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 3b9c_1_C DATA FIRST_RESID 3 DATA SEQUENCE PFCGHIKGGM RPGKKVLVMG IVDLNPESFA ISLTCGDSED PPADVAIELK DATA SEQUENCE AVFTDRQLLR NSCISGERGE EQSAIPYFPF IPDQPFRVEI LCEYPRFRVF DATA SEQUENCE VDGHQLFDFY HRIQTLSAID TIKINGDLQI TKLG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.373 177.300 0.121 0.000 1.155 3 P CA 0.000 63.152 63.100 0.086 0.000 0.800 3 P CB 0.000 31.729 31.700 0.048 0.000 0.726 4 F N 1.966 121.923 119.950 0.013 0.000 2.404 4 F HA 0.584 5.112 4.527 0.001 0.000 0.345 4 F C -0.571 175.238 175.800 0.015 0.000 1.110 4 F CA -0.268 57.739 58.000 0.011 0.000 1.130 4 F CB 0.718 39.722 39.000 0.006 0.000 1.129 4 F HN 0.426 nan 8.300 nan 0.000 0.500 5 C N 4.991 123.805 119.300 -0.809 0.000 2.319 5 C HA 0.789 5.250 4.460 0.000 0.000 0.323 5 C C 0.513 174.888 174.990 -1.025 0.000 1.277 5 C CA -0.745 57.873 59.018 -0.668 0.000 1.517 5 C CB 0.273 27.831 27.740 -0.304 0.000 2.206 5 C HN 1.059 nan 8.230 nan 0.000 0.486 6 G N 1.376 109.820 108.800 -0.593 0.000 2.461 6 G HA2 0.454 4.414 3.960 0.000 0.000 0.323 6 G HA3 0.454 4.414 3.960 0.000 0.000 0.323 6 G C -1.011 173.884 174.900 -0.009 0.000 1.229 6 G CA -0.110 44.865 45.100 -0.207 0.000 0.941 6 G HN 0.868 nan 8.290 nan 0.000 0.477 7 H N 1.855 120.899 119.070 -0.043 0.000 2.652 7 H HA 0.272 4.828 4.556 0.000 0.000 0.349 7 H C -0.400 174.940 175.328 0.020 0.000 1.099 7 H CA 0.207 56.246 56.048 -0.015 0.000 1.417 7 H CB 1.188 30.941 29.762 -0.016 0.000 1.457 7 H HN 0.206 nan 8.280 nan 0.000 0.568 8 I N 4.337 124.598 120.570 -0.516 0.000 2.371 8 I HA 0.120 4.291 4.170 0.000 0.000 0.282 8 I C 0.445 176.322 176.117 -0.400 0.000 1.031 8 I CA -0.617 60.509 61.300 -0.291 0.000 1.180 8 I CB 1.021 38.920 38.000 -0.168 0.000 1.336 8 I HN 0.538 nan 8.210 nan 0.000 0.467 9 K N 4.433 124.771 120.400 -0.105 0.000 2.453 9 K HA 0.412 4.732 4.320 0.000 0.000 0.280 9 K C 1.194 177.804 176.600 0.017 0.000 1.045 9 K CA 0.474 56.798 56.287 0.061 0.000 1.059 9 K CB -0.247 32.334 32.500 0.134 0.000 0.901 9 K HN 1.084 nan 8.250 nan 0.000 0.475 10 G N 1.013 109.837 108.800 0.040 0.000 2.199 10 G HA2 0.154 4.114 3.960 0.000 0.000 0.254 10 G HA3 0.154 4.114 3.960 0.000 0.000 0.254 10 G C 1.445 176.346 174.900 0.002 0.000 0.982 10 G CA 0.871 45.988 45.100 0.028 0.000 0.632 10 G HN 2.623 nan 8.290 nan 0.000 0.529 11 G N -0.420 108.355 108.800 -0.042 0.000 2.598 11 G HA2 0.081 4.041 3.960 0.000 0.000 0.244 11 G HA3 0.081 4.041 3.960 0.000 0.000 0.244 11 G C 0.017 174.918 174.900 0.003 0.000 1.302 11 G CA 0.473 45.553 45.100 -0.035 0.000 0.903 11 G HN 1.093 nan 8.290 nan 0.000 0.575 12 M N 0.823 120.439 119.600 0.027 0.000 2.444 12 M HA 0.712 5.192 4.480 0.000 0.000 0.319 12 M C 0.737 177.051 176.300 0.024 0.000 1.183 12 M CA -0.304 55.030 55.300 0.057 0.000 1.032 12 M CB 1.479 34.158 32.600 0.131 0.000 1.569 12 M HN 1.002 nan 8.290 nan 0.000 0.468 13 R N -0.076 120.445 120.500 0.034 0.000 2.692 13 R HA 0.668 5.008 4.340 0.000 0.000 0.269 13 R C -3.199 173.129 176.300 0.047 0.000 1.030 13 R CA -1.770 54.344 56.100 0.024 0.000 0.882 13 R CB 0.264 30.583 30.300 0.031 0.000 1.250 13 R HN 0.229 nan 8.270 nan 0.000 0.465 14 P HA 0.039 nan 4.420 nan 0.000 0.262 14 P C 0.583 177.928 177.300 0.075 0.000 1.182 14 P CA 1.815 64.972 63.100 0.094 0.000 0.761 14 P CB 0.750 32.540 31.700 0.150 0.000 0.795 15 G N 2.024 110.870 108.800 0.077 0.000 2.234 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 15 G C 0.276 175.213 174.900 0.062 0.000 0.997 15 G CA -0.071 45.066 45.100 0.062 0.000 0.623 15 G HN 0.640 nan 8.290 nan 0.000 0.514 16 K N 1.128 121.572 120.400 0.073 0.000 2.276 16 K HA 0.511 4.831 4.320 0.000 0.000 0.283 16 K C 0.023 176.683 176.600 0.101 0.000 1.044 16 K CA -0.347 55.985 56.287 0.074 0.000 0.944 16 K CB 0.482 33.024 32.500 0.071 0.000 1.012 16 K HN 0.188 nan 8.250 nan 0.000 0.472 17 K N 3.579 124.026 120.400 0.079 0.000 2.292 17 K HA 0.296 4.616 4.320 0.000 0.000 0.257 17 K C -1.419 175.225 176.600 0.073 0.000 0.940 17 K CA -0.789 55.549 56.287 0.085 0.000 0.811 17 K CB 1.638 34.166 32.500 0.045 0.000 1.120 17 K HN 0.331 nan 8.250 nan 0.000 0.428 18 V N 5.274 125.240 119.914 0.086 0.000 2.435 18 V HA 0.331 4.451 4.120 0.000 0.000 0.290 18 V C -0.551 175.581 176.094 0.064 0.000 1.030 18 V CA -0.952 61.388 62.300 0.065 0.000 0.881 18 V CB 1.294 33.152 31.823 0.060 0.000 0.983 18 V HN 0.635 nan 8.190 nan 0.000 0.445 19 L N 6.963 128.214 121.223 0.047 0.000 2.296 19 L HA 0.749 5.089 4.340 0.000 0.000 0.286 19 L C -0.655 176.240 176.870 0.042 0.000 1.023 19 L CA 0.099 54.964 54.840 0.042 0.000 0.812 19 L CB 1.719 43.786 42.059 0.014 0.000 1.223 19 L HN 0.424 nan 8.230 nan 0.000 0.421 20 V N 6.496 126.452 119.914 0.069 0.000 2.443 20 V HA 0.501 4.622 4.120 0.000 0.000 0.293 20 V C -0.080 176.020 176.094 0.009 0.000 1.021 20 V CA -0.425 61.912 62.300 0.062 0.000 0.848 20 V CB 1.448 33.363 31.823 0.152 0.000 0.998 20 V HN 0.818 nan 8.190 nan 0.000 0.424 21 M N 3.447 122.944 119.600 -0.172 0.000 2.436 21 M HA 0.878 5.358 4.480 0.000 0.000 0.331 21 M C 0.462 176.360 176.300 -0.671 0.000 1.135 21 M CA -0.183 54.869 55.300 -0.414 0.000 0.987 21 M CB 2.323 34.769 32.600 -0.257 0.000 1.687 21 M HN 0.821 nan 8.290 nan 0.000 0.445 22 G N 1.865 109.922 108.800 -1.239 0.000 2.554 22 G HA2 0.738 4.699 3.960 0.000 0.000 0.306 22 G HA3 0.738 4.699 3.960 0.000 0.000 0.306 22 G C -2.017 172.437 174.900 -0.743 0.000 1.320 22 G CA -0.724 43.812 45.100 -0.941 0.000 0.800 22 G HN 0.628 nan 8.290 nan 0.000 0.481 23 I N 0.557 120.966 120.570 -0.268 0.000 2.478 23 I HA 0.373 4.544 4.170 0.000 0.000 0.287 23 I C 0.051 176.223 176.117 0.092 0.000 1.042 23 I CA -0.986 60.294 61.300 -0.033 0.000 1.067 23 I CB 2.146 40.115 38.000 -0.052 0.000 1.233 23 I HN 0.232 nan 8.210 nan 0.000 0.431 24 V N 4.719 124.764 119.914 0.218 0.000 2.763 24 V HA -0.004 4.116 4.120 0.000 0.000 0.306 24 V C 0.360 176.473 176.094 0.031 0.000 1.059 24 V CA -0.049 62.329 62.300 0.131 0.000 1.138 24 V CB 0.214 32.187 31.823 0.250 0.000 0.940 24 V HN 0.619 nan 8.190 nan 0.000 0.489 25 D N 1.962 122.345 120.400 -0.029 0.000 2.362 25 D HA 0.029 4.669 4.640 0.000 0.000 0.238 25 D C 0.912 177.172 176.300 -0.065 0.000 1.212 25 D CA -0.184 53.787 54.000 -0.047 0.000 0.902 25 D CB 0.646 41.413 40.800 -0.055 0.000 1.180 25 D HN 0.413 nan 8.370 nan 0.000 0.445 26 L N 1.235 122.432 121.223 -0.044 0.000 2.093 26 L HA -0.079 4.262 4.340 0.000 0.000 0.208 26 L C 0.558 177.392 176.870 -0.059 0.000 1.085 26 L CA 1.533 56.353 54.840 -0.034 0.000 0.755 26 L CB 0.015 42.064 42.059 -0.017 0.000 0.904 26 L HN 0.271 nan 8.230 nan 0.000 0.435 27 N N 0.733 119.388 118.700 -0.075 0.000 2.886 27 N HA 0.310 5.050 4.740 0.000 0.000 0.285 27 N C -2.505 172.928 175.510 -0.129 0.000 1.706 27 N CA -0.907 52.094 53.050 -0.082 0.000 0.904 27 N CB 0.453 38.915 38.487 -0.042 0.000 1.224 27 N HN 0.246 nan 8.380 nan 0.000 0.488 28 P HA 0.226 nan 4.420 nan 0.000 0.280 28 P C 0.542 177.719 177.300 -0.205 0.000 1.244 28 P CA -0.133 62.756 63.100 -0.351 0.000 0.784 28 P CB 2.248 33.427 31.700 -0.869 0.000 0.913 29 E N 1.786 121.957 120.200 -0.049 0.000 2.045 29 E HA 0.023 4.374 4.350 0.000 0.000 0.190 29 E C 0.096 176.831 176.600 0.226 0.000 0.968 29 E CA 0.587 57.029 56.400 0.070 0.000 0.813 29 E CB 0.307 30.037 29.700 0.050 0.000 0.780 29 E HN 0.639 nan 8.360 nan 0.000 0.455 30 S N -1.063 114.767 115.700 0.217 0.000 2.565 30 S HA 0.520 4.990 4.470 0.000 0.000 0.269 30 S C -0.898 173.823 174.600 0.202 0.000 1.153 30 S CA -1.054 57.255 58.200 0.182 0.000 0.835 30 S CB 1.102 64.337 63.200 0.058 0.000 1.122 30 S HN 0.260 nan 8.310 nan 0.000 0.462 31 F N -0.919 119.098 119.950 0.112 0.000 2.643 31 F HA 1.015 5.542 4.527 0.000 0.000 0.314 31 F C -0.712 175.072 175.800 -0.026 0.000 1.096 31 F CA -1.063 56.946 58.000 0.015 0.000 0.953 31 F CB 1.184 40.164 39.000 -0.033 0.000 1.345 31 F HN 0.982 nan 8.300 nan 0.000 0.468 32 A N 1.799 124.785 122.820 0.276 0.000 2.449 32 A HA 0.859 5.180 4.320 0.000 0.000 0.302 32 A C -1.586 176.105 177.584 0.179 0.000 1.048 32 A CA -0.793 51.335 52.037 0.152 0.000 0.708 32 A CB 1.440 20.477 19.000 0.061 0.000 1.274 32 A HN 0.793 nan 8.150 nan 0.000 0.410 33 I N 1.610 122.257 120.570 0.128 0.000 2.447 33 I HA 0.434 4.604 4.170 0.000 0.000 0.287 33 I C -0.284 175.844 176.117 0.017 0.000 1.023 33 I CA -0.073 61.284 61.300 0.094 0.000 1.083 33 I CB 2.274 40.346 38.000 0.120 0.000 1.245 33 I HN 0.543 nan 8.210 nan 0.000 0.434 34 S N 6.481 122.182 115.700 0.000 0.000 2.568 34 S HA 0.697 5.167 4.470 0.000 0.000 0.293 34 S C -0.643 173.916 174.600 -0.068 0.000 1.089 34 S CA -0.746 57.419 58.200 -0.059 0.000 0.945 34 S CB 2.116 65.291 63.200 -0.041 0.000 1.077 34 S HN 0.347 nan 8.310 nan 0.000 0.485 35 L N 2.673 123.819 121.223 -0.129 0.000 2.313 35 L HA 0.685 5.025 4.340 0.000 0.000 0.283 35 L C 0.218 177.055 176.870 -0.055 0.000 1.013 35 L CA -0.435 54.342 54.840 -0.104 0.000 0.816 35 L CB 1.694 43.640 42.059 -0.188 0.000 1.236 35 L HN 0.839 nan 8.230 nan 0.000 0.419 36 T N -1.416 113.124 114.554 -0.023 0.000 2.901 36 T HA 0.412 4.763 4.350 0.000 0.000 0.293 36 T C -0.537 174.169 174.700 0.009 0.000 1.084 36 T CA -0.688 61.411 62.100 -0.002 0.000 1.008 36 T CB 1.634 70.498 68.868 -0.006 0.000 1.170 36 T HN 0.496 nan 8.240 nan 0.000 0.509 37 C N 2.612 121.924 119.300 0.021 0.000 2.158 37 C HA 0.835 5.295 4.460 0.000 0.000 0.350 37 C C 1.491 176.496 174.990 0.025 0.000 1.064 37 C CA 0.459 59.492 59.018 0.025 0.000 1.507 37 C CB -1.495 26.264 27.740 0.031 0.000 1.934 37 C HN 1.481 nan 8.230 nan 0.000 0.479 38 G N 4.288 113.107 108.800 0.031 0.000 2.829 38 G HA2 -0.113 3.847 3.960 0.000 0.000 0.628 38 G HA3 -0.113 3.847 3.960 0.000 0.000 0.628 38 G C -0.088 174.824 174.900 0.019 0.000 1.412 38 G CA 0.195 45.318 45.100 0.040 0.000 0.864 38 G HN 0.733 nan 8.290 nan 0.000 0.544 39 D N -1.132 119.275 120.400 0.012 0.000 2.440 39 D HA 0.353 4.993 4.640 0.000 0.000 0.216 39 D C 1.050 177.341 176.300 -0.015 0.000 1.150 39 D CA 0.638 54.631 54.000 -0.013 0.000 0.832 39 D CB 0.332 41.113 40.800 -0.032 0.000 0.992 39 D HN 0.682 nan 8.370 nan 0.000 0.502 40 S N 0.102 115.799 115.700 -0.005 0.000 2.552 40 S HA -0.018 4.452 4.470 0.000 0.000 0.289 40 S C 0.887 175.484 174.600 -0.005 0.000 1.304 40 S CA 0.065 58.262 58.200 -0.005 0.000 1.063 40 S CB 0.639 63.840 63.200 0.001 0.000 0.848 40 S HN 0.165 nan 8.310 nan 0.000 0.499 41 E N 1.944 122.141 120.200 -0.006 0.000 2.485 41 E HA 0.150 4.500 4.350 0.000 0.000 0.213 41 E C -0.615 175.985 176.600 0.000 0.000 0.923 41 E CA 0.118 56.516 56.400 -0.003 0.000 1.054 41 E CB 0.547 30.244 29.700 -0.006 0.000 1.077 41 E HN 0.667 nan 8.360 nan 0.000 0.509 42 D N 1.508 121.908 120.400 -0.000 0.000 2.472 42 D HA 0.202 4.842 4.640 0.000 0.000 0.248 42 D C -2.544 173.757 176.300 0.002 0.000 1.271 42 D CA -1.094 52.907 54.000 0.001 0.000 0.888 42 D CB 1.256 42.057 40.800 0.001 0.000 1.337 42 D HN -0.074 nan 8.370 nan 0.000 0.526 43 P HA 0.602 nan 4.420 nan 0.000 0.295 43 P C -2.930 174.373 177.300 0.005 0.000 1.319 43 P CA -1.768 61.335 63.100 0.005 0.000 0.940 43 P CB 1.435 33.138 31.700 0.006 0.000 1.192 44 P HA 0.125 nan 4.420 nan 0.000 0.267 44 P C -0.188 177.116 177.300 0.008 0.000 1.200 44 P CA 0.106 63.209 63.100 0.006 0.000 0.772 44 P CB 0.182 31.886 31.700 0.007 0.000 0.855 45 A N 2.476 125.300 122.820 0.006 0.000 2.466 45 A HA 0.068 4.388 4.320 0.000 0.000 0.238 45 A C 0.136 177.729 177.584 0.015 0.000 1.074 45 A CA -0.107 51.936 52.037 0.010 0.000 0.774 45 A CB -0.346 18.658 19.000 0.007 0.000 1.015 45 A HN 0.483 nan 8.150 nan 0.000 0.498 46 D N 0.555 120.968 120.400 0.021 0.000 2.493 46 D HA 0.271 4.911 4.640 0.000 0.000 0.240 46 D C -0.273 176.046 176.300 0.030 0.000 1.142 46 D CA 0.567 54.584 54.000 0.030 0.000 0.872 46 D CB 0.689 41.511 40.800 0.037 0.000 1.173 46 D HN 0.139 nan 8.370 nan 0.000 0.467 47 V N 2.590 122.524 119.914 0.034 0.000 2.347 47 V HA 0.346 4.466 4.120 0.000 0.000 0.280 47 V C 1.153 177.279 176.094 0.054 0.000 1.021 47 V CA -0.466 61.847 62.300 0.021 0.000 0.847 47 V CB 1.248 33.071 31.823 0.001 0.000 0.990 47 V HN 0.692 nan 8.190 nan 0.000 0.444 48 A N 5.221 128.078 122.820 0.062 0.000 1.898 48 A HA 0.326 4.646 4.320 0.000 0.000 0.214 48 A C 0.770 178.419 177.584 0.109 0.000 1.183 48 A CA 1.050 53.189 52.037 0.169 0.000 0.622 48 A CB 0.157 19.304 19.000 0.244 0.000 0.824 48 A HN 0.694 nan 8.150 nan 0.000 0.444 49 I N -0.686 119.783 120.570 -0.167 0.000 2.680 49 I HA 0.319 4.489 4.170 0.000 0.000 0.291 49 I C -1.688 174.222 176.117 -0.344 0.000 1.244 49 I CA -0.546 60.458 61.300 -0.494 0.000 1.042 49 I CB 1.929 39.448 38.000 -0.801 0.000 1.277 49 I HN 0.266 nan 8.210 nan 0.000 0.423 50 E N 7.538 127.546 120.200 -0.321 0.000 2.176 50 E HA 0.405 4.755 4.350 0.000 0.000 0.267 50 E C -2.009 174.471 176.600 -0.201 0.000 0.893 50 E CA -0.850 55.437 56.400 -0.188 0.000 0.761 50 E CB 2.169 31.803 29.700 -0.111 0.000 1.133 50 E HN 0.568 nan 8.360 nan 0.000 0.409 51 L N 4.753 125.909 121.223 -0.113 0.000 2.298 51 L HA 0.453 4.793 4.340 0.000 0.000 0.284 51 L C -1.135 175.701 176.870 -0.057 0.000 1.013 51 L CA -0.267 54.533 54.840 -0.068 0.000 0.824 51 L CB 1.135 43.239 42.059 0.075 0.000 1.221 51 L HN 0.470 nan 8.230 nan 0.000 0.418 52 K N 4.618 124.956 120.400 -0.105 0.000 2.339 52 K HA 0.788 5.108 4.320 0.000 0.000 0.264 52 K C -1.011 175.466 176.600 -0.205 0.000 0.986 52 K CA -0.544 55.663 56.287 -0.134 0.000 0.866 52 K CB 1.375 33.818 32.500 -0.095 0.000 1.103 52 K HN 0.794 nan 8.250 nan 0.000 0.441 53 A N 3.929 126.496 122.820 -0.422 0.000 2.276 53 A HA 0.440 4.760 4.320 0.000 0.000 0.300 53 A C -0.760 176.589 177.584 -0.391 0.000 1.235 53 A CA -0.614 51.137 52.037 -0.476 0.000 0.867 53 A CB 0.743 19.088 19.000 -1.092 0.000 1.137 53 A HN 0.464 nan 8.150 nan 0.000 0.527 54 V N 3.702 123.465 119.914 -0.251 0.000 2.384 54 V HA 0.277 4.397 4.120 0.000 0.000 0.287 54 V C 0.239 176.107 176.094 -0.377 0.000 1.020 54 V CA -0.086 62.095 62.300 -0.199 0.000 0.850 54 V CB 0.839 32.578 31.823 -0.139 0.000 0.987 54 V HN 0.914 nan 8.190 nan 0.000 0.436 55 F N 1.686 121.535 119.950 -0.169 0.000 2.335 55 F HA -0.059 4.469 4.527 0.000 0.000 0.296 55 F C 2.544 178.192 175.800 -0.255 0.000 1.091 55 F CA 1.552 59.415 58.000 -0.228 0.000 1.399 55 F CB -0.226 38.760 39.000 -0.025 0.000 1.067 55 F HN 0.588 nan 8.300 nan 0.000 0.520 56 T N -0.243 114.304 114.554 -0.012 0.000 2.746 56 T HA -0.177 4.173 4.350 0.000 0.000 0.267 56 T C 1.267 175.899 174.700 -0.113 0.000 1.039 56 T CA 2.023 64.099 62.100 -0.039 0.000 1.142 56 T CB -0.334 68.523 68.868 -0.019 0.000 0.866 56 T HN 0.354 nan 8.240 nan 0.000 0.444 57 D N -0.831 119.464 120.400 -0.176 0.000 2.479 57 D HA 0.142 4.783 4.640 0.000 0.000 0.218 57 D C 0.212 176.327 176.300 -0.308 0.000 1.177 57 D CA -0.377 53.511 54.000 -0.187 0.000 0.830 57 D CB -0.549 40.178 40.800 -0.122 0.000 1.014 57 D HN 0.405 nan 8.370 nan 0.000 0.503 58 R N 0.255 120.403 120.500 -0.587 0.000 3.209 58 R HA -0.139 4.201 4.340 0.000 0.000 0.252 58 R C -0.777 175.185 176.300 -0.562 0.000 0.958 58 R CA 0.483 55.890 56.100 -1.154 0.000 0.651 58 R CB -1.737 28.066 30.300 -0.828 0.000 1.142 58 R HN 0.302 nan 8.270 nan 0.000 0.441 59 Q N 0.780 120.363 119.800 -0.362 0.000 2.274 59 Q HA 0.479 4.820 4.340 0.000 0.000 0.260 59 Q C -0.024 176.000 176.000 0.040 0.000 0.974 59 Q CA -0.637 55.110 55.803 -0.092 0.000 0.876 59 Q CB 1.825 30.492 28.738 -0.119 0.000 1.297 59 Q HN 0.296 nan 8.270 nan 0.000 0.446 60 L N 3.642 124.879 121.223 0.024 0.000 2.301 60 L HA 0.462 4.803 4.340 0.000 0.000 0.278 60 L C -0.477 176.294 176.870 -0.165 0.000 1.022 60 L CA -0.367 54.442 54.840 -0.051 0.000 0.854 60 L CB 0.622 42.660 42.059 -0.035 0.000 1.226 60 L HN 0.294 nan 8.230 nan 0.000 0.429 61 L N 3.752 124.882 121.223 -0.155 0.000 2.289 61 L HA 0.545 4.885 4.340 0.000 0.000 0.285 61 L C -0.254 176.498 176.870 -0.196 0.000 1.049 61 L CA -0.675 54.070 54.840 -0.158 0.000 0.804 61 L CB 1.345 43.342 42.059 -0.105 0.000 1.195 61 L HN 0.528 nan 8.230 nan 0.000 0.428 62 R N 2.404 122.781 120.500 -0.206 0.000 2.599 62 R HA 0.580 4.920 4.340 0.000 0.000 0.295 62 R C -0.761 175.527 176.300 -0.020 0.000 0.963 62 R CA -0.631 55.341 56.100 -0.213 0.000 0.883 62 R CB 1.525 31.640 30.300 -0.309 0.000 1.171 62 R HN 0.482 nan 8.270 nan 0.000 0.450 63 N N -0.620 118.037 118.700 -0.072 0.000 3.039 63 N HA 0.471 5.212 4.740 0.000 0.000 0.257 63 N C -1.483 174.057 175.510 0.049 0.000 1.497 63 N CA -0.489 52.615 53.050 0.091 0.000 0.861 63 N CB 2.097 40.615 38.487 0.051 0.000 1.479 63 N HN 0.595 nan 8.380 nan 0.000 0.547 64 S N -1.068 114.743 115.700 0.185 0.000 2.671 64 S HA 0.757 5.227 4.470 0.000 0.000 0.299 64 S C -1.004 173.653 174.600 0.096 0.000 1.116 64 S CA -0.669 57.626 58.200 0.158 0.000 0.912 64 S CB 1.568 64.948 63.200 0.300 0.000 1.130 64 S HN 0.632 nan 8.310 nan 0.000 0.501 65 C N 1.572 120.918 119.300 0.075 0.000 2.599 65 C HA 0.703 5.163 4.460 0.000 0.000 0.354 65 C C -1.424 173.598 174.990 0.054 0.000 1.092 65 C CA -0.529 58.521 59.018 0.054 0.000 1.280 65 C CB -0.899 26.860 27.740 0.032 0.000 1.829 65 C HN 0.862 nan 8.230 nan 0.000 0.454 66 I N 5.366 125.966 120.570 0.050 0.000 2.418 66 I HA 0.328 4.498 4.170 0.000 0.000 0.287 66 I C 0.801 176.937 176.117 0.032 0.000 1.008 66 I CA -0.089 61.237 61.300 0.044 0.000 1.104 66 I CB 2.001 40.031 38.000 0.050 0.000 1.264 66 I HN 0.781 nan 8.210 nan 0.000 0.438 67 S N 4.384 120.100 115.700 0.027 0.000 3.549 67 S HA -0.227 4.243 4.470 0.000 0.000 0.366 67 S C 1.218 175.830 174.600 0.019 0.000 1.012 67 S CA 0.891 59.103 58.200 0.021 0.000 1.141 67 S CB -1.273 61.938 63.200 0.019 0.000 0.910 67 S HN 1.401 nan 8.310 nan 0.000 0.471 68 G N -0.202 108.610 108.800 0.020 0.000 2.179 68 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 68 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 68 G C -0.355 174.557 174.900 0.019 0.000 0.977 68 G CA 0.437 45.547 45.100 0.017 0.000 0.641 68 G HN 0.681 nan 8.290 nan 0.000 0.533 69 E N 0.671 120.885 120.200 0.023 0.000 2.109 69 E HA 0.426 4.776 4.350 0.000 0.000 0.278 69 E C 0.468 177.087 176.600 0.032 0.000 0.954 69 E CA -0.714 55.700 56.400 0.024 0.000 0.779 69 E CB 0.947 30.661 29.700 0.023 0.000 1.093 69 E HN 0.342 nan 8.360 nan 0.000 0.401 70 R N 1.523 122.041 120.500 0.029 0.000 2.441 70 R HA 0.274 4.614 4.340 0.000 0.000 0.284 70 R C 0.690 177.016 176.300 0.044 0.000 1.070 70 R CA -0.225 55.898 56.100 0.038 0.000 1.047 70 R CB 0.947 31.263 30.300 0.028 0.000 1.016 70 R HN 0.550 nan 8.270 nan 0.000 0.477 71 G N 0.911 109.751 108.800 0.066 0.000 2.531 71 G HA2 0.019 3.980 3.960 0.000 0.000 0.253 71 G HA3 0.019 3.980 3.960 0.000 0.000 0.253 71 G C -0.697 174.235 174.900 0.053 0.000 1.439 71 G CA -0.321 44.818 45.100 0.064 0.000 1.056 71 G HN 0.486 nan 8.290 nan 0.000 0.555 72 E N 0.065 120.291 120.200 0.044 0.000 2.223 72 E HA 0.208 4.558 4.350 0.000 0.000 0.282 72 E C 0.248 176.879 176.600 0.051 0.000 1.046 72 E CA -0.211 56.206 56.400 0.028 0.000 0.857 72 E CB 0.610 30.311 29.700 0.001 0.000 1.055 72 E HN 0.399 nan 8.360 nan 0.000 0.409 73 E N 3.626 123.847 120.200 0.035 0.000 2.392 73 E HA 0.011 4.361 4.350 0.000 0.000 0.264 73 E C -0.677 175.933 176.600 0.017 0.000 1.024 73 E CA 0.051 56.471 56.400 0.033 0.000 0.903 73 E CB 0.585 30.286 29.700 0.002 0.000 0.963 73 E HN 0.519 nan 8.360 nan 0.000 0.432 74 Q N 1.633 121.444 119.800 0.018 0.000 2.353 74 Q HA 0.266 4.606 4.340 0.000 0.000 0.268 74 Q C -0.371 175.573 176.000 -0.093 0.000 1.045 74 Q CA -0.400 55.392 55.803 -0.018 0.000 0.811 74 Q CB 2.063 30.818 28.738 0.029 0.000 1.305 74 Q HN 0.685 nan 8.270 nan 0.000 0.447 75 S N -0.759 114.885 115.700 -0.094 0.000 2.744 75 S HA 0.289 4.759 4.470 0.000 0.000 0.265 75 S C 0.528 175.071 174.600 -0.096 0.000 1.065 75 S CA -0.088 58.045 58.200 -0.111 0.000 1.191 75 S CB 0.551 63.706 63.200 -0.075 0.000 1.150 75 S HN 0.633 nan 8.310 nan 0.000 0.646 76 A N 2.782 125.560 122.820 -0.069 0.000 2.566 76 A HA 0.509 4.829 4.320 0.000 0.000 0.245 76 A C 0.255 177.819 177.584 -0.034 0.000 1.056 76 A CA 0.064 52.079 52.037 -0.036 0.000 0.757 76 A CB -0.827 18.168 19.000 -0.009 0.000 0.979 76 A HN 1.053 nan 8.150 nan 0.000 0.508 77 I N 0.454 121.009 120.570 -0.024 0.000 2.802 77 I HA 0.594 4.765 4.170 0.000 0.000 0.298 77 I C -1.957 174.139 176.117 -0.035 0.000 1.176 77 I CA -2.055 59.220 61.300 -0.041 0.000 1.025 77 I CB 2.196 40.164 38.000 -0.054 0.000 1.243 77 I HN 0.388 nan 8.210 nan 0.000 0.424 78 P HA 0.121 nan 4.420 nan 0.000 0.230 78 P C -0.693 176.704 177.300 0.161 0.000 1.168 78 P CA 1.089 64.203 63.100 0.023 0.000 0.793 78 P CB 0.043 31.759 31.700 0.027 0.000 0.851 79 Y N -3.947 116.358 120.300 0.008 0.000 2.765 79 Y HA 0.497 5.047 4.550 0.001 0.000 0.350 79 Y C -1.751 174.177 175.900 0.046 0.000 1.196 79 Y CA -2.118 55.995 58.100 0.022 0.000 1.119 79 Y CB -0.177 38.275 38.460 -0.013 0.000 1.368 79 Y HN -0.233 nan 8.280 nan 0.000 0.463 80 F N 5.519 125.515 119.950 0.077 0.000 2.404 80 F HA 0.598 5.125 4.527 0.000 0.000 0.358 80 F C -1.773 174.061 175.800 0.056 0.000 1.120 80 F CA -2.434 55.544 58.000 -0.035 0.000 1.144 80 F CB 1.697 40.668 39.000 -0.049 0.000 1.133 80 F HN 0.418 nan 8.300 nan 0.000 0.495 81 P HA 0.050 nan 4.420 nan 0.000 0.245 81 P C -0.516 176.426 177.300 -0.598 0.000 1.203 81 P CA 0.521 63.334 63.100 -0.479 0.000 0.792 81 P CB 0.111 31.370 31.700 -0.735 0.000 0.997 82 F N 0.768 120.384 119.950 -0.556 0.000 2.399 82 F HA 0.427 4.954 4.527 0.000 0.000 0.334 82 F C 0.905 176.877 175.800 0.288 0.000 1.097 82 F CA -1.092 56.838 58.000 -0.117 0.000 1.076 82 F CB 0.980 39.895 39.000 -0.141 0.000 1.162 82 F HN -0.329 nan 8.300 nan 0.000 0.495 83 I N 3.981 124.879 120.570 0.546 0.000 2.436 83 I HA 0.345 4.515 4.170 0.000 0.000 0.289 83 I C -2.480 173.864 176.117 0.379 0.000 1.010 83 I CA -2.443 59.121 61.300 0.440 0.000 1.098 83 I CB 1.901 40.066 38.000 0.276 0.000 1.266 83 I HN 0.279 nan 8.210 nan 0.000 0.434 84 P HA -0.068 nan 4.420 nan 0.000 0.261 84 P C 0.048 177.409 177.300 0.101 0.000 1.173 84 P CA 0.719 63.873 63.100 0.090 0.000 0.760 84 P CB 0.299 32.017 31.700 0.029 0.000 0.783 85 D N 0.289 120.732 120.400 0.071 0.000 3.076 85 D HA -0.163 4.478 4.640 0.000 0.000 0.218 85 D C -0.449 175.906 176.300 0.092 0.000 1.156 85 D CA 1.307 55.344 54.000 0.062 0.000 0.921 85 D CB -0.838 39.987 40.800 0.042 0.000 1.113 85 D HN 0.325 nan 8.370 nan 0.000 0.418 86 Q N -0.267 119.625 119.800 0.153 0.000 2.342 86 Q HA 0.535 4.875 4.340 0.000 0.000 0.267 86 Q C -2.433 173.686 176.000 0.198 0.000 1.038 86 Q CA -1.697 54.205 55.803 0.164 0.000 0.832 86 Q CB 1.720 30.573 28.738 0.192 0.000 1.323 86 Q HN 0.124 nan 8.270 nan 0.000 0.448 87 P HA 0.158 nan 4.420 nan 0.000 0.271 87 P C -0.910 176.496 177.300 0.177 0.000 1.216 87 P CA 0.003 63.134 63.100 0.052 0.000 0.776 87 P CB 0.232 31.925 31.700 -0.011 0.000 0.881 88 F N -0.078 119.938 119.950 0.110 0.000 2.603 88 F HA 0.761 5.289 4.527 0.001 0.000 0.317 88 F C -0.613 175.257 175.800 0.118 0.000 1.066 88 F CA -1.541 56.567 58.000 0.180 0.000 0.941 88 F CB 1.975 41.212 39.000 0.396 0.000 1.291 88 F HN 0.101 nan 8.300 nan 0.000 0.472 89 R N 2.625 123.339 120.500 0.356 0.000 2.473 89 R HA 0.678 5.018 4.340 0.000 0.000 0.303 89 R C -2.344 174.161 176.300 0.342 0.000 1.002 89 R CA -0.594 55.634 56.100 0.213 0.000 0.884 89 R CB 1.868 32.218 30.300 0.083 0.000 1.173 89 R HN 0.784 nan 8.270 nan 0.000 0.464 90 V N 4.269 124.418 119.914 0.392 0.000 2.398 90 V HA 0.353 4.473 4.120 0.000 0.000 0.286 90 V C -0.424 175.789 176.094 0.198 0.000 1.026 90 V CA -0.519 61.974 62.300 0.321 0.000 0.868 90 V CB 1.756 33.811 31.823 0.387 0.000 0.982 90 V HN 0.772 nan 8.190 nan 0.000 0.443 91 E N 5.016 125.327 120.200 0.185 0.000 2.218 91 E HA 0.518 4.869 4.350 0.000 0.000 0.263 91 E C -1.142 175.584 176.600 0.211 0.000 0.879 91 E CA -0.431 56.069 56.400 0.168 0.000 0.762 91 E CB 2.403 32.169 29.700 0.110 0.000 1.166 91 E HN 0.559 nan 8.360 nan 0.000 0.415 92 I N 4.236 124.892 120.570 0.144 0.000 2.307 92 I HA 0.154 4.324 4.170 0.000 0.000 0.287 92 I C -0.733 175.513 176.117 0.214 0.000 1.054 92 I CA -0.802 60.573 61.300 0.124 0.000 1.218 92 I CB 0.526 38.536 38.000 0.016 0.000 1.398 92 I HN 0.273 nan 8.210 nan 0.000 0.475 93 L N 7.804 129.195 121.223 0.280 0.000 2.265 93 L HA 0.335 4.675 4.340 0.000 0.000 0.288 93 L C -0.245 176.800 176.870 0.293 0.000 1.058 93 L CA 0.003 55.008 54.840 0.274 0.000 0.809 93 L CB 1.031 43.293 42.059 0.339 0.000 1.179 93 L HN 0.680 nan 8.230 nan 0.000 0.429 94 C N 6.325 125.788 119.300 0.271 0.000 2.373 94 C HA 0.442 4.902 4.460 0.000 0.000 0.354 94 C C 0.463 175.510 174.990 0.096 0.000 1.249 94 C CA -0.405 58.722 59.018 0.181 0.000 1.784 94 C CB -1.021 26.829 27.740 0.183 0.000 2.408 94 C HN 0.954 nan 8.230 nan 0.000 0.542 95 E N 2.562 122.784 120.200 0.037 0.000 2.285 95 E HA 0.178 4.528 4.350 0.000 0.000 0.254 95 E C -0.144 176.534 176.600 0.130 0.000 1.011 95 E CA -0.577 55.864 56.400 0.068 0.000 0.873 95 E CB 0.765 30.477 29.700 0.020 0.000 1.229 95 E HN 0.747 nan 8.360 nan 0.000 0.422 96 Y N 2.174 122.491 120.300 0.028 0.000 2.145 96 Y HA -0.093 4.458 4.550 0.001 0.000 0.286 96 Y C -0.850 175.119 175.900 0.116 0.000 1.145 96 Y CA 1.952 60.086 58.100 0.057 0.000 1.148 96 Y CB -0.487 37.995 38.460 0.036 0.000 0.981 96 Y HN 0.432 nan 8.280 nan 0.000 0.507 97 P HA 0.091 nan 4.420 nan 0.000 0.259 97 P C -0.828 176.197 177.300 -0.458 0.000 1.233 97 P CA 0.593 63.633 63.100 -0.101 0.000 0.827 97 P CB 0.501 32.276 31.700 0.125 0.000 1.154 98 R N -1.451 118.558 120.500 -0.819 0.000 2.716 98 R HA 0.441 4.782 4.340 0.000 0.000 0.271 98 R C -1.493 174.269 176.300 -0.896 0.000 1.028 98 R CA -0.844 54.571 56.100 -1.142 0.000 0.883 98 R CB 0.088 29.717 30.300 -1.117 0.000 1.250 98 R HN -0.305 nan 8.270 nan 0.000 0.465 99 F N 0.794 120.539 119.950 -0.340 0.000 2.396 99 F HA 0.471 4.998 4.527 0.000 0.000 0.343 99 F C 0.887 176.585 175.800 -0.170 0.000 1.104 99 F CA -0.485 57.467 58.000 -0.080 0.000 1.161 99 F CB 1.099 40.137 39.000 0.063 0.000 1.146 99 F HN 0.344 nan 8.300 nan 0.000 0.522 100 R N 2.212 122.711 120.500 -0.002 0.000 2.338 100 R HA 0.692 5.032 4.340 0.000 0.000 0.317 100 R C -1.863 174.195 176.300 -0.403 0.000 0.968 100 R CA -0.499 55.446 56.100 -0.258 0.000 0.849 100 R CB 1.191 31.351 30.300 -0.232 0.000 1.128 100 R HN 0.576 nan 8.270 nan 0.000 0.448 101 V N 6.008 125.466 119.914 -0.759 0.000 2.417 101 V HA 0.476 4.597 4.120 0.000 0.000 0.291 101 V C -0.829 174.796 176.094 -0.782 0.000 1.024 101 V CA -0.526 61.329 62.300 -0.743 0.000 0.861 101 V CB 1.234 32.379 31.823 -1.129 0.000 0.985 101 V HN 0.593 nan 8.190 nan 0.000 0.436 102 F N 3.473 123.299 119.950 -0.207 0.000 2.469 102 F HA 0.717 5.244 4.527 0.001 0.000 0.332 102 F C -0.031 175.726 175.800 -0.071 0.000 1.103 102 F CA -0.965 56.963 58.000 -0.119 0.000 0.979 102 F CB 2.002 40.962 39.000 -0.068 0.000 1.137 102 F HN 0.157 nan 8.300 nan 0.000 0.463 103 V N 2.152 122.133 119.914 0.111 0.000 2.444 103 V HA 0.296 4.417 4.120 0.000 0.000 0.294 103 V C -0.741 175.442 176.094 0.148 0.000 1.022 103 V CA -1.177 61.169 62.300 0.076 0.000 0.850 103 V CB 1.379 33.092 31.823 -0.185 0.000 0.992 103 V HN 0.821 nan 8.190 nan 0.000 0.426 104 D N 4.058 124.550 120.400 0.155 0.000 2.751 104 D HA -0.193 4.447 4.640 0.000 0.000 0.233 104 D C 1.313 177.623 176.300 0.016 0.000 1.149 104 D CA 1.784 55.861 54.000 0.128 0.000 0.682 104 D CB -1.175 39.734 40.800 0.181 0.000 1.068 104 D HN 1.495 nan 8.370 nan 0.000 0.429 105 G N -0.926 107.860 108.800 -0.024 0.000 2.199 105 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 105 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 105 G C 0.063 174.868 174.900 -0.160 0.000 0.982 105 G CA 0.492 45.486 45.100 -0.178 0.000 0.632 105 G HN 0.662 nan 8.290 nan 0.000 0.529 106 H N 0.110 119.303 119.070 0.206 0.000 2.457 106 H HA 0.589 5.146 4.556 0.000 0.000 0.335 106 H C 0.292 175.735 175.328 0.191 0.000 1.115 106 H CA -0.432 55.747 56.048 0.218 0.000 1.219 106 H CB 1.286 31.168 29.762 0.200 0.000 1.471 106 H HN 0.287 nan 8.280 nan 0.000 0.491 107 Q N 3.284 123.223 119.800 0.232 0.000 2.297 107 Q HA 0.019 4.359 4.340 0.000 0.000 0.267 107 Q C -0.111 175.770 176.000 -0.198 0.000 1.006 107 Q CA -0.131 55.547 55.803 -0.209 0.000 0.896 107 Q CB 0.531 29.153 28.738 -0.193 0.000 1.186 107 Q HN 0.657 nan 8.270 nan 0.000 0.392 108 L N 5.036 126.045 121.223 -0.358 0.000 2.500 108 L HA 0.316 4.656 4.340 0.000 0.000 0.219 108 L C 0.068 176.892 176.870 -0.077 0.000 1.057 108 L CA 0.806 55.484 54.840 -0.270 0.000 0.854 108 L CB -0.106 41.785 42.059 -0.280 0.000 1.078 108 L HN 0.757 nan 8.230 nan 0.000 0.480 109 F N -2.795 117.033 119.950 -0.203 0.000 2.799 109 F HA 0.506 5.034 4.527 0.000 0.000 0.316 109 F C -1.703 174.022 175.800 -0.125 0.000 1.155 109 F CA -1.468 56.456 58.000 -0.125 0.000 0.916 109 F CB 0.631 39.591 39.000 -0.067 0.000 1.294 109 F HN -0.305 nan 8.300 nan 0.000 0.447 110 D N 1.314 121.836 120.400 0.203 0.000 2.252 110 D HA 0.476 5.116 4.640 0.000 0.000 0.245 110 D C -1.755 174.737 176.300 0.320 0.000 1.009 110 D CA -0.044 54.000 54.000 0.074 0.000 0.870 110 D CB 2.500 43.216 40.800 -0.140 0.000 1.251 110 D HN 0.602 nan 8.370 nan 0.000 0.460 111 F N 2.271 122.255 119.950 0.057 0.000 2.553 111 F HA 0.305 4.832 4.527 0.000 0.000 0.335 111 F C -1.176 174.562 175.800 -0.102 0.000 1.148 111 F CA -0.774 57.303 58.000 0.129 0.000 0.963 111 F CB 0.610 39.797 39.000 0.311 0.000 1.217 111 F HN 0.181 nan 8.300 nan 0.000 0.441 112 Y N 4.703 124.801 120.300 -0.337 0.000 2.425 112 Y HA 0.155 4.705 4.550 0.000 0.000 0.331 112 Y C 0.845 176.566 175.900 -0.298 0.000 1.157 112 Y CA -0.034 57.860 58.100 -0.344 0.000 1.372 112 Y CB 0.172 38.471 38.460 -0.269 0.000 1.253 112 Y HN 0.395 nan 8.280 nan 0.000 0.536 113 H N 4.192 123.255 119.070 -0.012 0.000 3.070 113 H HA 0.034 4.590 4.556 0.000 0.000 0.313 113 H C 0.576 175.924 175.328 0.033 0.000 0.997 113 H CA 0.617 56.673 56.048 0.013 0.000 1.438 113 H CB 0.656 30.344 29.762 -0.123 0.000 1.455 113 H HN 0.743 nan 8.280 nan 0.000 0.575 114 R N 2.499 123.151 120.500 0.252 0.000 2.102 114 R HA 0.251 4.591 4.340 0.000 0.000 0.208 114 R C 0.583 176.966 176.300 0.138 0.000 1.131 114 R CA -0.002 56.191 56.100 0.155 0.000 1.054 114 R CB 0.518 30.920 30.300 0.170 0.000 0.954 114 R HN 0.416 nan 8.270 nan 0.000 0.465 115 I N 2.762 123.440 120.570 0.180 0.000 2.517 115 I HA -0.073 4.097 4.170 0.000 0.000 0.285 115 I C 1.007 177.148 176.117 0.040 0.000 1.106 115 I CA 0.098 61.462 61.300 0.108 0.000 1.402 115 I CB 1.142 39.216 38.000 0.123 0.000 1.399 115 I HN 0.232 nan 8.210 nan 0.000 0.535 116 Q N 3.180 122.979 119.800 -0.001 0.000 2.339 116 Q HA 0.005 4.346 4.340 0.000 0.000 0.205 116 Q C 1.040 176.987 176.000 -0.088 0.000 0.925 116 Q CA 0.578 56.346 55.803 -0.058 0.000 0.898 116 Q CB 0.003 28.721 28.738 -0.032 0.000 1.013 116 Q HN 0.772 nan 8.270 nan 0.000 0.504 117 T N -0.722 113.805 114.554 -0.046 0.000 3.455 117 T HA 0.330 4.680 4.350 0.000 0.000 0.286 117 T C 1.363 176.035 174.700 -0.046 0.000 1.157 117 T CA -0.161 61.916 62.100 -0.037 0.000 1.090 117 T CB -0.338 68.526 68.868 -0.008 0.000 1.112 117 T HN 0.034 nan 8.240 nan 0.000 0.779 118 L N 2.163 123.330 121.223 -0.093 0.000 2.083 118 L HA -0.097 4.244 4.340 0.000 0.000 0.209 118 L C 2.963 179.817 176.870 -0.027 0.000 1.083 118 L CA 1.437 56.217 54.840 -0.100 0.000 0.752 118 L CB -0.694 41.255 42.059 -0.182 0.000 0.899 118 L HN 0.740 nan 8.230 nan 0.000 0.433 119 S N -0.170 115.520 115.700 -0.016 0.000 2.515 119 S HA -0.015 4.455 4.470 0.000 0.000 0.231 119 S C 1.948 176.553 174.600 0.009 0.000 0.987 119 S CA 0.591 58.792 58.200 0.002 0.000 0.936 119 S CB -0.130 63.074 63.200 0.007 0.000 0.766 119 S HN 0.336 nan 8.310 nan 0.000 0.528 120 A N 1.443 124.269 122.820 0.010 0.000 2.123 120 A HA 0.396 4.716 4.320 0.000 0.000 0.214 120 A C 1.071 178.667 177.584 0.020 0.000 1.152 120 A CA 0.017 52.065 52.037 0.019 0.000 0.728 120 A CB -0.569 18.443 19.000 0.020 0.000 0.814 120 A HN 0.616 nan 8.150 nan 0.000 0.464 121 I N 2.005 122.590 120.570 0.024 0.000 2.455 121 I HA 0.012 4.183 4.170 0.000 0.000 0.303 121 I C 0.101 176.212 176.117 -0.009 0.000 1.180 121 I CA 0.048 61.368 61.300 0.034 0.000 1.469 121 I CB 0.071 38.131 38.000 0.101 0.000 1.480 121 I HN 0.335 nan 8.210 nan 0.000 0.669 122 D N 1.871 122.241 120.400 -0.050 0.000 2.535 122 D HA 0.090 4.730 4.640 0.000 0.000 0.229 122 D C 0.040 176.199 176.300 -0.235 0.000 1.238 122 D CA -0.163 53.732 54.000 -0.176 0.000 0.824 122 D CB 0.526 41.228 40.800 -0.162 0.000 1.045 122 D HN 0.198 nan 8.370 nan 0.000 0.500 123 T N 0.911 115.407 114.554 -0.097 0.000 2.916 123 T HA 0.453 4.803 4.350 0.000 0.000 0.298 123 T C -0.713 173.966 174.700 -0.036 0.000 1.031 123 T CA -0.657 61.407 62.100 -0.061 0.000 0.993 123 T CB 2.136 70.992 68.868 -0.020 0.000 1.045 123 T HN 0.173 nan 8.240 nan 0.000 0.454 124 I N 2.836 123.399 120.570 -0.013 0.000 2.377 124 I HA 0.515 4.685 4.170 0.000 0.000 0.293 124 I C -0.716 175.429 176.117 0.045 0.000 0.987 124 I CA -0.625 60.695 61.300 0.032 0.000 1.185 124 I CB 0.652 38.704 38.000 0.088 0.000 1.341 124 I HN 0.390 nan 8.210 nan 0.000 0.455 125 K N 8.372 128.801 120.400 0.048 0.000 2.244 125 K HA 0.616 4.937 4.320 0.000 0.000 0.260 125 K C -1.267 175.411 176.600 0.130 0.000 0.951 125 K CA -0.612 55.713 56.287 0.064 0.000 0.826 125 K CB 2.256 34.768 32.500 0.020 0.000 1.108 125 K HN 0.545 nan 8.250 nan 0.000 0.433 126 I N 2.755 123.452 120.570 0.210 0.000 2.499 126 I HA 0.264 4.435 4.170 0.000 0.000 0.288 126 I C -0.938 175.274 176.117 0.159 0.000 1.048 126 I CA -0.875 60.536 61.300 0.185 0.000 1.062 126 I CB 2.014 40.123 38.000 0.182 0.000 1.238 126 I HN 0.721 nan 8.210 nan 0.000 0.426 127 N N 3.751 122.527 118.700 0.127 0.000 2.525 127 N HA 0.921 5.661 4.740 0.000 0.000 0.270 127 N C -0.303 175.286 175.510 0.132 0.000 1.321 127 N CA -0.552 52.564 53.050 0.111 0.000 0.797 127 N CB 2.209 40.751 38.487 0.091 0.000 1.529 127 N HN 0.913 nan 8.380 nan 0.000 0.491 128 G N -0.022 108.845 108.800 0.110 0.000 2.428 128 G HA2 -0.113 3.847 3.960 0.000 0.000 0.202 128 G HA3 -0.113 3.847 3.960 0.000 0.000 0.202 128 G C -1.642 173.329 174.900 0.119 0.000 1.247 128 G CA -0.508 44.677 45.100 0.141 0.000 1.020 128 G HN 0.679 nan 8.290 nan 0.000 0.529 129 D N 1.930 122.436 120.400 0.177 0.000 2.845 129 D HA 0.431 5.071 4.640 0.000 0.000 0.235 129 D C 0.845 177.176 176.300 0.051 0.000 1.158 129 D CA 0.827 54.885 54.000 0.097 0.000 0.990 129 D CB -0.380 40.454 40.800 0.056 0.000 1.094 129 D HN 0.796 nan 8.370 nan 0.000 0.486 130 L N -2.119 119.082 121.223 -0.037 0.000 2.600 130 L HA 0.552 4.892 4.340 0.000 0.000 0.257 130 L C -1.585 175.234 176.870 -0.085 0.000 1.048 130 L CA -1.131 53.642 54.840 -0.113 0.000 0.869 130 L CB 2.240 44.080 42.059 -0.366 0.000 1.482 130 L HN -0.145 nan 8.230 nan 0.000 0.408 131 Q N 1.432 121.179 119.800 -0.088 0.000 2.340 131 Q HA 0.568 4.908 4.340 0.000 0.000 0.268 131 Q C -1.398 174.504 176.000 -0.163 0.000 1.031 131 Q CA -0.982 54.755 55.803 -0.110 0.000 0.804 131 Q CB 2.827 31.512 28.738 -0.089 0.000 1.286 131 Q HN 0.566 nan 8.270 nan 0.000 0.448 132 I N 3.520 123.970 120.570 -0.199 0.000 2.395 132 I HA 0.076 4.246 4.170 0.000 0.000 0.289 132 I C 1.326 177.298 176.117 -0.241 0.000 1.023 132 I CA -0.116 61.030 61.300 -0.256 0.000 1.350 132 I CB 1.109 38.911 38.000 -0.330 0.000 1.409 132 I HN 1.016 nan 8.210 nan 0.000 0.507 133 T N 2.257 116.662 114.554 -0.248 0.000 3.000 133 T HA 0.185 4.535 4.350 0.000 0.000 0.248 133 T C 0.629 175.229 174.700 -0.167 0.000 1.034 133 T CA -0.003 61.981 62.100 -0.194 0.000 1.060 133 T CB 0.679 69.433 68.868 -0.189 0.000 0.983 133 T HN 0.529 nan 8.240 nan 0.000 0.482 134 K N -0.115 120.177 120.400 -0.180 0.000 2.543 134 K HA 0.620 4.941 4.320 0.000 0.000 0.255 134 K C -2.493 174.042 176.600 -0.109 0.000 0.934 134 K CA -0.948 55.262 56.287 -0.127 0.000 0.810 134 K CB 2.243 34.678 32.500 -0.107 0.000 1.315 134 K HN 0.098 nan 8.250 nan 0.000 0.433 135 L N 2.374 123.558 121.223 -0.066 0.000 2.410 135 L HA 0.826 5.166 4.340 0.000 0.000 0.270 135 L C -0.562 176.311 176.870 0.006 0.000 0.983 135 L CA 0.132 54.961 54.840 -0.018 0.000 0.822 135 L CB 2.030 44.097 42.059 0.014 0.000 1.285 135 L HN 0.810 nan 8.230 nan 0.000 0.409 136 G N 0.000 108.809 108.800 0.014 0.000 5.446 136 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 136 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 136 G CA 0.000 45.109 45.100 0.015 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925