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 2oqj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 V N 2.220 122.146 119.914 0.020 0.000 2.486 2 V HA -0.032 4.089 4.120 0.001 0.000 0.290 2 V C -0.181 175.948 176.094 0.059 0.000 0.991 2 V CA 1.056 63.377 62.300 0.035 0.000 1.142 2 V CB -0.329 31.396 31.823 -0.162 0.000 0.926 2 V HN 0.402 nan 8.190 nan 0.000 0.472 3 Q N 4.179 124.057 119.800 0.129 0.000 2.348 3 Q HA 0.791 5.131 4.340 0.001 0.000 0.271 3 Q C -1.257 174.827 176.000 0.139 0.000 1.067 3 Q CA -0.790 55.077 55.803 0.106 0.000 0.839 3 Q CB 2.573 31.355 28.738 0.074 0.000 1.354 3 Q HN 0.567 nan 8.270 nan 0.000 0.447 4 L N 0.560 121.845 121.223 0.105 0.000 2.350 4 L HA 0.780 5.121 4.340 0.001 0.000 0.260 4 L C -1.349 175.564 176.870 0.072 0.000 1.015 4 L CA -0.878 54.007 54.840 0.076 0.000 0.821 4 L CB 2.371 44.462 42.059 0.053 0.000 1.370 4 L HN 0.379 nan 8.230 nan 0.000 0.416 5 V N 1.165 121.115 119.914 0.059 0.000 2.610 5 V HA 0.491 4.612 4.120 0.001 0.000 0.298 5 V C -1.030 175.122 176.094 0.096 0.000 1.067 5 V CA -0.296 62.053 62.300 0.082 0.000 0.894 5 V CB 1.879 33.746 31.823 0.075 0.000 1.015 5 V HN 0.794 nan 8.190 nan 0.000 0.432 6 E N 3.642 123.917 120.200 0.125 0.000 2.349 6 E HA 0.761 5.112 4.350 0.001 0.000 0.262 6 E C -0.207 176.466 176.600 0.121 0.000 1.088 6 E CA 0.016 56.519 56.400 0.173 0.000 0.899 6 E CB 1.536 31.387 29.700 0.251 0.000 1.044 6 E HN 0.942 nan 8.360 nan 0.000 0.420 7 S N -0.406 115.358 115.700 0.106 0.000 2.547 7 S HA 0.742 5.213 4.470 0.001 0.000 0.270 7 S C 0.372 174.978 174.600 0.011 0.000 1.150 7 S CA -0.285 57.943 58.200 0.047 0.000 0.850 7 S CB 1.748 64.966 63.200 0.031 0.000 1.118 7 S HN 0.824 nan 8.310 nan 0.000 0.461 8 G N 0.550 109.336 108.800 -0.024 0.000 2.901 8 G HA2 0.150 4.111 3.960 0.001 0.000 0.194 8 G HA3 0.150 4.111 3.960 0.001 0.000 0.194 8 G C 0.701 175.544 174.900 -0.094 0.000 1.020 8 G CA 0.124 45.183 45.100 -0.068 0.000 0.787 8 G HN 1.611 nan 8.290 nan 0.000 0.477 9 G N 0.421 109.172 108.800 -0.082 0.000 2.562 9 G HA2 0.584 4.545 3.960 0.001 0.000 0.233 9 G HA3 0.584 4.545 3.960 0.001 0.000 0.233 9 G C 0.611 175.467 174.900 -0.073 0.000 1.266 9 G CA 1.169 46.215 45.100 -0.090 0.000 0.852 9 G HN 1.633 nan 8.290 nan 0.000 0.581 10 G N -0.621 108.133 108.800 -0.077 0.000 2.341 10 G HA2 0.443 4.404 3.960 0.001 0.000 0.299 10 G HA3 0.443 4.404 3.960 0.001 0.000 0.299 10 G C -1.740 173.123 174.900 -0.063 0.000 1.274 10 G CA -0.978 44.084 45.100 -0.064 0.000 0.853 10 G HN 0.687 nan 8.290 nan 0.000 0.493 11 L N 0.654 121.838 121.223 -0.065 0.000 2.290 11 L HA 0.651 4.992 4.340 0.001 0.000 0.284 11 L C 0.057 176.878 176.870 -0.081 0.000 1.078 11 L CA -0.321 54.478 54.840 -0.068 0.000 0.815 11 L CB 1.381 43.395 42.059 -0.076 0.000 1.162 11 L HN 0.346 nan 8.230 nan 0.000 0.435 12 V N 3.565 123.437 119.914 -0.070 0.000 2.656 12 V HA 0.443 4.564 4.120 0.001 0.000 0.307 12 V C -0.070 175.992 176.094 -0.054 0.000 1.051 12 V CA -1.236 61.024 62.300 -0.067 0.000 0.893 12 V CB 1.931 33.716 31.823 -0.063 0.000 0.999 12 V HN 0.564 nan 8.190 nan 0.000 0.426 13 K N 2.474 122.839 120.400 -0.057 0.000 2.270 13 K HA 0.637 4.958 4.320 0.001 0.000 0.276 13 K C 0.402 177.020 176.600 0.030 0.000 1.023 13 K CA -0.091 56.181 56.287 -0.025 0.000 0.955 13 K CB 1.035 33.506 32.500 -0.049 0.000 0.975 13 K HN 0.920 nan 8.250 nan 0.000 0.471 14 A N 1.804 124.647 122.820 0.039 0.000 2.566 14 A HA 0.326 4.647 4.320 0.001 0.000 0.245 14 A C 1.310 178.931 177.584 0.061 0.000 1.056 14 A CA 1.014 53.079 52.037 0.047 0.000 0.757 14 A CB -0.891 18.136 19.000 0.045 0.000 0.979 14 A HN 0.936 nan 8.150 nan 0.000 0.508 15 G N 1.737 110.568 108.800 0.051 0.000 2.284 15 G HA2 -0.031 3.930 3.960 0.001 0.000 0.230 15 G HA3 -0.031 3.930 3.960 0.001 0.000 0.230 15 G C 1.107 176.034 174.900 0.044 0.000 1.021 15 G CA 0.455 45.584 45.100 0.049 0.000 0.619 15 G HN 1.981 nan 8.290 nan 0.000 0.510 16 G N 0.073 108.903 108.800 0.051 0.000 2.631 16 G HA2 0.550 4.511 3.960 0.001 0.000 0.271 16 G HA3 0.550 4.511 3.960 0.001 0.000 0.271 16 G C 0.230 175.126 174.900 -0.006 0.000 1.302 16 G CA 0.978 46.101 45.100 0.038 0.000 1.002 16 G HN 1.264 nan 8.290 nan 0.000 0.519 17 S N -1.441 114.241 115.700 -0.031 0.000 2.600 17 S HA 0.723 5.194 4.470 0.001 0.000 0.300 17 S C -1.086 173.441 174.600 -0.121 0.000 1.087 17 S CA -0.563 57.588 58.200 -0.082 0.000 0.965 17 S CB 1.975 65.128 63.200 -0.078 0.000 1.089 17 S HN 0.625 nan 8.310 nan 0.000 0.496 18 L N 1.250 122.356 121.223 -0.196 0.000 2.506 18 L HA 0.663 5.004 4.340 0.001 0.000 0.257 18 L C -2.106 174.588 176.870 -0.293 0.000 0.964 18 L CA -0.400 54.304 54.840 -0.226 0.000 0.836 18 L CB 1.648 43.556 42.059 -0.251 0.000 1.384 18 L HN 0.768 nan 8.230 nan 0.000 0.410 19 I N 4.709 125.135 120.570 -0.239 0.000 2.418 19 I HA 0.486 4.656 4.170 0.001 0.000 0.287 19 I C -0.839 175.150 176.117 -0.212 0.000 1.008 19 I CA -0.338 60.824 61.300 -0.231 0.000 1.104 19 I CB 1.614 39.526 38.000 -0.146 0.000 1.264 19 I HN 0.377 nan 8.210 nan 0.000 0.438 20 L N 5.115 126.162 121.223 -0.293 0.000 2.334 20 L HA 0.710 5.051 4.340 0.001 0.000 0.272 20 L C 0.216 177.060 176.870 -0.044 0.000 1.020 20 L CA -0.480 54.213 54.840 -0.245 0.000 0.812 20 L CB 1.885 43.630 42.059 -0.523 0.000 1.264 20 L HN 0.685 nan 8.230 nan 0.000 0.439 21 S N 0.313 116.052 115.700 0.065 0.000 2.634 21 S HA 0.672 5.142 4.470 0.001 0.000 0.296 21 S C -1.090 173.640 174.600 0.217 0.000 1.104 21 S CA -0.753 57.479 58.200 0.052 0.000 0.920 21 S CB 2.052 65.154 63.200 -0.163 0.000 1.111 21 S HN 0.758 nan 8.310 nan 0.000 0.493 22 c N 2.093 120.775 118.600 0.136 0.000 2.446 22 c HA 0.869 5.440 4.570 0.001 0.000 0.329 22 c C 0.346 174.507 174.090 0.118 0.000 1.166 22 c CA 0.313 56.695 56.329 0.088 0.000 1.341 22 c CB 0.001 42.419 42.510 -0.154 0.000 1.970 22 c HN 1.234 nan 8.230 nan 0.000 0.452 23 G N 4.146 113.027 108.800 0.134 0.000 2.420 23 G HA2 0.722 4.683 3.960 0.001 0.000 0.331 23 G HA3 0.722 4.683 3.960 0.001 0.000 0.331 23 G C -0.679 174.160 174.900 -0.102 0.000 1.168 23 G CA -0.124 45.007 45.100 0.052 0.000 0.936 23 G HN 1.682 nan 8.290 nan 0.000 0.479 24 V N -1.209 118.542 119.914 -0.272 0.000 2.960 24 V HA 0.925 5.045 4.120 0.001 0.000 0.315 24 V C -0.117 175.833 176.094 -0.241 0.000 1.087 24 V CA -0.880 61.261 62.300 -0.265 0.000 0.982 24 V CB 1.779 33.250 31.823 -0.586 0.000 1.039 24 V HN 0.663 nan 8.190 nan 0.000 0.437 25 S N 1.986 117.629 115.700 -0.096 0.000 2.542 25 S HA 0.591 5.062 4.470 0.001 0.000 0.293 25 S C 0.054 174.691 174.600 0.062 0.000 1.089 25 S CA -0.432 57.742 58.200 -0.044 0.000 0.961 25 S CB 1.179 64.382 63.200 0.006 0.000 1.062 25 S HN 1.049 nan 8.310 nan 0.000 0.483 26 N N 0.490 119.209 118.700 0.032 0.000 2.741 26 N HA -0.179 4.562 4.740 0.001 0.000 0.251 26 N C -0.627 175.024 175.510 0.235 0.000 1.112 26 N CA 1.773 54.883 53.050 0.101 0.000 0.750 26 N CB -1.592 36.954 38.487 0.100 0.000 1.119 26 N HN 0.641 nan 8.380 nan 0.000 0.561 27 F N -2.651 117.265 119.950 -0.056 0.000 2.926 27 F HA 0.701 5.229 4.527 0.001 0.000 0.321 27 F C -1.255 174.518 175.800 -0.046 0.000 1.168 27 F CA -1.292 56.684 58.000 -0.040 0.000 0.890 27 F CB 0.888 39.858 39.000 -0.049 0.000 1.357 27 F HN -0.299 nan 8.300 nan 0.000 0.468 28 R N 2.501 122.993 120.500 -0.012 0.000 2.387 28 R HA 0.451 4.792 4.340 0.001 0.000 0.314 28 R C 0.898 177.201 176.300 0.005 0.000 0.958 28 R CA -0.377 55.642 56.100 -0.134 0.000 0.846 28 R CB 1.301 31.593 30.300 -0.013 0.000 1.147 28 R HN 1.003 nan 8.270 nan 0.000 0.447 29 I N -0.305 120.149 120.570 -0.193 0.000 2.493 29 I HA -0.194 3.977 4.170 0.001 0.000 0.254 29 I C 1.688 177.875 176.117 0.116 0.000 1.160 29 I CA 1.393 62.703 61.300 0.018 0.000 1.445 29 I CB -0.271 37.659 38.000 -0.116 0.000 1.086 29 I HN 0.431 nan 8.210 nan 0.000 0.433 30 S N 2.081 117.806 115.700 0.042 0.000 2.440 30 S HA -0.125 4.346 4.470 0.001 0.000 0.240 30 S C 2.067 176.684 174.600 0.028 0.000 1.014 30 S CA 0.982 59.200 58.200 0.031 0.000 0.980 30 S CB -0.721 62.483 63.200 0.007 0.000 0.775 30 S HN 0.636 nan 8.310 nan 0.000 0.499 31 A N 1.073 123.920 122.820 0.044 0.000 2.123 31 A HA 0.187 4.508 4.320 0.001 0.000 0.214 31 A C 0.817 178.225 177.584 -0.294 0.000 1.152 31 A CA 0.161 52.120 52.037 -0.131 0.000 0.728 31 A CB -0.261 18.620 19.000 -0.199 0.000 0.814 31 A HN 0.700 nan 8.150 nan 0.000 0.464 32 H N -0.801 118.295 119.070 0.045 0.000 2.622 32 H HA 0.289 4.846 4.556 0.001 0.000 0.363 32 H C -0.671 174.653 175.328 -0.008 0.000 1.151 32 H CA -0.494 55.564 56.048 0.017 0.000 1.184 32 H CB 1.216 30.997 29.762 0.031 0.000 1.643 32 H HN 0.026 nan 8.280 nan 0.000 0.531 33 T N 4.034 118.639 114.554 0.085 0.000 2.870 33 T HA 0.138 4.488 4.350 0.001 0.000 0.300 33 T C 0.672 175.346 174.700 -0.043 0.000 0.989 33 T CA -0.327 61.791 62.100 0.031 0.000 1.139 33 T CB 0.092 68.980 68.868 0.034 0.000 0.920 33 T HN 0.204 nan 8.240 nan 0.000 0.537 34 M N 3.768 123.325 119.600 -0.072 0.000 2.472 34 M HA 0.440 4.921 4.480 0.001 0.000 0.331 34 M C 0.116 176.279 176.300 -0.229 0.000 1.170 34 M CA -0.717 54.464 55.300 -0.198 0.000 1.009 34 M CB 1.370 33.864 32.600 -0.178 0.000 1.672 34 M HN 0.490 nan 8.290 nan 0.000 0.453 35 N N 1.060 119.511 118.700 -0.415 0.000 2.240 35 N HA 0.463 5.204 4.740 0.001 0.000 0.302 35 N C -1.777 173.489 175.510 -0.406 0.000 1.106 35 N CA -0.379 52.499 53.050 -0.287 0.000 0.778 35 N CB 2.176 40.427 38.487 -0.393 0.000 1.431 35 N HN 0.561 nan 8.380 nan 0.000 0.479 36 W N 0.906 122.145 121.300 -0.102 0.000 2.478 36 W HA 0.570 5.230 4.660 0.001 0.000 0.318 36 W C -0.317 176.202 176.519 0.001 0.000 1.062 36 W CA -0.530 56.804 57.345 -0.018 0.000 1.210 36 W CB 1.350 30.839 29.460 0.049 0.000 1.325 36 W HN -0.016 nan 8.180 nan 0.000 0.496 37 V N 4.201 124.353 119.914 0.396 0.000 2.789 37 V HA 0.608 4.729 4.120 0.001 0.000 0.311 37 V C -0.328 176.022 176.094 0.427 0.000 1.073 37 V CA -1.403 61.142 62.300 0.408 0.000 0.921 37 V CB 1.954 34.095 31.823 0.530 0.000 1.009 37 V HN 0.571 nan 8.190 nan 0.000 0.426 38 R N 2.929 123.548 120.500 0.198 0.000 2.740 38 R HA 0.771 5.111 4.340 0.001 0.000 0.282 38 R C -0.811 175.559 176.300 0.116 0.000 0.969 38 R CA -0.973 55.085 56.100 -0.070 0.000 0.918 38 R CB 2.383 32.257 30.300 -0.710 0.000 1.175 38 R HN 0.647 nan 8.270 nan 0.000 0.464 39 R N 2.730 123.320 120.500 0.149 0.000 2.246 39 R HA 0.238 4.579 4.340 0.001 0.000 0.332 39 R C -0.169 176.161 176.300 0.052 0.000 0.974 39 R CA -0.643 55.553 56.100 0.160 0.000 0.837 39 R CB 1.314 31.782 30.300 0.281 0.000 1.145 39 R HN 0.643 nan 8.270 nan 0.000 0.467 40 V N 3.112 123.049 119.914 0.038 0.000 2.732 40 V HA 0.331 4.452 4.120 0.001 0.000 0.297 40 V C -1.821 174.296 176.094 0.037 0.000 1.060 40 V CA -1.633 60.684 62.300 0.027 0.000 1.038 40 V CB 1.222 33.062 31.823 0.027 0.000 1.003 40 V HN 0.684 nan 8.190 nan 0.000 0.481 41 P HA -0.132 nan 4.420 nan 0.000 0.218 41 P C 1.688 179.006 177.300 0.030 0.000 1.150 41 P CA 2.116 65.236 63.100 0.033 0.000 0.841 41 P CB -0.113 31.606 31.700 0.031 0.000 0.784 42 G N -1.582 107.236 108.800 0.029 0.000 2.469 42 G HA2 -0.043 3.917 3.960 0.001 0.000 0.220 42 G HA3 -0.043 3.917 3.960 0.001 0.000 0.220 42 G C 1.297 176.211 174.900 0.024 0.000 1.136 42 G CA 1.378 46.493 45.100 0.025 0.000 0.759 42 G HN 0.488 nan 8.290 nan 0.000 0.562 43 G N -1.693 107.125 108.800 0.029 0.000 3.134 43 G HA2 0.118 4.078 3.960 0.001 0.000 0.195 43 G HA3 0.118 4.078 3.960 0.001 0.000 0.195 43 G C 0.808 175.726 174.900 0.029 0.000 1.054 43 G CA 0.212 45.328 45.100 0.027 0.000 0.828 43 G HN 1.049 nan 8.290 nan 0.000 0.462 44 G N 0.098 108.917 108.800 0.032 0.000 2.651 44 G HA2 0.570 4.531 3.960 0.001 0.000 0.260 44 G HA3 0.570 4.531 3.960 0.001 0.000 0.260 44 G C -0.103 174.833 174.900 0.060 0.000 1.216 44 G CA -0.342 44.780 45.100 0.036 0.000 0.913 44 G HN 0.652 nan 8.290 nan 0.000 0.535 45 L N -0.218 121.049 121.223 0.073 0.000 2.325 45 L HA 0.484 4.824 4.340 0.001 0.000 0.278 45 L C -0.012 176.948 176.870 0.149 0.000 1.023 45 L CA -0.496 54.420 54.840 0.128 0.000 0.811 45 L CB 1.972 44.117 42.059 0.144 0.000 1.249 45 L HN 0.490 nan 8.230 nan 0.000 0.431 46 E N 1.278 121.582 120.200 0.174 0.000 2.210 46 E HA 0.159 4.510 4.350 0.001 0.000 0.266 46 E C -1.587 175.183 176.600 0.283 0.000 0.883 46 E CA -0.720 55.796 56.400 0.193 0.000 0.761 46 E CB 2.184 31.953 29.700 0.115 0.000 1.156 46 E HN 0.422 nan 8.360 nan 0.000 0.412 47 W N 4.593 125.991 121.300 0.163 0.000 2.303 47 W HA 0.156 4.817 4.660 0.001 0.000 0.318 47 W C -0.200 176.438 176.519 0.198 0.000 1.362 47 W CA -0.024 57.448 57.345 0.212 0.000 1.234 47 W CB 0.613 30.189 29.460 0.194 0.000 1.248 47 W HN 0.340 nan 8.180 nan 0.000 0.546 48 V N 5.115 124.714 119.914 -0.525 0.000 2.521 48 V HA 0.439 4.560 4.120 0.001 0.000 0.239 48 V C 0.862 176.443 176.094 -0.855 0.000 1.053 48 V CA 1.055 63.102 62.300 -0.420 0.000 1.073 48 V CB -0.758 31.096 31.823 0.050 0.000 0.746 48 V HN 0.718 nan 8.190 nan 0.000 0.476 49 A N -0.275 121.927 122.820 -1.030 0.000 2.601 49 A HA 0.781 5.102 4.320 0.001 0.000 0.291 49 A C -0.771 176.642 177.584 -0.285 0.000 1.075 49 A CA 0.240 51.851 52.037 -0.711 0.000 0.671 49 A CB 1.702 20.640 19.000 -0.102 0.000 1.277 49 A HN 0.573 nan 8.150 nan 0.000 0.417 50 S N -0.042 115.643 115.700 -0.024 0.000 2.550 50 S HA 0.837 5.308 4.470 0.001 0.000 0.270 50 S C -0.811 173.775 174.600 -0.023 0.000 1.145 50 S CA -0.402 57.883 58.200 0.142 0.000 0.852 50 S CB 1.291 64.750 63.200 0.432 0.000 1.119 50 S HN 1.791 nan 8.310 nan 0.000 0.465 51 I N 1.114 121.689 120.570 0.008 0.000 3.322 51 I HA 0.660 4.830 4.170 0.001 0.000 0.313 51 I C -0.452 175.687 176.117 0.036 0.000 1.129 51 I CA -0.800 60.497 61.300 -0.004 0.000 0.963 51 I CB 2.326 40.342 38.000 0.027 0.000 1.273 51 I HN 1.019 nan 8.210 nan 0.000 0.473 52 T N 0.500 115.087 114.554 0.055 0.000 2.817 52 T HA 0.280 4.630 4.350 0.001 0.000 0.293 52 T C 0.489 175.216 174.700 0.046 0.000 0.964 52 T CA 0.311 62.436 62.100 0.041 0.000 1.085 52 T CB 0.943 69.825 68.868 0.022 0.000 0.921 52 T HN 1.252 nan 8.240 nan 0.000 0.502 53 S N 1.963 117.688 115.700 0.043 0.000 3.521 53 S HA -0.283 4.188 4.470 0.001 0.000 0.362 53 S C 0.809 175.442 174.600 0.056 0.000 1.044 53 S CA 0.589 58.816 58.200 0.045 0.000 1.091 53 S CB -2.894 60.328 63.200 0.037 0.000 0.908 53 S HN 2.074 nan 8.310 nan 0.000 0.473 54 S N -2.178 113.560 115.700 0.063 0.000 3.521 54 S HA -0.256 4.215 4.470 0.001 0.000 0.328 54 S C 1.234 175.884 174.600 0.083 0.000 1.165 54 S CA 1.271 59.512 58.200 0.069 0.000 0.941 54 S CB -2.569 60.672 63.200 0.068 0.000 0.951 54 S HN 0.974 nan 8.310 nan 0.000 0.539 55 T N -0.297 114.315 114.554 0.097 0.000 2.720 55 T HA -0.081 4.270 4.350 0.001 0.000 0.268 55 T C 0.364 175.187 174.700 0.206 0.000 1.037 55 T CA 1.866 64.040 62.100 0.124 0.000 1.144 55 T CB -0.083 68.851 68.868 0.109 0.000 0.864 55 T HN 0.651 nan 8.240 nan 0.000 0.444 56 Y N 1.206 121.533 120.300 0.044 0.000 2.361 56 Y HA 0.506 5.057 4.550 0.001 0.000 0.328 56 Y C -1.015 174.910 175.900 0.040 0.000 1.044 56 Y CA -1.559 56.570 58.100 0.048 0.000 1.085 56 Y CB 1.045 39.531 38.460 0.045 0.000 1.194 56 Y HN -0.145 nan 8.280 nan 0.000 0.438 57 R N 3.811 124.003 120.500 -0.513 0.000 2.407 57 R HA 0.436 4.777 4.340 0.001 0.000 0.303 57 R C -1.440 174.272 176.300 -0.978 0.000 0.981 57 R CA -0.779 54.984 56.100 -0.561 0.000 0.905 57 R CB 1.209 31.350 30.300 -0.265 0.000 1.099 57 R HN 0.593 nan 8.270 nan 0.000 0.459 58 D N 1.230 121.169 120.400 -0.770 0.000 2.575 58 D HA 0.379 5.020 4.640 0.001 0.000 0.236 58 D C -1.484 174.554 176.300 -0.438 0.000 1.075 58 D CA -0.448 53.301 54.000 -0.419 0.000 0.860 58 D CB 1.098 41.958 40.800 0.100 0.000 1.475 58 D HN 0.264 nan 8.370 nan 0.000 0.474 59 Y N 0.009 120.415 120.300 0.175 0.000 2.553 59 Y HA 0.637 5.187 4.550 0.001 0.000 0.347 59 Y C 0.272 176.238 175.900 0.109 0.000 1.019 59 Y CA -1.312 56.777 58.100 -0.019 0.000 1.032 59 Y CB 1.868 40.310 38.460 -0.030 0.000 1.284 59 Y HN 0.395 nan 8.280 nan 0.000 0.466 60 A N 1.265 124.145 122.820 0.100 0.000 2.388 60 A HA 0.192 4.512 4.320 0.001 0.000 0.257 60 A C 0.901 178.547 177.584 0.103 0.000 1.095 60 A CA -0.303 51.853 52.037 0.198 0.000 0.791 60 A CB 0.140 19.206 19.000 0.109 0.000 1.029 60 A HN 0.924 nan 8.150 nan 0.000 0.489 61 D N 2.136 122.608 120.400 0.121 0.000 2.170 61 D HA -0.245 4.396 4.640 0.001 0.000 0.193 61 D C 2.075 178.369 176.300 -0.010 0.000 1.004 61 D CA 2.156 56.193 54.000 0.061 0.000 0.860 61 D CB -0.140 40.700 40.800 0.066 0.000 0.931 61 D HN 0.698 nan 8.370 nan 0.000 0.448 62 A N 0.223 123.023 122.820 -0.034 0.000 2.067 62 A HA -0.079 4.242 4.320 0.001 0.000 0.219 62 A C 2.206 179.665 177.584 -0.209 0.000 1.158 62 A CA 1.666 53.649 52.037 -0.089 0.000 0.661 62 A CB -0.083 18.876 19.000 -0.069 0.000 0.801 62 A HN 0.274 nan 8.150 nan 0.000 0.452 63 V N -3.904 115.829 119.914 -0.302 0.000 3.477 63 V HA 0.307 4.428 4.120 0.001 0.000 0.297 63 V C 0.516 176.376 176.094 -0.391 0.000 1.433 63 V CA 0.012 61.949 62.300 -0.606 0.000 1.052 63 V CB -0.636 30.471 31.823 -1.194 0.000 0.895 63 V HN 0.299 nan 8.190 nan 0.000 0.438 64 K N 1.535 121.813 120.400 -0.204 0.000 2.447 64 K HA 0.412 4.733 4.320 0.001 0.000 0.281 64 K C 1.290 177.791 176.600 -0.165 0.000 1.031 64 K CA 1.261 57.447 56.287 -0.168 0.000 1.019 64 K CB 0.150 32.635 32.500 -0.025 0.000 0.918 64 K HN 0.819 nan 8.250 nan 0.000 0.476 65 G N 3.836 112.508 108.800 -0.214 0.000 2.194 65 G HA2 -0.260 3.700 3.960 0.001 0.000 0.236 65 G HA3 -0.260 3.700 3.960 0.001 0.000 0.236 65 G C 0.792 175.633 174.900 -0.098 0.000 0.987 65 G CA 0.311 45.332 45.100 -0.132 0.000 0.635 65 G HN 0.706 nan 8.290 nan 0.000 0.520 66 R N -1.504 118.943 120.500 -0.088 0.000 2.383 66 R HA 0.370 4.711 4.340 0.001 0.000 0.205 66 R C 0.038 176.488 176.300 0.249 0.000 0.875 66 R CA 0.069 56.208 56.100 0.064 0.000 1.039 66 R CB 0.483 30.838 30.300 0.092 0.000 1.267 66 R HN 0.234 nan 8.270 nan 0.000 0.635 67 F N 1.085 120.882 119.950 -0.254 0.000 2.425 67 F HA 0.427 4.955 4.527 0.002 0.000 0.331 67 F C 0.290 175.899 175.800 -0.318 0.000 1.085 67 F CA -0.858 57.003 58.000 -0.232 0.000 1.028 67 F CB 1.923 40.838 39.000 -0.141 0.000 1.177 67 F HN -0.299 nan 8.300 nan 0.000 0.487 68 T N 2.157 116.725 114.554 0.023 0.000 2.881 68 T HA 0.476 4.826 4.350 0.001 0.000 0.290 68 T C -1.225 173.606 174.700 0.218 0.000 1.000 68 T CA -0.595 61.577 62.100 0.120 0.000 0.978 68 T CB 1.979 70.865 68.868 0.030 0.000 0.997 68 T HN 0.422 nan 8.240 nan 0.000 0.443 69 V N 3.079 123.219 119.914 0.377 0.000 2.417 69 V HA 0.754 4.875 4.120 0.001 0.000 0.291 69 V C -0.612 175.616 176.094 0.223 0.000 1.024 69 V CA -0.072 62.390 62.300 0.270 0.000 0.861 69 V CB 1.575 33.552 31.823 0.256 0.000 0.985 69 V HN 0.968 nan 8.190 nan 0.000 0.436 70 S N 6.540 122.395 115.700 0.257 0.000 2.566 70 S HA 0.754 5.225 4.470 0.001 0.000 0.298 70 S C -0.692 174.087 174.600 0.299 0.000 1.083 70 S CA -0.858 57.487 58.200 0.242 0.000 0.978 70 S CB 1.784 65.110 63.200 0.210 0.000 1.073 70 S HN 0.975 nan 8.310 nan 0.000 0.491 71 R N 0.564 121.201 120.500 0.227 0.000 2.854 71 R HA 0.707 5.047 4.340 0.001 0.000 0.271 71 R C -1.976 174.451 176.300 0.213 0.000 0.994 71 R CA -0.777 55.442 56.100 0.198 0.000 0.945 71 R CB 1.329 31.694 30.300 0.109 0.000 1.194 71 R HN 0.469 nan 8.270 nan 0.000 0.476 72 D N 1.043 121.565 120.400 0.203 0.000 2.421 72 D HA 0.168 4.809 4.640 0.001 0.000 0.254 72 D C -0.459 175.890 176.300 0.082 0.000 1.238 72 D CA -0.453 53.663 54.000 0.192 0.000 0.919 72 D CB 1.441 42.450 40.800 0.348 0.000 1.152 72 D HN 0.534 nan 8.370 nan 0.000 0.552 73 D N 2.711 123.140 120.400 0.048 0.000 2.183 73 D HA -0.039 4.602 4.640 0.001 0.000 0.203 73 D C 1.948 178.231 176.300 -0.029 0.000 0.969 73 D CA 0.527 54.526 54.000 -0.001 0.000 0.842 73 D CB 0.646 41.453 40.800 0.011 0.000 0.957 73 D HN 0.479 nan 8.370 nan 0.000 0.484 74 L N 0.117 121.340 121.223 -0.000 0.000 2.240 74 L HA -0.059 4.282 4.340 0.001 0.000 0.211 74 L C 1.756 178.601 176.870 -0.041 0.000 1.106 74 L CA 0.836 55.669 54.840 -0.012 0.000 0.793 74 L CB 0.166 42.235 42.059 0.017 0.000 0.927 74 L HN -0.149 nan 8.230 nan 0.000 0.446 75 E N -0.537 119.638 120.200 -0.043 0.000 2.562 75 E HA 0.034 4.384 4.350 0.001 0.000 0.214 75 E C -0.761 175.551 176.600 -0.479 0.000 0.979 75 E CA -0.130 56.196 56.400 -0.124 0.000 1.002 75 E CB 0.361 30.141 29.700 0.134 0.000 1.048 75 E HN 0.187 nan 8.360 nan 0.000 0.488 76 D N -0.250 119.933 120.400 -0.362 0.000 2.828 76 D HA -0.218 4.422 4.640 0.001 0.000 0.241 76 D C -1.123 174.778 176.300 -0.665 0.000 1.142 76 D CA 0.611 54.329 54.000 -0.470 0.000 0.755 76 D CB -1.101 39.388 40.800 -0.518 0.000 1.014 76 D HN 0.113 nan 8.370 nan 0.000 0.420 77 F N -0.477 119.387 119.950 -0.143 0.000 2.563 77 F HA 0.666 5.194 4.527 0.001 0.000 0.316 77 F C 0.319 175.962 175.800 -0.262 0.000 1.076 77 F CA -1.063 56.787 58.000 -0.249 0.000 0.921 77 F CB 1.648 40.460 39.000 -0.313 0.000 1.209 77 F HN -0.171 nan 8.300 nan 0.000 0.462 78 V N 2.672 122.529 119.914 -0.095 0.000 2.604 78 V HA 0.477 4.598 4.120 0.001 0.000 0.305 78 V C -1.226 174.842 176.094 -0.044 0.000 1.043 78 V CA -1.121 61.170 62.300 -0.016 0.000 0.888 78 V CB 1.769 33.568 31.823 -0.040 0.000 0.995 78 V HN 0.557 nan 8.190 nan 0.000 0.429 79 Y N 3.680 124.178 120.300 0.331 0.000 2.468 79 Y HA 0.766 5.317 4.550 0.001 0.000 0.342 79 Y C -0.391 175.585 175.900 0.127 0.000 1.021 79 Y CA -1.001 57.225 58.100 0.210 0.000 1.079 79 Y CB 2.020 40.520 38.460 0.067 0.000 1.226 79 Y HN 0.485 nan 8.280 nan 0.000 0.460 80 L N 3.303 124.475 121.223 -0.086 0.000 2.415 80 L HA 0.442 4.783 4.340 0.001 0.000 0.268 80 L C -0.893 175.710 176.870 -0.444 0.000 0.984 80 L CA -0.470 54.079 54.840 -0.484 0.000 0.853 80 L CB 1.197 42.417 42.059 -1.398 0.000 1.215 80 L HN 0.662 nan 8.230 nan 0.000 0.419 81 Q N 4.642 124.258 119.800 -0.306 0.000 2.312 81 Q HA 0.735 5.076 4.340 0.001 0.000 0.236 81 Q C -1.038 174.632 176.000 -0.551 0.000 0.965 81 Q CA -0.287 55.320 55.803 -0.327 0.000 0.894 81 Q CB 1.806 30.435 28.738 -0.182 0.000 1.225 81 Q HN 0.600 nan 8.270 nan 0.000 0.478 82 M N 1.155 120.792 119.600 0.062 0.000 2.346 82 M HA 0.329 4.810 4.480 0.001 0.000 0.287 82 M C -1.275 175.068 176.300 0.073 0.000 1.100 82 M CA -0.365 54.987 55.300 0.086 0.000 0.950 82 M CB 2.344 34.967 32.600 0.039 0.000 1.815 82 M HN 0.480 nan 8.290 nan 0.000 0.497 83 R N 0.555 121.107 120.500 0.087 0.000 2.674 83 R HA 0.582 4.923 4.340 0.001 0.000 0.266 83 R C 0.985 177.324 176.300 0.065 0.000 1.016 83 R CA -0.723 55.415 56.100 0.062 0.000 1.062 83 R CB 1.576 31.905 30.300 0.048 0.000 1.142 83 R HN 0.523 nan 8.270 nan 0.000 0.517 84 V N 1.591 121.535 119.914 0.050 0.000 2.392 84 V HA -0.254 3.867 4.120 0.001 0.000 0.249 84 V C 2.035 178.163 176.094 0.057 0.000 1.059 84 V CA 2.057 64.385 62.300 0.047 0.000 1.051 84 V CB -0.661 31.183 31.823 0.036 0.000 0.658 84 V HN 0.837 nan 8.190 nan 0.000 0.455 85 E N -0.132 120.101 120.200 0.055 0.000 2.516 85 E HA -0.178 4.173 4.350 0.001 0.000 0.199 85 E C 0.775 177.428 176.600 0.088 0.000 1.069 85 E CA 0.829 57.264 56.400 0.057 0.000 0.876 85 E CB -0.348 29.375 29.700 0.039 0.000 0.843 85 E HN 0.569 nan 8.360 nan 0.000 0.530 86 D N 1.563 122.040 120.400 0.129 0.000 2.349 86 D HA -0.008 4.632 4.640 0.001 0.000 0.224 86 D C -0.064 176.397 176.300 0.268 0.000 1.029 86 D CA 0.387 54.530 54.000 0.238 0.000 0.879 86 D CB 0.041 41.020 40.800 0.297 0.000 0.906 86 D HN 0.045 nan 8.370 nan 0.000 0.528 87 T N 1.610 116.261 114.554 0.161 0.000 2.793 87 T HA 0.402 4.753 4.350 0.001 0.000 0.289 87 T C 0.231 175.010 174.700 0.131 0.000 0.956 87 T CA 0.072 62.256 62.100 0.140 0.000 1.177 87 T CB 0.556 69.472 68.868 0.080 0.000 0.897 87 T HN 0.141 nan 8.240 nan 0.000 0.533 88 A N 3.861 126.785 122.820 0.172 0.000 2.567 88 A HA 0.601 4.921 4.320 0.001 0.000 0.291 88 A C -1.083 176.550 177.584 0.082 0.000 1.048 88 A CA -0.976 51.089 52.037 0.046 0.000 0.661 88 A CB 0.814 19.718 19.000 -0.161 0.000 1.288 88 A HN 0.714 nan 8.150 nan 0.000 0.424 89 I N 1.348 121.904 120.570 -0.024 0.000 2.416 89 I HA 0.292 4.463 4.170 0.001 0.000 0.288 89 I C -1.011 174.951 176.117 -0.258 0.000 1.051 89 I CA -0.034 61.208 61.300 -0.097 0.000 1.375 89 I CB 0.377 38.274 38.000 -0.171 0.000 1.407 89 I HN 0.531 nan 8.210 nan 0.000 0.516 90 Y N 6.076 126.247 120.300 -0.215 0.000 2.330 90 Y HA 0.463 5.013 4.550 0.001 0.000 0.336 90 Y C -0.520 175.333 175.900 -0.078 0.000 1.036 90 Y CA -0.407 57.673 58.100 -0.035 0.000 1.125 90 Y CB 0.946 39.445 38.460 0.065 0.000 1.194 90 Y HN 0.321 nan 8.280 nan 0.000 0.469 91 Y N 1.339 121.930 120.300 0.486 0.000 2.446 91 Y HA 0.557 5.108 4.550 0.001 0.000 0.345 91 Y C -0.033 175.965 175.900 0.163 0.000 0.984 91 Y CA -1.629 56.692 58.100 0.368 0.000 1.058 91 Y CB 1.177 39.903 38.460 0.443 0.000 1.220 91 Y HN 0.658 nan 8.280 nan 0.000 0.455 92 c N 0.672 119.202 118.600 -0.117 0.000 2.358 92 c HA 1.003 5.574 4.570 0.001 0.000 0.342 92 c C 0.094 173.891 174.090 -0.489 0.000 1.234 92 c CA -0.727 55.173 56.329 -0.715 0.000 1.969 92 c CB -0.043 41.702 42.510 -1.275 0.000 2.346 92 c HN 1.010 nan 8.230 nan 0.000 0.525 93 A N 3.189 125.589 122.820 -0.701 0.000 2.475 93 A HA 0.900 5.221 4.320 0.001 0.000 0.301 93 A C -0.362 176.745 177.584 -0.794 0.000 1.059 93 A CA -0.903 50.607 52.037 -0.877 0.000 0.710 93 A CB 1.093 19.141 19.000 -1.587 0.000 1.288 93 A HN 1.099 nan 8.150 nan 0.000 0.408 94 R N 1.010 121.133 120.500 -0.627 0.000 2.486 94 R HA 0.599 4.940 4.340 0.001 0.000 0.286 94 R C -0.397 175.621 176.300 -0.470 0.000 0.999 94 R CA -0.645 55.158 56.100 -0.496 0.000 0.993 94 R CB 1.108 31.119 30.300 -0.481 0.000 1.084 94 R HN 0.539 nan 8.270 nan 0.000 0.487 95 K N 1.781 122.008 120.400 -0.289 0.000 2.284 95 K HA 0.382 4.703 4.320 0.001 0.000 0.287 95 K C -0.927 175.743 176.600 0.117 0.000 1.081 95 K CA -0.125 56.138 56.287 -0.040 0.000 0.910 95 K CB 0.807 33.319 32.500 0.019 0.000 1.088 95 K HN 0.888 nan 8.250 nan 0.000 0.478 96 G N 1.145 110.005 108.800 0.101 0.000 2.430 96 G HA2 0.445 4.405 3.960 0.001 0.000 0.300 96 G HA3 0.445 4.405 3.960 0.001 0.000 0.300 96 G C -1.504 173.432 174.900 0.061 0.000 1.330 96 G CA -0.393 44.784 45.100 0.127 0.000 0.813 96 G HN 0.674 nan 8.290 nan 0.000 0.487 97 S N -1.687 114.042 115.700 0.048 0.000 2.655 97 S HA 0.469 4.939 4.470 0.001 0.000 0.266 97 S C 0.039 174.646 174.600 0.011 0.000 1.149 97 S CA 0.338 58.552 58.200 0.023 0.000 0.818 97 S CB 1.143 64.361 63.200 0.029 0.000 1.130 97 S HN 0.417 nan 8.310 nan 0.000 0.476 98 D N 1.069 121.472 120.400 0.004 0.000 2.154 98 D HA -0.166 4.475 4.640 0.001 0.000 0.190 98 D C 1.568 177.870 176.300 0.005 0.000 1.003 98 D CA 2.217 56.218 54.000 0.001 0.000 0.849 98 D CB -0.195 40.605 40.800 0.001 0.000 0.942 98 D HN 0.661 nan 8.370 nan 0.000 0.446 99 R N -0.968 119.535 120.500 0.006 0.000 2.509 99 R HA 0.083 4.424 4.340 0.001 0.000 0.297 99 R C -0.243 176.060 176.300 0.004 0.000 0.951 99 R CA -0.283 55.819 56.100 0.004 0.000 1.103 99 R CB 0.160 30.460 30.300 0.001 0.000 1.283 99 R HN -0.173 nan 8.270 nan 0.000 0.534 100 F N 3.228 123.210 119.950 0.054 0.000 2.552 100 F HA 0.052 4.580 4.527 0.002 0.000 0.342 100 F C 0.967 176.854 175.800 0.145 0.000 1.257 100 F CA -0.889 57.098 58.000 -0.021 0.000 1.058 100 F CB 0.164 39.075 39.000 -0.148 0.000 1.288 100 F HN 0.219 nan 8.300 nan 0.000 0.627 101 D N 1.079 121.590 120.400 0.185 0.000 2.333 101 D HA 0.101 4.742 4.640 0.001 0.000 0.208 101 D C 0.346 176.737 176.300 0.151 0.000 0.984 101 D CA 0.325 54.417 54.000 0.153 0.000 0.873 101 D CB 0.337 41.162 40.800 0.041 0.000 0.935 101 D HN 0.291 nan 8.370 nan 0.000 0.521 102 A N 0.043 122.890 122.820 0.044 0.000 2.385 102 A HA 0.528 4.849 4.320 0.001 0.000 0.290 102 A C -1.821 175.752 177.584 -0.018 0.000 1.094 102 A CA -0.862 51.184 52.037 0.014 0.000 0.729 102 A CB 0.747 19.611 19.000 -0.226 0.000 1.194 102 A HN 0.102 nan 8.150 nan 0.000 0.442 103 W N 1.497 122.765 121.300 -0.053 0.000 2.689 103 W HA 0.626 5.287 4.660 0.001 0.000 0.340 103 W C 0.728 177.264 176.519 0.029 0.000 1.060 103 W CA -0.236 57.097 57.345 -0.021 0.000 1.218 103 W CB 1.795 31.225 29.460 -0.050 0.000 1.410 103 W HN 0.965 nan 8.180 nan 0.000 0.528 104 G N 1.969 110.943 108.800 0.290 0.000 2.599 104 G HA2 0.327 4.288 3.960 0.001 0.000 0.264 104 G HA3 0.327 4.288 3.960 0.001 0.000 0.264 104 G C -1.579 173.549 174.900 0.380 0.000 1.200 104 G CA -0.939 44.316 45.100 0.259 0.000 0.896 104 G HN 0.321 nan 8.290 nan 0.000 0.536 105 P HA 0.126 nan 4.420 nan 0.000 0.225 105 P C 0.781 178.278 177.300 0.327 0.000 1.156 105 P CA 1.281 64.544 63.100 0.272 0.000 0.787 105 P CB 0.252 32.049 31.700 0.161 0.000 0.802 106 G N -1.269 107.668 108.800 0.229 0.000 2.770 106 G HA2 0.018 3.979 3.960 0.001 0.000 0.686 106 G HA3 0.018 3.979 3.960 0.001 0.000 0.686 106 G C -1.108 173.771 174.900 -0.034 0.000 1.180 106 G CA -0.519 44.513 45.100 -0.113 0.000 0.767 106 G HN 0.276 nan 8.290 nan 0.000 0.646 107 T N 0.446 114.982 114.554 -0.030 0.000 2.841 107 T HA 0.598 4.949 4.350 0.001 0.000 0.283 107 T C 0.189 174.906 174.700 0.027 0.000 1.000 107 T CA -0.325 61.789 62.100 0.023 0.000 0.977 107 T CB 1.437 70.339 68.868 0.056 0.000 0.979 107 T HN 1.183 nan 8.240 nan 0.000 0.446 108 V N 6.062 125.987 119.914 0.019 0.000 2.408 108 V HA 0.364 4.485 4.120 0.001 0.000 0.267 108 V C 0.074 176.187 176.094 0.033 0.000 1.047 108 V CA -0.381 61.941 62.300 0.036 0.000 0.937 108 V CB 1.125 32.960 31.823 0.020 0.000 0.999 108 V HN 0.712 nan 8.190 nan 0.000 0.472 109 V N 5.034 125.003 119.914 0.092 0.000 2.417 109 V HA 0.599 4.720 4.120 0.001 0.000 0.291 109 V C 0.187 176.324 176.094 0.071 0.000 1.024 109 V CA -0.396 61.924 62.300 0.033 0.000 0.861 109 V CB 2.103 33.890 31.823 -0.061 0.000 0.985 109 V HN 0.995 nan 8.190 nan 0.000 0.436 110 T N 1.592 116.159 114.554 0.020 0.000 2.906 110 T HA 0.584 4.935 4.350 0.001 0.000 0.302 110 T C -0.793 173.911 174.700 0.006 0.000 1.002 110 T CA -0.606 61.509 62.100 0.025 0.000 0.988 110 T CB 1.182 70.056 68.868 0.011 0.000 0.972 110 T HN 0.209 nan 8.240 nan 0.000 0.447 111 V N 3.190 123.119 119.914 0.024 0.000 2.364 111 V HA 0.478 4.599 4.120 0.001 0.000 0.272 111 V C 0.793 176.893 176.094 0.011 0.000 1.036 111 V CA -0.535 61.774 62.300 0.015 0.000 0.880 111 V CB 1.267 33.111 31.823 0.036 0.000 0.991 111 V HN 1.042 nan 8.190 nan 0.000 0.460 112 S N 7.646 123.342 115.700 -0.007 0.000 2.528 112 S HA 0.300 4.771 4.470 0.001 0.000 0.277 112 S C -0.757 173.847 174.600 0.007 0.000 1.297 112 S CA -1.186 57.008 58.200 -0.009 0.000 1.052 112 S CB 1.202 64.381 63.200 -0.035 0.000 0.917 112 S HN 0.653 nan 8.310 nan 0.000 0.492 113 P HA -0.022 nan 4.420 nan 0.000 0.216 113 P C 0.186 177.504 177.300 0.031 0.000 1.153 113 P CA 0.720 63.834 63.100 0.024 0.000 0.848 113 P CB -0.234 31.479 31.700 0.022 0.000 0.787 114 A N 0.888 123.725 122.820 0.028 0.000 2.444 114 A HA 0.233 4.553 4.320 0.001 0.000 0.287 114 A C 1.363 178.987 177.584 0.066 0.000 1.195 114 A CA 0.169 52.234 52.037 0.046 0.000 0.858 114 A CB -0.540 18.484 19.000 0.039 0.000 1.117 114 A HN 0.285 nan 8.150 nan 0.000 0.521 115 S N 1.449 117.207 115.700 0.098 0.000 2.575 115 S HA 0.257 4.728 4.470 0.001 0.000 0.215 115 S C 0.566 175.319 174.600 0.256 0.000 0.966 115 S CA 0.452 58.744 58.200 0.153 0.000 0.911 115 S CB -0.169 63.100 63.200 0.116 0.000 0.780 115 S HN 1.089 nan 8.310 nan 0.000 0.514 116 T N 0.539 115.231 114.554 0.231 0.000 3.012 116 T HA 0.526 4.877 4.350 0.001 0.000 0.330 116 T C -2.157 172.696 174.700 0.256 0.000 1.321 116 T CA -0.691 61.575 62.100 0.276 0.000 1.067 116 T CB 1.904 70.871 68.868 0.165 0.000 1.235 116 T HN 0.317 nan 8.240 nan 0.000 0.479 117 K N 2.568 123.169 120.400 0.335 0.000 2.553 117 K HA 0.647 4.968 4.320 0.001 0.000 0.250 117 K C 0.100 176.864 176.600 0.273 0.000 0.953 117 K CA -0.703 55.734 56.287 0.250 0.000 0.800 117 K CB 1.534 34.151 32.500 0.195 0.000 1.243 117 K HN 0.832 nan 8.250 nan 0.000 0.435 118 G N 3.490 112.408 108.800 0.197 0.000 2.539 118 G HA2 0.429 4.389 3.960 0.001 0.000 0.258 118 G HA3 0.429 4.389 3.960 0.001 0.000 0.258 118 G C -2.522 172.408 174.900 0.050 0.000 1.202 118 G CA -1.034 44.151 45.100 0.142 0.000 0.851 118 G HN 0.442 nan 8.290 nan 0.000 0.556 119 P HA 0.390 nan 4.420 nan 0.000 0.283 119 P C -0.621 176.620 177.300 -0.098 0.000 1.271 119 P CA -0.639 62.440 63.100 -0.035 0.000 0.841 119 P CB 1.826 33.434 31.700 -0.154 0.000 1.122 120 S N -0.150 115.469 115.700 -0.135 0.000 2.541 120 S HA 0.452 4.923 4.470 0.001 0.000 0.283 120 S C -0.203 174.060 174.600 -0.562 0.000 1.196 120 S CA -0.588 57.390 58.200 -0.370 0.000 1.062 120 S CB 0.740 63.691 63.200 -0.415 0.000 1.009 120 S HN 0.197 nan 8.310 nan 0.000 0.502 121 V N 3.970 123.488 119.914 -0.659 0.000 2.326 121 V HA 0.432 4.552 4.120 0.001 0.000 0.281 121 V C -1.290 174.503 176.094 -0.502 0.000 1.015 121 V CA -0.547 61.470 62.300 -0.472 0.000 0.823 121 V CB -0.037 31.632 31.823 -0.257 0.000 1.009 121 V HN 0.720 nan 8.190 nan 0.000 0.436 122 F N 5.832 125.794 119.950 0.020 0.000 2.427 122 F HA 0.604 5.131 4.527 0.001 0.000 0.346 122 F C -2.233 173.594 175.800 0.044 0.000 1.120 122 F CA -3.204 54.813 58.000 0.030 0.000 1.033 122 F CB 1.391 40.409 39.000 0.030 0.000 1.126 122 F HN 0.277 nan 8.300 nan 0.000 0.462 123 P HA 0.208 nan 4.420 nan 0.000 0.276 123 P C -0.587 176.809 177.300 0.160 0.000 1.243 123 P CA -0.186 63.016 63.100 0.169 0.000 0.768 123 P CB 0.645 32.431 31.700 0.142 0.000 0.856 124 L N 2.575 123.893 121.223 0.158 0.000 2.375 124 L HA 0.370 4.711 4.340 0.001 0.000 0.276 124 L C 0.918 177.845 176.870 0.096 0.000 1.162 124 L CA -0.674 54.237 54.840 0.119 0.000 0.991 124 L CB -0.297 41.834 42.059 0.120 0.000 1.315 124 L HN 0.368 nan 8.230 nan 0.000 0.431 125 A N 5.256 128.124 122.820 0.080 0.000 2.477 125 A HA 0.426 4.747 4.320 0.001 0.000 0.246 125 A C -1.945 175.660 177.584 0.036 0.000 1.078 125 A CA -0.907 51.169 52.037 0.065 0.000 0.770 125 A CB -0.382 18.655 19.000 0.061 0.000 1.011 125 A HN 0.404 nan 8.150 nan 0.000 0.494 126 P HA 0.096 nan 4.420 nan 0.000 0.271 126 P C -0.206 177.097 177.300 0.005 0.000 1.216 126 P CA -0.111 62.986 63.100 -0.005 0.000 0.776 126 P CB 0.909 32.592 31.700 -0.027 0.000 0.881 127 S N 1.243 116.943 115.700 -0.001 0.000 2.422 127 S HA 0.136 4.607 4.470 0.001 0.000 0.283 127 S C 1.279 175.880 174.600 0.002 0.000 1.163 127 S CA -0.342 57.859 58.200 0.002 0.000 1.054 127 S CB -0.531 62.668 63.200 -0.002 0.000 0.967 127 S HN 0.441 nan 8.310 nan 0.000 0.499 128 S N 4.325 120.030 115.700 0.008 0.000 2.593 128 S HA 0.241 4.712 4.470 0.001 0.000 0.217 128 S C 1.167 175.772 174.600 0.008 0.000 0.966 128 S CA -0.127 58.079 58.200 0.011 0.000 0.914 128 S CB 0.064 63.275 63.200 0.018 0.000 0.776 128 S HN 0.629 nan 8.310 nan 0.000 0.523 129 K N 1.622 122.025 120.400 0.005 0.000 2.491 129 K HA 0.189 4.510 4.320 0.001 0.000 0.211 129 K C 0.664 177.265 176.600 0.001 0.000 1.210 129 K CA 0.400 56.689 56.287 0.004 0.000 1.003 129 K CB 0.886 33.389 32.500 0.005 0.000 1.009 129 K HN 0.519 nan 8.250 nan 0.000 0.577 134 S N -0.439 115.260 115.700 -0.002 0.000 3.245 134 S HA -0.112 4.359 4.470 0.001 0.000 0.631 134 S C 0.844 175.444 174.600 0.000 0.000 2.821 134 S CA 1.304 59.503 58.200 -0.000 0.000 3.266 134 S CB -1.386 61.814 63.200 -0.001 0.000 0.314 134 S HN 1.709 nan 8.310 nan 0.000 1.621 135 G N 0.975 109.776 108.800 0.001 0.000 3.860 135 G HA2 0.553 4.513 3.960 0.001 0.000 0.269 135 G HA3 0.553 4.513 3.960 0.001 0.000 0.269 135 G C 0.500 175.400 174.900 0.001 0.000 1.112 135 G CA 0.608 45.710 45.100 0.003 0.000 1.674 135 G HN 1.059 nan 8.290 nan 0.000 0.628 136 G N 0.383 109.182 108.800 -0.003 0.000 2.694 136 G HA2 0.524 4.484 3.960 0.001 0.000 0.212 136 G HA3 0.524 4.484 3.960 0.001 0.000 0.212 136 G C 0.179 175.074 174.900 -0.009 0.000 2.030 136 G CA 0.446 45.543 45.100 -0.005 0.000 0.731 136 G HN 0.656 nan 8.290 nan 0.000 0.795 137 T N -1.418 113.127 114.554 -0.015 0.000 2.861 137 T HA 0.761 5.112 4.350 0.001 0.000 0.287 137 T C -0.563 174.117 174.700 -0.034 0.000 1.003 137 T CA -0.178 61.907 62.100 -0.026 0.000 0.977 137 T CB 2.066 70.917 68.868 -0.028 0.000 0.996 137 T HN 0.905 nan 8.240 nan 0.000 0.448 138 A N 1.612 124.401 122.820 -0.052 0.000 2.356 138 A HA 0.967 5.288 4.320 0.001 0.000 0.323 138 A C -0.174 177.350 177.584 -0.101 0.000 1.119 138 A CA -1.008 50.992 52.037 -0.062 0.000 0.790 138 A CB 1.223 20.190 19.000 -0.054 0.000 1.273 138 A HN 1.451 nan 8.150 nan 0.000 0.452 139 A N 0.786 123.554 122.820 -0.088 0.000 2.330 139 A HA 0.777 5.098 4.320 0.001 0.000 0.327 139 A C -0.603 176.913 177.584 -0.114 0.000 1.155 139 A CA -0.406 51.566 52.037 -0.107 0.000 0.803 139 A CB 0.408 19.376 19.000 -0.054 0.000 1.208 139 A HN 1.954 nan 8.150 nan 0.000 0.477 140 L N -0.329 120.788 121.223 -0.176 0.000 2.409 140 L HA 1.083 5.424 4.340 0.001 0.000 0.255 140 L C -0.070 176.751 176.870 -0.082 0.000 1.027 140 L CA -0.159 54.606 54.840 -0.124 0.000 0.834 140 L CB 1.683 43.634 42.059 -0.181 0.000 1.426 140 L HN 1.198 nan 8.230 nan 0.000 0.411 141 G N -0.981 107.895 108.800 0.127 0.000 2.548 141 G HA2 0.574 4.535 3.960 0.001 0.000 0.301 141 G HA3 0.574 4.535 3.960 0.001 0.000 0.301 141 G C -1.972 173.182 174.900 0.423 0.000 1.349 141 G CA -0.548 44.771 45.100 0.364 0.000 0.792 141 G HN 0.813 nan 8.290 nan 0.000 0.481 142 c N -0.322 118.522 118.600 0.406 0.000 2.455 142 c HA 0.736 5.307 4.570 0.001 0.000 0.320 142 c C -0.278 173.910 174.090 0.165 0.000 1.226 142 c CA -0.517 55.926 56.329 0.190 0.000 1.569 142 c CB 0.604 43.107 42.510 -0.012 0.000 2.200 142 c HN 0.761 nan 8.230 nan 0.000 0.491 143 L N 4.485 125.797 121.223 0.149 0.000 2.280 143 L HA 0.692 5.033 4.340 0.001 0.000 0.287 143 L C -0.679 176.260 176.870 0.115 0.000 1.023 143 L CA 0.172 55.109 54.840 0.162 0.000 0.819 143 L CB 1.076 43.261 42.059 0.211 0.000 1.212 143 L HN 0.511 nan 8.230 nan 0.000 0.420 144 V N 5.890 125.861 119.914 0.095 0.000 2.318 144 V HA 0.456 4.577 4.120 0.001 0.000 0.271 144 V C 0.166 176.364 176.094 0.174 0.000 1.030 144 V CA -0.585 61.738 62.300 0.037 0.000 0.844 144 V CB 0.799 32.581 31.823 -0.068 0.000 1.015 144 V HN 0.688 nan 8.190 nan 0.000 0.460 145 K N 2.723 123.217 120.400 0.157 0.000 2.259 145 K HA 0.411 4.732 4.320 0.001 0.000 0.249 145 K C -0.810 175.918 176.600 0.213 0.000 0.942 145 K CA -0.710 55.715 56.287 0.230 0.000 0.816 145 K CB 1.460 34.142 32.500 0.303 0.000 1.155 145 K HN 0.707 nan 8.250 nan 0.000 0.428 146 D N 1.947 122.452 120.400 0.176 0.000 2.990 146 D HA -0.208 4.432 4.640 0.001 0.000 0.245 146 D C -1.057 175.339 176.300 0.159 0.000 1.120 146 D CA 1.116 55.182 54.000 0.109 0.000 0.838 146 D CB -1.341 39.517 40.800 0.097 0.000 1.000 146 D HN 0.450 nan 8.370 nan 0.000 0.420 147 Y N -1.284 119.043 120.300 0.045 0.000 2.536 147 Y HA 0.801 5.352 4.550 0.001 0.000 0.347 147 Y C -1.296 174.738 175.900 0.224 0.000 1.000 147 Y CA -1.796 56.296 58.100 -0.015 0.000 1.051 147 Y CB 1.603 39.854 38.460 -0.348 0.000 1.259 147 Y HN -0.020 nan 8.280 nan 0.000 0.468 148 F N 4.622 124.678 119.950 0.177 0.000 2.596 148 F HA 0.709 5.237 4.527 0.001 0.000 0.311 148 F C -2.767 173.266 175.800 0.388 0.000 1.116 148 F CA -2.225 55.925 58.000 0.250 0.000 0.957 148 F CB 2.498 41.575 39.000 0.129 0.000 1.250 148 F HN 0.436 nan 8.300 nan 0.000 0.444 149 P HA 0.288 nan 4.420 nan 0.000 0.341 149 P C -1.033 176.186 177.300 -0.136 0.000 1.349 149 P CA 0.046 62.655 63.100 -0.819 0.000 0.830 149 P CB 1.030 32.140 31.700 -0.983 0.000 1.986 150 E N -0.592 119.422 120.200 -0.310 0.000 2.239 150 E HA 0.441 4.792 4.350 0.001 0.000 0.261 150 E C -1.897 174.659 176.600 -0.073 0.000 1.016 150 E CA -1.512 54.792 56.400 -0.161 0.000 0.882 150 E CB 0.103 29.561 29.700 -0.403 0.000 1.190 150 E HN 0.406 nan 8.360 nan 0.000 0.415 151 P HA 0.395 nan 4.420 nan 0.000 0.317 151 P C -1.087 176.263 177.300 0.083 0.000 1.301 151 P CA -0.631 62.480 63.100 0.019 0.000 0.799 151 P CB 0.844 32.526 31.700 -0.031 0.000 1.344 152 V N -0.747 119.159 119.914 -0.013 0.000 2.709 152 V HA 0.385 4.505 4.120 0.001 0.000 0.308 152 V C -0.370 175.668 176.094 -0.093 0.000 1.062 152 V CA -0.344 61.882 62.300 -0.125 0.000 0.901 152 V CB 2.119 33.672 31.823 -0.451 0.000 1.003 152 V HN 0.573 nan 8.190 nan 0.000 0.425 153 T N 4.410 118.908 114.554 -0.093 0.000 2.795 153 T HA 0.702 5.053 4.350 0.001 0.000 0.282 153 T C -0.233 174.402 174.700 -0.109 0.000 0.980 153 T CA -0.271 61.780 62.100 -0.081 0.000 1.012 153 T CB 1.479 70.306 68.868 -0.068 0.000 0.936 153 T HN 0.406 nan 8.240 nan 0.000 0.457 163 S N -0.484 115.234 115.700 0.030 0.000 3.011 163 S HA -0.205 4.265 4.470 0.001 0.000 0.278 163 S C 1.193 175.802 174.600 0.015 0.000 1.300 163 S CA 2.249 60.453 58.200 0.007 0.000 1.248 163 S CB -1.089 62.114 63.200 0.004 0.000 1.517 163 S HN 1.331 nan 8.310 nan 0.000 0.685 164 G N -0.828 107.999 108.800 0.045 0.000 2.163 164 G HA2 -0.000 3.960 3.960 0.001 0.000 0.213 164 G HA3 -0.000 3.960 3.960 0.001 0.000 0.213 164 G C 0.702 175.637 174.900 0.059 0.000 0.991 164 G CA 0.933 46.064 45.100 0.051 0.000 0.653 164 G HN 1.475 nan 8.290 nan 0.000 0.518 165 A N -0.662 122.198 122.820 0.067 0.000 1.898 165 A HA 0.543 4.863 4.320 0.001 0.000 0.214 165 A C 1.320 178.944 177.584 0.067 0.000 1.183 165 A CA 1.579 53.648 52.037 0.054 0.000 0.622 165 A CB -0.037 18.989 19.000 0.043 0.000 0.824 165 A HN 1.293 nan 8.150 nan 0.000 0.444 166 L N 1.737 123.026 121.223 0.111 0.000 2.325 166 L HA 0.331 4.672 4.340 0.001 0.000 0.284 166 L C 1.105 178.032 176.870 0.094 0.000 1.089 166 L CA 1.167 56.071 54.840 0.106 0.000 0.836 166 L CB 0.807 42.960 42.059 0.157 0.000 1.184 166 L HN 0.371 nan 8.230 nan 0.000 0.444 167 T N -0.827 113.750 114.554 0.037 0.000 2.964 167 T HA 0.158 4.509 4.350 0.001 0.000 0.249 167 T C 0.851 175.528 174.700 -0.039 0.000 1.000 167 T CA 0.264 62.371 62.100 0.013 0.000 0.992 167 T CB -0.075 68.796 68.868 0.005 0.000 1.087 167 T HN 0.467 nan 8.240 nan 0.000 0.489 168 S N 1.039 116.714 115.700 -0.042 0.000 2.505 168 S HA 0.551 5.022 4.470 0.001 0.000 0.276 168 S C 0.788 175.327 174.600 -0.101 0.000 1.274 168 S CA 0.615 58.775 58.200 -0.066 0.000 1.053 168 S CB -0.591 62.584 63.200 -0.042 0.000 0.919 168 S HN 1.300 nan 8.310 nan 0.000 0.490 172 H N 2.038 121.034 119.070 -0.122 0.000 2.646 172 H HA 0.516 5.073 4.556 0.001 0.000 0.328 172 H C -0.718 174.457 175.328 -0.256 0.000 0.998 172 H CA -0.355 55.530 56.048 -0.272 0.000 1.225 172 H CB 2.332 31.820 29.762 -0.456 0.000 1.457 172 H HN 0.593 nan 8.280 nan 0.000 0.505 173 T N 4.980 119.456 114.554 -0.129 0.000 2.758 173 T HA 0.267 4.618 4.350 0.001 0.000 0.285 173 T C 0.206 174.834 174.700 -0.120 0.000 0.981 173 T CA -0.495 61.584 62.100 -0.034 0.000 0.965 173 T CB 0.143 69.033 68.868 0.036 0.000 0.927 173 T HN 0.187 nan 8.240 nan 0.000 0.448 174 F N 3.554 123.573 119.950 0.116 0.000 2.382 174 F HA 0.391 4.919 4.527 0.001 0.000 0.331 174 F C -1.601 174.248 175.800 0.081 0.000 1.121 174 F CA -2.321 55.736 58.000 0.094 0.000 1.183 174 F CB 0.051 39.103 39.000 0.087 0.000 1.207 174 F HN 0.345 nan 8.300 nan 0.000 0.555 175 P HA 0.109 nan 4.420 nan 0.000 0.266 175 P C -0.776 176.638 177.300 0.190 0.000 1.195 175 P CA -0.151 63.054 63.100 0.175 0.000 0.768 175 P CB 0.361 32.149 31.700 0.147 0.000 0.838 176 A N 2.868 125.783 122.820 0.158 0.000 2.386 176 A HA 0.385 4.706 4.320 0.001 0.000 0.246 176 A C -0.206 177.494 177.584 0.192 0.000 1.089 176 A CA -0.052 52.101 52.037 0.194 0.000 0.790 176 A CB 0.225 19.324 19.000 0.166 0.000 1.042 176 A HN 0.388 nan 8.150 nan 0.000 0.497 177 V N 1.335 121.376 119.914 0.212 0.000 2.656 177 V HA 0.353 4.474 4.120 0.001 0.000 0.307 177 V C -0.713 175.465 176.094 0.141 0.000 1.051 177 V CA -0.538 61.855 62.300 0.155 0.000 0.893 177 V CB 1.610 33.483 31.823 0.083 0.000 0.999 177 V HN 0.803 nan 8.190 nan 0.000 0.426 178 L N 5.287 126.544 121.223 0.057 0.000 2.261 178 L HA 0.458 4.798 4.340 0.001 0.000 0.289 178 L C 0.251 177.032 176.870 -0.149 0.000 1.059 178 L CA 0.535 55.259 54.840 -0.194 0.000 0.816 178 L CB 0.857 42.798 42.059 -0.196 0.000 1.191 178 L HN 0.706 nan 8.230 nan 0.000 0.431 179 Q N 2.461 122.154 119.800 -0.179 0.000 2.312 179 Q HA 0.390 4.731 4.340 0.001 0.000 0.236 179 Q C 0.587 176.513 176.000 -0.123 0.000 0.965 179 Q CA -0.319 55.416 55.803 -0.113 0.000 0.894 179 Q CB 0.923 29.608 28.738 -0.089 0.000 1.225 179 Q HN 0.841 nan 8.270 nan 0.000 0.478 183 G N 1.036 109.723 108.800 -0.189 0.000 2.157 183 G HA2 -0.147 3.813 3.960 0.001 0.000 0.239 183 G HA3 -0.147 3.813 3.960 0.001 0.000 0.239 183 G C -0.417 174.292 174.900 -0.319 0.000 0.982 183 G CA 0.305 45.250 45.100 -0.258 0.000 0.650 183 G HN 0.675 nan 8.290 nan 0.000 0.527 184 L N 0.088 121.148 121.223 -0.271 0.000 2.334 184 L HA 0.755 5.095 4.340 0.001 0.000 0.276 184 L C 0.382 177.039 176.870 -0.356 0.000 1.014 184 L CA -1.834 52.870 54.840 -0.227 0.000 0.815 184 L CB 0.960 42.958 42.059 -0.101 0.000 1.268 184 L HN 0.126 nan 8.230 nan 0.000 0.428 185 Y N 0.453 120.559 120.300 -0.323 0.000 2.298 185 Y HA 0.577 5.128 4.550 0.001 0.000 0.329 185 Y C 0.694 176.317 175.900 -0.461 0.000 1.293 185 Y CA 0.052 57.822 58.100 -0.550 0.000 1.388 185 Y CB 1.511 39.363 38.460 -1.014 0.000 1.309 185 Y HN 0.535 nan 8.280 nan 0.000 0.544 186 S N 1.891 117.623 115.700 0.053 0.000 2.562 186 S HA 0.679 5.150 4.470 0.001 0.000 0.274 186 S C -1.948 172.824 174.600 0.287 0.000 1.160 186 S CA -0.718 57.624 58.200 0.237 0.000 0.933 186 S CB 0.224 63.502 63.200 0.130 0.000 1.100 186 S HN 0.590 nan 8.310 nan 0.000 0.468 187 L N 1.970 123.388 121.223 0.326 0.000 2.359 187 L HA 1.032 5.373 4.340 0.001 0.000 0.256 187 L C -0.553 176.439 176.870 0.203 0.000 1.026 187 L CA -0.612 54.376 54.840 0.247 0.000 0.828 187 L CB 1.626 43.840 42.059 0.258 0.000 1.406 187 L HN 0.568 nan 8.230 nan 0.000 0.413 188 S N -0.191 115.646 115.700 0.229 0.000 2.513 188 S HA 0.840 5.311 4.470 0.001 0.000 0.299 188 S C -0.522 174.318 174.600 0.400 0.000 1.087 188 S CA -0.459 57.891 58.200 0.251 0.000 1.012 188 S CB 1.498 64.792 63.200 0.157 0.000 1.044 188 S HN 0.995 nan 8.310 nan 0.000 0.485 189 S N 1.630 117.542 115.700 0.353 0.000 2.605 189 S HA 0.680 5.151 4.470 0.001 0.000 0.308 189 S C -0.462 174.455 174.600 0.528 0.000 1.113 189 S CA -0.509 57.942 58.200 0.419 0.000 1.049 189 S CB 0.402 63.800 63.200 0.331 0.000 1.001 189 S HN 1.465 nan 8.310 nan 0.000 0.480 190 V N 2.760 122.919 119.914 0.409 0.000 3.019 190 V HA 1.007 5.127 4.120 0.001 0.000 0.317 190 V C -0.620 175.435 176.094 -0.064 0.000 1.094 190 V CA -0.655 61.772 62.300 0.213 0.000 1.000 190 V CB 1.613 33.575 31.823 0.231 0.000 1.060 190 V HN 0.674 nan 8.190 nan 0.000 0.443 191 V N 2.075 121.792 119.914 -0.328 0.000 2.932 191 V HA 0.787 4.908 4.120 0.001 0.000 0.307 191 V C -0.219 175.675 176.094 -0.334 0.000 1.147 191 V CA 0.426 62.452 62.300 -0.456 0.000 0.951 191 V CB 2.767 34.025 31.823 -0.942 0.000 1.031 191 V HN 1.409 nan 8.190 nan 0.000 0.426 192 T N 3.484 117.905 114.554 -0.222 0.000 2.771 192 T HA 0.808 5.159 4.350 0.001 0.000 0.281 192 T C -0.511 174.083 174.700 -0.177 0.000 0.982 192 T CA -0.448 61.551 62.100 -0.167 0.000 0.978 192 T CB 1.231 70.055 68.868 -0.073 0.000 0.930 192 T HN 1.368 nan 8.240 nan 0.000 0.447 193 V N -0.501 119.304 119.914 -0.181 0.000 3.078 193 V HA 0.784 4.904 4.120 0.001 0.000 0.311 193 V C -3.164 172.896 176.094 -0.057 0.000 1.138 193 V CA -3.414 58.813 62.300 -0.122 0.000 1.007 193 V CB 1.538 33.253 31.823 -0.180 0.000 1.045 193 V HN 0.583 nan 8.190 nan 0.000 0.432 194 P HA 0.214 nan 4.420 nan 0.000 0.265 194 P C 0.741 178.051 177.300 0.018 0.000 1.193 194 P CA 0.370 63.474 63.100 0.006 0.000 0.765 194 P CB 0.796 32.508 31.700 0.021 0.000 0.823 195 S N 1.292 116.997 115.700 0.009 0.000 2.423 195 S HA -0.117 4.353 4.470 0.001 0.000 0.231 195 S C 1.759 176.377 174.600 0.030 0.000 1.014 195 S CA 1.513 59.722 58.200 0.014 0.000 0.965 195 S CB -0.596 62.607 63.200 0.005 0.000 0.785 195 S HN 0.654 nan 8.310 nan 0.000 0.495 196 S N 1.687 117.404 115.700 0.029 0.000 2.481 196 S HA -0.040 4.431 4.470 0.001 0.000 0.231 196 S C 1.748 176.373 174.600 0.041 0.000 0.996 196 S CA 0.902 59.120 58.200 0.029 0.000 0.942 196 S CB -0.413 62.799 63.200 0.020 0.000 0.768 196 S HN 0.567 nan 8.310 nan 0.000 0.520 197 S N 1.309 117.047 115.700 0.064 0.000 2.528 197 S HA 0.257 4.728 4.470 0.001 0.000 0.219 197 S C 1.632 176.304 174.600 0.121 0.000 0.985 197 S CA -0.109 58.141 58.200 0.083 0.000 0.914 197 S CB -0.715 62.555 63.200 0.116 0.000 0.776 197 S HN 0.473 nan 8.310 nan 0.000 0.526 198 L N 1.315 122.618 121.223 0.134 0.000 2.079 198 L HA -0.003 4.338 4.340 0.001 0.000 0.210 198 L C 2.675 179.605 176.870 0.099 0.000 1.081 198 L CA 1.362 56.295 54.840 0.156 0.000 0.752 198 L CB -0.863 41.256 42.059 0.100 0.000 0.896 198 L HN 0.568 nan 8.230 nan 0.000 0.433 199 G N -1.278 107.557 108.800 0.059 0.000 2.920 199 G HA2 0.040 4.001 3.960 0.001 0.000 0.208 199 G HA3 0.040 4.001 3.960 0.001 0.000 0.208 199 G C 0.504 175.416 174.900 0.020 0.000 1.159 199 G CA 0.712 45.834 45.100 0.037 0.000 0.784 199 G HN 0.414 nan 8.290 nan 0.000 0.535 206 Y N 1.194 121.564 120.300 0.116 0.000 2.326 206 Y HA 0.714 5.265 4.550 0.001 0.000 0.331 206 Y C 0.019 176.076 175.900 0.261 0.000 0.962 206 Y CA -1.187 57.040 58.100 0.211 0.000 1.167 206 Y CB 1.389 39.973 38.460 0.208 0.000 1.148 206 Y HN 0.665 nan 8.280 nan 0.000 0.463 207 I N 3.842 124.622 120.570 0.350 0.000 2.474 207 I HA 0.461 4.632 4.170 0.001 0.000 0.294 207 I C -0.414 175.699 176.117 -0.007 0.000 1.005 207 I CA -0.949 60.443 61.300 0.153 0.000 1.113 207 I CB 1.347 39.379 38.000 0.053 0.000 1.289 207 I HN 0.650 nan 8.210 nan 0.000 0.436 208 c N 2.938 121.317 118.600 -0.368 0.000 2.329 208 c HA 0.604 5.174 4.570 0.001 0.000 0.329 208 c C -0.358 173.457 174.090 -0.457 0.000 1.275 208 c CA -0.849 54.968 56.329 -0.852 0.000 1.726 208 c CB -0.299 41.304 42.510 -1.512 0.000 2.291 208 c HN 0.844 nan 8.230 nan 0.000 0.514 209 N N 2.410 120.873 118.700 -0.396 0.000 2.457 209 N HA 0.533 5.274 4.740 0.001 0.000 0.250 209 N C -0.947 174.424 175.510 -0.232 0.000 0.982 209 N CA -0.507 52.401 53.050 -0.237 0.000 0.941 209 N CB 1.627 40.020 38.487 -0.156 0.000 1.120 209 N HN 0.629 nan 8.380 nan 0.000 0.505 210 V N 2.075 121.868 119.914 -0.201 0.000 2.394 210 V HA 0.357 4.478 4.120 0.001 0.000 0.282 210 V C -0.211 175.803 176.094 -0.134 0.000 1.031 210 V CA -0.724 61.464 62.300 -0.186 0.000 0.881 210 V CB 1.149 32.849 31.823 -0.206 0.000 0.982 210 V HN 0.663 nan 8.190 nan 0.000 0.451 211 N N 2.495 121.125 118.700 -0.117 0.000 2.407 211 N HA 0.296 5.037 4.740 0.001 0.000 0.277 211 N C -0.888 174.600 175.510 -0.038 0.000 0.995 211 N CA -0.407 52.598 53.050 -0.074 0.000 0.903 211 N CB 0.996 39.440 38.487 -0.071 0.000 1.218 211 N HN 0.823 nan 8.380 nan 0.000 0.487 212 H N 4.168 123.155 119.070 -0.138 0.000 2.645 212 H HA 0.169 4.726 4.556 0.001 0.000 0.257 212 H C 0.484 175.768 175.328 -0.073 0.000 1.269 212 H CA -0.492 55.479 56.048 -0.128 0.000 1.409 212 H CB 0.749 30.427 29.762 -0.141 0.000 1.434 212 H HN 0.410 nan 8.280 nan 0.000 0.505 213 K N 2.997 123.269 120.400 -0.214 0.000 2.059 213 K HA -0.102 4.219 4.320 0.001 0.000 0.212 213 K C -0.978 175.459 176.600 -0.272 0.000 1.050 213 K CA 1.152 57.319 56.287 -0.199 0.000 0.927 213 K CB -0.873 31.542 32.500 -0.142 0.000 0.714 213 K HN 0.527 nan 8.250 nan 0.000 0.447 214 P HA -0.124 nan 4.420 nan 0.000 0.216 214 P C 1.078 178.244 177.300 -0.224 0.000 1.153 214 P CA 1.822 64.711 63.100 -0.351 0.000 0.858 214 P CB -0.025 31.397 31.700 -0.463 0.000 0.789 215 S N -3.533 112.020 115.700 -0.246 0.000 2.557 215 S HA 0.152 4.622 4.470 0.001 0.000 0.223 215 S C 0.648 175.243 174.600 -0.008 0.000 0.969 215 S CA -0.246 57.946 58.200 -0.013 0.000 0.927 215 S CB -0.835 62.471 63.200 0.176 0.000 0.806 215 S HN -0.042 nan 8.310 nan 0.000 0.489 216 N N 1.008 119.673 118.700 -0.059 0.000 2.753 216 N HA -0.125 4.615 4.740 0.001 0.000 0.251 216 N C -0.831 174.672 175.510 -0.012 0.000 1.097 216 N CA 1.485 54.513 53.050 -0.038 0.000 0.786 216 N CB -2.263 36.209 38.487 -0.026 0.000 1.137 216 N HN 0.576 nan 8.380 nan 0.000 0.566 217 T N 1.263 115.829 114.554 0.020 0.000 2.814 217 T HA 0.323 4.674 4.350 0.001 0.000 0.297 217 T C 0.595 175.292 174.700 -0.006 0.000 0.956 217 T CA 0.040 62.155 62.100 0.026 0.000 1.123 217 T CB 1.295 70.206 68.868 0.072 0.000 0.902 217 T HN 0.036 nan 8.240 nan 0.000 0.528 218 K N 2.493 122.876 120.400 -0.028 0.000 2.463 218 K HA 0.615 4.935 4.320 0.001 0.000 0.255 218 K C -1.321 175.242 176.600 -0.062 0.000 0.942 218 K CA -0.708 55.549 56.287 -0.050 0.000 0.814 218 K CB 2.071 34.544 32.500 -0.046 0.000 1.122 218 K HN 0.307 nan 8.250 nan 0.000 0.425 219 V N 2.337 122.199 119.914 -0.087 0.000 2.588 219 V HA 0.312 4.433 4.120 0.001 0.000 0.304 219 V C -1.066 174.960 176.094 -0.114 0.000 1.042 219 V CA -0.991 61.251 62.300 -0.097 0.000 0.877 219 V CB 2.011 33.763 31.823 -0.118 0.000 0.996 219 V HN 0.686 nan 8.190 nan 0.000 0.425 220 D N 3.512 123.857 120.400 -0.093 0.000 2.461 220 D HA 0.414 5.055 4.640 0.001 0.000 0.240 220 D C -0.396 175.858 176.300 -0.077 0.000 1.094 220 D CA -0.468 53.475 54.000 -0.094 0.000 0.868 220 D CB 2.066 42.826 40.800 -0.066 0.000 1.062 220 D HN 0.360 nan 8.370 nan 0.000 0.530 221 K N 2.489 122.832 120.400 -0.095 0.000 2.265 221 K HA 0.214 4.535 4.320 0.001 0.000 0.267 221 K C 0.304 176.901 176.600 -0.006 0.000 0.994 221 K CA -0.855 55.401 56.287 -0.052 0.000 0.860 221 K CB 1.132 33.592 32.500 -0.067 0.000 1.099 221 K HN 0.134 nan 8.250 nan 0.000 0.448 226 E N 4.679 124.968 120.200 0.148 0.000 2.367 226 E HA 0.606 4.956 4.350 0.001 0.000 0.273 226 E C -2.689 173.967 176.600 0.092 0.000 0.903 226 E CA -1.970 54.508 56.400 0.129 0.000 0.764 226 E CB 3.163 32.927 29.700 0.106 0.000 1.252 226 E HN 0.504 nan 8.360 nan 0.000 0.446 227 P HA -0.032 nan 4.420 nan 0.000 0.267 227 P C -0.467 176.862 177.300 0.048 0.000 1.200 227 P CA -0.016 63.117 63.100 0.055 0.000 0.772 227 P CB 0.709 32.439 31.700 0.050 0.000 0.855 228 K N 0.000 120.423 120.400 0.039 0.000 2.780 228 K HA 0.000 4.321 4.320 0.001 0.000 0.191 228 K CA 0.000 56.307 56.287 0.034 0.000 0.838 228 K CB 0.000 32.517 32.500 0.029 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543