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 1bh5_1_A DATA FIRST_RESID 7 DATA SEQUENCE SGGLTDEAAL SCCSDADPST KDFLLQETML RVKDPKKSLD FYTRVLGMTL DATA SEQUENCE IQKCDFPIMK FSLYFLAYED KNDIPKEKDE KIAWALSRKA TLELTHNWGT DATA SEQUENCE EDDETQSYHN GNSDPRGFGH IGIAVPDVYS ACKRFEELGV KFVKKPDDGK DATA SEQUENCE MKGLAFIQDP DGYWIQILNP NKMATLM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.603 174.600 0.005 0.000 1.055 7 S CA 0.000 58.202 58.200 0.004 0.000 1.107 7 S CB 0.000 63.202 63.200 0.003 0.000 0.593 8 G N 0.752 109.555 108.800 0.005 0.000 2.882 8 G HA2 0.752 4.712 3.960 -0.000 0.000 0.164 8 G HA3 0.752 4.712 3.960 -0.000 0.000 0.164 8 G C 0.379 175.283 174.900 0.007 0.000 1.429 8 G CA -0.240 44.864 45.100 0.007 0.000 1.059 8 G HN 1.014 nan 8.290 nan 0.000 0.581 9 G N -1.289 107.516 108.800 0.008 0.000 2.504 9 G HA2 0.495 4.455 3.960 -0.000 0.000 0.288 9 G HA3 0.495 4.455 3.960 -0.000 0.000 0.288 9 G C -0.098 174.806 174.900 0.008 0.000 1.182 9 G CA -0.736 44.369 45.100 0.009 0.000 0.894 9 G HN 0.481 nan 8.290 nan 0.000 0.521 10 L N 0.451 121.679 121.223 0.008 0.000 2.467 10 L HA 0.236 4.576 4.340 -0.000 0.000 0.270 10 L C 1.483 178.358 176.870 0.008 0.000 1.205 10 L CA -0.507 54.337 54.840 0.007 0.000 0.828 10 L CB 0.647 42.710 42.059 0.007 0.000 1.101 10 L HN 0.698 nan 8.230 nan 0.000 0.479 11 T N -2.863 111.696 114.554 0.007 0.000 2.816 11 T HA 0.102 4.452 4.350 -0.000 0.000 0.282 11 T C 0.628 175.333 174.700 0.008 0.000 0.993 11 T CA -0.834 61.271 62.100 0.008 0.000 0.994 11 T CB 1.132 70.004 68.868 0.007 0.000 1.025 11 T HN 0.472 nan 8.240 nan 0.000 0.529 12 D N 0.311 120.716 120.400 0.008 0.000 2.104 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 12 D C 2.015 178.320 176.300 0.007 0.000 0.994 12 D CA 1.432 55.437 54.000 0.008 0.000 0.830 12 D CB -0.165 40.640 40.800 0.009 0.000 0.959 12 D HN 0.774 nan 8.370 nan 0.000 0.452 13 E N 0.150 120.354 120.200 0.006 0.000 2.077 13 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 13 E C 2.059 178.662 176.600 0.004 0.000 0.989 13 E CA 0.982 57.385 56.400 0.005 0.000 0.800 13 E CB -0.040 29.662 29.700 0.004 0.000 0.746 13 E HN 0.215 nan 8.360 nan 0.000 0.452 14 A N 1.247 124.070 122.820 0.005 0.000 1.930 14 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 14 A C 2.341 179.928 177.584 0.005 0.000 1.175 14 A CA 1.542 53.582 52.037 0.004 0.000 0.627 14 A CB -0.522 18.481 19.000 0.004 0.000 0.815 14 A HN 0.298 nan 8.150 nan 0.000 0.443 15 A N -0.153 122.670 122.820 0.006 0.000 1.877 15 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 15 A C 2.166 179.754 177.584 0.005 0.000 1.186 15 A CA 1.455 53.496 52.037 0.006 0.000 0.620 15 A CB -0.613 18.392 19.000 0.008 0.000 0.822 15 A HN 0.452 nan 8.150 nan 0.000 0.443 16 L N -0.674 120.553 121.223 0.005 0.000 2.083 16 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 16 L C 2.911 179.782 176.870 0.003 0.000 1.083 16 L CA 1.599 56.441 54.840 0.004 0.000 0.752 16 L CB -0.507 41.555 42.059 0.004 0.000 0.899 16 L HN 0.516 nan 8.230 nan 0.000 0.433 17 S N -0.802 114.899 115.700 0.002 0.000 2.383 17 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 17 S C 1.944 176.545 174.600 0.001 0.000 1.030 17 S CA 1.402 59.603 58.200 0.001 0.000 1.002 17 S CB -0.256 62.945 63.200 0.002 0.000 0.829 17 S HN 0.542 nan 8.310 nan 0.000 0.467 18 C N 1.366 120.667 119.300 0.002 0.000 2.491 18 C HA 0.293 4.753 4.460 -0.000 0.000 0.277 18 C C 1.146 176.138 174.990 0.002 0.000 1.455 18 C CA -1.015 58.004 59.018 0.002 0.000 1.758 18 C CB -1.904 25.838 27.740 0.003 0.000 1.745 18 C HN 0.549 nan 8.230 nan 0.000 0.558 19 C N 1.332 120.633 119.300 0.002 0.000 2.350 19 C HA 0.562 5.022 4.460 -0.000 0.000 0.348 19 C C 0.688 175.677 174.990 -0.002 0.000 1.260 19 C CA -0.150 58.868 59.018 0.001 0.000 1.966 19 C CB 0.445 28.186 27.740 0.002 0.000 2.380 19 C HN 0.485 nan 8.230 nan 0.000 0.535 20 S N 1.433 117.130 115.700 -0.005 0.000 2.638 20 S HA 0.361 4.831 4.470 -0.000 0.000 0.298 20 S C -0.447 174.145 174.600 -0.013 0.000 1.111 20 S CA -0.529 57.665 58.200 -0.009 0.000 1.027 20 S CB 0.779 63.972 63.200 -0.012 0.000 1.064 20 S HN 0.706 nan 8.310 nan 0.000 0.525 21 D N 1.793 122.183 120.400 -0.017 0.000 2.382 21 D HA 0.263 4.902 4.640 -0.000 0.000 0.240 21 D C 0.152 176.432 176.300 -0.034 0.000 1.146 21 D CA 0.038 54.025 54.000 -0.021 0.000 0.897 21 D CB 0.574 41.361 40.800 -0.022 0.000 1.197 21 D HN 0.607 nan 8.370 nan 0.000 0.432 22 A N 1.970 124.766 122.820 -0.041 0.000 2.515 22 A HA -0.016 4.304 4.320 -0.000 0.000 0.263 22 A C 0.602 178.136 177.584 -0.085 0.000 1.096 22 A CA -0.082 51.915 52.037 -0.067 0.000 0.769 22 A CB -0.068 18.892 19.000 -0.067 0.000 1.040 22 A HN 0.489 nan 8.150 nan 0.000 0.505 23 D N 3.312 123.649 120.400 -0.105 0.000 2.423 23 D HA 0.072 4.712 4.640 -0.000 0.000 0.238 23 D C -1.482 174.736 176.300 -0.135 0.000 1.142 23 D CA -1.246 52.692 54.000 -0.104 0.000 0.884 23 D CB 1.026 41.765 40.800 -0.102 0.000 1.199 23 D HN 0.216 nan 8.370 nan 0.000 0.438 24 P HA -0.126 nan 4.420 nan 0.000 0.219 24 P C 1.256 178.478 177.300 -0.130 0.000 1.146 24 P CA 1.059 64.101 63.100 -0.097 0.000 0.808 24 P CB 0.059 31.723 31.700 -0.060 0.000 0.779 25 S N -1.547 114.065 115.700 -0.146 0.000 2.555 25 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 25 S C 1.527 175.885 174.600 -0.404 0.000 0.978 25 S CA 1.304 59.404 58.200 -0.166 0.000 0.934 25 S CB -1.600 61.544 63.200 -0.095 0.000 0.766 25 S HN 0.269 nan 8.310 nan 0.000 0.533 26 T N -1.458 112.738 114.554 -0.597 0.000 3.163 26 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 26 T C 0.245 174.518 174.700 -0.711 0.000 1.056 26 T CA -0.551 60.763 62.100 -1.311 0.000 0.947 26 T CB -0.344 67.910 68.868 -1.023 0.000 1.016 26 T HN 0.376 nan 8.240 nan 0.000 0.554 27 K N 1.701 121.912 120.400 -0.315 0.000 2.484 27 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 27 K C 0.005 176.613 176.600 0.014 0.000 1.013 27 K CA 0.634 56.853 56.287 -0.112 0.000 1.029 27 K CB -0.190 32.272 32.500 -0.063 0.000 0.902 27 K HN 0.077 nan 8.250 nan 0.000 0.481 28 D N 1.451 121.889 120.400 0.063 0.000 2.911 28 D HA -0.193 4.446 4.640 -0.000 0.000 0.199 28 D C -0.656 175.788 176.300 0.241 0.000 1.041 28 D CA 0.834 54.908 54.000 0.123 0.000 1.013 28 D CB -1.290 39.573 40.800 0.104 0.000 1.093 28 D HN 0.337 nan 8.370 nan 0.000 0.431 29 F N 0.370 120.315 119.950 -0.008 0.000 2.563 29 F HA 0.360 4.887 4.527 -0.000 0.000 0.363 29 F C 1.079 176.872 175.800 -0.012 0.000 1.123 29 F CA -0.421 57.573 58.000 -0.010 0.000 1.307 29 F CB 0.201 39.196 39.000 -0.008 0.000 1.115 29 F HN -0.017 nan 8.300 nan 0.000 0.592 30 L N 2.865 124.144 121.223 0.092 0.000 2.445 30 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 30 L C -1.376 175.494 176.870 0.000 0.000 0.974 30 L CA -1.170 53.697 54.840 0.044 0.000 0.822 30 L CB 1.586 43.654 42.059 0.016 0.000 1.339 30 L HN 0.302 nan 8.230 nan 0.000 0.409 31 L N 2.811 124.042 121.223 0.013 0.000 2.385 31 L HA 0.322 4.662 4.340 -0.000 0.000 0.285 31 L C 1.217 178.078 176.870 -0.013 0.000 1.125 31 L CA 0.777 55.618 54.840 0.001 0.000 0.890 31 L CB 0.112 42.182 42.059 0.018 0.000 1.251 31 L HN 1.008 nan 8.230 nan 0.000 0.445 32 Q N 3.605 123.387 119.800 -0.031 0.000 2.250 32 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 32 Q C -0.319 175.672 176.000 -0.015 0.000 0.941 32 Q CA 0.879 56.658 55.803 -0.038 0.000 0.872 32 Q CB 0.611 29.313 28.738 -0.061 0.000 0.965 32 Q HN 0.851 nan 8.270 nan 0.000 0.480 33 E N -1.232 118.965 120.200 -0.005 0.000 2.430 33 E HA 0.471 4.821 4.350 -0.000 0.000 0.279 33 E C -1.488 175.099 176.600 -0.021 0.000 1.003 33 E CA -0.846 55.559 56.400 0.008 0.000 0.801 33 E CB 1.526 31.262 29.700 0.060 0.000 1.313 33 E HN -0.186 nan 8.360 nan 0.000 0.459 34 T N 2.071 116.596 114.554 -0.047 0.000 2.841 34 T HA 0.372 4.722 4.350 -0.000 0.000 0.285 34 T C -0.879 173.718 174.700 -0.172 0.000 0.991 34 T CA -0.714 61.330 62.100 -0.093 0.000 0.966 34 T CB 1.100 69.934 68.868 -0.058 0.000 0.962 34 T HN 0.460 nan 8.240 nan 0.000 0.438 35 M N 5.212 124.679 119.600 -0.223 0.000 2.205 35 M HA 0.586 5.066 4.480 -0.000 0.000 0.344 35 M C -1.943 174.120 176.300 -0.395 0.000 1.085 35 M CA -0.903 54.235 55.300 -0.270 0.000 1.001 35 M CB 0.457 32.925 32.600 -0.219 0.000 1.626 35 M HN 0.589 nan 8.290 nan 0.000 0.442 36 L N 4.594 125.566 121.223 -0.418 0.000 2.381 36 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 36 L C -0.154 176.503 176.870 -0.355 0.000 0.997 36 L CA -0.855 53.660 54.840 -0.541 0.000 0.818 36 L CB 2.463 44.040 42.059 -0.804 0.000 1.310 36 L HN 0.671 nan 8.230 nan 0.000 0.416 37 R N 1.696 121.964 120.500 -0.386 0.000 2.308 37 R HA 0.489 4.829 4.340 -0.000 0.000 0.305 37 R C -0.762 175.307 176.300 -0.385 0.000 1.053 37 R CA -0.494 55.283 56.100 -0.538 0.000 0.957 37 R CB 1.436 31.043 30.300 -1.156 0.000 1.022 37 R HN 0.458 nan 8.270 nan 0.000 0.461 38 V N 0.220 120.111 119.914 -0.038 0.000 2.495 38 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 38 V C 1.042 177.394 176.094 0.430 0.000 1.031 38 V CA -0.962 61.471 62.300 0.221 0.000 0.871 38 V CB 1.859 33.774 31.823 0.153 0.000 0.988 38 V HN 0.805 nan 8.190 nan 0.000 0.432 39 K N 1.945 122.628 120.400 0.472 0.000 2.063 39 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 39 K C 0.350 177.046 176.600 0.161 0.000 1.048 39 K CA 1.949 58.423 56.287 0.311 0.000 0.928 39 K CB 0.208 32.780 32.500 0.119 0.000 0.713 39 K HN 0.914 nan 8.250 nan 0.000 0.442 40 D N -0.885 119.536 120.400 0.035 0.000 2.476 40 D HA 0.146 4.786 4.640 -0.000 0.000 0.251 40 D C -2.076 174.116 176.300 -0.181 0.000 1.291 40 D CA -2.129 51.807 54.000 -0.107 0.000 0.939 40 D CB 1.976 42.746 40.800 -0.050 0.000 1.221 40 D HN -0.056 nan 8.370 nan 0.000 0.567 41 P HA -0.128 nan 4.420 nan 0.000 0.218 41 P C 1.043 178.162 177.300 -0.300 0.000 1.149 41 P CA 0.790 63.643 63.100 -0.412 0.000 0.817 41 P CB 0.802 32.139 31.700 -0.606 0.000 0.785 42 K N 0.557 120.830 120.400 -0.212 0.000 2.026 42 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 42 K C 2.315 178.869 176.600 -0.076 0.000 1.048 42 K CA 1.466 57.677 56.287 -0.126 0.000 0.929 42 K CB -0.252 32.197 32.500 -0.085 0.000 0.713 42 K HN 0.169 nan 8.250 nan 0.000 0.439 43 K N 0.553 120.915 120.400 -0.063 0.000 2.057 43 K HA -0.051 4.268 4.320 -0.000 0.000 0.206 43 K C 2.382 178.991 176.600 0.015 0.000 1.050 43 K CA 1.419 57.693 56.287 -0.023 0.000 0.935 43 K CB -0.045 32.436 32.500 -0.032 0.000 0.715 43 K HN -0.003 nan 8.250 nan 0.000 0.439 44 S N 1.568 117.275 115.700 0.012 0.000 2.368 44 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 44 S C 1.972 176.693 174.600 0.202 0.000 1.030 44 S CA 1.029 59.309 58.200 0.133 0.000 0.999 44 S CB -0.234 63.047 63.200 0.134 0.000 0.844 44 S HN 0.174 nan 8.310 nan 0.000 0.459 45 L N 1.220 122.463 121.223 0.035 0.000 2.046 45 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 45 L C 2.418 179.330 176.870 0.069 0.000 1.077 45 L CA 1.585 56.444 54.840 0.033 0.000 0.747 45 L CB -0.623 41.384 42.059 -0.087 0.000 0.896 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 D N -0.110 120.317 120.400 0.046 0.000 2.092 46 D HA -0.291 4.349 4.640 -0.000 0.000 0.193 46 D C 2.052 178.381 176.300 0.049 0.000 0.994 46 D CA 1.397 55.421 54.000 0.040 0.000 0.828 46 D CB -0.125 40.693 40.800 0.031 0.000 0.963 46 D HN 0.206 nan 8.370 nan 0.000 0.450 47 F N -0.354 119.538 119.950 -0.097 0.000 2.069 47 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 47 F C 1.854 177.503 175.800 -0.251 0.000 1.113 47 F CA 1.543 59.414 58.000 -0.216 0.000 1.214 47 F CB -0.575 38.218 39.000 -0.346 0.000 0.978 47 F HN 0.023 nan 8.300 nan 0.000 0.474 48 Y N 0.577 120.928 120.300 0.085 0.000 2.293 48 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 48 Y C 2.794 178.624 175.900 -0.117 0.000 1.137 48 Y CA 1.798 59.871 58.100 -0.045 0.000 1.202 48 Y CB -1.105 37.380 38.460 0.042 0.000 0.990 48 Y HN 0.264 nan 8.280 nan 0.000 0.537 49 T N -2.379 112.204 114.554 0.048 0.000 2.866 49 T HA -0.029 4.321 4.350 -0.000 0.000 0.250 49 T C 2.009 176.700 174.700 -0.016 0.000 1.033 49 T CA 0.759 62.872 62.100 0.021 0.000 1.145 49 T CB -0.331 68.561 68.868 0.039 0.000 0.866 49 T HN 0.158 nan 8.240 nan 0.000 0.434 50 R N 0.622 121.098 120.500 -0.039 0.000 2.062 50 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 50 R C 2.389 178.637 176.300 -0.088 0.000 1.136 50 R CA 1.404 57.479 56.100 -0.042 0.000 0.948 50 R CB -0.488 29.797 30.300 -0.025 0.000 0.845 50 R HN 0.345 nan 8.270 nan 0.000 0.430 51 V N 0.916 120.690 119.914 -0.234 0.000 2.302 51 V HA -0.155 3.964 4.120 -0.000 0.000 0.243 51 V C 2.221 178.175 176.094 -0.233 0.000 1.036 51 V CA 1.406 63.516 62.300 -0.317 0.000 1.020 51 V CB -0.305 31.043 31.823 -0.791 0.000 0.657 51 V HN 0.326 nan 8.190 nan 0.000 0.453 52 L N 0.227 121.235 121.223 -0.357 0.000 2.509 52 L HA 0.277 4.617 4.340 -0.000 0.000 0.222 52 L C 1.691 178.653 176.870 0.153 0.000 1.123 52 L CA 0.903 55.694 54.840 -0.082 0.000 0.856 52 L CB -0.343 41.649 42.059 -0.111 0.000 0.985 52 L HN 0.644 nan 8.230 nan 0.000 0.456 53 G N 0.416 109.269 108.800 0.089 0.000 2.147 53 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.244 53 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.244 53 G C 0.253 175.236 174.900 0.138 0.000 1.005 53 G CA 0.060 45.258 45.100 0.164 0.000 0.713 53 G HN 0.208 nan 8.290 nan 0.000 0.515 54 M N 0.114 119.673 119.600 -0.069 0.000 2.197 54 M HA 0.472 4.952 4.480 -0.000 0.000 0.305 54 M C 0.539 176.802 176.300 -0.062 0.000 1.162 54 M CA 0.312 55.437 55.300 -0.292 0.000 1.099 54 M CB 0.890 33.275 32.600 -0.359 0.000 1.430 54 M HN 0.101 nan 8.290 nan 0.000 0.481 55 T N 1.928 116.461 114.554 -0.035 0.000 2.807 55 T HA 0.418 4.768 4.350 -0.000 0.000 0.279 55 T C -0.873 173.873 174.700 0.077 0.000 0.993 55 T CA -0.681 61.451 62.100 0.054 0.000 0.970 55 T CB 1.241 70.171 68.868 0.103 0.000 0.950 55 T HN 0.405 nan 8.240 nan 0.000 0.441 56 L N 5.686 126.969 121.223 0.101 0.000 2.485 56 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 56 L C 0.914 177.888 176.870 0.173 0.000 1.124 56 L CA 0.172 55.098 54.840 0.143 0.000 0.888 56 L CB -0.402 41.749 42.059 0.154 0.000 1.217 56 L HN 0.761 nan 8.230 nan 0.000 0.464 57 I N 1.150 121.847 120.570 0.212 0.000 3.941 57 I HA 0.374 4.544 4.170 -0.000 0.000 0.321 57 I C 0.072 176.333 176.117 0.241 0.000 1.284 57 I CA -0.111 61.344 61.300 0.258 0.000 1.226 57 I CB 0.228 38.428 38.000 0.333 0.000 1.045 57 I HN 0.654 nan 8.210 nan 0.000 0.420 58 Q N 2.177 122.132 119.800 0.259 0.000 2.468 58 Q HA 0.396 4.736 4.340 -0.000 0.000 0.263 58 Q C -1.602 174.571 176.000 0.289 0.000 0.979 58 Q CA -0.627 55.312 55.803 0.227 0.000 0.932 58 Q CB 1.650 30.461 28.738 0.122 0.000 1.462 58 Q HN 0.291 nan 8.270 nan 0.000 0.403 59 K N 2.865 123.354 120.400 0.147 0.000 2.426 59 K HA 0.774 5.094 4.320 -0.000 0.000 0.254 59 K C -1.629 174.945 176.600 -0.043 0.000 0.936 59 K CA -0.559 55.726 56.287 -0.004 0.000 0.801 59 K CB 1.108 33.591 32.500 -0.029 0.000 1.139 59 K HN 0.768 nan 8.250 nan 0.000 0.424 60 C N 3.167 122.418 119.300 -0.083 0.000 2.441 60 C HA 0.498 4.958 4.460 -0.000 0.000 0.318 60 C C -0.958 173.822 174.990 -0.350 0.000 1.222 60 C CA -0.979 57.931 59.018 -0.180 0.000 1.474 60 C CB 0.967 28.677 27.740 -0.051 0.000 2.125 60 C HN 0.796 nan 8.230 nan 0.000 0.479 61 D N 1.215 121.326 120.400 -0.482 0.000 2.185 61 D HA 0.457 5.097 4.640 -0.000 0.000 0.247 61 D C -1.089 174.707 176.300 -0.839 0.000 1.027 61 D CA -0.093 53.673 54.000 -0.390 0.000 0.861 61 D CB 1.648 42.409 40.800 -0.065 0.000 1.202 61 D HN 0.413 nan 8.370 nan 0.000 0.453 62 F N 1.985 121.649 119.950 -0.477 0.000 2.564 62 F HA 0.227 4.754 4.527 -0.000 0.000 0.361 62 F C -1.481 173.941 175.800 -0.629 0.000 1.161 62 F CA -1.685 55.953 58.000 -0.604 0.000 1.198 62 F CB 1.608 39.998 39.000 -1.018 0.000 1.424 62 F HN 0.111 nan 8.300 nan 0.000 0.517 63 P HA -0.212 nan 4.420 nan 0.000 0.216 63 P C 1.751 178.887 177.300 -0.273 0.000 1.150 63 P CA 1.514 64.449 63.100 -0.275 0.000 0.843 63 P CB 0.518 32.227 31.700 0.014 0.000 0.787 64 I N -1.136 119.341 120.570 -0.155 0.000 2.315 64 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 64 I C 2.327 178.371 176.117 -0.123 0.000 1.117 64 I CA 1.505 62.745 61.300 -0.099 0.000 1.404 64 I CB -1.264 36.712 38.000 -0.040 0.000 1.071 64 I HN 0.020 nan 8.210 nan 0.000 0.419 65 M N -0.265 119.243 119.600 -0.155 0.000 2.495 65 M HA 0.078 4.558 4.480 -0.000 0.000 0.237 65 M C 0.061 176.257 176.300 -0.172 0.000 1.131 65 M CA 0.133 55.390 55.300 -0.072 0.000 1.032 65 M CB 0.181 32.846 32.600 0.109 0.000 1.513 65 M HN 0.032 nan 8.290 nan 0.000 0.488 66 K N 1.517 121.572 120.400 -0.575 0.000 3.244 66 K HA -0.190 4.129 4.320 -0.000 0.000 0.270 66 K C -1.053 174.922 176.600 -1.042 0.000 1.016 66 K CA 0.728 56.376 56.287 -1.066 0.000 0.754 66 K CB -2.076 30.176 32.500 -0.413 0.000 1.326 66 K HN 0.524 nan 8.250 nan 0.000 0.465 67 F N -3.212 116.126 119.950 -1.021 0.000 2.686 67 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 67 F C -0.555 175.244 175.800 -0.003 0.000 1.128 67 F CA -0.971 56.761 58.000 -0.447 0.000 0.946 67 F CB 1.489 40.379 39.000 -0.184 0.000 1.336 67 F HN -0.177 nan 8.300 nan 0.000 0.457 68 S N 1.370 117.318 115.700 0.413 0.000 2.634 68 S HA 0.821 5.291 4.470 -0.000 0.000 0.296 68 S C -1.276 173.490 174.600 0.276 0.000 1.104 68 S CA -0.883 57.480 58.200 0.272 0.000 0.920 68 S CB 1.978 65.320 63.200 0.238 0.000 1.111 68 S HN 0.668 nan 8.310 nan 0.000 0.493 69 L N 2.069 123.304 121.223 0.020 0.000 2.356 69 L HA 0.529 4.868 4.340 -0.000 0.000 0.277 69 L C -1.730 174.898 176.870 -0.402 0.000 0.996 69 L CA -0.647 54.144 54.840 -0.083 0.000 0.822 69 L CB 1.085 43.179 42.059 0.058 0.000 1.256 69 L HN 0.659 nan 8.230 nan 0.000 0.413 70 Y N 2.587 122.748 120.300 -0.233 0.000 2.334 70 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 70 Y C -0.446 175.262 175.900 -0.321 0.000 0.960 70 Y CA -0.458 57.557 58.100 -0.142 0.000 1.164 70 Y CB 1.219 39.657 38.460 -0.036 0.000 1.155 70 Y HN 0.292 nan 8.280 nan 0.000 0.478 71 F N 4.416 124.440 119.950 0.123 0.000 2.410 71 F HA 0.590 5.117 4.527 -0.000 0.000 0.349 71 F C -0.417 175.404 175.800 0.035 0.000 1.117 71 F CA -0.712 57.317 58.000 0.049 0.000 1.104 71 F CB 0.751 39.767 39.000 0.027 0.000 1.122 71 F HN 0.207 nan 8.300 nan 0.000 0.483 72 L N 3.160 124.436 121.223 0.089 0.000 2.354 72 L HA 0.955 5.295 4.340 -0.000 0.000 0.269 72 L C -0.408 176.434 176.870 -0.046 0.000 1.005 72 L CA -0.640 54.202 54.840 0.003 0.000 0.819 72 L CB 2.087 44.082 42.059 -0.107 0.000 1.311 72 L HN 0.783 nan 8.230 nan 0.000 0.423 73 A N 0.860 123.636 122.820 -0.074 0.000 2.601 73 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 73 A C -1.998 175.513 177.584 -0.122 0.000 1.075 73 A CA -0.510 51.470 52.037 -0.094 0.000 0.671 73 A CB 0.785 19.769 19.000 -0.028 0.000 1.277 73 A HN 0.455 nan 8.150 nan 0.000 0.417 74 Y N 1.726 122.058 120.300 0.055 0.000 2.636 74 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 74 Y C 0.434 176.377 175.900 0.072 0.000 1.169 74 Y CA 0.429 58.568 58.100 0.065 0.000 1.498 74 Y CB 0.323 38.816 38.460 0.055 0.000 1.362 74 Y HN 0.488 nan 8.280 nan 0.000 0.494 75 E N 0.831 121.160 120.200 0.215 0.000 2.367 75 E HA 0.131 4.481 4.350 -0.000 0.000 0.273 75 E C -1.320 175.411 176.600 0.219 0.000 0.903 75 E CA -0.972 55.565 56.400 0.228 0.000 0.764 75 E CB 2.138 32.013 29.700 0.292 0.000 1.252 75 E HN 0.372 nan 8.360 nan 0.000 0.446 76 D N 1.603 122.129 120.400 0.209 0.000 2.383 76 D HA -0.034 4.606 4.640 -0.000 0.000 0.252 76 D C 0.865 177.247 176.300 0.136 0.000 1.166 76 D CA 0.129 54.217 54.000 0.146 0.000 0.879 76 D CB 0.889 41.756 40.800 0.112 0.000 1.164 76 D HN 0.421 nan 8.370 nan 0.000 0.462 77 K N 3.727 124.185 120.400 0.097 0.000 2.442 77 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 77 K C 0.505 177.103 176.600 -0.003 0.000 1.042 77 K CA 0.610 56.935 56.287 0.063 0.000 0.958 77 K CB 0.099 32.636 32.500 0.062 0.000 0.766 77 K HN 0.255 nan 8.250 nan 0.000 0.474 78 N N 1.557 120.254 118.700 -0.005 0.000 2.457 78 N HA -0.082 4.657 4.740 -0.000 0.000 0.180 78 N C 0.368 175.814 175.510 -0.107 0.000 1.050 78 N CA 0.819 53.843 53.050 -0.043 0.000 0.906 78 N CB 0.093 38.569 38.487 -0.018 0.000 0.968 78 N HN 0.298 nan 8.380 nan 0.000 0.445 79 D N 0.439 120.766 120.400 -0.122 0.000 2.340 79 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 79 D C 0.393 176.217 176.300 -0.792 0.000 1.039 79 D CA 0.041 53.877 54.000 -0.272 0.000 0.866 79 D CB 0.444 41.250 40.800 0.009 0.000 0.913 79 D HN 0.261 nan 8.370 nan 0.000 0.523 80 I N 2.685 122.878 120.570 -0.628 0.000 2.494 80 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 80 I C -1.949 173.833 176.117 -0.559 0.000 1.106 80 I CA -1.574 59.259 61.300 -0.778 0.000 1.369 80 I CB 0.476 38.311 38.000 -0.275 0.000 1.410 80 I HN -0.323 nan 8.210 nan 0.000 0.523 81 P HA -0.034 nan 4.420 nan 0.000 0.267 81 P C 0.294 177.473 177.300 -0.201 0.000 1.201 81 P CA -0.083 62.806 63.100 -0.351 0.000 0.775 81 P CB 0.631 32.163 31.700 -0.281 0.000 0.854 82 K N 1.093 121.411 120.400 -0.137 0.000 2.128 82 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 82 K C 0.677 177.239 176.600 -0.062 0.000 1.050 82 K CA 0.968 57.202 56.287 -0.088 0.000 0.966 82 K CB -0.281 32.175 32.500 -0.072 0.000 0.759 82 K HN 0.652 nan 8.250 nan 0.000 0.454 83 E N 1.593 121.759 120.200 -0.057 0.000 2.354 83 E HA 0.046 4.396 4.350 -0.000 0.000 0.269 83 E C 0.873 177.455 176.600 -0.030 0.000 1.036 83 E CA -0.183 56.195 56.400 -0.037 0.000 0.876 83 E CB 1.337 31.020 29.700 -0.030 0.000 1.009 83 E HN -0.089 nan 8.360 nan 0.000 0.416 84 K N 2.525 122.911 120.400 -0.022 0.000 2.000 84 K HA -0.282 4.038 4.320 -0.000 0.000 0.218 84 K C 0.911 177.505 176.600 -0.010 0.000 1.053 84 K CA 2.364 58.641 56.287 -0.017 0.000 0.946 84 K CB -0.230 32.259 32.500 -0.018 0.000 0.723 84 K HN 0.666 nan 8.250 nan 0.000 0.446 85 D N 0.212 120.606 120.400 -0.009 0.000 2.149 85 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 85 D C 1.853 178.158 176.300 0.009 0.000 0.990 85 D CA 1.115 55.114 54.000 -0.002 0.000 0.839 85 D CB -0.163 40.635 40.800 -0.003 0.000 0.948 85 D HN 0.443 nan 8.370 nan 0.000 0.460 86 E N 0.720 120.924 120.200 0.006 0.000 2.051 86 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 86 E C 1.980 178.611 176.600 0.051 0.000 0.991 86 E CA 0.964 57.376 56.400 0.019 0.000 0.799 86 E CB 0.107 29.799 29.700 -0.013 0.000 0.748 86 E HN 0.095 nan 8.360 nan 0.000 0.449 87 K N 0.461 120.876 120.400 0.024 0.000 2.057 87 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 87 K C 2.144 178.812 176.600 0.114 0.000 1.049 87 K CA 1.503 57.828 56.287 0.063 0.000 0.931 87 K CB -0.149 32.358 32.500 0.012 0.000 0.714 87 K HN 0.151 nan 8.250 nan 0.000 0.440 88 I N 1.021 121.616 120.570 0.042 0.000 2.127 88 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 88 I C 2.510 178.627 176.117 -0.001 0.000 1.075 88 I CA 1.413 62.711 61.300 -0.004 0.000 1.334 88 I CB -0.401 37.585 38.000 -0.024 0.000 1.040 88 I HN 0.278 nan 8.210 nan 0.000 0.405 89 A N -0.230 122.611 122.820 0.036 0.000 1.933 89 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 89 A C 2.112 179.737 177.584 0.069 0.000 1.175 89 A CA 1.624 53.680 52.037 0.032 0.000 0.628 89 A CB -1.200 17.828 19.000 0.046 0.000 0.814 89 A HN 0.684 nan 8.150 nan 0.000 0.444 90 W N 0.482 121.745 121.300 -0.061 0.000 2.381 90 W HA -0.040 4.620 4.660 -0.000 0.000 0.301 90 W C 2.406 178.883 176.519 -0.070 0.000 1.205 90 W CA 2.035 59.350 57.345 -0.050 0.000 1.285 90 W CB -0.130 29.310 29.460 -0.034 0.000 1.133 90 W HN 0.323 nan 8.180 nan 0.000 0.521 91 A N 0.003 122.898 122.820 0.126 0.000 1.969 91 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 91 A C 1.923 179.315 177.584 -0.320 0.000 1.169 91 A CA 1.473 53.435 52.037 -0.126 0.000 0.635 91 A CB -0.909 18.086 19.000 -0.009 0.000 0.810 91 A HN 0.373 nan 8.150 nan 0.000 0.445 92 L N 0.377 121.430 121.223 -0.283 0.000 2.599 92 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 92 L C 1.353 178.099 176.870 -0.206 0.000 1.141 92 L CA 0.829 55.500 54.840 -0.282 0.000 0.877 92 L CB 0.058 41.977 42.059 -0.233 0.000 1.009 92 L HN 0.486 nan 8.230 nan 0.000 0.447 93 S N -2.050 113.511 115.700 -0.232 0.000 2.663 93 S HA 0.273 4.743 4.470 -0.000 0.000 0.243 93 S C 0.489 174.930 174.600 -0.266 0.000 1.009 93 S CA -0.730 57.351 58.200 -0.199 0.000 0.988 93 S CB 0.182 63.298 63.200 -0.140 0.000 0.896 93 S HN 0.080 nan 8.310 nan 0.000 0.502 94 R N 2.270 122.562 120.500 -0.347 0.000 2.357 94 R HA 0.459 4.798 4.340 -0.000 0.000 0.296 94 R C -0.012 176.180 176.300 -0.180 0.000 1.052 94 R CA -0.288 55.601 56.100 -0.352 0.000 0.988 94 R CB 0.546 30.564 30.300 -0.469 0.000 1.025 94 R HN 0.339 nan 8.270 nan 0.000 0.469 95 K N 0.873 121.201 120.400 -0.120 0.000 2.219 95 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 95 K C 0.195 176.777 176.600 -0.030 0.000 1.008 95 K CA 0.465 56.719 56.287 -0.056 0.000 0.928 95 K CB 0.575 33.060 32.500 -0.024 0.000 0.983 95 K HN 0.725 nan 8.250 nan 0.000 0.484 96 A N 0.950 123.769 122.820 -0.002 0.000 2.610 96 A HA -0.157 4.163 4.320 -0.000 0.000 0.299 96 A C 0.251 177.846 177.584 0.019 0.000 1.487 96 A CA 1.228 53.281 52.037 0.028 0.000 0.743 96 A CB -2.442 16.597 19.000 0.064 0.000 1.070 96 A HN 0.740 nan 8.150 nan 0.000 0.439 97 T N -1.885 112.670 114.554 0.000 0.000 2.929 97 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 97 T C -0.312 174.384 174.700 -0.007 0.000 1.014 97 T CA -0.431 61.672 62.100 0.005 0.000 1.051 97 T CB 1.608 70.501 68.868 0.041 0.000 1.028 97 T HN 1.565 nan 8.240 nan 0.000 0.485 98 L N 2.080 123.271 121.223 -0.053 0.000 2.305 98 L HA 0.567 4.906 4.340 -0.000 0.000 0.284 98 L C -0.223 176.543 176.870 -0.175 0.000 1.013 98 L CA -0.439 54.311 54.840 -0.149 0.000 0.819 98 L CB 1.276 43.172 42.059 -0.272 0.000 1.227 98 L HN 0.929 nan 8.230 nan 0.000 0.417 99 E N 5.731 125.801 120.200 -0.217 0.000 2.151 99 E HA 0.464 4.814 4.350 -0.000 0.000 0.275 99 E C -1.687 174.720 176.600 -0.322 0.000 0.936 99 E CA -0.623 55.552 56.400 -0.375 0.000 0.777 99 E CB 1.024 30.508 29.700 -0.360 0.000 1.108 99 E HN 0.693 nan 8.360 nan 0.000 0.401 100 L N 3.747 124.812 121.223 -0.262 0.000 2.313 100 L HA 0.392 4.732 4.340 -0.000 0.000 0.283 100 L C -0.207 176.667 176.870 0.007 0.000 1.013 100 L CA -0.802 53.968 54.840 -0.117 0.000 0.816 100 L CB 1.911 43.946 42.059 -0.040 0.000 1.236 100 L HN 0.477 nan 8.230 nan 0.000 0.419 101 T N 1.449 115.989 114.554 -0.023 0.000 2.749 101 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 101 T C -0.517 174.317 174.700 0.223 0.000 0.970 101 T CA -0.225 61.917 62.100 0.069 0.000 0.980 101 T CB 0.344 69.143 68.868 -0.114 0.000 0.924 101 T HN 0.453 nan 8.240 nan 0.000 0.456 102 H N 4.471 123.722 119.070 0.301 0.000 2.551 102 H HA 0.280 4.836 4.556 -0.000 0.000 0.321 102 H C -0.679 174.907 175.328 0.429 0.000 1.028 102 H CA -0.953 55.316 56.048 0.368 0.000 1.215 102 H CB 0.542 30.585 29.762 0.468 0.000 1.414 102 H HN 0.427 nan 8.280 nan 0.000 0.480 103 N N 5.667 124.513 118.700 0.243 0.000 2.406 103 N HA -0.037 4.703 4.740 -0.000 0.000 0.251 103 N C -0.387 175.140 175.510 0.028 0.000 1.069 103 N CA -0.310 52.812 53.050 0.121 0.000 0.947 103 N CB 0.506 39.083 38.487 0.150 0.000 1.111 103 N HN 0.462 nan 8.380 nan 0.000 0.497 104 W N 1.293 122.397 121.300 -0.328 0.000 2.409 104 W HA 0.118 4.778 4.660 -0.000 0.000 0.338 104 W C 1.524 178.016 176.519 -0.045 0.000 1.273 104 W CA 0.414 57.585 57.345 -0.291 0.000 1.299 104 W CB -0.624 28.765 29.460 -0.119 0.000 1.192 104 W HN 0.825 nan 8.180 nan 0.000 0.565 105 G N 0.583 109.535 108.800 0.252 0.000 2.232 105 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.226 105 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.226 105 G C 1.127 176.123 174.900 0.161 0.000 0.996 105 G CA 0.718 45.928 45.100 0.184 0.000 0.626 105 G HN 0.696 nan 8.290 nan 0.000 0.509 106 T N -0.460 114.218 114.554 0.206 0.000 2.867 106 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 106 T C 1.807 176.570 174.700 0.106 0.000 1.057 106 T CA 1.928 64.110 62.100 0.136 0.000 1.136 106 T CB -0.236 68.729 68.868 0.162 0.000 0.874 106 T HN 0.436 nan 8.240 nan 0.000 0.466 107 E N 1.909 122.199 120.200 0.149 0.000 2.160 107 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 107 E C 1.791 178.420 176.600 0.048 0.000 0.991 107 E CA 1.407 57.853 56.400 0.077 0.000 0.810 107 E CB -0.300 29.436 29.700 0.060 0.000 0.742 107 E HN 0.624 nan 8.360 nan 0.000 0.466 108 D N 0.383 120.818 120.400 0.058 0.000 2.347 108 D HA -0.056 4.583 4.640 -0.000 0.000 0.213 108 D C 0.007 176.321 176.300 0.023 0.000 0.985 108 D CA 0.511 54.533 54.000 0.036 0.000 0.879 108 D CB -0.022 40.803 40.800 0.041 0.000 0.919 108 D HN 0.072 nan 8.370 nan 0.000 0.526 109 D N 1.375 121.786 120.400 0.018 0.000 2.396 109 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 109 D C 1.245 177.535 176.300 -0.016 0.000 1.121 109 D CA -0.272 53.728 54.000 -0.000 0.000 0.853 109 D CB 0.937 41.733 40.800 -0.006 0.000 1.043 109 D HN 0.156 nan 8.370 nan 0.000 0.500 110 E N 1.176 121.369 120.200 -0.013 0.000 2.347 110 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 110 E C 1.047 177.632 176.600 -0.026 0.000 1.008 110 E CA 0.936 57.326 56.400 -0.017 0.000 0.852 110 E CB -0.204 29.489 29.700 -0.011 0.000 0.783 110 E HN 0.428 nan 8.360 nan 0.000 0.505 111 T N -2.181 112.356 114.554 -0.028 0.000 3.081 111 T HA -0.057 4.293 4.350 -0.000 0.000 0.255 111 T C 1.025 175.692 174.700 -0.055 0.000 1.113 111 T CA -0.236 61.844 62.100 -0.034 0.000 1.082 111 T CB 0.275 69.127 68.868 -0.027 0.000 0.939 111 T HN 0.011 nan 8.240 nan 0.000 0.506 112 Q N 2.442 122.198 119.800 -0.072 0.000 2.299 112 Q HA 0.458 4.798 4.340 -0.000 0.000 0.246 112 Q C -0.802 175.097 176.000 -0.168 0.000 0.935 112 Q CA 0.036 55.761 55.803 -0.128 0.000 0.887 112 Q CB 1.369 30.020 28.738 -0.144 0.000 1.223 112 Q HN 0.592 nan 8.270 nan 0.000 0.439 113 S N 2.530 118.087 115.700 -0.239 0.000 2.556 113 S HA 0.408 4.878 4.470 -0.000 0.000 0.280 113 S C -1.460 172.984 174.600 -0.260 0.000 1.141 113 S CA -0.829 57.224 58.200 -0.244 0.000 0.883 113 S CB 0.223 63.358 63.200 -0.109 0.000 1.103 113 S HN 0.415 nan 8.310 nan 0.000 0.453 114 Y N 2.075 122.361 120.300 -0.023 0.000 2.301 114 Y HA 0.437 4.987 4.550 -0.000 0.000 0.328 114 Y C 1.159 177.044 175.900 -0.026 0.000 1.242 114 Y CA -0.204 57.890 58.100 -0.010 0.000 1.323 114 Y CB 0.574 39.029 38.460 -0.009 0.000 1.266 114 Y HN 0.822 nan 8.280 nan 0.000 0.527 115 H N 3.087 122.236 119.070 0.132 0.000 2.489 115 H HA 0.106 4.662 4.556 -0.000 0.000 0.322 115 H C 0.196 175.561 175.328 0.062 0.000 1.091 115 H CA -0.530 55.547 56.048 0.049 0.000 1.291 115 H CB 1.106 30.904 29.762 0.060 0.000 1.436 115 H HN 0.844 nan 8.280 nan 0.000 0.480 116 N N 3.300 121.750 118.700 -0.417 0.000 2.467 116 N HA 0.021 4.761 4.740 -0.000 0.000 0.184 116 N C 1.291 176.721 175.510 -0.132 0.000 1.106 116 N CA 0.715 53.666 53.050 -0.165 0.000 0.892 116 N CB 0.237 38.629 38.487 -0.157 0.000 0.969 116 N HN 0.878 nan 8.380 nan 0.000 0.454 117 G N -0.033 108.466 108.800 -0.501 0.000 2.179 117 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 117 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 117 G C 0.584 175.322 174.900 -0.270 0.000 0.977 117 G CA 0.313 45.318 45.100 -0.158 0.000 0.641 117 G HN 0.473 nan 8.290 nan 0.000 0.533 118 N N 0.486 118.902 118.700 -0.473 0.000 2.270 118 N HA 0.205 4.945 4.740 -0.000 0.000 0.198 118 N C 0.662 176.016 175.510 -0.260 0.000 1.117 118 N CA 0.985 53.706 53.050 -0.548 0.000 0.845 118 N CB 0.702 38.456 38.487 -1.222 0.000 0.980 118 N HN 0.818 nan 8.380 nan 0.000 0.486 119 S N -0.594 115.039 115.700 -0.111 0.000 2.595 119 S HA 0.361 4.831 4.470 -0.000 0.000 0.281 119 S C -0.915 173.783 174.600 0.163 0.000 1.117 119 S CA -0.966 57.260 58.200 0.042 0.000 0.873 119 S CB 2.154 65.401 63.200 0.078 0.000 1.108 119 S HN -0.158 nan 8.310 nan 0.000 0.477 120 D N 3.227 123.684 120.400 0.094 0.000 2.525 120 D HA 0.215 4.855 4.640 -0.000 0.000 0.235 120 D C -1.931 174.380 176.300 0.019 0.000 1.137 120 D CA -0.030 54.005 54.000 0.059 0.000 0.868 120 D CB 0.189 40.999 40.800 0.017 0.000 1.180 120 D HN 0.462 nan 8.370 nan 0.000 0.465 121 P HA 0.239 nan 4.420 nan 0.000 0.292 121 P C -0.230 177.139 177.300 0.115 0.000 1.287 121 P CA -0.507 62.596 63.100 0.004 0.000 0.800 121 P CB 1.305 32.977 31.700 -0.048 0.000 0.945 122 R N 1.163 121.707 120.500 0.074 0.000 2.577 122 R HA 0.663 5.003 4.340 -0.000 0.000 0.269 122 R C 0.955 177.282 176.300 0.045 0.000 1.084 122 R CA -0.179 55.955 56.100 0.055 0.000 1.163 122 R CB 0.821 31.109 30.300 -0.019 0.000 1.100 122 R HN 0.740 nan 8.270 nan 0.000 0.547 123 G N 1.050 109.872 108.800 0.035 0.000 3.431 123 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.152 123 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.152 123 G C -1.007 173.912 174.900 0.032 0.000 1.206 123 G CA -0.543 44.584 45.100 0.045 0.000 1.462 123 G HN 0.466 nan 8.290 nan 0.000 0.729 124 F N 2.867 122.777 119.950 -0.068 0.000 2.628 124 F HA 0.454 4.981 4.527 -0.000 0.000 0.362 124 F C 1.225 176.939 175.800 -0.143 0.000 1.148 124 F CA 1.365 59.305 58.000 -0.100 0.000 1.352 124 F CB 1.499 40.452 39.000 -0.078 0.000 1.081 124 F HN 0.398 nan 8.300 nan 0.000 0.605 125 G N 3.409 111.561 108.800 -1.080 0.000 2.834 125 G HA2 0.176 4.136 3.960 -0.000 0.000 0.198 125 G HA3 0.176 4.136 3.960 -0.000 0.000 0.198 125 G C -0.337 173.984 174.900 -0.966 0.000 1.070 125 G CA 0.575 45.152 45.100 -0.872 0.000 0.771 125 G HN 0.963 nan 8.290 nan 0.000 0.601 126 H N -0.977 117.383 119.070 -1.185 0.000 2.969 126 H HA 0.371 4.927 4.556 -0.000 0.000 0.304 126 H C -1.267 173.981 175.328 -0.133 0.000 1.400 126 H CA -0.833 54.965 56.048 -0.416 0.000 1.182 126 H CB 0.573 30.454 29.762 0.198 0.000 1.865 126 H HN 0.259 nan 8.280 nan 0.000 0.512 127 I N -0.544 120.253 120.570 0.379 0.000 2.924 127 I HA 0.888 5.058 4.170 -0.000 0.000 0.316 127 I C 0.019 176.357 176.117 0.367 0.000 1.014 127 I CA -0.971 60.531 61.300 0.337 0.000 1.106 127 I CB 2.080 40.260 38.000 0.301 0.000 1.311 127 I HN 0.745 nan 8.210 nan 0.000 0.502 128 G N 3.542 112.501 108.800 0.265 0.000 2.731 128 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 128 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 128 G C -1.277 173.709 174.900 0.143 0.000 1.424 128 G CA -0.465 44.745 45.100 0.183 0.000 1.029 128 G HN 0.386 nan 8.290 nan 0.000 0.518 129 I N 1.330 121.964 120.570 0.106 0.000 2.412 129 I HA 0.633 4.803 4.170 -0.000 0.000 0.296 129 I C 0.492 176.630 176.117 0.034 0.000 0.987 129 I CA -1.322 60.042 61.300 0.107 0.000 1.180 129 I CB 1.452 39.541 38.000 0.149 0.000 1.340 129 I HN 0.593 nan 8.210 nan 0.000 0.455 130 A N 6.815 129.638 122.820 0.005 0.000 2.288 130 A HA 0.756 5.076 4.320 -0.000 0.000 0.320 130 A C -0.312 177.242 177.584 -0.049 0.000 1.217 130 A CA -0.449 51.576 52.037 -0.021 0.000 0.840 130 A CB 1.033 20.023 19.000 -0.016 0.000 1.179 130 A HN 0.622 nan 8.150 nan 0.000 0.504 131 V N 0.444 120.333 119.914 -0.041 0.000 3.001 131 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 131 V C -2.341 173.727 176.094 -0.043 0.000 1.099 131 V CA -1.849 60.420 62.300 -0.050 0.000 0.989 131 V CB 1.694 33.495 31.823 -0.038 0.000 1.040 131 V HN 0.552 nan 8.190 nan 0.000 0.434 132 P HA 0.112 nan 4.420 nan 0.000 0.222 132 P C -0.143 177.148 177.300 -0.016 0.000 1.153 132 P CA 1.195 64.278 63.100 -0.028 0.000 0.798 132 P CB 0.235 31.917 31.700 -0.030 0.000 0.796 133 D N -0.941 119.444 120.400 -0.025 0.000 2.478 133 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 133 D C 0.969 177.245 176.300 -0.040 0.000 1.364 133 D CA -0.457 53.542 54.000 -0.000 0.000 0.987 133 D CB 1.656 42.463 40.800 0.012 0.000 1.328 133 D HN -0.367 nan 8.370 nan 0.000 0.584 134 V N 3.796 123.666 119.914 -0.073 0.000 2.407 134 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 134 V C 1.675 177.612 176.094 -0.262 0.000 1.055 134 V CA 1.579 63.759 62.300 -0.200 0.000 1.049 134 V CB -0.718 30.915 31.823 -0.316 0.000 0.662 134 V HN 0.586 nan 8.190 nan 0.000 0.455 135 Y N 1.048 121.322 120.300 -0.044 0.000 2.200 135 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 135 Y C 2.915 178.767 175.900 -0.080 0.000 1.137 135 Y CA 1.728 59.799 58.100 -0.050 0.000 1.163 135 Y CB -0.741 37.694 38.460 -0.042 0.000 0.988 135 Y HN 0.389 nan 8.280 nan 0.000 0.518 136 S N -0.059 115.665 115.700 0.040 0.000 2.406 136 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 136 S C 2.208 176.704 174.600 -0.173 0.000 1.020 136 S CA 0.657 58.831 58.200 -0.044 0.000 0.965 136 S CB -0.672 62.507 63.200 -0.034 0.000 0.798 136 S HN 0.340 nan 8.310 nan 0.000 0.488 137 A N 0.897 123.566 122.820 -0.252 0.000 1.877 137 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 137 A C 2.483 179.553 177.584 -0.857 0.000 1.186 137 A CA 1.576 53.274 52.037 -0.567 0.000 0.620 137 A CB -1.517 17.192 19.000 -0.485 0.000 0.822 137 A HN 0.721 nan 8.150 nan 0.000 0.443 138 C N -0.833 118.242 119.300 -0.374 0.000 2.446 138 C HA 0.021 4.481 4.460 -0.000 0.000 0.279 138 C C 2.610 177.633 174.990 0.056 0.000 1.366 138 C CA 1.061 60.077 59.018 -0.003 0.000 1.763 138 C CB -0.987 26.879 27.740 0.210 0.000 1.929 138 C HN 0.693 nan 8.230 nan 0.000 0.509 139 K N 1.197 121.566 120.400 -0.052 0.000 2.057 139 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 139 K C 2.349 178.944 176.600 -0.008 0.000 1.050 139 K CA 1.268 57.547 56.287 -0.014 0.000 0.935 139 K CB -0.209 32.279 32.500 -0.019 0.000 0.715 139 K HN 0.457 nan 8.250 nan 0.000 0.439 140 R N -0.304 120.137 120.500 -0.098 0.000 2.075 140 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 140 R C 2.042 178.392 176.300 0.083 0.000 1.126 140 R CA 1.544 57.608 56.100 -0.060 0.000 0.963 140 R CB -0.313 29.903 30.300 -0.141 0.000 0.858 140 R HN 0.080 nan 8.270 nan 0.000 0.435 141 F N 1.651 121.661 119.950 0.101 0.000 2.126 141 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 141 F C 2.181 178.114 175.800 0.222 0.000 1.096 141 F CA 1.343 59.413 58.000 0.117 0.000 1.255 141 F CB -0.978 38.066 39.000 0.073 0.000 0.997 141 F HN 0.161 nan 8.300 nan 0.000 0.479 142 E N -0.093 120.392 120.200 0.474 0.000 2.058 142 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 142 E C 2.119 178.832 176.600 0.187 0.000 0.997 142 E CA 1.552 58.146 56.400 0.322 0.000 0.801 142 E CB -0.257 29.516 29.700 0.121 0.000 0.746 142 E HN 0.284 nan 8.360 nan 0.000 0.450 143 E N 1.082 121.362 120.200 0.133 0.000 2.130 143 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 143 E C 1.704 178.362 176.600 0.096 0.000 0.998 143 E CA 1.073 57.525 56.400 0.088 0.000 0.806 143 E CB -0.160 29.575 29.700 0.059 0.000 0.738 143 E HN 0.227 nan 8.360 nan 0.000 0.459 144 L N -0.989 120.311 121.223 0.128 0.000 2.599 144 L HA 0.195 4.534 4.340 -0.000 0.000 0.230 144 L C 1.398 178.334 176.870 0.109 0.000 1.141 144 L CA 0.388 55.293 54.840 0.109 0.000 0.877 144 L CB -0.301 41.829 42.059 0.118 0.000 1.009 144 L HN 0.462 nan 8.230 nan 0.000 0.447 145 G N 0.043 108.921 108.800 0.131 0.000 2.136 145 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 145 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 145 G C 0.282 175.258 174.900 0.127 0.000 0.989 145 G CA 0.045 45.215 45.100 0.118 0.000 0.682 145 G HN 0.109 nan 8.290 nan 0.000 0.522 146 V N 0.975 120.981 119.914 0.153 0.000 2.673 146 V HA 0.186 4.306 4.120 -0.000 0.000 0.303 146 V C 1.161 177.271 176.094 0.027 0.000 1.046 146 V CA 0.390 62.721 62.300 0.051 0.000 1.126 146 V CB 0.966 32.739 31.823 -0.084 0.000 0.934 146 V HN 0.399 nan 8.190 nan 0.000 0.487 147 K N 4.573 124.937 120.400 -0.061 0.000 2.298 147 K HA 0.407 4.727 4.320 -0.000 0.000 0.280 147 K C -0.977 175.537 176.600 -0.143 0.000 1.032 147 K CA 0.048 56.320 56.287 -0.025 0.000 0.958 147 K CB 0.520 32.983 32.500 -0.063 0.000 0.978 147 K HN 0.375 nan 8.250 nan 0.000 0.472 148 F N 1.108 121.027 119.950 -0.052 0.000 2.480 148 F HA 0.164 4.691 4.527 -0.000 0.000 0.329 148 F C 1.166 176.879 175.800 -0.146 0.000 1.091 148 F CA -0.801 57.154 58.000 -0.074 0.000 0.972 148 F CB 1.549 40.530 39.000 -0.032 0.000 1.150 148 F HN 0.218 nan 8.300 nan 0.000 0.467 149 V N 1.063 120.926 119.914 -0.085 0.000 2.575 149 V HA 0.066 4.186 4.120 -0.000 0.000 0.242 149 V C 0.222 176.244 176.094 -0.120 0.000 1.045 149 V CA 0.906 63.028 62.300 -0.296 0.000 1.065 149 V CB -0.000 31.285 31.823 -0.897 0.000 0.717 149 V HN 0.613 nan 8.190 nan 0.000 0.467 150 K N 0.955 121.382 120.400 0.046 0.000 2.588 150 K HA 0.333 4.653 4.320 -0.000 0.000 0.250 150 K C -0.987 175.741 176.600 0.212 0.000 0.972 150 K CA -0.536 55.813 56.287 0.103 0.000 0.821 150 K CB 1.771 34.342 32.500 0.118 0.000 1.249 150 K HN 0.077 nan 8.250 nan 0.000 0.442 151 K N 3.435 123.880 120.400 0.076 0.000 2.138 151 K HA 0.188 4.508 4.320 -0.000 0.000 0.251 151 K C -1.749 174.845 176.600 -0.010 0.000 1.015 151 K CA -1.983 54.281 56.287 -0.039 0.000 0.917 151 K CB 0.617 32.939 32.500 -0.296 0.000 1.021 151 K HN 0.266 nan 8.250 nan 0.000 0.485 152 P HA -0.201 nan 4.420 nan 0.000 0.216 152 P C -0.130 177.160 177.300 -0.017 0.000 1.157 152 P CA 1.580 64.587 63.100 -0.155 0.000 0.880 152 P CB 0.196 31.584 31.700 -0.521 0.000 0.791 153 D N -1.399 119.036 120.400 0.059 0.000 2.388 153 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 153 D C -0.140 176.183 176.300 0.039 0.000 1.133 153 D CA 0.170 54.221 54.000 0.085 0.000 0.831 153 D CB -0.336 40.539 40.800 0.124 0.000 0.962 153 D HN 0.141 nan 8.370 nan 0.000 0.502 154 D N 0.242 120.653 120.400 0.020 0.000 2.302 154 D HA 0.434 5.074 4.640 -0.000 0.000 0.248 154 D C 1.446 177.764 176.300 0.029 0.000 1.094 154 D CA 0.311 54.319 54.000 0.013 0.000 0.897 154 D CB 1.229 42.029 40.800 0.001 0.000 1.200 154 D HN 0.154 nan 8.370 nan 0.000 0.429 155 G N 1.986 110.801 108.800 0.024 0.000 2.569 155 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.259 155 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.259 155 G C 0.898 175.820 174.900 0.037 0.000 1.263 155 G CA 0.534 45.652 45.100 0.031 0.000 0.928 155 G HN 0.572 nan 8.290 nan 0.000 0.572 156 K N -0.315 120.111 120.400 0.043 0.000 1.995 156 K HA 0.166 4.486 4.320 -0.000 0.000 0.207 156 K C 1.553 178.184 176.600 0.051 0.000 1.041 156 K CA 1.013 57.326 56.287 0.044 0.000 0.942 156 K CB -0.163 32.364 32.500 0.045 0.000 0.731 156 K HN 0.520 nan 8.250 nan 0.000 0.439 157 M N 3.150 122.787 119.600 0.062 0.000 2.184 157 M HA 0.107 4.587 4.480 -0.000 0.000 0.351 157 M C -0.438 175.897 176.300 0.058 0.000 1.395 157 M CA 0.084 55.421 55.300 0.062 0.000 1.117 157 M CB 1.081 33.726 32.600 0.076 0.000 1.708 157 M HN -0.049 nan 8.290 nan 0.000 0.468 158 K N 1.749 122.185 120.400 0.061 0.000 2.118 158 K HA 0.486 4.806 4.320 -0.000 0.000 0.267 158 K C 0.947 177.593 176.600 0.076 0.000 0.991 158 K CA -0.030 56.305 56.287 0.080 0.000 0.916 158 K CB 1.365 33.925 32.500 0.100 0.000 1.041 158 K HN 0.978 nan 8.250 nan 0.000 0.455 159 G N 0.554 109.394 108.800 0.065 0.000 2.141 159 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 159 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 159 G C -0.473 174.338 174.900 -0.150 0.000 0.982 159 G CA 0.341 45.418 45.100 -0.039 0.000 0.662 159 G HN 0.465 nan 8.290 nan 0.000 0.527 160 L N -0.150 121.000 121.223 -0.121 0.000 2.431 160 L HA 0.957 5.297 4.340 -0.000 0.000 0.266 160 L C -0.251 176.547 176.870 -0.121 0.000 0.978 160 L CA 0.013 54.775 54.840 -0.130 0.000 0.822 160 L CB 1.950 43.968 42.059 -0.068 0.000 1.310 160 L HN 1.074 nan 8.230 nan 0.000 0.409 161 A N 3.251 125.957 122.820 -0.191 0.000 2.479 161 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 161 A C -1.799 175.573 177.584 -0.353 0.000 1.121 161 A CA -0.421 51.562 52.037 -0.091 0.000 0.743 161 A CB 1.241 20.288 19.000 0.078 0.000 1.323 161 A HN 0.549 nan 8.150 nan 0.000 0.415 162 F N 0.680 120.598 119.950 -0.054 0.000 2.579 162 F HA 0.534 5.061 4.527 -0.000 0.000 0.325 162 F C 0.188 175.836 175.800 -0.252 0.000 1.162 162 F CA -0.383 57.508 58.000 -0.181 0.000 0.946 162 F CB 1.826 40.614 39.000 -0.353 0.000 1.211 162 F HN 0.656 nan 8.300 nan 0.000 0.447 163 I N -0.303 120.174 120.570 -0.155 0.000 3.100 163 I HA 0.723 4.893 4.170 -0.000 0.000 0.312 163 I C -1.104 174.892 176.117 -0.202 0.000 1.063 163 I CA -1.008 60.074 61.300 -0.365 0.000 1.031 163 I CB 1.940 39.581 38.000 -0.598 0.000 1.243 163 I HN 0.457 nan 8.210 nan 0.000 0.483 164 Q N 1.293 120.944 119.800 -0.247 0.000 2.375 164 Q HA 0.285 4.625 4.340 -0.000 0.000 0.271 164 Q C -1.457 174.275 176.000 -0.446 0.000 1.074 164 Q CA -0.900 54.790 55.803 -0.188 0.000 0.808 164 Q CB 2.470 31.121 28.738 -0.145 0.000 1.327 164 Q HN 0.768 nan 8.270 nan 0.000 0.441 165 D N 1.232 121.329 120.400 -0.505 0.000 2.478 165 D HA 0.160 4.800 4.640 -0.000 0.000 0.269 165 D C -1.867 174.032 176.300 -0.668 0.000 1.232 165 D CA -1.723 51.571 54.000 -1.177 0.000 1.059 165 D CB 0.088 40.448 40.800 -0.733 0.000 1.104 165 D HN 0.148 nan 8.370 nan 0.000 0.566 166 P HA -0.071 nan 4.420 nan 0.000 0.219 166 P C 0.359 177.563 177.300 -0.161 0.000 1.146 166 P CA 1.157 64.091 63.100 -0.276 0.000 0.808 166 P CB 0.126 31.718 31.700 -0.180 0.000 0.779 167 D N -2.011 118.311 120.400 -0.131 0.000 2.339 167 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 167 D C 1.370 177.514 176.300 -0.260 0.000 1.050 167 D CA 0.771 54.677 54.000 -0.156 0.000 0.856 167 D CB 0.150 40.856 40.800 -0.157 0.000 0.922 167 D HN 0.160 nan 8.370 nan 0.000 0.518 168 G N 0.998 109.684 108.800 -0.190 0.000 2.175 168 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 168 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 168 G C 0.030 174.943 174.900 0.021 0.000 0.982 168 G CA -0.345 44.694 45.100 -0.102 0.000 0.641 168 G HN 0.252 nan 8.290 nan 0.000 0.527 169 Y N -0.102 120.284 120.300 0.144 0.000 2.511 169 Y HA 0.448 4.998 4.550 -0.000 0.000 0.332 169 Y C 0.817 176.945 175.900 0.381 0.000 1.177 169 Y CA -0.726 57.541 58.100 0.278 0.000 1.422 169 Y CB 0.304 38.925 38.460 0.268 0.000 1.271 169 Y HN 0.191 nan 8.280 nan 0.000 0.550 170 W N 4.571 126.052 121.300 0.303 0.000 2.238 170 W HA 0.435 5.095 4.660 -0.000 0.000 0.321 170 W C -0.530 176.187 176.519 0.330 0.000 1.293 170 W CA -1.035 56.462 57.345 0.252 0.000 1.204 170 W CB 0.057 29.630 29.460 0.189 0.000 1.167 170 W HN 0.251 nan 8.180 nan 0.000 0.553 171 I N 2.845 123.677 120.570 0.437 0.000 2.439 171 I HA 0.113 4.283 4.170 -0.000 0.000 0.283 171 I C 0.147 176.297 176.117 0.055 0.000 1.023 171 I CA -1.045 60.427 61.300 0.286 0.000 1.100 171 I CB 1.430 39.559 38.000 0.215 0.000 1.238 171 I HN 0.289 nan 8.210 nan 0.000 0.445 172 Q N 5.984 125.732 119.800 -0.087 0.000 2.332 172 Q HA 0.332 4.672 4.340 -0.000 0.000 0.263 172 Q C -1.056 174.750 176.000 -0.324 0.000 0.979 172 Q CA -0.112 55.296 55.803 -0.657 0.000 0.885 172 Q CB 1.001 29.368 28.738 -0.618 0.000 1.218 172 Q HN 0.453 nan 8.270 nan 0.000 0.405 173 I N 5.869 126.220 120.570 -0.364 0.000 2.411 173 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 173 I C -0.715 175.301 176.117 -0.169 0.000 1.012 173 I CA -0.478 60.738 61.300 -0.140 0.000 1.119 173 I CB 0.852 38.850 38.000 -0.002 0.000 1.261 173 I HN 0.614 nan 8.210 nan 0.000 0.448 174 L N 6.546 127.705 121.223 -0.107 0.000 2.434 174 L HA 0.608 4.948 4.340 -0.000 0.000 0.260 174 L C -0.945 175.891 176.870 -0.056 0.000 0.983 174 L CA -0.330 54.454 54.840 -0.094 0.000 0.820 174 L CB 2.370 44.379 42.059 -0.084 0.000 1.361 174 L HN 0.493 nan 8.230 nan 0.000 0.410 175 N N 3.859 122.532 118.700 -0.046 0.000 2.558 175 N HA 0.466 5.206 4.740 -0.000 0.000 0.242 175 N C -2.231 173.273 175.510 -0.010 0.000 0.979 175 N CA -2.385 50.650 53.050 -0.024 0.000 0.931 175 N CB 1.738 40.218 38.487 -0.011 0.000 1.122 175 N HN 0.342 nan 8.380 nan 0.000 0.508 176 P HA -0.058 nan 4.420 nan 0.000 0.219 176 P C 0.304 177.608 177.300 0.006 0.000 1.146 176 P CA 1.035 64.136 63.100 0.002 0.000 0.808 176 P CB 0.366 32.067 31.700 0.002 0.000 0.779 177 N N -0.672 118.031 118.700 0.006 0.000 2.398 177 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 177 N C 0.498 176.017 175.510 0.016 0.000 1.122 177 N CA 0.558 53.614 53.050 0.010 0.000 0.866 177 N CB 0.012 38.504 38.487 0.007 0.000 0.970 177 N HN 0.273 nan 8.380 nan 0.000 0.462 178 K N -0.032 120.380 120.400 0.019 0.000 3.084 178 K HA 0.295 4.615 4.320 -0.000 0.000 0.210 178 K C 0.300 176.917 176.600 0.029 0.000 1.137 178 K CA -0.136 56.169 56.287 0.029 0.000 1.010 178 K CB 0.419 32.948 32.500 0.047 0.000 0.806 178 K HN -0.135 nan 8.250 nan 0.000 0.460 179 M N 0.368 119.982 119.600 0.023 0.000 2.561 179 M HA 0.114 4.594 4.480 -0.000 0.000 0.238 179 M C 1.556 177.872 176.300 0.027 0.000 1.131 179 M CA 0.393 55.708 55.300 0.025 0.000 1.046 179 M CB 0.296 32.910 32.600 0.024 0.000 1.532 179 M HN 0.340 nan 8.290 nan 0.000 0.497 180 A N -0.838 121.997 122.820 0.026 0.000 1.930 180 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 180 A C 2.000 179.601 177.584 0.028 0.000 1.176 180 A CA 1.671 53.723 52.037 0.024 0.000 0.632 180 A CB -0.814 18.198 19.000 0.020 0.000 0.819 180 A HN 0.466 nan 8.150 nan 0.000 0.445 181 T N -0.221 114.354 114.554 0.034 0.000 3.148 181 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 181 T C 1.496 176.223 174.700 0.046 0.000 1.134 181 T CA 0.658 62.782 62.100 0.040 0.000 1.051 181 T CB -0.196 68.702 68.868 0.051 0.000 0.959 181 T HN 0.227 nan 8.240 nan 0.000 0.525 182 L N 0.458 121.706 121.223 0.042 0.000 1.944 182 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 182 L C 1.018 177.914 176.870 0.044 0.000 1.075 182 L CA 1.807 56.672 54.840 0.043 0.000 0.767 182 L CB -0.271 41.811 42.059 0.038 0.000 0.890 182 L HN 0.287 nan 8.230 nan 0.000 0.434 183 M N 0.000 119.623 119.600 0.039 0.000 2.572 183 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 183 M CA 0.000 55.322 55.300 0.037 0.000 0.988 183 M CB 0.000 32.622 32.600 0.036 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411