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 1di0_1_A DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYDHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.815 174.700 0.192 0.000 1.109 11 T CA 0.000 62.215 62.100 0.191 0.000 1.349 11 T CB 0.000 69.030 68.868 0.270 0.000 0.612 12 S N 3.255 119.096 115.700 0.235 0.000 2.733 12 S HA 0.876 5.346 4.470 0.000 0.000 0.307 12 S C -0.826 173.944 174.600 0.282 0.000 1.127 12 S CA -0.802 57.479 58.200 0.135 0.000 1.097 12 S CB 0.042 63.278 63.200 0.059 0.000 1.003 12 S HN 0.779 nan 8.310 nan 0.000 0.477 13 F N 0.676 120.648 119.950 0.036 0.000 2.711 13 F HA 0.768 5.295 4.527 0.000 0.000 0.313 13 F C -0.998 174.847 175.800 0.074 0.000 1.141 13 F CA -1.446 56.581 58.000 0.045 0.000 0.941 13 F CB 0.978 40.011 39.000 0.055 0.000 1.349 13 F HN 0.085 nan 8.300 nan 0.000 0.464 14 K N 1.355 121.926 120.400 0.285 0.000 2.156 14 K HA 0.770 5.090 4.320 0.000 0.000 0.250 14 K C -1.328 175.574 176.600 0.502 0.000 0.955 14 K CA -0.579 55.865 56.287 0.261 0.000 0.855 14 K CB 2.348 34.957 32.500 0.182 0.000 1.101 14 K HN 0.636 nan 8.250 nan 0.000 0.434 15 I N 1.622 122.485 120.570 0.489 0.000 2.466 15 I HA 0.375 4.546 4.170 0.000 0.000 0.289 15 I C -0.751 175.595 176.117 0.382 0.000 1.026 15 I CA -1.002 60.587 61.300 0.482 0.000 1.078 15 I CB 2.069 40.355 38.000 0.477 0.000 1.249 15 I HN 0.634 nan 8.210 nan 0.000 0.429 16 A N 6.351 129.204 122.820 0.055 0.000 2.301 16 A HA 0.567 4.887 4.320 0.000 0.000 0.298 16 A C -1.136 176.493 177.584 0.075 0.000 1.185 16 A CA -0.163 51.794 52.037 -0.133 0.000 0.830 16 A CB 0.333 18.767 19.000 -0.943 0.000 1.112 16 A HN 0.602 nan 8.150 nan 0.000 0.508 17 F N 3.823 123.807 119.950 0.057 0.000 2.403 17 F HA 0.564 5.091 4.527 0.000 0.000 0.355 17 F C -0.489 175.352 175.800 0.068 0.000 1.119 17 F CA -0.718 57.255 58.000 -0.045 0.000 1.007 17 F CB 0.856 39.800 39.000 -0.093 0.000 1.194 17 F HN 0.447 nan 8.300 nan 0.000 0.443 18 I N 6.631 127.113 120.570 -0.146 0.000 2.312 18 I HA 0.209 4.379 4.170 0.000 0.000 0.291 18 I C -0.665 175.385 176.117 -0.112 0.000 1.031 18 I CA -0.387 60.905 61.300 -0.013 0.000 1.293 18 I CB 1.048 39.009 38.000 -0.064 0.000 1.403 18 I HN 0.562 nan 8.210 nan 0.000 0.484 19 Q N 5.924 125.771 119.800 0.079 0.000 2.333 19 Q HA 0.794 5.134 4.340 0.000 0.000 0.267 19 Q C -0.878 175.167 176.000 0.074 0.000 1.012 19 Q CA -0.996 54.860 55.803 0.087 0.000 0.824 19 Q CB 2.283 31.176 28.738 0.260 0.000 1.290 19 Q HN 0.653 nan 8.270 nan 0.000 0.449 20 A N 2.500 125.362 122.820 0.070 0.000 2.386 20 A HA 0.299 4.619 4.320 0.000 0.000 0.248 20 A C 0.494 178.148 177.584 0.117 0.000 1.082 20 A CA -0.591 51.498 52.037 0.087 0.000 0.789 20 A CB 0.400 19.468 19.000 0.113 0.000 1.025 20 A HN 0.803 nan 8.150 nan 0.000 0.490 21 R N 0.096 120.669 120.500 0.123 0.000 2.334 21 R HA 0.005 4.345 4.340 0.000 0.000 0.212 21 R C -0.326 176.065 176.300 0.151 0.000 0.897 21 R CA -0.200 55.965 56.100 0.109 0.000 1.056 21 R CB -0.200 30.142 30.300 0.070 0.000 1.046 21 R HN 0.787 nan 8.270 nan 0.000 0.513 22 W N 3.522 124.833 121.300 0.018 0.000 2.251 22 W HA -0.030 4.630 4.660 0.000 0.000 0.327 22 W C 0.524 177.093 176.519 0.083 0.000 1.361 22 W CA 0.870 58.225 57.345 0.016 0.000 1.234 22 W CB 0.165 29.665 29.460 0.066 0.000 1.212 22 W HN 0.350 nan 8.180 nan 0.000 0.557 23 H N 2.869 121.708 119.070 -0.385 0.000 2.820 23 H HA -0.255 4.301 4.556 0.000 0.000 0.295 23 H C 1.523 176.689 175.328 -0.271 0.000 1.187 23 H CA 0.931 56.731 56.048 -0.413 0.000 1.144 23 H CB -1.521 27.947 29.762 -0.491 0.000 1.354 23 H HN 0.666 nan 8.280 nan 0.000 0.395 24 A N 0.908 123.671 122.820 -0.095 0.000 2.042 24 A HA -0.266 4.054 4.320 0.000 0.000 0.222 24 A C 2.313 179.828 177.584 -0.114 0.000 1.167 24 A CA 2.022 54.017 52.037 -0.069 0.000 0.649 24 A CB -0.260 18.722 19.000 -0.031 0.000 0.809 24 A HN 0.740 nan 8.150 nan 0.000 0.457 25 D N 0.135 120.467 120.400 -0.115 0.000 2.149 25 D HA -0.183 4.457 4.640 0.000 0.000 0.198 25 D C 1.833 177.968 176.300 -0.275 0.000 0.990 25 D CA 1.576 55.536 54.000 -0.065 0.000 0.839 25 D CB -0.428 40.417 40.800 0.076 0.000 0.948 25 D HN 0.555 nan 8.370 nan 0.000 0.460 26 I N 0.539 120.781 120.570 -0.547 0.000 2.206 26 I HA -0.196 3.974 4.170 0.000 0.000 0.239 26 I C 2.766 178.396 176.117 -0.812 0.000 1.078 26 I CA 0.420 61.108 61.300 -1.020 0.000 1.367 26 I CB -0.127 37.060 38.000 -1.354 0.000 1.078 26 I HN -0.129 nan 8.210 nan 0.000 0.413 27 V N 0.893 120.447 119.914 -0.600 0.000 2.380 27 V HA -0.333 3.787 4.120 0.000 0.000 0.251 27 V C 2.019 178.083 176.094 -0.051 0.000 1.063 27 V CA 1.947 64.088 62.300 -0.264 0.000 1.055 27 V CB -0.785 31.018 31.823 -0.034 0.000 0.657 27 V HN 0.424 nan 8.190 nan 0.000 0.455 28 D N -0.451 119.898 120.400 -0.085 0.000 2.182 28 D HA -0.185 4.455 4.640 0.000 0.000 0.201 28 D C 2.178 178.476 176.300 -0.004 0.000 0.986 28 D CA 1.241 55.230 54.000 -0.018 0.000 0.847 28 D CB -0.079 40.705 40.800 -0.028 0.000 0.942 28 D HN 0.490 nan 8.370 nan 0.000 0.467 29 E N 0.643 120.816 120.200 -0.045 0.000 2.058 29 E HA -0.148 4.202 4.350 0.000 0.000 0.194 29 E C 1.969 178.623 176.600 0.090 0.000 0.997 29 E CA 1.413 57.825 56.400 0.020 0.000 0.801 29 E CB -0.328 29.363 29.700 -0.016 0.000 0.746 29 E HN 0.213 nan 8.360 nan 0.000 0.450 30 A N 0.644 123.577 122.820 0.188 0.000 1.908 30 A HA -0.240 4.080 4.320 0.000 0.000 0.218 30 A C 2.232 179.926 177.584 0.183 0.000 1.181 30 A CA 1.918 54.104 52.037 0.249 0.000 0.627 30 A CB -0.604 18.642 19.000 0.408 0.000 0.818 30 A HN 0.228 nan 8.150 nan 0.000 0.445 31 R N -0.119 120.432 120.500 0.084 0.000 2.081 31 R HA -0.137 4.204 4.340 0.000 0.000 0.235 31 R C 2.097 178.291 176.300 -0.176 0.000 1.131 31 R CA 1.719 57.631 56.100 -0.313 0.000 0.960 31 R CB -0.259 29.808 30.300 -0.389 0.000 0.856 31 R HN 0.511 nan 8.270 nan 0.000 0.436 32 K N 0.026 120.388 120.400 -0.064 0.000 2.009 32 K HA -0.158 4.162 4.320 0.000 0.000 0.210 32 K C 2.224 178.813 176.600 -0.019 0.000 1.049 32 K CA 1.767 58.030 56.287 -0.040 0.000 0.929 32 K CB -0.384 32.108 32.500 -0.012 0.000 0.714 32 K HN 0.128 nan 8.250 nan 0.000 0.440 33 S N 0.764 116.474 115.700 0.018 0.000 2.365 33 S HA -0.211 4.259 4.470 0.000 0.000 0.225 33 S C 1.859 176.466 174.600 0.012 0.000 1.039 33 S CA 1.329 59.542 58.200 0.023 0.000 1.033 33 S CB -0.388 62.844 63.200 0.054 0.000 0.887 33 S HN 0.343 nan 8.310 nan 0.000 0.447 34 F N 1.975 121.869 119.950 -0.093 0.000 2.075 34 F HA -0.059 4.468 4.527 0.000 0.000 0.297 34 F C 2.166 177.892 175.800 -0.123 0.000 1.113 34 F CA 1.838 59.781 58.000 -0.095 0.000 1.218 34 F CB -0.630 38.324 39.000 -0.076 0.000 0.984 34 F HN 0.090 nan 8.300 nan 0.000 0.472 35 V N 0.496 120.386 119.914 -0.041 0.000 2.515 35 V HA -0.263 3.857 4.120 0.000 0.000 0.250 35 V C 2.632 178.635 176.094 -0.152 0.000 1.058 35 V CA 1.489 63.719 62.300 -0.116 0.000 1.064 35 V CB -1.540 30.241 31.823 -0.070 0.000 0.675 35 V HN 0.510 nan 8.190 nan 0.000 0.461 36 A N -0.437 122.313 122.820 -0.117 0.000 1.835 36 A HA -0.210 4.110 4.320 0.000 0.000 0.215 36 A C 2.273 179.783 177.584 -0.125 0.000 1.199 36 A CA 1.662 53.641 52.037 -0.096 0.000 0.615 36 A CB -0.607 18.355 19.000 -0.064 0.000 0.838 36 A HN 0.443 nan 8.150 nan 0.000 0.444 37 E N -0.168 119.937 120.200 -0.157 0.000 2.086 37 E HA -0.198 4.152 4.350 0.000 0.000 0.200 37 E C 2.066 178.546 176.600 -0.200 0.000 1.012 37 E CA 1.078 57.374 56.400 -0.173 0.000 0.812 37 E CB -0.390 29.156 29.700 -0.257 0.000 0.743 37 E HN 0.543 nan 8.360 nan 0.000 0.453 38 L N 0.034 121.066 121.223 -0.318 0.000 2.079 38 L HA -0.229 4.111 4.340 0.000 0.000 0.210 38 L C 2.434 179.201 176.870 -0.171 0.000 1.081 38 L CA 1.496 56.161 54.840 -0.292 0.000 0.752 38 L CB -0.687 41.115 42.059 -0.429 0.000 0.896 38 L HN 0.098 nan 8.230 nan 0.000 0.433 39 A N -0.489 122.245 122.820 -0.144 0.000 1.872 39 A HA -0.078 4.242 4.320 0.000 0.000 0.214 39 A C 2.509 180.051 177.584 -0.070 0.000 1.187 39 A CA 1.431 53.409 52.037 -0.097 0.000 0.614 39 A CB -0.587 18.365 19.000 -0.080 0.000 0.826 39 A HN 0.421 nan 8.150 nan 0.000 0.442 40 A N 0.146 122.929 122.820 -0.062 0.000 1.848 40 A HA -0.267 4.053 4.320 0.000 0.000 0.217 40 A C 2.013 179.583 177.584 -0.025 0.000 1.220 40 A CA 2.504 54.520 52.037 -0.035 0.000 0.645 40 A CB -0.700 18.286 19.000 -0.024 0.000 0.842 40 A HN 0.374 nan 8.150 nan 0.000 0.451 41 K N -0.784 119.605 120.400 -0.018 0.000 2.360 41 K HA -0.094 4.226 4.320 0.000 0.000 0.201 41 K C 1.565 178.157 176.600 -0.013 0.000 1.046 41 K CA 1.748 58.036 56.287 0.002 0.000 0.940 41 K CB -0.214 32.307 32.500 0.034 0.000 0.748 41 K HN 0.793 nan 8.250 nan 0.000 0.465 42 T N -6.107 108.422 114.554 -0.042 0.000 3.058 42 T HA 0.368 4.718 4.350 0.000 0.000 0.278 42 T C 1.305 175.976 174.700 -0.048 0.000 0.974 42 T CA 0.319 62.392 62.100 -0.045 0.000 0.893 42 T CB 0.705 69.522 68.868 -0.086 0.000 1.138 42 T HN 0.205 nan 8.240 nan 0.000 0.529 43 G N 1.594 110.367 108.800 -0.045 0.000 5.155 43 G HA2 -0.031 3.929 3.960 0.000 0.000 0.239 43 G HA3 -0.031 3.929 3.960 0.000 0.000 0.239 43 G C 0.884 175.752 174.900 -0.053 0.000 1.409 43 G CA 0.310 45.386 45.100 -0.040 0.000 0.927 43 G HN 1.763 nan 8.290 nan 0.000 0.710 44 G N -1.289 107.471 108.800 -0.066 0.000 4.719 44 G HA2 0.443 4.403 3.960 0.000 0.000 0.220 44 G HA3 0.443 4.403 3.960 0.000 0.000 0.220 44 G C 0.967 175.815 174.900 -0.087 0.000 0.663 44 G CA 1.292 46.348 45.100 -0.073 0.000 0.969 44 G HN 1.871 nan 8.290 nan 0.000 0.716 45 S N -0.324 115.318 115.700 -0.097 0.000 2.607 45 S HA 0.336 4.806 4.470 0.000 0.000 0.224 45 S C 0.525 175.002 174.600 -0.205 0.000 0.969 45 S CA 0.186 58.322 58.200 -0.107 0.000 0.927 45 S CB 0.649 63.806 63.200 -0.073 0.000 0.772 45 S HN 0.327 nan 8.310 nan 0.000 0.533 46 V N 3.384 123.137 119.914 -0.268 0.000 2.349 46 V HA 0.333 4.453 4.120 0.000 0.000 0.284 46 V C -0.275 175.673 176.094 -0.243 0.000 1.014 46 V CA -0.875 61.152 62.300 -0.455 0.000 0.826 46 V CB 1.188 32.626 31.823 -0.641 0.000 1.009 46 V HN 0.528 nan 8.190 nan 0.000 0.431 47 E N 4.423 124.532 120.200 -0.151 0.000 2.231 47 E HA 0.685 5.035 4.350 0.000 0.000 0.277 47 E C -1.243 175.395 176.600 0.063 0.000 0.999 47 E CA -0.803 55.573 56.400 -0.040 0.000 0.827 47 E CB 2.404 32.095 29.700 -0.016 0.000 1.101 47 E HN 0.288 nan 8.360 nan 0.000 0.393 48 V N 2.944 122.916 119.914 0.097 0.000 2.347 48 V HA 0.156 4.276 4.120 0.000 0.000 0.280 48 V C -0.177 176.023 176.094 0.176 0.000 1.021 48 V CA -0.665 61.754 62.300 0.198 0.000 0.847 48 V CB 0.927 32.877 31.823 0.211 0.000 0.990 48 V HN 0.690 nan 8.190 nan 0.000 0.444 49 E N 4.263 124.621 120.200 0.263 0.000 2.227 49 E HA 0.450 4.800 4.350 0.000 0.000 0.282 49 E C -1.019 175.644 176.600 0.106 0.000 1.015 49 E CA -0.682 55.820 56.400 0.169 0.000 0.823 49 E CB 1.933 31.843 29.700 0.349 0.000 1.081 49 E HN 0.412 nan 8.360 nan 0.000 0.396 50 I N 3.053 123.547 120.570 -0.127 0.000 2.385 50 I HA 0.271 4.441 4.170 0.000 0.000 0.294 50 I C -0.687 175.251 176.117 -0.299 0.000 0.988 50 I CA -0.190 61.099 61.300 -0.019 0.000 1.265 50 I CB 0.462 38.455 38.000 -0.012 0.000 1.388 50 I HN 0.361 nan 8.210 nan 0.000 0.480 51 F N 3.683 123.707 119.950 0.124 0.000 2.518 51 F HA 0.431 4.958 4.527 0.000 0.000 0.323 51 F C 0.063 175.897 175.800 0.058 0.000 1.129 51 F CA -0.947 57.117 58.000 0.107 0.000 0.920 51 F CB 1.351 40.447 39.000 0.159 0.000 1.160 51 F HN 0.333 nan 8.300 nan 0.000 0.440 52 D N 1.880 122.373 120.400 0.155 0.000 2.253 52 D HA 0.616 5.256 4.640 0.000 0.000 0.249 52 D C -0.838 175.443 176.300 -0.032 0.000 1.049 52 D CA -0.085 53.953 54.000 0.064 0.000 0.929 52 D CB 2.646 43.470 40.800 0.040 0.000 1.176 52 D HN 0.245 nan 8.370 nan 0.000 0.437 53 V N 2.421 122.304 119.914 -0.051 0.000 2.969 53 V HA 0.140 4.260 4.120 0.000 0.000 0.304 53 V C -1.808 174.266 176.094 -0.033 0.000 1.192 53 V CA -1.514 60.707 62.300 -0.131 0.000 0.962 53 V CB 2.585 34.275 31.823 -0.223 0.000 1.045 53 V HN 0.301 nan 8.190 nan 0.000 0.428 54 P HA 0.005 nan 4.420 nan 0.000 0.213 54 P C 0.452 177.786 177.300 0.056 0.000 1.170 54 P CA 1.715 64.830 63.100 0.026 0.000 0.902 54 P CB 0.203 31.912 31.700 0.015 0.000 0.789 55 G N -3.327 105.494 108.800 0.034 0.000 2.949 55 G HA2 0.492 4.452 3.960 0.000 0.000 0.285 55 G HA3 0.492 4.452 3.960 0.000 0.000 0.285 55 G C 0.567 175.495 174.900 0.045 0.000 1.395 55 G CA 0.054 45.179 45.100 0.042 0.000 0.901 55 G HN 0.109 nan 8.290 nan 0.000 0.519 56 A N -1.061 121.787 122.820 0.046 0.000 1.902 56 A HA -0.052 4.268 4.320 0.000 0.000 0.217 56 A C 2.004 179.632 177.584 0.074 0.000 1.181 56 A CA 1.978 54.044 52.037 0.047 0.000 0.623 56 A CB -0.858 18.164 19.000 0.036 0.000 0.818 56 A HN 0.727 nan 8.150 nan 0.000 0.443 57 Y N 0.660 120.927 120.300 -0.055 0.000 2.384 57 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 57 Y C 1.617 177.495 175.900 -0.036 0.000 1.152 57 Y CA 1.912 59.985 58.100 -0.045 0.000 1.258 57 Y CB -0.017 38.413 38.460 -0.050 0.000 0.979 57 Y HN 0.381 nan 8.280 nan 0.000 0.549 58 E N -0.744 119.489 120.200 0.055 0.000 2.479 58 E HA 0.075 4.425 4.350 0.000 0.000 0.193 58 E C 1.880 178.456 176.600 -0.040 0.000 1.049 58 E CA 0.208 56.601 56.400 -0.011 0.000 0.870 58 E CB -0.133 29.558 29.700 -0.014 0.000 0.944 58 E HN 0.512 nan 8.360 nan 0.000 0.492 59 I N 0.911 121.451 120.570 -0.050 0.000 2.233 59 I HA -0.120 4.050 4.170 0.000 0.000 0.243 59 I C -0.802 175.282 176.117 -0.055 0.000 1.093 59 I CA 0.776 62.048 61.300 -0.047 0.000 1.380 59 I CB -1.094 36.870 38.000 -0.061 0.000 1.067 59 I HN 0.079 nan 8.210 nan 0.000 0.413 60 P HA -0.206 nan 4.420 nan 0.000 0.214 60 P C 1.868 179.118 177.300 -0.083 0.000 1.163 60 P CA 1.255 64.294 63.100 -0.103 0.000 0.889 60 P CB 0.007 31.620 31.700 -0.143 0.000 0.790 61 L N -1.594 119.584 121.223 -0.076 0.000 2.083 61 L HA -0.168 4.172 4.340 0.000 0.000 0.209 61 L C 2.244 179.091 176.870 -0.038 0.000 1.083 61 L CA 2.021 56.830 54.840 -0.052 0.000 0.752 61 L CB -1.427 40.609 42.059 -0.037 0.000 0.899 61 L HN -0.017 nan 8.230 nan 0.000 0.433 62 H N -0.612 118.393 119.070 -0.108 0.000 2.321 62 H HA -0.024 4.532 4.556 0.000 0.000 0.300 62 H C 2.169 177.390 175.328 -0.179 0.000 1.087 62 H CA 1.723 57.694 56.048 -0.129 0.000 1.319 62 H CB -0.185 29.508 29.762 -0.114 0.000 1.379 62 H HN 0.453 nan 8.280 nan 0.000 0.501 63 A N 0.647 123.404 122.820 -0.105 0.000 1.883 63 A HA -0.230 4.090 4.320 0.000 0.000 0.217 63 A C 2.261 179.756 177.584 -0.149 0.000 1.186 63 A CA 1.973 53.915 52.037 -0.159 0.000 0.624 63 A CB -0.597 18.328 19.000 -0.124 0.000 0.822 63 A HN 0.461 nan 8.150 nan 0.000 0.444 64 K N -0.983 119.349 120.400 -0.114 0.000 2.063 64 K HA -0.150 4.170 4.320 0.000 0.000 0.208 64 K C 2.018 178.552 176.600 -0.110 0.000 1.048 64 K CA 1.929 58.158 56.287 -0.096 0.000 0.928 64 K CB -0.344 32.110 32.500 -0.078 0.000 0.713 64 K HN 0.467 nan 8.250 nan 0.000 0.442 65 T N 1.658 116.121 114.554 -0.152 0.000 2.708 65 T HA -0.111 4.239 4.350 0.000 0.000 0.266 65 T C 1.793 176.397 174.700 -0.161 0.000 1.037 65 T CA 1.421 63.424 62.100 -0.161 0.000 1.146 65 T CB -0.150 68.584 68.868 -0.223 0.000 0.865 65 T HN 0.148 nan 8.240 nan 0.000 0.435 66 L N 0.785 121.856 121.223 -0.254 0.000 2.017 66 L HA -0.080 4.260 4.340 0.000 0.000 0.208 66 L C 3.084 179.936 176.870 -0.030 0.000 1.073 66 L CA 1.223 55.931 54.840 -0.219 0.000 0.745 66 L CB -0.732 41.010 42.059 -0.528 0.000 0.894 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 A N 0.182 122.963 122.820 -0.064 0.000 1.917 67 A HA -0.264 4.056 4.320 0.000 0.000 0.219 67 A C 2.334 179.930 177.584 0.020 0.000 1.182 67 A CA 1.875 53.915 52.037 0.005 0.000 0.633 67 A CB -0.557 18.424 19.000 -0.031 0.000 0.819 67 A HN 0.299 nan 8.150 nan 0.000 0.448 68 R N -0.445 120.047 120.500 -0.014 0.000 2.241 68 R HA -0.075 4.265 4.340 0.000 0.000 0.224 68 R C 2.140 178.443 176.300 0.004 0.000 1.101 68 R CA 1.498 57.592 56.100 -0.009 0.000 0.995 68 R CB -0.512 29.773 30.300 -0.026 0.000 0.870 68 R HN 0.777 nan 8.270 nan 0.000 0.463 69 T N -3.621 110.947 114.554 0.024 0.000 3.113 69 T HA 0.063 4.413 4.350 0.000 0.000 0.263 69 T C 1.624 176.324 174.700 -0.000 0.000 1.143 69 T CA 0.740 62.852 62.100 0.020 0.000 1.090 69 T CB 0.106 69.003 68.868 0.048 0.000 0.922 69 T HN 0.377 nan 8.240 nan 0.000 0.521 70 G N 1.986 110.792 108.800 0.010 0.000 2.245 70 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 70 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 70 G C 1.166 176.028 174.900 -0.063 0.000 0.985 70 G CA 0.441 45.532 45.100 -0.013 0.000 0.625 70 G HN 0.575 nan 8.290 nan 0.000 0.536 71 R N -0.862 119.542 120.500 -0.161 0.000 2.235 71 R HA 0.173 4.513 4.340 0.000 0.000 0.213 71 R C 0.120 176.086 176.300 -0.557 0.000 1.059 71 R CA 0.845 56.694 56.100 -0.418 0.000 0.997 71 R CB 0.050 29.929 30.300 -0.701 0.000 0.884 71 R HN 0.519 nan 8.270 nan 0.000 0.462 72 Y N -1.640 118.697 120.300 0.062 0.000 2.446 72 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 72 Y C 0.743 176.695 175.900 0.087 0.000 0.984 72 Y CA -0.870 57.291 58.100 0.101 0.000 1.058 72 Y CB 1.650 40.164 38.460 0.090 0.000 1.220 72 Y HN -0.206 nan 8.280 nan 0.000 0.455 73 A N 1.685 124.677 122.820 0.287 0.000 2.123 73 A HA 0.599 4.919 4.320 0.000 0.000 0.214 73 A C 0.704 178.351 177.584 0.105 0.000 1.152 73 A CA 1.086 53.197 52.037 0.123 0.000 0.728 73 A CB -0.199 18.777 19.000 -0.039 0.000 0.814 73 A HN 0.851 nan 8.150 nan 0.000 0.464 74 A N -1.270 121.672 122.820 0.204 0.000 2.597 74 A HA 0.656 4.976 4.320 0.000 0.000 0.292 74 A C -1.387 176.271 177.584 0.123 0.000 1.057 74 A CA -0.455 51.665 52.037 0.138 0.000 0.674 74 A CB 0.507 19.596 19.000 0.150 0.000 1.278 74 A HN 0.268 nan 8.150 nan 0.000 0.416 75 I N 0.528 121.111 120.570 0.022 0.000 2.686 75 I HA 0.570 4.740 4.170 0.000 0.000 0.295 75 I C -1.014 175.030 176.117 -0.122 0.000 1.114 75 I CA -1.078 60.173 61.300 -0.082 0.000 1.038 75 I CB 2.297 40.211 38.000 -0.144 0.000 1.238 75 I HN 0.390 nan 8.210 nan 0.000 0.420 76 V N 3.349 123.119 119.914 -0.241 0.000 2.604 76 V HA 0.763 4.883 4.120 0.000 0.000 0.305 76 V C 0.166 175.937 176.094 -0.539 0.000 1.043 76 V CA -0.482 61.570 62.300 -0.413 0.000 0.888 76 V CB 1.916 33.347 31.823 -0.653 0.000 0.995 76 V HN 0.911 nan 8.190 nan 0.000 0.429 77 G N 2.466 111.012 108.800 -0.424 0.000 2.544 77 G HA2 0.762 4.722 3.960 0.000 0.000 0.313 77 G HA3 0.762 4.722 3.960 0.000 0.000 0.313 77 G C -0.832 173.867 174.900 -0.335 0.000 1.316 77 G CA -0.282 44.612 45.100 -0.345 0.000 0.944 77 G HN 1.119 nan 8.290 nan 0.000 0.489 78 A N 0.861 123.493 122.820 -0.314 0.000 2.393 78 A HA 1.045 5.365 4.320 0.000 0.000 0.306 78 A C -0.156 177.455 177.584 0.045 0.000 1.050 78 A CA -0.107 51.858 52.037 -0.121 0.000 0.724 78 A CB 1.856 20.797 19.000 -0.099 0.000 1.248 78 A HN 2.302 nan 8.150 nan 0.000 0.424 79 A N 0.793 123.715 122.820 0.170 0.000 2.586 79 A HA 0.678 4.998 4.320 0.000 0.000 0.291 79 A C -1.781 176.027 177.584 0.373 0.000 1.062 79 A CA -0.419 51.752 52.037 0.224 0.000 0.666 79 A CB 0.541 19.620 19.000 0.131 0.000 1.281 79 A HN 1.684 nan 8.150 nan 0.000 0.421 80 F N 1.683 121.731 119.950 0.163 0.000 2.427 80 F HA 0.622 5.149 4.527 0.000 0.000 0.348 80 F C -0.852 175.031 175.800 0.138 0.000 1.125 80 F CA -0.526 57.543 58.000 0.116 0.000 0.989 80 F CB 1.613 40.519 39.000 -0.156 0.000 1.165 80 F HN 0.348 nan 8.300 nan 0.000 0.442 81 V N 8.194 127.933 119.914 -0.292 0.000 2.326 81 V HA 0.220 4.340 4.120 0.000 0.000 0.281 81 V C -0.117 175.656 176.094 -0.536 0.000 1.015 81 V CA -0.779 61.354 62.300 -0.279 0.000 0.823 81 V CB 1.285 32.997 31.823 -0.186 0.000 1.009 81 V HN 0.588 nan 8.190 nan 0.000 0.436 82 I N 4.817 125.107 120.570 -0.466 0.000 2.347 82 I HA 0.305 4.475 4.170 0.000 0.000 0.294 82 I C -0.169 175.648 176.117 -0.500 0.000 1.090 82 I CA 0.338 61.339 61.300 -0.499 0.000 1.314 82 I CB 0.789 38.685 38.000 -0.173 0.000 1.423 82 I HN 0.627 nan 8.210 nan 0.000 0.503 83 D N 6.199 126.356 120.400 -0.404 0.000 2.210 83 D HA 0.628 5.268 4.640 0.000 0.000 0.249 83 D C 0.017 176.084 176.300 -0.387 0.000 1.078 83 D CA 0.578 54.415 54.000 -0.273 0.000 0.875 83 D CB 1.374 42.040 40.800 -0.223 0.000 1.175 83 D HN 0.893 nan 8.370 nan 0.000 0.440 84 G N 1.117 109.807 108.800 -0.183 0.000 2.906 84 G HA2 0.521 4.481 3.960 0.000 0.000 0.686 84 G HA3 0.521 4.481 3.960 0.000 0.000 0.686 84 G C -0.010 174.940 174.900 0.085 0.000 1.170 84 G CA -0.196 44.626 45.100 -0.462 0.000 0.775 84 G HN 1.207 nan 8.290 nan 0.000 0.630 85 G N 0.150 109.156 108.800 0.343 0.000 2.339 85 G HA2 0.458 4.418 3.960 0.000 0.000 0.275 85 G HA3 0.458 4.418 3.960 0.000 0.000 0.275 85 G C 0.769 175.814 174.900 0.242 0.000 1.323 85 G CA 0.131 45.440 45.100 0.349 0.000 0.927 85 G HN 1.326 nan 8.290 nan 0.000 0.486 86 I N -0.150 120.546 120.570 0.209 0.000 2.361 86 I HA 0.037 4.207 4.170 0.000 0.000 0.251 86 I C 0.967 176.945 176.117 -0.232 0.000 1.133 86 I CA 1.060 62.366 61.300 0.011 0.000 1.413 86 I CB -1.294 36.718 38.000 0.020 0.000 1.073 86 I HN 0.278 nan 8.210 nan 0.000 0.424 87 Y N 1.432 121.728 120.300 -0.008 0.000 2.313 87 Y HA 0.271 4.821 4.550 0.000 0.000 0.332 87 Y C 0.750 176.486 175.900 -0.274 0.000 1.071 87 Y CA -1.129 56.870 58.100 -0.168 0.000 1.169 87 Y CB 0.263 38.538 38.460 -0.309 0.000 1.192 87 Y HN -0.039 nan 8.280 nan 0.000 0.487 88 D N 2.011 122.327 120.400 -0.140 0.000 2.417 88 D HA 0.014 4.654 4.640 0.000 0.000 0.250 88 D C -0.022 176.139 176.300 -0.232 0.000 1.166 88 D CA 0.637 54.554 54.000 -0.139 0.000 0.881 88 D CB 0.516 41.281 40.800 -0.058 0.000 1.164 88 D HN 0.734 nan 8.370 nan 0.000 0.467 89 H N 0.276 119.277 119.070 -0.115 0.000 3.058 89 H HA 0.027 4.583 4.556 0.000 0.000 0.266 89 H C 1.070 176.303 175.328 -0.159 0.000 1.135 89 H CA -0.167 55.821 56.048 -0.100 0.000 1.174 89 H CB 0.773 30.458 29.762 -0.128 0.000 1.581 89 H HN 0.366 nan 8.280 nan 0.000 0.553 90 D N 0.633 120.924 120.400 -0.181 0.000 2.219 90 D HA -0.190 4.450 4.640 0.000 0.000 0.205 90 D C 1.503 177.703 176.300 -0.166 0.000 0.970 90 D CA 0.761 54.631 54.000 -0.216 0.000 0.851 90 D CB -0.584 40.040 40.800 -0.295 0.000 0.943 90 D HN 0.367 nan 8.370 nan 0.000 0.488 91 F N 1.005 120.953 119.950 -0.003 0.000 2.126 91 F HA -0.186 4.341 4.527 0.000 0.000 0.299 91 F C 2.728 178.542 175.800 0.023 0.000 1.096 91 F CA 0.728 58.728 58.000 -0.000 0.000 1.255 91 F CB -0.314 38.673 39.000 -0.021 0.000 0.997 91 F HN -0.133 nan 8.300 nan 0.000 0.479 92 V N 0.003 120.037 119.914 0.200 0.000 2.307 92 V HA -0.296 3.824 4.120 0.000 0.000 0.245 92 V C 2.573 178.744 176.094 0.130 0.000 1.045 92 V CA 1.739 64.136 62.300 0.162 0.000 1.024 92 V CB -1.219 30.640 31.823 0.061 0.000 0.651 92 V HN 0.370 nan 8.190 nan 0.000 0.449 93 A N -0.326 122.522 122.820 0.047 0.000 1.892 93 A HA -0.284 4.036 4.320 0.000 0.000 0.218 93 A C 2.397 179.991 177.584 0.016 0.000 1.188 93 A CA 2.779 54.817 52.037 0.002 0.000 0.631 93 A CB -1.133 17.831 19.000 -0.058 0.000 0.822 93 A HN 0.501 nan 8.150 nan 0.000 0.447 94 T N 0.127 114.700 114.554 0.031 0.000 2.684 94 T HA -0.048 4.302 4.350 0.000 0.000 0.267 94 T C 2.208 176.939 174.700 0.052 0.000 1.036 94 T CA 1.732 63.855 62.100 0.039 0.000 1.148 94 T CB -0.478 68.425 68.868 0.059 0.000 0.863 94 T HN 0.633 nan 8.240 nan 0.000 0.436 95 A N 0.712 123.590 122.820 0.097 0.000 1.933 95 A HA -0.045 4.275 4.320 0.000 0.000 0.218 95 A C 2.559 180.143 177.584 -0.001 0.000 1.175 95 A CA 1.362 53.445 52.037 0.077 0.000 0.628 95 A CB -0.862 18.259 19.000 0.201 0.000 0.814 95 A HN 0.376 nan 8.150 nan 0.000 0.444 96 V N -0.082 119.843 119.914 0.018 0.000 2.323 96 V HA -0.198 3.922 4.120 0.000 0.000 0.244 96 V C 2.383 178.452 176.094 -0.042 0.000 1.041 96 V CA 1.871 64.151 62.300 -0.032 0.000 1.025 96 V CB -0.590 31.234 31.823 0.002 0.000 0.656 96 V HN 0.559 nan 8.190 nan 0.000 0.451 97 I N 0.347 120.900 120.570 -0.027 0.000 2.394 97 I HA -0.210 3.960 4.170 0.000 0.000 0.251 97 I C 2.204 178.301 176.117 -0.033 0.000 1.136 97 I CA 1.627 62.906 61.300 -0.035 0.000 1.425 97 I CB -0.466 37.515 38.000 -0.032 0.000 1.079 97 I HN 0.407 nan 8.210 nan 0.000 0.425 98 N N 0.464 119.149 118.700 -0.024 0.000 2.171 98 N HA -0.106 4.634 4.740 0.000 0.000 0.184 98 N C 2.029 177.517 175.510 -0.038 0.000 1.021 98 N CA 0.999 54.035 53.050 -0.023 0.000 0.854 98 N CB -0.225 38.257 38.487 -0.010 0.000 0.994 98 N HN 0.351 nan 8.380 nan 0.000 0.426 99 G N 1.108 109.876 108.800 -0.053 0.000 2.422 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 99 G C 1.470 176.327 174.900 -0.072 0.000 1.146 99 G CA 0.514 45.569 45.100 -0.074 0.000 0.769 99 G HN 0.178 nan 8.290 nan 0.000 0.547 100 M N -0.669 118.889 119.600 -0.069 0.000 2.132 100 M HA 0.005 4.485 4.480 0.000 0.000 0.263 100 M C 2.536 178.803 176.300 -0.055 0.000 1.065 100 M CA 1.437 56.696 55.300 -0.068 0.000 1.122 100 M CB -0.207 32.350 32.600 -0.072 0.000 1.365 100 M HN 0.338 nan 8.290 nan 0.000 0.411 101 M N 0.593 120.166 119.600 -0.045 0.000 2.080 101 M HA -0.244 4.236 4.480 0.000 0.000 0.260 101 M C 2.071 178.350 176.300 -0.035 0.000 1.068 101 M CA 1.948 57.226 55.300 -0.036 0.000 1.109 101 M CB -0.725 31.858 32.600 -0.029 0.000 1.342 101 M HN 0.247 nan 8.290 nan 0.000 0.405 102 Q N -0.780 118.997 119.800 -0.038 0.000 2.135 102 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 102 Q C 1.825 177.801 176.000 -0.039 0.000 0.981 102 Q CA 2.130 57.911 55.803 -0.036 0.000 0.856 102 Q CB -0.121 28.594 28.738 -0.039 0.000 0.902 102 Q HN 0.473 nan 8.270 nan 0.000 0.425 103 V N 1.601 121.486 119.914 -0.048 0.000 2.427 103 V HA -0.280 3.840 4.120 0.000 0.000 0.248 103 V C 2.409 178.477 176.094 -0.042 0.000 1.051 103 V CA 2.150 64.420 62.300 -0.050 0.000 1.048 103 V CB -0.619 31.166 31.823 -0.063 0.000 0.666 103 V HN 0.585 nan 8.190 nan 0.000 0.456 104 Q N -0.474 119.302 119.800 -0.040 0.000 2.311 104 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 104 Q C 2.076 178.060 176.000 -0.026 0.000 0.954 104 Q CA 1.407 57.191 55.803 -0.033 0.000 0.885 104 Q CB -0.242 28.476 28.738 -0.032 0.000 0.963 104 Q HN 0.527 nan 8.270 nan 0.000 0.471 105 L N 0.558 121.766 121.223 -0.026 0.000 2.240 105 L HA -0.046 4.294 4.340 0.000 0.000 0.211 105 L C 2.496 179.353 176.870 -0.021 0.000 1.106 105 L CA 1.241 56.069 54.840 -0.021 0.000 0.793 105 L CB -0.127 41.920 42.059 -0.020 0.000 0.927 105 L HN 0.398 nan 8.230 nan 0.000 0.446 106 E N -0.253 119.933 120.200 -0.024 0.000 2.122 106 E HA -0.154 4.196 4.350 0.000 0.000 0.190 106 E C 1.900 178.487 176.600 -0.022 0.000 0.977 106 E CA 1.504 57.890 56.400 -0.023 0.000 0.820 106 E CB 0.294 29.978 29.700 -0.027 0.000 0.770 106 E HN 0.434 nan 8.360 nan 0.000 0.462 107 T N -2.624 111.916 114.554 -0.023 0.000 3.037 107 T HA 0.115 4.465 4.350 0.000 0.000 0.252 107 T C 0.431 175.122 174.700 -0.015 0.000 1.073 107 T CA 0.370 62.458 62.100 -0.020 0.000 1.091 107 T CB 0.126 68.980 68.868 -0.023 0.000 0.935 107 T HN 0.223 nan 8.240 nan 0.000 0.488 108 E N 0.057 120.247 120.200 -0.016 0.000 2.868 108 E HA -0.118 4.232 4.350 0.000 0.000 0.278 108 E C -0.896 175.697 176.600 -0.011 0.000 1.009 108 E CA 0.205 56.596 56.400 -0.014 0.000 0.856 108 E CB -2.107 27.585 29.700 -0.013 0.000 1.428 108 E HN 0.474 nan 8.360 nan 0.000 0.423 109 V N 0.799 120.707 119.914 -0.009 0.000 2.417 109 V HA 0.309 4.429 4.120 0.000 0.000 0.291 109 V C -2.011 174.079 176.094 -0.007 0.000 1.024 109 V CA -1.782 60.519 62.300 0.001 0.000 0.861 109 V CB 1.580 33.412 31.823 0.015 0.000 0.985 109 V HN -0.064 nan 8.190 nan 0.000 0.436 110 P HA 0.114 nan 4.420 nan 0.000 0.265 110 P C -0.814 176.478 177.300 -0.013 0.000 1.193 110 P CA 0.190 63.285 63.100 -0.007 0.000 0.765 110 P CB 0.529 32.230 31.700 0.001 0.000 0.823 111 V N 5.260 125.157 119.914 -0.028 0.000 2.443 111 V HA 0.248 4.368 4.120 0.000 0.000 0.293 111 V C -0.081 175.982 176.094 -0.052 0.000 1.021 111 V CA -0.553 61.716 62.300 -0.051 0.000 0.848 111 V CB 1.361 33.143 31.823 -0.068 0.000 0.998 111 V HN 0.314 nan 8.190 nan 0.000 0.424 112 L N 3.702 124.889 121.223 -0.061 0.000 2.325 112 L HA 0.571 4.912 4.340 0.000 0.000 0.279 112 L C 0.541 177.346 176.870 -0.108 0.000 1.054 112 L CA 0.373 55.177 54.840 -0.059 0.000 0.804 112 L CB 1.777 43.824 42.059 -0.019 0.000 1.200 112 L HN 0.649 nan 8.230 nan 0.000 0.436 113 S N 1.850 117.497 115.700 -0.089 0.000 2.429 113 S HA 0.578 5.048 4.470 0.000 0.000 0.302 113 S C -0.256 174.273 174.600 -0.119 0.000 1.115 113 S CA -0.563 57.572 58.200 -0.108 0.000 1.095 113 S CB 0.724 63.877 63.200 -0.080 0.000 0.987 113 S HN 0.344 nan 8.310 nan 0.000 0.474 114 V N 5.985 125.808 119.914 -0.151 0.000 2.727 114 V HA 0.289 4.409 4.120 0.000 0.000 0.336 114 V C -0.543 175.491 176.094 -0.100 0.000 1.228 114 V CA -0.443 61.761 62.300 -0.159 0.000 1.270 114 V CB 0.729 32.455 31.823 -0.161 0.000 1.486 114 V HN 0.721 nan 8.190 nan 0.000 0.638 115 V N 3.533 123.401 119.914 -0.077 0.000 2.277 115 V HA 0.409 4.529 4.120 0.000 0.000 0.269 115 V C -0.242 175.831 176.094 -0.035 0.000 1.036 115 V CA -0.357 61.932 62.300 -0.019 0.000 0.821 115 V CB 1.337 33.139 31.823 -0.035 0.000 1.052 115 V HN 0.281 nan 8.190 nan 0.000 0.462 116 L N 4.335 125.563 121.223 0.008 0.000 2.325 116 L HA 0.627 4.967 4.340 0.000 0.000 0.279 116 L C 0.547 177.366 176.870 -0.086 0.000 1.054 116 L CA 0.248 55.076 54.840 -0.019 0.000 0.804 116 L CB 1.498 43.549 42.059 -0.015 0.000 1.200 116 L HN 0.520 nan 8.230 nan 0.000 0.436 117 T N 3.649 118.115 114.554 -0.145 0.000 2.963 117 T HA 0.412 4.762 4.350 0.000 0.000 0.328 117 T C -2.305 172.246 174.700 -0.250 0.000 1.048 117 T CA -0.901 61.038 62.100 -0.269 0.000 1.033 117 T CB 1.383 70.113 68.868 -0.230 0.000 1.010 117 T HN 0.411 nan 8.240 nan 0.000 0.469 118 P HA 0.221 nan 4.420 nan 0.000 0.274 118 P C 0.628 177.869 177.300 -0.098 0.000 1.231 118 P CA -0.368 62.685 63.100 -0.078 0.000 0.790 118 P CB 1.074 32.755 31.700 -0.032 0.000 0.951 119 H N 0.307 119.429 119.070 0.087 0.000 2.422 119 H HA -0.092 4.464 4.556 0.000 0.000 0.298 119 H C 0.230 175.645 175.328 0.145 0.000 1.098 119 H CA 1.583 57.687 56.048 0.094 0.000 1.315 119 H CB 0.129 29.968 29.762 0.129 0.000 1.382 119 H HN 0.507 nan 8.280 nan 0.000 0.523 120 H N -1.463 117.742 119.070 0.226 0.000 4.662 120 H HA 0.073 4.629 4.556 0.000 0.000 0.650 120 H C -0.868 174.590 175.328 0.218 0.000 1.906 120 H CA 0.078 56.228 56.048 0.169 0.000 1.601 120 H CB -0.402 29.451 29.762 0.152 0.000 3.660 120 H HN 0.306 nan 8.280 nan 0.000 0.511 121 S N 4.109 119.888 115.700 0.131 0.000 2.912 121 S HA -0.150 4.320 4.470 0.000 0.000 0.857 121 S C 1.391 176.130 174.600 0.232 0.000 0.919 121 S CA 0.692 58.978 58.200 0.142 0.000 1.424 121 S CB -0.087 63.197 63.200 0.139 0.000 1.019 121 S HN 0.956 nan 8.310 nan 0.000 0.231 122 K N 3.430 123.916 120.400 0.144 0.000 2.277 122 K HA -0.254 4.066 4.320 0.000 0.000 0.206 122 K C 1.436 178.136 176.600 0.166 0.000 1.044 122 K CA 2.271 58.643 56.287 0.141 0.000 0.932 122 K CB -0.866 31.670 32.500 0.060 0.000 0.726 122 K HN 0.760 nan 8.250 nan 0.000 0.473 123 E N 0.976 121.288 120.200 0.186 0.000 2.021 123 E HA -0.188 4.162 4.350 0.000 0.000 0.200 123 E C 2.116 178.777 176.600 0.102 0.000 1.015 123 E CA 1.772 58.256 56.400 0.139 0.000 0.824 123 E CB -0.366 29.471 29.700 0.229 0.000 0.762 123 E HN 0.673 nan 8.360 nan 0.000 0.454 124 H N -1.059 118.089 119.070 0.130 0.000 2.372 124 H HA 0.040 4.596 4.556 0.000 0.000 0.301 124 H C 2.146 177.611 175.328 0.228 0.000 1.065 124 H CA 1.081 57.226 56.048 0.162 0.000 1.364 124 H CB -0.469 29.484 29.762 0.318 0.000 1.406 124 H HN 0.302 nan 8.280 nan 0.000 0.521 125 H N 0.700 119.983 119.070 0.355 0.000 2.390 125 H HA -0.139 4.417 4.556 0.000 0.000 0.298 125 H C 0.802 176.286 175.328 0.259 0.000 1.106 125 H CA 1.765 57.998 56.048 0.309 0.000 1.297 125 H CB 0.225 30.086 29.762 0.166 0.000 1.375 125 H HN 0.421 nan 8.280 nan 0.000 0.509 126 D N -0.357 120.162 120.400 0.199 0.000 2.234 126 D HA -0.099 4.541 4.640 0.000 0.000 0.205 126 D C 1.900 178.300 176.300 0.168 0.000 0.962 126 D CA 0.171 54.245 54.000 0.123 0.000 0.855 126 D CB -0.513 40.337 40.800 0.082 0.000 0.951 126 D HN 0.255 nan 8.370 nan 0.000 0.500 127 F N 0.969 120.863 119.950 -0.092 0.000 2.039 127 F HA -0.105 4.422 4.527 0.000 0.000 0.294 127 F C 1.864 177.580 175.800 -0.140 0.000 1.130 127 F CA 1.152 59.015 58.000 -0.227 0.000 1.189 127 F CB -0.935 37.752 39.000 -0.521 0.000 0.983 127 F HN -0.125 nan 8.300 nan 0.000 0.471 128 F N -0.188 119.742 119.950 -0.033 0.000 2.202 128 F HA -0.244 4.283 4.527 0.000 0.000 0.301 128 F C 2.775 178.531 175.800 -0.073 0.000 1.082 128 F CA 1.599 59.517 58.000 -0.138 0.000 1.313 128 F CB -0.718 38.164 39.000 -0.196 0.000 1.024 128 F HN 0.171 nan 8.300 nan 0.000 0.495 129 H N -0.637 118.428 119.070 -0.010 0.000 2.428 129 H HA -0.029 4.527 4.556 0.000 0.000 0.296 129 H C 2.307 177.669 175.328 0.058 0.000 1.062 129 H CA 0.943 56.978 56.048 -0.022 0.000 1.350 129 H CB -0.074 29.660 29.762 -0.046 0.000 1.403 129 H HN 0.315 nan 8.280 nan 0.000 0.533 130 A N 0.686 123.619 122.820 0.188 0.000 1.841 130 A HA -0.198 4.122 4.320 0.000 0.000 0.214 130 A C 2.177 179.842 177.584 0.135 0.000 1.195 130 A CA 1.452 53.577 52.037 0.147 0.000 0.611 130 A CB -1.065 18.025 19.000 0.150 0.000 0.835 130 A HN 0.513 nan 8.150 nan 0.000 0.443 131 H N -1.902 117.150 119.070 -0.030 0.000 2.321 131 H HA -0.208 4.348 4.556 0.000 0.000 0.295 131 H C 1.905 177.254 175.328 0.035 0.000 1.102 131 H CA 2.283 58.297 56.048 -0.057 0.000 1.266 131 H CB -0.233 29.384 29.762 -0.241 0.000 1.363 131 H HN 0.464 nan 8.280 nan 0.000 0.492 132 F N 1.152 121.023 119.950 -0.132 0.000 2.269 132 F HA -0.115 4.412 4.527 0.000 0.000 0.301 132 F C 2.759 178.499 175.800 -0.100 0.000 1.082 132 F CA 1.375 59.283 58.000 -0.153 0.000 1.360 132 F CB -0.178 38.745 39.000 -0.128 0.000 1.041 132 F HN 0.122 nan 8.300 nan 0.000 0.512 133 K N -0.025 120.442 120.400 0.113 0.000 2.097 133 K HA -0.121 4.199 4.320 0.000 0.000 0.205 133 K C 2.009 178.621 176.600 0.020 0.000 1.050 133 K CA 1.174 57.506 56.287 0.075 0.000 0.938 133 K CB -0.191 32.357 32.500 0.081 0.000 0.718 133 K HN 0.083 nan 8.250 nan 0.000 0.442 134 V N 1.598 121.499 119.914 -0.022 0.000 2.244 134 V HA -0.223 3.897 4.120 0.000 0.000 0.244 134 V C 2.182 178.225 176.094 -0.085 0.000 1.042 134 V CA 1.596 63.872 62.300 -0.039 0.000 1.006 134 V CB -0.366 31.442 31.823 -0.026 0.000 0.641 134 V HN 0.271 nan 8.190 nan 0.000 0.446 135 K N 0.638 120.902 120.400 -0.226 0.000 2.218 135 K HA -0.150 4.170 4.320 0.000 0.000 0.205 135 K C 2.106 178.662 176.600 -0.072 0.000 1.046 135 K CA 1.480 57.629 56.287 -0.231 0.000 0.933 135 K CB -1.155 31.054 32.500 -0.486 0.000 0.728 135 K HN 0.573 nan 8.250 nan 0.000 0.454 136 G N 0.391 109.188 108.800 -0.005 0.000 2.422 136 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 136 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 136 G C 1.677 176.656 174.900 0.133 0.000 1.140 136 G CA 0.631 45.816 45.100 0.141 0.000 0.775 136 G HN 0.148 nan 8.290 nan 0.000 0.545 137 V N 0.706 120.619 119.914 -0.001 0.000 2.323 137 V HA -0.133 3.987 4.120 0.000 0.000 0.244 137 V C 2.617 178.570 176.094 -0.234 0.000 1.041 137 V CA 2.029 64.240 62.300 -0.150 0.000 1.025 137 V CB -0.604 31.163 31.823 -0.093 0.000 0.656 137 V HN 0.432 nan 8.190 nan 0.000 0.451 138 E N 0.669 120.844 120.200 -0.042 0.000 2.070 138 E HA -0.273 4.077 4.350 0.000 0.000 0.197 138 E C 2.328 178.966 176.600 0.064 0.000 1.004 138 E CA 1.496 57.926 56.400 0.050 0.000 0.805 138 E CB -0.398 29.333 29.700 0.052 0.000 0.744 138 E HN 0.592 nan 8.360 nan 0.000 0.451 139 A N 1.447 124.331 122.820 0.107 0.000 1.908 139 A HA -0.173 4.147 4.320 0.000 0.000 0.218 139 A C 2.392 180.176 177.584 0.334 0.000 1.181 139 A CA 1.862 54.035 52.037 0.227 0.000 0.627 139 A CB -0.640 18.530 19.000 0.283 0.000 0.818 139 A HN 0.313 nan 8.150 nan 0.000 0.445 140 A N -0.980 121.934 122.820 0.157 0.000 1.930 140 A HA -0.120 4.200 4.320 0.000 0.000 0.217 140 A C 1.881 179.436 177.584 -0.048 0.000 1.175 140 A CA 1.608 53.546 52.037 -0.165 0.000 0.627 140 A CB -0.879 17.754 19.000 -0.612 0.000 0.815 140 A HN 0.754 nan 8.150 nan 0.000 0.443 141 H N -0.614 118.483 119.070 0.044 0.000 2.321 141 H HA 0.009 4.565 4.556 0.000 0.000 0.300 141 H C 2.554 177.924 175.328 0.070 0.000 1.087 141 H CA 0.994 57.067 56.048 0.041 0.000 1.319 141 H CB -0.005 29.776 29.762 0.031 0.000 1.379 141 H HN 0.546 nan 8.280 nan 0.000 0.501 142 A N 1.273 124.210 122.820 0.196 0.000 1.883 142 A HA -0.188 4.132 4.320 0.000 0.000 0.217 142 A C 2.563 180.236 177.584 0.148 0.000 1.186 142 A CA 1.568 53.691 52.037 0.145 0.000 0.624 142 A CB -1.144 17.927 19.000 0.119 0.000 0.822 142 A HN 0.482 nan 8.150 nan 0.000 0.444 143 A N -0.352 122.590 122.820 0.202 0.000 1.892 143 A HA -0.132 4.188 4.320 0.000 0.000 0.218 143 A C 2.222 179.926 177.584 0.200 0.000 1.188 143 A CA 1.678 53.854 52.037 0.231 0.000 0.631 143 A CB -0.676 18.552 19.000 0.379 0.000 0.822 143 A HN 0.493 nan 8.150 nan 0.000 0.447 144 L N -1.208 120.139 121.223 0.206 0.000 2.017 144 L HA -0.250 4.090 4.340 0.000 0.000 0.208 144 L C 2.981 179.924 176.870 0.123 0.000 1.073 144 L CA 1.912 56.882 54.840 0.216 0.000 0.745 144 L CB -0.477 41.698 42.059 0.194 0.000 0.894 144 L HN 0.567 nan 8.230 nan 0.000 0.432 145 Q N -0.270 119.592 119.800 0.104 0.000 2.046 145 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 145 Q C 2.232 178.250 176.000 0.030 0.000 0.975 145 Q CA 1.633 57.473 55.803 0.062 0.000 0.836 145 Q CB -0.025 28.753 28.738 0.066 0.000 0.896 145 Q HN 0.370 nan 8.270 nan 0.000 0.428 146 I N -0.111 120.479 120.570 0.033 0.000 2.394 146 I HA -0.185 3.985 4.170 0.000 0.000 0.251 146 I C 1.873 177.965 176.117 -0.042 0.000 1.136 146 I CA 0.834 62.136 61.300 0.004 0.000 1.425 146 I CB -0.096 37.914 38.000 0.016 0.000 1.079 146 I HN -0.001 nan 8.210 nan 0.000 0.425 147 V N -0.451 119.412 119.914 -0.084 0.000 2.358 147 V HA -0.233 3.887 4.120 0.000 0.000 0.246 147 V C 2.648 178.627 176.094 -0.192 0.000 1.047 147 V CA 1.896 64.061 62.300 -0.225 0.000 1.035 147 V CB -0.782 30.716 31.823 -0.541 0.000 0.658 147 V HN 0.586 nan 8.190 nan 0.000 0.452 148 S N -0.156 115.474 115.700 -0.116 0.000 2.356 148 S HA -0.254 4.216 4.470 0.000 0.000 0.223 148 S C 2.041 176.615 174.600 -0.045 0.000 1.032 148 S CA 2.021 60.183 58.200 -0.064 0.000 1.005 148 S CB -0.252 62.945 63.200 -0.006 0.000 0.867 148 S HN 0.600 nan 8.310 nan 0.000 0.449 149 E N 1.027 121.208 120.200 -0.031 0.000 2.110 149 E HA -0.062 4.288 4.350 0.000 0.000 0.193 149 E C 2.292 178.874 176.600 -0.029 0.000 0.988 149 E CA 1.268 57.656 56.400 -0.021 0.000 0.804 149 E CB -0.148 29.546 29.700 -0.011 0.000 0.745 149 E HN 0.581 nan 8.360 nan 0.000 0.458 150 R N -0.362 120.112 120.500 -0.044 0.000 2.115 150 R HA -0.021 4.319 4.340 0.000 0.000 0.226 150 R C 2.472 178.745 176.300 -0.045 0.000 1.100 150 R CA 1.266 57.340 56.100 -0.043 0.000 0.980 150 R CB -0.318 29.951 30.300 -0.052 0.000 0.875 150 R HN 0.223 nan 8.270 nan 0.000 0.445 151 S N 0.400 116.066 115.700 -0.057 0.000 2.489 151 S HA -0.003 4.467 4.470 0.000 0.000 0.228 151 S C 1.862 176.445 174.600 -0.029 0.000 0.995 151 S CA 0.240 58.411 58.200 -0.048 0.000 0.934 151 S CB 0.087 63.249 63.200 -0.062 0.000 0.771 151 S HN 0.224 nan 8.310 nan 0.000 0.522 152 R N 0.508 120.993 120.500 -0.024 0.000 2.048 152 R HA 0.244 4.584 4.340 0.000 0.000 0.224 152 R C 2.197 178.489 176.300 -0.013 0.000 1.163 152 R CA 1.033 57.124 56.100 -0.015 0.000 0.956 152 R CB -0.638 29.656 30.300 -0.011 0.000 0.849 152 R HN 0.328 nan 8.270 nan 0.000 0.435 153 I N 1.340 121.901 120.570 -0.014 0.000 2.689 153 I HA -0.225 3.945 4.170 0.000 0.000 0.267 153 I C 0.160 176.270 176.117 -0.013 0.000 1.200 153 I CA 1.360 62.652 61.300 -0.012 0.000 1.442 153 I CB -0.455 37.537 38.000 -0.014 0.000 1.117 153 I HN 0.120 nan 8.210 nan 0.000 0.464 154 A N 0.649 123.460 122.820 -0.015 0.000 3.248 154 A HA 0.756 5.076 4.320 0.000 0.000 0.315 154 A C 0.041 177.618 177.584 -0.012 0.000 0.974 154 A CA 0.349 52.378 52.037 -0.014 0.000 0.939 154 A CB -0.021 18.969 19.000 -0.017 0.000 1.061 154 A HN 0.526 nan 8.150 nan 0.000 0.481 155 A N 0.000 122.815 122.820 -0.009 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 155 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486