.209 0.000 1.117 125 S CA -0.746 57.330 58.200 -0.208 0.000 0.873 125 S CB 2.434 65.467 63.200 -0.279 0.000 1.108 125 S HN 1.118 nan 8.310 nan 0.000 0.477 126 G N -0.314 108.268 108.800 -0.362 0.000 2.316 126 G HA2 0.384 4.347 3.960 0.005 0.000 0.296 126 G HA3 0.384 4.347 3.960 0.005 0.000 0.296 126 G C -1.412 173.257 174.900 -0.385 0.000 1.399 126 G CA -0.814 44.103 45.100 -0.304 0.000 0.833 126 G HN 0.641 nan 8.290 nan 0.000 0.565 127 W N 1.227 122.475 121.300 -0.086 0.000 3.067 127 W HA 0.396 5.059 4.660 0.007 0.000 0.417 127 W C 1.056 177.594 176.519 0.031 0.000 1.029 127 W CA -0.114 57.146 57.345 -0.142 0.000 1.992 127 W CB 0.833 30.001 29.460 -0.487 0.000 1.122 127 W HN 0.804 nan 8.180 nan 0.000 0.681 128 G N 1.200 110.156 108.800 0.260 0.000 2.621 128 G HA2 -0.059 3.904 3.960 0.005 0.000 0.271 128 G HA3 -0.059 3.904 3.960 0.005 0.000 0.271 128 G C 0.019 174.903 174.900 -0.026 0.000 1.236 128 G CA -0.414 44.847 45.100 0.267 0.000 0.958 128 G HN -0.022 nan 8.290 nan 0.000 0.512 129 N N -0.987 117.507 118.700 -0.343 0.000 2.407 129 N HA 0.010 4.753 4.740 0.005 0.000 0.250 129 N C 1.431 176.775 175.510 -0.277 0.000 1.236 129 N CA 0.809 53.434 53.050 -0.708 0.000 0.879 129 N CB 0.973 39.075 38.487 -0.642 0.000 1.088 129 N HN 0.469 nan 8.380 nan 0.000 0.450 130 T N -1.203 113.212 114.554 -0.232 0.000 3.054 130 T HA 0.269 4.622 4.350 0.005 0.000 0.255 130 T C 0.150 174.799 174.700 -0.084 0.000 1.035 130 T CA -0.100 61.932 62.100 -0.113 0.000 0.941 130 T CB 0.163 68.985 68.868 -0.076 0.000 1.026 130 T HN 0.167 nan 8.240 nan 0.000 0.533 131 K N 1.578 121.914 120.400 -0.107 0.000 2.201 131 K HA 0.574 4.896 4.320 0.005 0.000 0.278 131 K C 1.117 177.692 176.600 -0.042 0.000 1.027 131 K CA -0.609 55.641 56.287 -0.062 0.000 0.909 131 K CB 1.504 33.971 32.500 -0.055 0.000 1.062 131 K HN -0.004 nan 8.250 nan 0.000 0.465 132 S N 1.029 116.718 115.700 -0.019 0.000 2.383 132 S HA -0.004 4.469 4.470 0.005 0.000 0.227 132 S C -0.075 174.527 174.600 0.003 0.000 1.026 132 S CA 0.851 59.049 58.200 -0.003 0.000 0.981 132 S CB 0.178 63.379 63.200 0.003 0.000 0.818 132 S HN 0.531 nan 8.310 nan 0.000 0.472 133 S N 0.328 116.029 115.700 0.001 0.000 2.620 133 S HA 0.661 5.134 4.470 0.005 0.000 0.244 133 S C -0.171 174.433 174.600 0.007 0.000 1.192 133 S CA -0.244 57.961 58.200 0.008 0.000 1.148 133 S CB 1.127 64.334 63.200 0.011 0.000 1.106 133 S HN 0.772 nan 8.310 nan 0.000 0.474 134 G N 1.566 110.372 108.800 0.010 0.000 2.334 134 G HA2 0.256 4.219 3.960 0.005 0.000 0.315 134 G HA3 0.256 4.219 3.960 0.005 0.000 0.315 134 G C -1.311 173.594 174.900 0.008 0.000 1.284 134 G CA -0.754 44.355 45.100 0.015 0.000 0.985 134 G HN 0.556 nan 8.290 nan 0.000 0.504 135 T N 0.215 114.783 114.554 0.023 0.000 2.937 135 T HA 0.707 5.060 4.350 0.005 0.000 0.297 135 T C -0.676 174.045 174.700 0.034 0.000 0.991 135 T CA 0.079 62.195 62.100 0.027 0.000 0.990 135 T CB 1.524 70.499 68.868 0.179 0.000 0.991 135 T HN 1.265 nan 8.240 nan 0.000 0.440 136 S N 2.635 118.292 115.700 -0.073 0.000 2.677 136 S HA 0.634 5.107 4.470 0.005 0.000 0.283 136 S C -1.744 172.784 174.600 -0.119 0.000 1.159 136 S CA -0.594 57.605 58.200 -0.000 0.000 1.001 136 S CB 0.574 63.773 63.200 -0.002 0.000 1.032 136 S HN 0.572 nan 8.310 nan 0.000 0.487 137 Y N 4.692 125.024 120.300 0.054 0.000 2.341 137 Y HA 0.526 5.079 4.550 0.006 0.000 0.337 137 Y C -1.745 174.196 175.900 0.069 0.000 1.014 137 Y CA -1.598 56.544 58.100 0.071 0.000 1.111 137 Y CB 1.522 40.032 38.460 0.083 0.000 1.194 137 Y HN 0.508 nan 8.280 nan 0.000 0.462 138 P HA 0.168 nan 4.420 nan 0.000 0.279 138 P C -0.600 176.822 177.300 0.203 0.000 1.252 138 P CA -0.322 62.864 63.100 0.143 0.000 0.811 138 P CB 1.785 33.534 31.700 0.082 0.000 1.035 139 D N -0.517 119.981 120.400 0.163 0.000 2.327 139 D HA 0.035 4.677 4.640 0.005 0.000 0.205 139 D C 0.812 177.282 176.300 0.284 0.000 0.989 139 D CA 0.685 54.786 54.000 0.169 0.000 0.873 139 D CB 0.334 41.190 40.800 0.093 0.000 0.955 139 D HN 0.241 nan 8.370 nan 0.000 0.515 140 V N -0.242 119.816 119.914 0.240 0.000 2.837 140 V HA 0.411 4.534 4.120 0.005 0.000 0.310 140 V C 0.097 176.209 176.094 0.030 0.000 1.059 140 V CA -1.266 61.166 62.300 0.220 0.000 1.004 140 V CB 1.762 33.642 31.823 0.095 0.000 1.045 140 V HN -0.136 nan 8.190 nan 0.000 0.465 141 L N 3.255 124.346 121.223 -0.221 0.000 2.416 141 L HA 0.437 4.780 4.340 0.005 0.000 0.272 141 L C 0.182 176.754 176.870 -0.497 0.000 1.161 141 L CA 0.599 54.929 54.840 -0.850 0.000 0.845 141 L CB 0.041 41.543 42.059 -0.929 0.000 1.119 141 L HN 0.738 nan 8.230 nan 0.000 0.464 142 K N 3.784 123.879 120.400 -0.509 0.000 2.156 142 K HA 0.561 4.884 4.320 0.005 0.000 0.250 142 K C -1.087 175.235 176.600 -0.463 0.000 0.955 142 K CA -0.399 55.656 56.287 -0.387 0.000 0.855 142 K CB 1.667 34.016 32.500 -0.252 0.000 1.101 142 K HN 0.651 nan 8.250 nan 0.000 0.434 143 c N 1.416 119.641 118.600 -0.625 0.000 2.802 143 c HA 0.650 5.223 4.570 0.005 0.000 0.307 143 c C -1.206 172.527 174.090 -0.595 0.000 1.222 143 c CA -0.854 55.071 56.329 -0.674 0.000 1.580 143 c CB 1.547 43.450 42.510 -1.012 0.000 2.119 143 c HN 0.724 nan 8.230 nan 0.000 0.479 144 L N 2.900 123.988 121.223 -0.225 0.000 2.476 144 L HA 0.503 4.846 4.340 0.005 0.000 0.269 144 L C -0.874 176.071 176.870 0.124 0.000 0.965 144 L CA -0.180 54.674 54.840 0.024 0.000 0.845 144 L CB 1.107 43.193 42.059 0.046 0.000 1.259 144 L HN 0.582 nan 8.230 nan 0.000 0.403 145 K N 4.470 125.018 120.400 0.247 0.000 2.258 145 K HA 0.796 5.119 4.320 0.005 0.000 0.284 145 K C -0.735 175.998 176.600 0.222 0.000 1.051 145 K CA -0.283 56.122 56.287 0.197 0.000 0.923 145 K CB 1.465 34.080 32.500 0.192 0.000 1.046 145 K HN 0.721 nan 8.250 nan 0.000 0.474 146 A N 4.638 127.525 122.820 0.111 0.000 2.520 146 A HA 0.561 4.884 4.320 0.005 0.000 0.298 146 A C -2.768 174.754 177.584 -0.103 0.000 1.051 146 A CA -1.505 50.533 52.037 0.002 0.000 0.690 146 A CB 1.656 20.642 19.000 -0.023 0.000 1.281 146 A HN 0.407 nan 8.150 nan 0.000 0.402 147 P HA 0.432 nan 4.420 nan 0.000 0.279 147 P C -0.441 176.801 177.300 -0.097 0.000 1.252 147 P CA -0.272 62.747 63.100 -0.136 0.000 0.811 147 P CB 0.721 32.335 31.700 -0.145 0.000 1.035 148 I N 1.774 122.316 120.570 -0.047 0.000 2.598 148 I HA 0.013 4.186 4.170 0.005 0.000 0.284 148 I C 0.927 177.049 176.117 0.009 0.000 1.140 148 I CA 0.048 61.357 61.300 0.014 0.000 1.420 148 I CB -0.163 37.787 38.000 -0.083 0.000 1.387 148 I HN 0.112 nan 8.210 nan 0.000 0.553 149 L N 5.722 126.984 121.223 0.064 0.000 2.399 149 L HA 0.261 4.603 4.340 0.005 0.000 0.266 149 L C 0.834 177.736 176.870 0.053 0.000 1.114 149 L CA -0.578 54.284 54.840 0.036 0.000 0.804 149 L CB 1.134 43.216 42.059 0.038 0.000 1.146 149 L HN 0.712 nan 8.230 nan 0.000 0.451 150 S N -0.252 115.465 115.700 0.030 0.000 2.558 150 S HA -0.059 4.414 4.470 0.005 0.000 0.287 150 S C 0.625 175.257 174.600 0.053 0.000 1.321 150 S CA -0.527 57.691 58.200 0.031 0.000 1.048 150 S CB 0.666 63.877 63.200 0.019 0.000 0.844 150 S HN 0.609 nan 8.310 nan 0.000 0.512 151 D N 1.937 122.368 120.400 0.052 0.000 2.097 151 D HA -0.127 4.516 4.640 0.005 0.000 0.195 151 D C 2.375 178.711 176.300 0.061 0.000 0.989 151 D CA 1.973 56.014 54.000 0.068 0.000 0.827 151 D CB -0.732 40.101 40.800 0.056 0.000 0.966 151 D HN 0.795 nan 8.370 nan 0.000 0.456 152 S N 0.661 116.387 115.700 0.043 0.000 2.370 152 S HA -0.185 4.287 4.470 0.005 0.000 0.226 152 S C 2.135 176.755 174.600 0.033 0.000 1.033 152 S CA 1.967 60.188 58.200 0.036 0.000 1.011 152 S CB -0.491 62.724 63.200 0.024 0.000 0.852 152 S HN 0.269 nan 8.310 nan 0.000 0.457 153 S N 0.316 116.034 115.700 0.030 0.000 2.406 153 S HA -0.076 4.397 4.470 0.005 0.000 0.228 153 S C 2.126 176.743 174.600 0.028 0.000 1.020 153 S CA 0.695 58.907 58.200 0.018 0.000 0.965 153 S CB -1.234 61.973 63.200 0.011 0.000 0.798 153 S HN 0.699 nan 8.310 nan 0.000 0.488 154 c N 2.195 120.832 118.600 0.062 0.000 2.432 154 c HA 0.051 4.624 4.570 0.005 0.000 0.277 154 c C 2.739 176.915 174.090 0.143 0.000 1.249 154 c CA 1.149 57.542 56.329 0.106 0.000 1.725 154 c CB -1.137 41.444 42.510 0.119 0.000 2.028 154 c HN 0.616 nan 8.230 nan 0.000 0.477 155 K N 0.148 120.615 120.400 0.113 0.000 2.217 155 K HA -0.040 4.283 4.320 0.005 0.000 0.202 155 K C 2.295 178.948 176.600 0.088 0.000 1.051 155 K CA 1.167 57.527 56.287 0.122 0.000 0.952 155 K CB -0.274 32.282 32.500 0.092 0.000 0.736 155 K HN 0.416 nan 8.250 nan 0.000 0.453 156 S N 0.904 116.629 115.700 0.042 0.000 2.387 156 S HA -0.062 4.411 4.470 0.005 0.000 0.226 156 S C 2.020 176.591 174.600 -0.049 0.000 1.026 156 S CA 1.032 59.234 58.200 0.004 0.000 0.972 156 S CB -0.010 63.186 63.200 -0.007 0.000 0.814 156 S HN 0.404 nan 8.310 nan 0.000 0.477 157 A N -0.057 122.696 122.820 -0.112 0.000 1.898 157 A HA 0.040 4.363 4.320 0.005 0.000 0.216 157 A C 0.549 177.849 177.584 -0.474 0.000 1.181 157 A CA 0.996 52.823 52.037 -0.350 0.000 0.620 157 A CB -0.359 18.353 19.000 -0.479 0.000 0.819 157 A HN 0.582 nan 8.150 nan 0.000 0.442 158 Y N 0.345 120.679 120.300 0.057 0.000 2.638 158 Y HA 0.287 4.841 4.550 0.007 0.000 0.367 158 Y C -2.472 173.496 175.900 0.112 0.000 1.001 158 Y CA -2.794 55.379 58.100 0.122 0.000 1.133 158 Y CB 0.499 39.083 38.460 0.207 0.000 1.199 158 Y HN 0.172 nan 8.280 nan 0.000 0.642 159 P HA -0.004 nan 4.420 nan 0.000 0.264 159 P C 1.081 178.455 177.300 0.124 0.000 1.183 159 P CA 1.497 64.668 63.100 0.119 0.000 0.763 159 P CB 1.052 32.791 31.700 0.066 0.000 0.807 160 G N 2.983 111.844 108.800 0.101 0.000 2.184 160 G HA2 -0.314 3.649 3.960 0.005 0.000 0.264 160 G HA3 -0.314 3.649 3.960 0.005 0.000 0.264 160 G C 0.738 175.685 174.900 0.079 0.000 0.975 160 G CA 0.373 45.516 45.100 0.072 0.000 0.642 160 G HN 0.586 nan 8.290 nan 0.000 0.536 161 Q N -0.888 119.002 119.800 0.150 0.000 2.280 161 Q HA 0.364 4.707 4.340 0.005 0.000 0.228 161 Q C 0.647 176.782 176.000 0.226 0.000 0.857 161 Q CA -0.009 55.885 55.803 0.153 0.000 0.939 161 Q CB 0.991 29.853 28.738 0.207 0.000 1.114 161 Q HN 0.508 nan 8.270 nan 0.000 0.514 162 I N 2.019 122.721 120.570 0.220 0.000 2.359 162 I HA 0.226 4.399 4.170 0.005 0.000 0.294 162 I C 0.611 176.811 176.117 0.139 0.000 0.987 162 I CA -0.122 61.304 61.300 0.210 0.000 1.225 162 I CB 1.303 39.415 38.000 0.185 0.000 1.366 162 I HN 0.010 nan 8.210 nan 0.000 0.466 163 T N 0.710 115.345 114.554 0.134 0.000 2.949 163 T HA 0.265 4.617 4.350 0.005 0.000 0.287 163 T C 1.105 175.864 174.700 0.098 0.000 1.034 163 T CA -0.282 61.876 62.100 0.096 0.000 1.018 163 T CB 1.545 70.462 68.868 0.082 0.000 1.135 163 T HN 0.587 nan 8.240 nan 0.000 0.532 164 S N 0.514 116.256 115.700 0.070 0.000 2.537 164 S HA -0.093 4.380 4.470 0.005 0.000 0.240 164 S C 0.980 175.627 174.600 0.079 0.000 0.981 164 S CA 0.368 58.606 58.200 0.063 0.000 0.948 164 S CB -0.747 62.470 63.200 0.028 0.000 0.759 164 S HN 0.709 nan 8.310 nan 0.000 0.531 165 N N 0.884 119.645 118.700 0.102 0.000 2.313 165 N HA 0.344 5.087 4.740 0.005 0.000 0.207 165 N C -0.352 175.298 175.510 0.234 0.000 1.141 165 N CA 0.309 53.459 53.050 0.168 0.000 0.830 165 N CB 0.146 38.750 38.487 0.195 0.000 1.008 165 N HN 0.540 nan 8.380 nan 0.000 0.481 166 M N 0.200 119.923 119.600 0.205 0.000 2.550 166 M HA 0.444 4.927 4.480 0.005 0.000 0.292 166 M C -1.339 175.093 176.300 0.220 0.000 1.221 166 M CA -0.990 54.405 55.300 0.159 0.000 0.873 166 M CB 2.628 35.296 32.600 0.114 0.000 1.727 166 M HN -0.038 nan 8.290 nan 0.000 0.459 167 F N -0.881 119.111 119.950 0.070 0.000 2.626 167 F HA 0.840 5.369 4.527 0.003 0.000 0.311 167 F C -1.433 174.415 175.800 0.079 0.000 1.088 167 F CA -1.207 56.833 58.000 0.066 0.000 0.949 167 F CB 0.861 39.903 39.000 0.069 0.000 1.322 167 F HN 0.465 nan 8.300 nan 0.000 0.461 168 c N 2.414 121.109 118.600 0.159 0.000 2.365 168 c HA 0.929 5.502 4.570 0.005 0.000 0.351 168 c C 0.338 174.600 174.090 0.287 0.000 1.240 168 c CA -0.034 56.363 56.329 0.113 0.000 2.062 168 c CB 0.165 42.731 42.510 0.094 0.000 2.387 168 c HN 1.034 nan 8.230 nan 0.000 0.537 169 A N 2.320 125.310 122.820 0.283 0.000 2.454 169 A HA 1.013 5.336 4.320 0.005 0.000 0.302 169 A C 0.051 177.688 177.584 0.087 0.000 1.079 169 A CA 0.370 52.492 52.037 0.142 0.000 0.731 169 A CB 1.368 20.360 19.000 -0.014 0.000 1.299 169 A HN 1.977 nan 8.150 nan 0.000 0.413 170 G N -0.530 108.199 108.800 -0.119 0.000 2.240 170 G HA2 0.323 4.286 3.960 0.005 0.000 0.199 170 G HA3 0.323 4.286 3.960 0.005 0.000 0.199 170 G C -1.719 172.840 174.900 -0.569 0.000 1.342 170 G CA -0.303 44.672 45.100 -0.208 0.000 1.145 170 G HN 1.237 nan 8.290 nan 0.000 0.477 171 Y N 0.593 120.925 120.300 0.053 0.000 2.331 171 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 171 Y C 1.359 177.274 175.900 0.025 0.000 1.020 171 Y CA -0.831 57.290 58.100 0.035 0.000 1.136 171 Y CB 1.685 40.163 38.460 0.029 0.000 1.157 171 Y HN 0.434 nan 8.280 nan 0.000 0.444 172 L N 1.892 123.175 121.223 0.100 0.000 2.261 172 L HA -0.199 4.144 4.340 0.005 0.000 0.216 172 L C 2.187 179.099 176.870 0.069 0.000 1.114 172 L CA 1.449 56.325 54.840 0.059 0.000 0.777 172 L CB -0.092 41.983 42.059 0.026 0.000 0.910 172 L HN 0.723 nan 8.230 nan 0.000 0.440 173 E N 0.986 121.251 120.200 0.107 0.000 2.478 173 E HA 0.023 4.375 4.350 0.005 0.000 0.198 173 E C 1.123 177.759 176.600 0.060 0.000 1.046 173 E CA 0.787 57.230 56.400 0.071 0.000 0.870 173 E CB -0.211 29.527 29.700 0.062 0.000 0.818 173 E HN 0.396 nan 8.360 nan 0.000 0.527 174 G N 0.343 109.198 108.800 0.091 0.000 2.642 174 G HA2 -0.150 3.813 3.960 0.005 0.000 0.231 174 G HA3 -0.150 3.813 3.960 0.005 0.000 0.231 174 G C 0.851 175.787 174.900 0.059 0.000 1.338 174 G CA 0.865 46.011 45.100 0.076 0.000 0.883 174 G HN 1.043 nan 8.290 nan 0.000 0.570 175 G N -1.856 106.966 108.800 0.036 0.000 2.304 175 G HA2 -0.202 3.761 3.960 0.005 0.000 0.252 175 G HA3 -0.202 3.761 3.960 0.005 0.000 0.252 175 G C 0.287 175.194 174.900 0.010 0.000 1.014 175 G CA 1.844 46.948 45.100 0.006 0.000 0.619 175 G HN 1.545 nan 8.290 nan 0.000 0.525 176 K N 0.285 120.722 120.400 0.061 0.000 2.565 176 K HA 0.623 4.946 4.320 0.005 0.000 0.249 176 K C -1.619 175.091 176.600 0.183 0.000 0.958 176 K CA -0.810 55.537 56.287 0.100 0.000 0.806 176 K CB 2.413 34.944 32.500 0.051 0.000 1.194 176 K HN 0.130 nan 8.250 nan 0.000 0.434 177 D N 0.473 120.951 120.400 0.130 0.000 2.710 177 D HA 0.153 4.796 4.640 0.005 0.000 0.276 177 D C -0.980 175.383 176.300 0.106 0.000 1.267 177 D CA -0.320 53.759 54.000 0.130 0.000 0.772 177 D CB 1.890 42.746 40.800 0.094 0.000 1.299 177 D HN 0.432 nan 8.370 nan 0.000 0.421 178 S N -0.302 115.478 115.700 0.134 0.000 2.645 178 S HA 0.718 5.191 4.470 0.005 0.000 0.266 178 S C 0.124 174.760 174.600 0.059 0.000 1.258 178 S CA -0.398 57.866 58.200 0.107 0.000 0.990 178 S CB 1.363 64.668 63.200 0.176 0.000 0.967 178 S HN 0.657 nan 8.310 nan 0.000 0.556 179 c N 0.131 118.769 118.600 0.063 0.000 3.336 179 c HA 0.457 5.030 4.570 0.005 0.000 0.339 179 c C -1.275 172.879 174.090 0.107 0.000 1.468 179 c CA -0.579 55.783 56.329 0.054 0.000 1.287 179 c CB 1.152 43.666 42.510 0.006 0.000 1.682 179 c HN 0.967 nan 8.230 nan 0.000 0.451 180 Q N 0.754 120.630 119.800 0.128 0.000 2.283 180 Q HA 0.347 4.689 4.340 0.005 0.000 0.301 180 Q C 1.061 177.267 176.000 0.343 0.000 1.063 180 Q CA 1.718 57.660 55.803 0.232 0.000 0.952 180 Q CB 0.006 28.916 28.738 0.287 0.000 1.166 180 Q HN 1.605 nan 8.270 nan 0.000 0.381 181 G N 3.196 112.212 108.800 0.359 0.000 2.232 181 G HA2 -0.222 3.741 3.960 0.005 0.000 0.226 181 G HA3 -0.222 3.741 3.960 0.005 0.000 0.226 181 G C 0.495 175.653 174.900 0.430 0.000 0.996 181 G CA 0.181 45.557 45.100 0.461 0.000 0.626 181 G HN 0.581 nan 8.290 nan 0.000 0.509 182 D N 1.104 121.677 120.400 0.288 0.000 2.333 182 D HA 0.183 4.826 4.640 0.005 0.000 0.208 182 D C 1.391 177.807 176.300 0.193 0.000 0.984 182 D CA 0.760 54.896 54.000 0.227 0.000 0.873 182 D CB 0.071 40.963 40.800 0.153 0.000 0.935 182 D HN 0.379 nan 8.370 nan 0.000 0.521 183 S N -0.456 115.361 115.700 0.194 0.000 2.561 183 S HA 0.271 4.743 4.470 0.005 0.000 0.294 183 S C 1.583 176.215 174.600 0.055 0.000 1.294 183 S CA 0.825 59.128 58.200 0.171 0.000 1.055 183 S CB 0.935 64.290 63.200 0.258 0.000 0.819 183 S HN 0.477 nan 8.310 nan 0.000 0.503 184 G N 2.018 110.841 108.800 0.038 0.000 2.268 184 G HA2 -0.191 3.772 3.960 0.005 0.000 0.240 184 G HA3 -0.191 3.772 3.960 0.005 0.000 0.240 184 G C 0.446 175.390 174.900 0.072 0.000 1.010 184 G CA -0.032 45.066 45.100 -0.004 0.000 0.618 184 G HN 1.150 nan 8.290 nan 0.000 0.516 185 G N 1.149 110.018 108.800 0.114 0.000 2.634 185 G HA2 0.558 4.521 3.960 0.005 0.000 0.255 185 G HA3 0.558 4.521 3.960 0.005 0.000 0.255 185 G C -1.834 173.156 174.900 0.150 0.000 1.205 185 G CA -0.145 45.036 45.100 0.135 0.000 0.884 185 G HN 0.373 nan 8.290 nan 0.000 0.549 186 P HA 0.255 nan 4.420 nan 0.000 0.278 186 P C -0.711 176.660 177.300 0.119 0.000 1.238 186 P CA -0.300 62.910 63.100 0.183 0.000 0.794 186 P CB 1.718 33.631 31.700 0.355 0.000 0.955 187 V N 3.972 123.933 119.914 0.077 0.000 2.326 187 V HA 0.184 4.307 4.120 0.005 0.000 0.281 187 V C 0.301 176.407 176.094 0.021 0.000 1.015 187 V CA -0.662 61.635 62.300 -0.004 0.000 0.823 187 V CB 1.678 33.436 31.823 -0.108 0.000 1.009 187 V HN 0.266 nan 8.190 nan 0.000 0.436 188 V N 4.347 124.268 119.914 0.011 0.000 2.370 188 V HA 0.437 4.560 4.120 0.005 0.000 0.283 188 V C -0.115 175.960 176.094 -0.032 0.000 1.023 188 V CA -0.282 61.994 62.300 -0.041 0.000 0.857 188 V CB 1.469 33.240 31.823 -0.087 0.000 0.985 188 V HN 0.985 nan 8.190 nan 0.000 0.443 189 c N 2.706 121.273 118.600 -0.056 0.000 2.396 189 c HA 0.543 5.116 4.570 0.005 0.000 0.321 189 c C 0.860 174.917 174.090 -0.055 0.000 1.233 189 c CA -0.890 55.406 56.329 -0.054 0.000 1.440 189 c CB 0.618 43.078 42.510 -0.084 0.000 2.110 189 c HN 0.993 nan 8.230 nan 0.000 0.473 190 S N 1.397 117.075 115.700 -0.037 0.000 3.550 190 S HA -0.094 4.379 4.470 0.005 0.000 0.372 190 S C 1.252 175.828 174.600 -0.040 0.000 0.966 190 S CA 1.502 59.682 58.200 -0.033 0.000 1.229 190 S CB -1.530 61.647 63.200 -0.038 0.000 0.917 190 S HN 2.463 nan 8.310 nan 0.000 0.496 191 G N -0.681 108.093 108.800 -0.043 0.000 2.189 191 G HA2 -0.332 3.631 3.960 0.005 0.000 0.267 191 G HA3 -0.332 3.631 3.960 0.005 0.000 0.267 191 G C -0.104 174.739 174.900 -0.095 0.000 0.975 191 G CA 0.852 45.916 45.100 -0.060 0.000 0.644 191 G HN 0.597 nan 8.290 nan 0.000 0.537 192 K N -0.616 119.726 120.400 -0.096 0.000 2.328 192 K HA 0.614 4.937 4.320 0.005 0.000 0.246 192 K C -0.402 176.129 176.600 -0.114 0.000 0.955 192 K CA -1.426 54.801 56.287 -0.100 0.000 0.817 192 K CB 2.003 34.463 32.500 -0.066 0.000 1.208 192 K HN 0.192 nan 8.250 nan 0.000 0.432 193 L N 3.686 124.844 121.223 -0.108 0.000 2.462 193 L HA 0.043 4.386 4.340 0.005 0.000 0.283 193 L C 1.018 177.893 176.870 0.008 0.000 1.166 193 L CA 0.668 55.469 54.840 -0.065 0.000 0.964 193 L CB 0.090 42.124 42.059 -0.041 0.000 1.294 193 L HN 0.401 nan 8.230 nan 0.000 0.449 194 Q N 3.101 122.908 119.800 0.013 0.000 2.302 194 Q HA 0.322 4.665 4.340 0.005 0.000 0.202 194 Q C 0.663 176.801 176.000 0.231 0.000 0.936 194 Q CA 0.702 56.522 55.803 0.028 0.000 0.886 194 Q CB 0.677 29.335 28.738 -0.132 0.000 0.986 194 Q HN 0.732 nan 8.270 nan 0.000 0.487 195 G N 0.070 109.045 108.800 0.291 0.000 2.619 195 G HA2 0.675 4.638 3.960 0.005 0.000 0.296 195 G HA3 0.675 4.638 3.960 0.005 0.000 0.296 195 G C -1.269 173.776 174.900 0.242 0.000 1.334 195 G CA -0.542 44.816 45.100 0.430 0.000 0.934 195 G HN 0.019 nan 8.290 nan 0.000 0.476 196 I N 0.690 121.406 120.570 0.242 0.000 2.498 196 I HA 0.232 4.405 4.170 0.005 0.000 0.290 196 I C 0.005 176.284 176.117 0.269 0.000 1.032 196 I CA -1.115 60.307 61.300 0.204 0.000 1.073 196 I CB 2.544 40.626 38.000 0.138 0.000 1.251 196 I HN 0.168 nan 8.210 nan 0.000 0.426 197 V N 5.072 125.156 119.914 0.284 0.000 2.441 197 V HA -0.056 4.067 4.120 0.005 0.000 0.279 197 V C 0.874 177.040 176.094 0.121 0.000 0.990 197 V CA 0.715 63.155 62.300 0.233 0.000 1.116 197 V CB 0.232 32.194 31.823 0.231 0.000 0.977 197 V HN 0.965 nan 8.190 nan 0.000 0.470 198 S N 5.381 121.037 115.700 -0.074 0.000 2.783 198 S HA 0.350 4.823 4.470 0.005 0.000 0.205 198 S C 0.207 174.862 174.600 0.091 0.000 0.910 198 S CA 0.145 58.401 58.200 0.093 0.000 0.861 198 S CB 0.464 63.715 63.200 0.084 0.000 0.830 198 S HN 0.881 nan 8.310 nan 0.000 0.630 199 W N -0.407 120.707 121.300 -0.310 0.000 2.940 199 W HA 0.658 5.322 4.660 0.007 0.000 0.394 199 W C -0.323 175.994 176.519 -0.338 0.000 1.155 199 W CA -0.438 56.728 57.345 -0.297 0.000 1.165 199 W CB 0.281 29.559 29.460 -0.304 0.000 1.492 199 W HN 0.610 nan 8.180 nan 0.000 0.593 200 G N -0.042 108.761 108.800 0.005 0.000 2.349 200 G HA2 0.392 4.354 3.960 0.005 0.000 0.294 200 G HA3 0.392 4.354 3.960 0.005 0.000 0.294 200 G C -1.971 173.042 174.900 0.189 0.000 1.380 200 G CA -0.286 44.703 45.100 -0.184 0.000 0.811 200 G HN 0.790 nan 8.290 nan 0.000 0.519 201 S N 0.171 116.062 115.700 0.319 0.000 2.474 201 S HA 0.615 5.088 4.470 0.005 0.000 0.320 201 S C 1.013 175.715 174.600 0.169 0.000 1.067 201 S CA 1.300 59.680 58.200 0.301 0.000 1.127 201 S CB -0.132 63.320 63.200 0.420 0.000 0.971 201 S HN 2.626 nan 8.310 nan 0.000 0.472 202 G N 3.557 112.429 108.800 0.120 0.000 2.601 202 G HA2 -0.222 3.741 3.960 0.005 0.000 0.261 202 G HA3 -0.222 3.741 3.960 0.005 0.000 0.261 202 G C -0.308 174.633 174.900 0.068 0.000 1.289 202 G CA -0.080 45.069 45.100 0.081 0.000 0.920 202 G HN 1.330 nan 8.290 nan 0.000 0.571 203 c N -0.755 117.875 118.600 0.051 0.000 2.608 203 c HA 0.828 5.401 4.570 0.005 0.000 0.325 203 c C 1.137 175.252 174.090 0.041 0.000 1.147 203 c CA 0.786 57.140 56.329 0.042 0.000 1.359 203 c CB 0.620 43.146 42.510 0.028 0.000 1.912 203 c HN 2.711 nan 8.230 nan 0.000 0.466 204 A N 1.900 124.751 122.820 0.052 0.000 2.816 204 A HA -0.186 4.136 4.320 0.005 0.000 0.270 204 A C 0.327 177.939 177.584 0.047 0.000 1.413 204 A CA 1.094 53.165 52.037 0.057 0.000 0.866 204 A CB -1.460 17.566 19.000 0.044 0.000 1.032 204 A HN 0.856 nan 8.150 nan 0.000 0.642 205 Q N -0.027 119.799 119.800 0.044 0.000 2.340 205 Q HA 0.316 4.659 4.340 0.005 0.000 0.249 205 Q C 0.473 176.486 176.000 0.023 0.000 0.957 205 Q CA -0.085 55.736 55.803 0.030 0.000 0.882 205 Q CB 0.753 29.508 28.738 0.028 0.000 1.235 205 Q HN 0.652 nan 8.270 nan 0.000 0.439 206 K N 2.450 122.858 120.400 0.014 0.000 2.484 206 K HA -0.135 4.188 4.320 0.005 0.000 0.280 206 K C -0.195 176.392 176.600 -0.021 0.000 1.013 206 K CA 0.248 56.539 56.287 0.007 0.000 1.029 206 K CB 0.190 32.693 32.500 0.004 0.000 0.902 206 K HN 0.505 nan 8.250 nan 0.000 0.481 207 N N 2.277 120.959 118.700 -0.030 0.000 2.782 207 N HA -0.135 4.608 4.740 0.005 0.000 0.251 207 N C -1.252 174.153 175.510 -0.175 0.000 1.101 207 N CA 0.903 53.903 53.050 -0.084 0.000 0.764 207 N CB -0.479 37.958 38.487 -0.082 0.000 1.122 207 N HN 0.577 nan 8.380 nan 0.000 0.561 208 K N -0.297 120.032 120.400 -0.117 0.000 3.146 208 K HA 0.298 4.621 4.320 0.005 0.000 0.168 208 K C -2.424 174.204 176.600 0.047 0.000 1.075 208 K CA -1.160 55.052 56.287 -0.126 0.000 0.843 208 K CB 1.509 33.991 32.500 -0.031 0.000 1.002 208 K HN 0.172 nan 8.250 nan 0.000 0.597 209 P HA 0.056 nan 4.420 nan 0.000 0.272 209 P C 0.454 177.783 177.300 0.049 0.000 1.240 209 P CA -0.127 63.023 63.100 0.082 0.000 0.791 209 P CB 0.838 32.577 31.700 0.066 0.000 0.978 210 G N 0.339 109.114 108.800 -0.041 0.000 2.432 210 G HA2 0.339 4.302 3.960 0.005 0.000 0.239 210 G HA3 0.339 4.302 3.960 0.005 0.000 0.239 210 G C -0.316 174.159 174.900 -0.708 0.000 1.291 210 G CA -0.362 44.508 45.100 -0.383 0.000 0.863 210 G HN 0.349 nan 8.290 nan 0.000 0.560 211 V N 2.165 121.367 119.914 -1.186 0.000 2.472 211 V HA 0.477 4.600 4.120 0.005 0.000 0.290 211 V C -0.823 174.450 176.094 -1.369 0.000 1.037 211 V CA -0.598 60.926 62.300 -1.293 0.000 0.908 211 V CB 0.926 31.559 31.823 -1.984 0.000 0.985 211 V HN 0.610 nan 8.190 nan 0.000 0.454 212 Y N 0.601 120.470 120.300 -0.718 0.000 2.477 212 Y HA 0.468 5.019 4.550 0.003 0.000 0.347 212 Y C 0.669 176.304 175.900 -0.442 0.000 0.981 212 Y CA -0.855 56.843 58.100 -0.669 0.000 1.033 212 Y CB 1.982 39.724 38.460 -1.197 0.000 1.245 212 Y HN 0.562 nan 8.280 nan 0.000 0.455 213 T N 3.002 117.564 114.554 0.012 0.000 2.870 213 T HA 0.067 4.420 4.350 0.005 0.000 0.300 213 T C 0.105 175.006 174.700 0.334 0.000 0.989 213 T CA -0.486 61.700 62.100 0.143 0.000 1.139 213 T CB 0.212 69.134 68.868 0.091 0.000 0.920 213 T HN 0.370 nan 8.240 nan 0.000 0.537 214 K N 4.072 124.743 120.400 0.451 0.000 2.150 214 K HA 0.188 4.511 4.320 0.005 0.000 0.261 214 K C 1.092 177.964 176.600 0.454 0.000 1.127 214 K CA -0.300 56.309 56.287 0.538 0.000 0.989 214 K CB -0.074 32.674 32.500 0.413 0.000 1.475 214 K HN 0.397 nan 8.250 nan 0.000 0.391 215 V N 2.921 123.080 119.914 0.408 0.000 2.380 215 V HA -0.388 3.735 4.120 0.005 0.000 0.251 215 V C 2.334 178.599 176.094 0.285 0.000 1.063 215 V CA 2.128 64.650 62.300 0.371 0.000 1.055 215 V CB -0.980 30.986 31.823 0.239 0.000 0.657 215 V HN 0.973 nan 8.190 nan 0.000 0.455 216 c N 0.118 118.806 118.600 0.147 0.000 2.419 216 c HA -0.054 4.519 4.570 0.005 0.000 0.283 216 c C 2.307 176.403 174.090 0.010 0.000 1.373 216 c CA 0.540 56.904 56.329 0.059 0.000 1.781 216 c CB -1.684 40.825 42.510 -0.002 0.000 1.886 216 c HN 0.567 nan 8.230 nan 0.000 0.520 217 N N 0.352 119.015 118.700 -0.062 0.000 2.453 217 N HA -0.010 4.733 4.740 0.005 0.000 0.183 217 N C 0.785 176.038 175.510 -0.427 0.000 1.041 217 N CA 1.152 54.022 53.050 -0.300 0.000 0.900 217 N CB -0.422 37.748 38.487 -0.528 0.000 0.961 217 N HN 0.775 nan 8.380 nan 0.000 0.443 218 Y N -1.311 119.069 120.300 0.133 0.000 2.481 218 Y HA 0.266 4.818 4.550 0.004 0.000 0.247 218 Y C 1.779 177.843 175.900 0.274 0.000 1.151 218 Y CA -0.277 57.973 58.100 0.251 0.000 1.238 218 Y CB 0.243 38.881 38.460 0.297 0.000 1.179 218 Y HN -0.196 nan 8.280 nan 0.000 0.524 219 V N -0.900 119.156 119.914 0.236 0.000 2.343 219 V HA -0.273 3.849 4.120 0.005 0.000 0.247 219 V C 2.141 178.302 176.094 0.113 0.000 1.051 219 V CA 2.412 64.802 62.300 0.150 0.000 1.036 219 V CB -0.616 31.254 31.823 0.078 0.000 0.654 219 V HN 0.335 nan 8.190 nan 0.000 0.451 220 S N -1.447 114.322 115.700 0.116 0.000 2.368 220 S HA -0.237 4.236 4.470 0.005 0.000 0.224 220 S C 1.501 176.171 174.600 0.118 0.000 1.029 220 S CA 1.690 59.941 58.200 0.084 0.000 0.988 220 S CB -0.446 62.799 63.200 0.076 0.000 0.838 220 S HN 0.790 nan 8.310 nan 0.000 0.462 221 W N 2.432 123.771 121.300 0.064 0.000 2.335 221 W HA -0.109 4.554 4.660 0.005 0.000 0.311 221 W C 1.598 178.128 176.519 0.019 0.000 1.213 221 W CA 1.156 58.547 57.345 0.077 0.000 1.274 221 W CB -0.511 29.080 29.460 0.219 0.000 1.148 221 W HN 0.205 nan 8.180 nan 0.000 0.498 222 I N 0.801 121.307 120.570 -0.107 0.000 2.179 222 I HA -0.332 3.841 4.170 0.005 0.000 0.242 222 I C 2.466 178.290 176.117 -0.488 0.000 1.088 222 I CA 1.776 62.794 61.300 -0.469 0.000 1.357 222 I CB -0.714 37.217 38.000 -0.115 0.000 1.051 222 I HN -0.067 nan 8.210 nan 0.000 0.409 223 K N 0.466 120.707 120.400 -0.265 0.000 2.057 223 K HA -0.195 4.128 4.320 0.005 0.000 0.207 223 K C 2.200 178.642 176.600 -0.263 0.000 1.049 223 K CA 1.366 57.511 56.287 -0.236 0.000 0.931 223 K CB -0.188 32.240 32.500 -0.120 0.000 0.714 223 K HN 0.400 nan 8.250 nan 0.000 0.440 224 Q N -0.071 119.592 119.800 -0.229 0.000 2.084 224 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 224 Q C 2.082 177.901 176.000 -0.303 0.000 0.978 224 Q CA 1.737 57.417 55.803 -0.204 0.000 0.844 224 Q CB -0.141 28.529 28.738 -0.113 0.000 0.898 224 Q HN 0.297 nan 8.270 nan 0.000 0.426 225 T N 0.994 115.240 114.554 -0.512 0.000 2.737 225 T HA -0.107 4.246 4.350 0.005 0.000 0.265 225 T C 1.799 176.133 174.700 -0.609 0.000 1.038 225 T CA 0.907 62.649 62.100 -0.596 0.000 1.144 225 T CB -0.141 68.097 68.868 -1.050 0.000 0.866 225 T HN 0.060 nan 8.240 nan 0.000 0.434 226 I N 1.849 121.914 120.570 -0.842 0.000 2.208 226 I HA -0.128 4.045 4.170 0.005 0.000 0.245 226 I C 2.658 178.513 176.117 -0.437 0.000 1.097 226 I CA 0.902 61.557 61.300 -1.075 0.000 1.363 226 I CB -0.847 36.474 38.000 -1.131 0.000 1.051 226 I HN 0.187 nan 8.210 nan 0.000 0.413 227 A N -1.271 121.368 122.820 -0.301 0.000 2.015 227 A HA -0.103 4.220 4.320 0.005 0.000 0.219 227 A C 2.358 179.896 177.584 -0.077 0.000 1.163 227 A CA 1.825 53.779 52.037 -0.139 0.000 0.646 227 A CB -0.545 18.383 19.000 -0.119 0.000 0.806 227 A HN 0.385 nan 8.150 nan 0.000 0.448 228 S N -0.193 115.445 115.700 -0.104 0.000 2.556 228 S HA 0.169 4.642 4.470 0.005 0.000 0.216 228 S C 0.450 175.058 174.600 0.013 0.000 0.970 228 S CA -0.428 57.746 58.200 -0.045 0.000 0.912 228 S CB -0.095 63.067 63.200 -0.062 0.000 0.790 228 S HN 0.578 nan 8.310 nan 0.000 0.504 229 N N 0.000 118.738 118.700 0.063 0.000 1.763 229 N HA 0.000 4.743 4.740 0.005 0.000 0.220 229 N CA 0.000 53.176 53.050 0.211 0.000 0.885 229 N CB 0.000 38.672 38.487 0.309 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667