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 2gbv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.039 19.000 0.064 0.000 0.831 2 T N 1.412 116.006 114.554 0.066 0.000 2.856 2 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 2 T C -0.550 174.206 174.700 0.092 0.000 1.008 2 T CA -0.464 61.673 62.100 0.062 0.000 0.997 2 T CB 1.387 70.282 68.868 0.046 0.000 0.992 2 T HN 0.602 nan 8.240 nan 0.000 0.454 3 K N 0.817 121.267 120.400 0.084 0.000 2.435 3 K HA 0.856 5.176 4.320 -0.000 0.000 0.251 3 K C -0.945 175.701 176.600 0.076 0.000 0.954 3 K CA -0.932 55.424 56.287 0.114 0.000 0.820 3 K CB 2.570 35.141 32.500 0.118 0.000 1.292 3 K HN 0.689 nan 8.250 nan 0.000 0.436 4 A N 0.916 123.803 122.820 0.112 0.000 2.564 4 A HA 0.865 5.185 4.320 -0.000 0.000 0.288 4 A C -1.685 175.999 177.584 0.166 0.000 1.164 4 A CA -0.742 51.332 52.037 0.062 0.000 0.712 4 A CB 2.065 20.998 19.000 -0.111 0.000 1.303 4 A HN 0.395 nan 8.150 nan 0.000 0.418 5 V N -0.940 119.048 119.914 0.123 0.000 3.048 5 V HA 0.769 4.889 4.120 -0.000 0.000 0.303 5 V C -1.097 175.068 176.094 0.118 0.000 1.214 5 V CA 0.268 62.646 62.300 0.129 0.000 0.984 5 V CB 1.943 33.773 31.823 0.012 0.000 1.054 5 V HN 2.158 nan 8.190 nan 0.000 0.430 6 A N 4.967 127.876 122.820 0.148 0.000 2.359 6 A HA 0.822 5.142 4.320 -0.000 0.000 0.303 6 A C -1.190 176.417 177.584 0.037 0.000 1.066 6 A CA -0.505 51.588 52.037 0.094 0.000 0.730 6 A CB 1.874 20.971 19.000 0.161 0.000 1.211 6 A HN 1.071 nan 8.150 nan 0.000 0.439 7 V N 4.174 124.095 119.914 0.012 0.000 2.348 7 V HA 0.245 4.365 4.120 -0.000 0.000 0.270 7 V C -0.068 176.025 176.094 -0.002 0.000 1.037 7 V CA -0.097 62.201 62.300 -0.003 0.000 0.872 7 V CB 0.713 32.530 31.823 -0.010 0.000 1.002 7 V HN 0.724 nan 8.190 nan 0.000 0.464 8 L N 6.517 127.740 121.223 -0.000 0.000 2.281 8 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 8 L C 0.207 177.068 176.870 -0.015 0.000 1.074 8 L CA -0.084 54.755 54.840 -0.002 0.000 0.817 8 L CB 0.558 42.625 42.059 0.014 0.000 1.168 8 L HN 0.567 nan 8.230 nan 0.000 0.434 9 K N 2.003 122.391 120.400 -0.021 0.000 2.482 9 K HA 0.826 5.146 4.320 -0.000 0.000 0.257 9 K C -0.330 176.252 176.600 -0.030 0.000 0.969 9 K CA -0.774 55.499 56.287 -0.024 0.000 0.842 9 K CB 2.833 35.322 32.500 -0.020 0.000 1.359 9 K HN 0.708 nan 8.250 nan 0.000 0.441 10 G N -0.152 108.631 108.800 -0.028 0.000 2.731 10 G HA2 0.152 4.112 3.960 -0.000 0.000 0.309 10 G HA3 0.152 4.112 3.960 -0.000 0.000 0.309 10 G C -0.778 174.108 174.900 -0.022 0.000 1.273 10 G CA -0.422 44.661 45.100 -0.030 0.000 0.798 10 G HN 0.509 nan 8.290 nan 0.000 0.509 11 D N -0.157 120.232 120.400 -0.020 0.000 2.350 11 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 11 D C 1.301 177.594 176.300 -0.011 0.000 1.031 11 D CA 0.821 54.813 54.000 -0.014 0.000 0.861 11 D CB 1.054 41.848 40.800 -0.011 0.000 0.926 11 D HN 0.423 nan 8.370 nan 0.000 0.520 12 G N 1.224 110.016 108.800 -0.014 0.000 2.990 12 G HA2 0.332 4.292 3.960 -0.000 0.000 0.208 12 G HA3 0.332 4.292 3.960 -0.000 0.000 0.208 12 G C -1.696 173.195 174.900 -0.015 0.000 1.334 12 G CA -0.582 44.511 45.100 -0.011 0.000 1.024 12 G HN -0.145 nan 8.290 nan 0.000 0.574 13 P HA 0.116 nan 4.420 nan 0.000 0.241 13 P C 0.235 177.517 177.300 -0.030 0.000 1.191 13 P CA 0.055 63.143 63.100 -0.019 0.000 0.771 13 P CB 0.200 31.891 31.700 -0.015 0.000 0.929 14 V N 2.675 122.567 119.914 -0.037 0.000 2.508 14 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 14 V C 0.494 176.562 176.094 -0.042 0.000 1.041 14 V CA 0.229 62.498 62.300 -0.053 0.000 1.016 14 V CB 0.113 31.893 31.823 -0.070 0.000 0.984 14 V HN 0.300 nan 8.190 nan 0.000 0.478 15 Q N 3.814 123.589 119.800 -0.042 0.000 2.435 15 Q HA 0.851 5.191 4.340 -0.000 0.000 0.282 15 Q C -0.564 175.416 176.000 -0.034 0.000 1.020 15 Q CA -0.899 54.885 55.803 -0.032 0.000 0.820 15 Q CB 2.709 31.431 28.738 -0.027 0.000 1.436 15 Q HN 0.794 nan 8.270 nan 0.000 0.395 16 G N 0.748 109.532 108.800 -0.027 0.000 2.506 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.292 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.292 16 G C -1.789 173.093 174.900 -0.030 0.000 1.425 16 G CA -0.860 44.221 45.100 -0.031 0.000 0.788 16 G HN 0.561 nan 8.290 nan 0.000 0.490 17 I N 0.873 121.413 120.570 -0.051 0.000 2.478 17 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 17 I C -0.897 175.142 176.117 -0.130 0.000 1.042 17 I CA -0.798 60.459 61.300 -0.072 0.000 1.067 17 I CB 2.038 39.992 38.000 -0.076 0.000 1.233 17 I HN 0.144 nan 8.210 nan 0.000 0.431 18 I N 5.673 126.161 120.570 -0.136 0.000 2.406 18 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 18 I C -0.341 175.533 176.117 -0.405 0.000 0.999 18 I CA -0.610 60.531 61.300 -0.266 0.000 1.124 18 I CB 1.504 39.425 38.000 -0.132 0.000 1.289 18 I HN 0.537 nan 8.210 nan 0.000 0.441 19 N N 5.895 124.129 118.700 -0.777 0.000 2.487 19 N HA 0.564 5.304 4.740 -0.000 0.000 0.292 19 N C -1.163 173.825 175.510 -0.871 0.000 1.108 19 N CA -0.216 52.293 53.050 -0.902 0.000 0.956 19 N CB 1.993 39.463 38.487 -1.695 0.000 1.176 19 N HN 0.227 nan 8.380 nan 0.000 0.484 20 F N 0.148 119.923 119.950 -0.291 0.000 2.540 20 F HA 0.358 4.885 4.527 -0.000 0.000 0.317 20 F C 0.391 176.271 175.800 0.134 0.000 1.104 20 F CA -0.744 57.252 58.000 -0.007 0.000 0.913 20 F CB 2.039 41.041 39.000 0.003 0.000 1.170 20 F HN 0.349 nan 8.300 nan 0.000 0.450 21 E N 2.264 122.743 120.200 0.466 0.000 2.290 21 E HA 0.316 4.666 4.350 -0.000 0.000 0.274 21 E C -1.759 174.991 176.600 0.250 0.000 0.889 21 E CA -0.688 55.928 56.400 0.360 0.000 0.760 21 E CB 1.925 31.884 29.700 0.431 0.000 1.206 21 E HN 0.702 nan 8.360 nan 0.000 0.419 22 Q N 4.402 124.307 119.800 0.175 0.000 2.337 22 Q HA 0.230 4.570 4.340 -0.000 0.000 0.264 22 Q C 0.017 176.072 176.000 0.090 0.000 1.007 22 Q CA -0.696 55.182 55.803 0.126 0.000 0.727 22 Q CB 0.904 29.710 28.738 0.113 0.000 1.256 22 Q HN 0.417 nan 8.270 nan 0.000 0.467 23 K N 1.155 121.599 120.400 0.073 0.000 2.097 23 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 23 K C -0.003 176.623 176.600 0.043 0.000 1.050 23 K CA 1.179 57.497 56.287 0.052 0.000 0.938 23 K CB 0.366 32.888 32.500 0.037 0.000 0.718 23 K HN 0.525 nan 8.250 nan 0.000 0.442 24 E N -0.433 119.793 120.200 0.043 0.000 2.266 24 E HA 0.136 4.486 4.350 -0.000 0.000 0.268 24 E C 0.647 177.271 176.600 0.039 0.000 0.879 24 E CA -0.212 56.209 56.400 0.036 0.000 0.762 24 E CB 1.855 31.573 29.700 0.029 0.000 1.199 24 E HN -0.009 nan 8.360 nan 0.000 0.422 25 S N 1.639 117.358 115.700 0.033 0.000 2.419 25 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 25 S C 0.939 175.559 174.600 0.034 0.000 1.016 25 S CA 1.275 59.495 58.200 0.032 0.000 0.974 25 S CB -0.210 63.004 63.200 0.023 0.000 0.786 25 S HN 0.541 nan 8.310 nan 0.000 0.492 26 N N 1.491 120.210 118.700 0.031 0.000 2.238 26 N HA 0.280 5.020 4.740 -0.000 0.000 0.222 26 N C 0.343 175.875 175.510 0.035 0.000 1.133 26 N CA 0.188 53.257 53.050 0.031 0.000 0.854 26 N CB 0.048 38.549 38.487 0.023 0.000 1.041 26 N HN 0.434 nan 8.380 nan 0.000 0.510 27 G N 0.670 109.494 108.800 0.041 0.000 2.667 27 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 27 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 27 G C -2.868 172.067 174.900 0.057 0.000 1.259 27 G CA -1.489 43.637 45.100 0.043 0.000 1.019 27 G HN 0.024 nan 8.290 nan 0.000 0.496 28 P HA 0.262 nan 4.420 nan 0.000 0.272 28 P C -0.533 176.827 177.300 0.101 0.000 1.230 28 P CA -0.266 62.879 63.100 0.075 0.000 0.788 28 P CB 1.355 33.093 31.700 0.063 0.000 0.949 29 V N 2.981 122.974 119.914 0.132 0.000 2.370 29 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 29 V C 0.737 176.949 176.094 0.198 0.000 1.029 29 V CA -0.509 61.904 62.300 0.188 0.000 0.870 29 V CB 0.799 32.766 31.823 0.239 0.000 0.984 29 V HN 0.421 nan 8.190 nan 0.000 0.451 30 K N 3.675 124.207 120.400 0.219 0.000 2.258 30 K HA 0.580 4.900 4.320 -0.000 0.000 0.284 30 K C -0.958 175.854 176.600 0.353 0.000 1.051 30 K CA -0.370 56.059 56.287 0.236 0.000 0.923 30 K CB 1.632 34.224 32.500 0.154 0.000 1.046 30 K HN 0.464 nan 8.250 nan 0.000 0.474 31 V N 4.190 124.255 119.914 0.252 0.000 2.444 31 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 31 V C -0.915 175.298 176.094 0.199 0.000 1.022 31 V CA -0.816 61.508 62.300 0.039 0.000 0.850 31 V CB 0.436 32.211 31.823 -0.080 0.000 0.992 31 V HN 0.951 nan 8.190 nan 0.000 0.426 32 W N 3.632 124.819 121.300 -0.187 0.000 3.248 32 W HA 0.903 5.563 4.660 -0.000 0.000 0.311 32 W C -0.222 176.229 176.519 -0.113 0.000 1.258 32 W CA 0.006 57.277 57.345 -0.122 0.000 1.191 32 W CB 1.140 30.553 29.460 -0.078 0.000 1.389 32 W HN 1.012 nan 8.180 nan 0.000 0.561 33 G N 0.503 109.257 108.800 -0.076 0.000 2.404 33 G HA2 0.445 4.405 3.960 -0.000 0.000 0.253 33 G HA3 0.445 4.405 3.960 -0.000 0.000 0.253 33 G C -1.602 173.265 174.900 -0.055 0.000 1.253 33 G CA -0.221 44.788 45.100 -0.152 0.000 0.917 33 G HN 1.179 nan 8.290 nan 0.000 0.480 34 S N -0.756 114.900 115.700 -0.073 0.000 2.575 34 S HA 0.755 5.225 4.470 -0.000 0.000 0.278 34 S C -1.062 173.497 174.600 -0.068 0.000 1.139 34 S CA -0.647 57.519 58.200 -0.057 0.000 0.954 34 S CB 0.916 64.098 63.200 -0.030 0.000 1.054 34 S HN 0.700 nan 8.310 nan 0.000 0.483 35 I N 5.003 125.525 120.570 -0.081 0.000 2.465 35 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 35 I C -0.079 175.991 176.117 -0.078 0.000 1.014 35 I CA -0.748 60.505 61.300 -0.078 0.000 1.093 35 I CB 1.985 39.926 38.000 -0.099 0.000 1.267 35 I HN 0.628 nan 8.210 nan 0.000 0.431 36 K N 3.142 123.504 120.400 -0.064 0.000 2.313 36 K HA 0.812 5.132 4.320 -0.000 0.000 0.235 36 K C 0.588 177.150 176.600 -0.063 0.000 1.035 36 K CA -0.482 55.772 56.287 -0.057 0.000 0.868 36 K CB 1.735 34.212 32.500 -0.038 0.000 1.232 36 K HN 0.714 nan 8.250 nan 0.000 0.459 37 G N 0.144 108.914 108.800 -0.050 0.000 2.143 37 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 37 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 37 G C -0.323 174.540 174.900 -0.062 0.000 0.991 37 G CA 0.281 45.354 45.100 -0.045 0.000 0.689 37 G HN 0.353 nan 8.290 nan 0.000 0.522 38 L N 1.275 122.445 121.223 -0.088 0.000 2.343 38 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 38 L C 1.480 178.347 176.870 -0.004 0.000 1.056 38 L CA -0.403 54.354 54.840 -0.138 0.000 0.804 38 L CB 1.386 43.267 42.059 -0.296 0.000 1.203 38 L HN 0.347 nan 8.230 nan 0.000 0.440 39 T N -1.454 113.160 114.554 0.099 0.000 2.926 39 T HA 0.089 4.439 4.350 -0.000 0.000 0.307 39 T C 0.038 174.877 174.700 0.231 0.000 1.059 39 T CA -0.721 61.476 62.100 0.163 0.000 1.122 39 T CB 0.928 69.902 68.868 0.177 0.000 0.972 39 T HN 0.643 nan 8.240 nan 0.000 0.545 40 E N 0.944 121.214 120.200 0.118 0.000 2.414 40 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 40 E C 0.826 177.469 176.600 0.071 0.000 1.000 40 E CA 0.715 57.168 56.400 0.087 0.000 0.914 40 E CB -0.475 29.250 29.700 0.043 0.000 0.948 40 E HN 1.151 nan 8.360 nan 0.000 0.444 41 G N 2.495 111.331 108.800 0.060 0.000 2.396 41 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 41 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 41 G C -0.865 174.019 174.900 -0.027 0.000 1.248 41 G CA -0.515 44.581 45.100 -0.007 0.000 1.033 41 G HN 0.574 nan 8.290 nan 0.000 0.502 42 L N 1.489 122.645 121.223 -0.112 0.000 2.380 42 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 42 L C 0.258 176.957 176.870 -0.286 0.000 1.138 42 L CA -0.448 54.334 54.840 -0.095 0.000 0.832 42 L CB 0.770 42.797 42.059 -0.054 0.000 1.124 42 L HN 0.538 nan 8.230 nan 0.000 0.454 43 H N 1.783 120.868 119.070 0.025 0.000 2.689 43 H HA 0.210 4.766 4.556 -0.000 0.000 0.346 43 H C 0.043 175.421 175.328 0.083 0.000 1.037 43 H CA -0.676 55.410 56.048 0.064 0.000 1.234 43 H CB 1.974 31.769 29.762 0.054 0.000 1.572 43 H HN 0.766 nan 8.280 nan 0.000 0.524 44 G N 1.706 110.632 108.800 0.209 0.000 2.391 44 G HA2 0.142 4.102 3.960 -0.000 0.000 0.234 44 G HA3 0.142 4.102 3.960 -0.000 0.000 0.234 44 G C -0.925 174.004 174.900 0.049 0.000 1.284 44 G CA 0.206 45.352 45.100 0.077 0.000 0.873 44 G HN 0.393 nan 8.290 nan 0.000 0.549 45 F N 2.496 122.121 119.950 -0.541 0.000 2.745 45 F HA 0.469 4.996 4.527 -0.000 0.000 0.343 45 F C -0.482 175.066 175.800 -0.420 0.000 1.196 45 F CA -0.954 56.864 58.000 -0.305 0.000 1.021 45 F CB 1.120 40.059 39.000 -0.102 0.000 1.297 45 F HN 0.633 nan 8.300 nan 0.000 0.486 46 H N 2.640 121.674 119.070 -0.061 0.000 2.895 46 H HA 0.654 5.210 4.556 -0.000 0.000 0.373 46 H C -1.235 174.038 175.328 -0.092 0.000 1.174 46 H CA -1.374 54.584 56.048 -0.150 0.000 1.144 46 H CB 2.111 31.642 29.762 -0.385 0.000 1.793 46 H HN 0.190 nan 8.280 nan 0.000 0.551 47 V N 3.007 122.949 119.914 0.047 0.000 2.385 47 V HA 0.101 4.220 4.120 -0.000 0.000 0.269 47 V C 0.232 176.380 176.094 0.090 0.000 1.043 47 V CA -0.358 61.982 62.300 0.065 0.000 0.906 47 V CB 0.007 31.854 31.823 0.040 0.000 0.995 47 V HN 0.719 nan 8.190 nan 0.000 0.467 48 H N 2.740 121.824 119.070 0.022 0.000 2.488 48 H HA 0.211 4.767 4.556 -0.000 0.000 0.347 48 H C 0.908 176.191 175.328 -0.076 0.000 1.174 48 H CA -0.366 55.705 56.048 0.039 0.000 1.307 48 H CB 2.155 31.964 29.762 0.079 0.000 1.517 48 H HN 0.743 nan 8.280 nan 0.000 0.554 49 E N 1.749 121.901 120.200 -0.080 0.000 2.058 49 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 49 E C -0.445 175.866 176.600 -0.483 0.000 0.997 49 E CA 1.180 57.346 56.400 -0.389 0.000 0.801 49 E CB 0.234 29.431 29.700 -0.838 0.000 0.746 49 E HN 0.245 nan 8.360 nan 0.000 0.450 50 F N -0.737 119.235 119.950 0.037 0.000 2.443 50 F HA 0.419 4.946 4.527 -0.000 0.000 0.335 50 F C 0.941 176.727 175.800 -0.024 0.000 1.104 50 F CA -0.813 57.184 58.000 -0.005 0.000 1.013 50 F CB 1.774 40.783 39.000 0.014 0.000 1.136 50 F HN -0.123 nan 8.300 nan 0.000 0.470 51 G N 1.263 110.149 108.800 0.143 0.000 3.581 51 G HA2 0.114 4.074 3.960 -0.000 0.000 0.255 51 G HA3 0.114 4.074 3.960 -0.000 0.000 0.255 51 G C -0.784 174.147 174.900 0.052 0.000 1.121 51 G CA -0.095 45.036 45.100 0.051 0.000 1.739 51 G HN 0.491 nan 8.290 nan 0.000 0.646 52 D N 0.221 120.669 120.400 0.080 0.000 2.462 52 D HA 0.110 4.750 4.640 -0.000 0.000 0.245 52 D C 0.077 176.391 176.300 0.023 0.000 1.122 52 D CA -0.570 53.453 54.000 0.038 0.000 0.864 52 D CB 0.597 41.411 40.800 0.024 0.000 1.098 52 D HN 0.200 nan 8.370 nan 0.000 0.541 53 N N 2.510 121.211 118.700 0.003 0.000 2.273 53 N HA -0.044 4.696 4.740 -0.000 0.000 0.231 53 N C 1.069 176.573 175.510 -0.010 0.000 1.134 53 N CA 0.094 53.140 53.050 -0.006 0.000 0.856 53 N CB 0.574 39.053 38.487 -0.012 0.000 1.068 53 N HN 0.426 nan 8.380 nan 0.000 0.510 54 T N -2.351 112.196 114.554 -0.012 0.000 2.821 54 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 54 T C 1.127 175.819 174.700 -0.013 0.000 1.046 54 T CA 0.755 62.846 62.100 -0.016 0.000 1.139 54 T CB -0.036 68.818 68.868 -0.023 0.000 0.871 54 T HN 0.157 nan 8.240 nan 0.000 0.454 55 A N 1.056 123.870 122.820 -0.010 0.000 3.215 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.320 55 A C 1.162 178.743 177.584 -0.006 0.000 1.084 55 A CA -0.141 51.892 52.037 -0.006 0.000 0.969 55 A CB -0.886 18.111 19.000 -0.003 0.000 1.064 55 A HN 1.102 nan 8.150 nan 0.000 0.513 56 G N 0.572 109.366 108.800 -0.011 0.000 2.578 56 G HA2 0.021 3.981 3.960 -0.000 0.000 0.275 56 G HA3 0.021 3.981 3.960 -0.000 0.000 0.275 56 G C 1.273 176.158 174.900 -0.024 0.000 1.271 56 G CA 0.266 45.355 45.100 -0.018 0.000 0.941 56 G HN 1.766 nan 8.290 nan 0.000 0.564 57 A N -1.831 120.963 122.820 -0.044 0.000 2.121 57 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 57 A C 2.539 180.090 177.584 -0.055 0.000 1.154 57 A CA 2.732 54.723 52.037 -0.076 0.000 0.679 57 A CB -0.810 18.113 19.000 -0.127 0.000 0.795 57 A HN 1.326 nan 8.150 nan 0.000 0.458 58 T N 0.981 115.524 114.554 -0.018 0.000 2.720 58 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 58 T C 2.065 176.795 174.700 0.050 0.000 1.037 58 T CA 1.856 63.966 62.100 0.017 0.000 1.144 58 T CB -0.451 68.428 68.868 0.018 0.000 0.864 58 T HN 0.767 nan 8.240 nan 0.000 0.444 59 S N 1.476 117.201 115.700 0.042 0.000 2.603 59 S HA 0.275 4.745 4.470 -0.000 0.000 0.229 59 S C 2.075 176.766 174.600 0.152 0.000 0.972 59 S CA 0.406 58.646 58.200 0.067 0.000 0.935 59 S CB -0.367 62.846 63.200 0.020 0.000 0.769 59 S HN 0.503 nan 8.310 nan 0.000 0.536 60 A N 1.405 124.310 122.820 0.142 0.000 2.209 60 A HA 0.499 4.819 4.320 -0.000 0.000 0.212 60 A C 1.567 179.347 177.584 0.326 0.000 1.158 60 A CA 0.586 52.747 52.037 0.206 0.000 0.742 60 A CB -1.279 17.754 19.000 0.056 0.000 0.790 60 A HN 1.352 nan 8.150 nan 0.000 0.472 61 G N -0.697 108.311 108.800 0.346 0.000 2.645 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.239 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.239 61 G C -2.417 172.647 174.900 0.274 0.000 1.331 61 G CA -0.205 45.088 45.100 0.321 0.000 0.890 61 G HN 0.478 nan 8.290 nan 0.000 0.572 62 P HA 0.262 nan 4.420 nan 0.000 0.289 62 P C -0.045 177.166 177.300 -0.149 0.000 1.299 62 P CA -0.459 62.627 63.100 -0.023 0.000 0.766 62 P CB 0.261 31.874 31.700 -0.146 0.000 1.226 63 H N -1.081 117.680 119.070 -0.516 0.000 3.001 63 H HA -0.007 4.549 4.556 -0.000 0.000 0.334 63 H C 0.076 175.189 175.328 -0.359 0.000 1.034 63 H CA -0.589 55.128 56.048 -0.551 0.000 1.420 63 H CB -0.119 29.376 29.762 -0.445 0.000 1.405 63 H HN 0.279 nan 8.280 nan 0.000 0.593 64 F N 3.731 123.546 119.950 -0.225 0.000 2.557 64 F HA -0.036 4.491 4.527 -0.000 0.000 0.384 64 F C 0.245 175.933 175.800 -0.186 0.000 1.057 64 F CA -0.381 57.492 58.000 -0.213 0.000 1.169 64 F CB -0.045 38.865 39.000 -0.151 0.000 1.070 64 F HN 0.482 nan 8.300 nan 0.000 0.554 65 N N 7.901 126.239 118.700 -0.604 0.000 2.687 65 N HA 0.311 5.051 4.740 -0.000 0.000 0.275 65 N C -2.150 173.044 175.510 -0.527 0.000 1.789 65 N CA -1.483 51.259 53.050 -0.514 0.000 0.806 65 N CB 0.488 38.725 38.487 -0.416 0.000 1.256 65 N HN 0.273 nan 8.380 nan 0.000 0.500 66 P HA -0.021 nan 4.420 nan 0.000 0.223 66 P C 0.709 177.742 177.300 -0.445 0.000 1.151 66 P CA 0.719 63.432 63.100 -0.644 0.000 0.787 66 P CB 0.509 31.590 31.700 -1.031 0.000 0.788 67 L N -1.012 119.987 121.223 -0.373 0.000 2.628 67 L HA 0.190 4.530 4.340 -0.000 0.000 0.229 67 L C 0.365 177.162 176.870 -0.122 0.000 1.137 67 L CA -0.140 54.578 54.840 -0.203 0.000 0.909 67 L CB -0.643 41.319 42.059 -0.162 0.000 1.137 67 L HN -0.183 nan 8.230 nan 0.000 0.470 68 S N 0.934 116.559 115.700 -0.125 0.000 3.628 68 S HA -0.167 4.303 4.470 -0.000 0.000 0.373 68 S C 0.410 174.996 174.600 -0.023 0.000 0.968 68 S CA 0.701 58.861 58.200 -0.067 0.000 1.215 68 S CB -1.070 62.096 63.200 -0.056 0.000 0.912 68 S HN 0.522 nan 8.310 nan 0.000 0.495 69 R N 0.373 120.882 120.500 0.014 0.000 2.875 69 R HA 0.552 4.892 4.340 -0.000 0.000 0.251 69 R C 0.166 176.503 176.300 0.062 0.000 1.123 69 R CA -1.080 55.027 56.100 0.012 0.000 1.064 69 R CB 0.936 31.214 30.300 -0.035 0.000 1.205 69 R HN 0.130 nan 8.270 nan 0.000 0.503 70 K N 0.673 121.041 120.400 -0.053 0.000 2.109 70 K HA 0.139 4.459 4.320 -0.000 0.000 0.243 70 K C -0.239 176.080 176.600 -0.470 0.000 1.006 70 K CA -0.653 55.572 56.287 -0.103 0.000 0.917 70 K CB 0.677 33.142 32.500 -0.058 0.000 1.081 70 K HN 0.473 nan 8.250 nan 0.000 0.468 71 H N -0.649 118.052 119.070 -0.615 0.000 2.815 71 H HA 0.259 4.815 4.556 -0.000 0.000 0.350 71 H C -0.050 175.086 175.328 -0.319 0.000 1.080 71 H CA 1.014 56.645 56.048 -0.695 0.000 1.433 71 H CB 0.607 30.202 29.762 -0.278 0.000 1.432 71 H HN 0.686 nan 8.280 nan 0.000 0.592 72 G N 1.821 110.116 108.800 -0.841 0.000 2.749 72 G HA2 0.492 4.452 3.960 -0.000 0.000 0.300 72 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 72 G C -0.452 174.162 174.900 -0.477 0.000 1.352 72 G CA -0.547 44.262 45.100 -0.485 0.000 0.789 72 G HN 0.882 nan 8.290 nan 0.000 0.509 73 G N -0.677 107.999 108.800 -0.207 0.000 2.504 73 G HA2 0.531 4.491 3.960 -0.000 0.000 0.288 73 G HA3 0.531 4.491 3.960 -0.000 0.000 0.288 73 G C -0.892 173.964 174.900 -0.074 0.000 1.182 73 G CA -0.912 44.129 45.100 -0.098 0.000 0.894 73 G HN 0.327 nan 8.290 nan 0.000 0.521 74 P HA -0.108 nan 4.420 nan 0.000 0.218 74 P C 1.083 178.381 177.300 -0.003 0.000 1.146 74 P CA 1.272 64.376 63.100 0.007 0.000 0.813 74 P CB 0.267 31.997 31.700 0.049 0.000 0.778 75 K N -0.971 119.424 120.400 -0.007 0.000 2.418 75 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 75 K C 0.417 177.004 176.600 -0.021 0.000 1.035 75 K CA 0.126 56.409 56.287 -0.007 0.000 1.003 75 K CB -0.125 32.373 32.500 -0.002 0.000 0.793 75 K HN 0.197 nan 8.250 nan 0.000 0.494 76 D N 1.143 121.519 120.400 -0.041 0.000 2.341 76 D HA -0.033 4.607 4.640 -0.000 0.000 0.245 76 D C 0.961 177.230 176.300 -0.052 0.000 1.106 76 D CA 0.089 54.058 54.000 -0.052 0.000 0.905 76 D CB 1.570 42.322 40.800 -0.080 0.000 1.202 76 D HN -0.035 nan 8.370 nan 0.000 0.426 77 E N 0.973 121.147 120.200 -0.044 0.000 2.072 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 77 E C 0.167 176.732 176.600 -0.059 0.000 0.985 77 E CA 0.957 57.332 56.400 -0.041 0.000 0.801 77 E CB 0.108 29.790 29.700 -0.030 0.000 0.750 77 E HN 0.324 nan 8.360 nan 0.000 0.452 78 E N 0.953 121.111 120.200 -0.071 0.000 1.932 78 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 78 E C -0.799 175.711 176.600 -0.151 0.000 1.159 78 E CA -0.143 56.200 56.400 -0.095 0.000 0.905 78 E CB -0.134 29.516 29.700 -0.083 0.000 1.059 78 E HN 0.241 nan 8.360 nan 0.000 0.400 79 R N 1.901 122.301 120.500 -0.166 0.000 2.734 79 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 79 R C -0.854 175.331 176.300 -0.191 0.000 1.021 79 R CA -0.968 54.981 56.100 -0.251 0.000 0.893 79 R CB 0.671 30.862 30.300 -0.182 0.000 1.244 79 R HN 0.348 nan 8.270 nan 0.000 0.464 80 H N -0.184 118.827 119.070 -0.098 0.000 2.615 80 H HA 0.100 4.656 4.556 -0.000 0.000 0.363 80 H C 1.087 176.349 175.328 -0.110 0.000 1.148 80 H CA -0.621 55.365 56.048 -0.103 0.000 1.401 80 H CB 1.595 31.343 29.762 -0.025 0.000 1.461 80 H HN 0.275 nan 8.280 nan 0.000 0.588 81 V N 2.470 122.351 119.914 -0.055 0.000 2.392 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 81 V C 2.320 178.460 176.094 0.077 0.000 1.059 81 V CA 2.369 64.638 62.300 -0.052 0.000 1.051 81 V CB -0.738 30.957 31.823 -0.212 0.000 0.658 81 V HN 1.086 nan 8.190 nan 0.000 0.455 82 G N -0.696 108.171 108.800 0.112 0.000 2.776 82 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.209 82 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.209 82 G C 0.262 175.219 174.900 0.096 0.000 1.145 82 G CA 0.006 45.187 45.100 0.135 0.000 0.791 82 G HN 0.464 nan 8.290 nan 0.000 0.530 83 D N 0.770 121.234 120.400 0.107 0.000 2.416 83 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 83 D C 1.151 177.530 176.300 0.131 0.000 1.250 83 D CA 0.033 54.107 54.000 0.123 0.000 0.967 83 D CB 1.044 41.817 40.800 -0.045 0.000 1.059 83 D HN 0.139 nan 8.370 nan 0.000 0.512 84 L N 1.172 122.506 121.223 0.185 0.000 2.628 84 L HA 0.223 4.563 4.340 -0.000 0.000 0.229 84 L C 1.587 178.587 176.870 0.215 0.000 1.137 84 L CA -0.153 54.800 54.840 0.189 0.000 0.909 84 L CB -0.206 41.977 42.059 0.206 0.000 1.137 84 L HN 0.539 nan 8.230 nan 0.000 0.470 85 G N 0.863 109.784 108.800 0.200 0.000 2.509 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 85 G C -0.232 174.760 174.900 0.154 0.000 1.152 85 G CA -0.391 44.808 45.100 0.166 0.000 0.951 85 G HN 0.270 nan 8.290 nan 0.000 0.559 86 N N 0.043 118.809 118.700 0.111 0.000 2.292 86 N HA 0.631 5.371 4.740 -0.000 0.000 0.303 86 N C -0.063 175.441 175.510 -0.010 0.000 1.140 86 N CA 0.268 53.362 53.050 0.073 0.000 0.788 86 N CB 2.337 40.856 38.487 0.054 0.000 1.361 86 N HN 1.262 nan 8.380 nan 0.000 0.489 87 V N -1.492 118.375 119.914 -0.079 0.000 2.769 87 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 87 V C 0.021 176.095 176.094 -0.033 0.000 1.058 87 V CA -0.438 61.758 62.300 -0.174 0.000 0.952 87 V CB 1.596 33.156 31.823 -0.439 0.000 1.019 87 V HN 0.553 nan 8.190 nan 0.000 0.445 88 T N 3.244 117.776 114.554 -0.037 0.000 2.770 88 T HA 0.755 5.105 4.350 -0.000 0.000 0.283 88 T C 0.066 174.777 174.700 0.017 0.000 0.988 88 T CA 0.099 62.208 62.100 0.014 0.000 0.957 88 T CB 1.196 70.061 68.868 -0.003 0.000 0.930 88 T HN 1.320 nan 8.240 nan 0.000 0.443 89 A N 3.472 126.339 122.820 0.078 0.000 2.309 89 A HA 0.622 4.942 4.320 -0.000 0.000 0.298 89 A C 0.354 177.959 177.584 0.035 0.000 1.165 89 A CA -0.880 51.184 52.037 0.045 0.000 0.821 89 A CB 0.237 19.280 19.000 0.071 0.000 1.102 89 A HN 0.874 nan 8.150 nan 0.000 0.500 90 D N 1.105 121.513 120.400 0.012 0.000 2.447 90 D HA 0.126 4.766 4.640 -0.000 0.000 0.265 90 D C 1.049 177.358 176.300 0.014 0.000 1.250 90 D CA -0.139 53.867 54.000 0.009 0.000 1.046 90 D CB 0.375 41.175 40.800 0.000 0.000 1.095 90 D HN 0.537 nan 8.370 nan 0.000 0.555 91 K N -1.126 119.280 120.400 0.010 0.000 2.362 91 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 91 K C 0.110 176.716 176.600 0.009 0.000 1.046 91 K CA 0.975 57.268 56.287 0.011 0.000 0.952 91 K CB -0.165 32.340 32.500 0.008 0.000 0.753 91 K HN 0.243 nan 8.250 nan 0.000 0.466 92 D N 0.593 120.996 120.400 0.004 0.000 2.339 92 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 92 D C 0.866 177.165 176.300 -0.002 0.000 1.050 92 D CA 0.854 54.855 54.000 0.001 0.000 0.856 92 D CB 0.801 41.600 40.800 -0.002 0.000 0.922 92 D HN 0.529 nan 8.370 nan 0.000 0.518 93 G N 0.526 109.326 108.800 0.000 0.000 2.141 93 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 93 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 93 G C 0.180 175.064 174.900 -0.027 0.000 0.982 93 G CA 0.040 45.136 45.100 -0.007 0.000 0.662 93 G HN 0.261 nan 8.290 nan 0.000 0.527 94 V N 0.627 120.528 119.914 -0.023 0.000 2.417 94 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 94 V C 0.530 176.600 176.094 -0.040 0.000 1.024 94 V CA -0.278 62.001 62.300 -0.035 0.000 0.861 94 V CB 1.722 33.530 31.823 -0.025 0.000 0.985 94 V HN 1.152 nan 8.190 nan 0.000 0.436 95 A N 3.226 126.006 122.820 -0.066 0.000 2.253 95 A HA 0.543 4.863 4.320 -0.000 0.000 0.316 95 A C -0.275 177.258 177.584 -0.085 0.000 1.327 95 A CA -0.541 51.447 52.037 -0.082 0.000 0.917 95 A CB 0.093 19.016 19.000 -0.128 0.000 1.162 95 A HN 0.770 nan 8.150 nan 0.000 0.535 96 D N 3.062 123.427 120.400 -0.059 0.000 2.468 96 D HA 0.247 4.887 4.640 -0.000 0.000 0.218 96 D C -0.025 176.245 176.300 -0.050 0.000 1.155 96 D CA 0.278 54.255 54.000 -0.038 0.000 0.924 96 D CB 1.201 41.994 40.800 -0.012 0.000 1.029 96 D HN 0.223 nan 8.370 nan 0.000 0.515 97 V N 1.748 121.613 119.914 -0.081 0.000 2.555 97 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 97 V C 0.718 176.815 176.094 0.005 0.000 1.044 97 V CA 0.134 62.360 62.300 -0.123 0.000 1.026 97 V CB 1.399 33.068 31.823 -0.257 0.000 0.981 97 V HN 0.413 nan 8.190 nan 0.000 0.480 98 S N 5.601 121.302 115.700 0.002 0.000 2.680 98 S HA 0.674 5.144 4.470 -0.000 0.000 0.262 98 S C -1.092 173.533 174.600 0.043 0.000 1.138 98 S CA -0.424 57.813 58.200 0.062 0.000 1.072 98 S CB 0.285 63.504 63.200 0.032 0.000 1.097 98 S HN 0.555 nan 8.310 nan 0.000 0.468 99 I N 3.076 123.695 120.570 0.082 0.000 2.647 99 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 99 I C -0.477 175.703 176.117 0.104 0.000 1.078 99 I CA -0.535 60.818 61.300 0.088 0.000 1.048 99 I CB 2.272 40.347 38.000 0.127 0.000 1.239 99 I HN 0.555 nan 8.210 nan 0.000 0.421 100 E N 4.314 124.566 120.200 0.086 0.000 2.210 100 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 100 E C -1.874 174.782 176.600 0.093 0.000 0.883 100 E CA -0.543 55.911 56.400 0.089 0.000 0.761 100 E CB 2.078 31.812 29.700 0.058 0.000 1.156 100 E HN 0.555 nan 8.360 nan 0.000 0.412 101 D N 1.385 121.852 120.400 0.111 0.000 2.879 101 D HA 0.195 4.835 4.640 -0.000 0.000 0.236 101 D C -0.244 176.114 176.300 0.097 0.000 1.171 101 D CA -0.460 53.602 54.000 0.104 0.000 0.868 101 D CB 1.710 42.588 40.800 0.130 0.000 1.598 101 D HN 0.286 nan 8.370 nan 0.000 0.497 102 S N 1.141 116.885 115.700 0.074 0.000 2.554 102 S HA 0.138 4.608 4.470 -0.000 0.000 0.226 102 S C 0.988 175.626 174.600 0.064 0.000 0.980 102 S CA -0.219 58.020 58.200 0.065 0.000 0.939 102 S CB 0.404 63.632 63.200 0.048 0.000 0.832 102 S HN 0.282 nan 8.310 nan 0.000 0.486 103 V N 2.032 121.987 119.914 0.070 0.000 2.788 103 V HA 0.316 4.436 4.120 -0.000 0.000 0.241 103 V C 1.155 177.303 176.094 0.090 0.000 1.083 103 V CA 0.316 62.654 62.300 0.064 0.000 1.103 103 V CB -0.333 31.516 31.823 0.043 0.000 0.800 103 V HN 0.695 nan 8.190 nan 0.000 0.476 104 I N -0.660 119.977 120.570 0.112 0.000 2.754 104 I HA 0.452 4.622 4.170 -0.000 0.000 0.285 104 I C 0.097 176.287 176.117 0.122 0.000 1.166 104 I CA 0.708 62.091 61.300 0.138 0.000 1.417 104 I CB 0.717 38.811 38.000 0.156 0.000 1.382 104 I HN 0.087 nan 8.210 nan 0.000 0.588 105 S N 4.057 119.825 115.700 0.114 0.000 2.569 105 S HA 0.572 5.042 4.470 -0.000 0.000 0.280 105 S C 0.241 174.863 174.600 0.037 0.000 1.111 105 S CA -0.924 57.326 58.200 0.083 0.000 0.887 105 S CB 1.679 64.929 63.200 0.083 0.000 1.095 105 S HN 0.726 nan 8.310 nan 0.000 0.476 106 L N 2.473 123.708 121.223 0.021 0.000 2.592 106 L HA 0.282 4.622 4.340 -0.000 0.000 0.227 106 L C 0.652 177.512 176.870 -0.016 0.000 1.127 106 L CA -0.010 54.813 54.840 -0.027 0.000 0.884 106 L CB -0.185 41.868 42.059 -0.011 0.000 1.065 106 L HN 0.668 nan 8.230 nan 0.000 0.457 107 S N -1.477 114.228 115.700 0.009 0.000 2.720 107 S HA 0.871 5.341 4.470 -0.000 0.000 0.287 107 S C -0.042 174.566 174.600 0.014 0.000 1.168 107 S CA -0.208 57.995 58.200 0.006 0.000 0.832 107 S CB 2.266 65.472 63.200 0.009 0.000 1.166 107 S HN 0.262 nan 8.310 nan 0.000 0.493 108 G N 1.152 109.952 108.800 -0.000 0.000 2.757 108 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.638 108 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.638 108 G C -0.054 174.831 174.900 -0.025 0.000 1.344 108 G CA 0.288 45.377 45.100 -0.017 0.000 0.855 108 G HN 1.287 nan 8.290 nan 0.000 0.537 109 D N -1.237 119.106 120.400 -0.094 0.000 2.348 109 D HA -0.032 4.608 4.640 -0.000 0.000 0.216 109 D C 1.210 177.504 176.300 -0.009 0.000 0.970 109 D CA 1.685 55.622 54.000 -0.104 0.000 0.889 109 D CB -0.328 40.361 40.800 -0.185 0.000 0.912 109 D HN 0.787 nan 8.370 nan 0.000 0.524 110 H N -0.371 118.764 119.070 0.108 0.000 2.469 110 H HA 0.550 5.106 4.556 -0.000 0.000 0.286 110 H C 0.447 175.913 175.328 0.231 0.000 1.106 110 H CA -0.552 55.632 56.048 0.226 0.000 1.055 110 H CB 0.748 30.609 29.762 0.165 0.000 1.618 110 H HN 0.151 nan 8.280 nan 0.000 0.559 111 A N 1.483 124.405 122.820 0.170 0.000 2.520 111 A HA 0.043 4.363 4.320 -0.000 0.000 0.235 111 A C 1.395 178.923 177.584 -0.094 0.000 1.065 111 A CA -0.097 51.967 52.037 0.045 0.000 0.764 111 A CB -0.170 18.822 19.000 -0.014 0.000 1.002 111 A HN 0.691 nan 8.150 nan 0.000 0.502 112 I N 0.041 120.518 120.570 -0.154 0.000 3.684 112 I HA 0.193 4.363 4.170 -0.000 0.000 0.304 112 I C -0.189 175.728 176.117 -0.335 0.000 1.278 112 I CA -0.383 60.719 61.300 -0.330 0.000 1.272 112 I CB -0.257 37.589 38.000 -0.257 0.000 1.029 112 I HN 0.267 nan 8.210 nan 0.000 0.458 113 I N 3.687 124.108 120.570 -0.248 0.000 2.683 113 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 113 I C 1.549 177.556 176.117 -0.184 0.000 1.175 113 I CA 1.197 62.372 61.300 -0.208 0.000 1.429 113 I CB -0.268 37.650 38.000 -0.137 0.000 1.371 113 I HN 0.600 nan 8.210 nan 0.000 0.569 114 G N 6.125 114.830 108.800 -0.160 0.000 2.159 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 114 G C 0.582 175.410 174.900 -0.121 0.000 0.977 114 G CA -0.123 44.909 45.100 -0.114 0.000 0.652 114 G HN 0.598 nan 8.290 nan 0.000 0.531 115 R N -0.635 119.751 120.500 -0.191 0.000 2.719 115 R HA 0.713 5.053 4.340 -0.000 0.000 0.233 115 R C -0.523 175.704 176.300 -0.121 0.000 1.257 115 R CA -0.345 55.641 56.100 -0.190 0.000 1.109 115 R CB 0.666 30.738 30.300 -0.380 0.000 1.447 115 R HN 0.112 nan 8.270 nan 0.000 0.537 116 T N 1.654 116.170 114.554 -0.064 0.000 2.792 116 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 116 T C -0.902 173.797 174.700 -0.001 0.000 0.990 116 T CA -0.605 61.481 62.100 -0.023 0.000 0.960 116 T CB 1.111 69.981 68.868 0.004 0.000 0.939 116 T HN 0.149 nan 8.240 nan 0.000 0.439 117 L N 5.366 126.576 121.223 -0.022 0.000 2.305 117 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 117 L C -0.923 175.916 176.870 -0.052 0.000 1.085 117 L CA -0.052 54.762 54.840 -0.044 0.000 0.813 117 L CB 0.707 42.758 42.059 -0.012 0.000 1.157 117 L HN 0.431 nan 8.230 nan 0.000 0.436 118 V N 5.653 125.537 119.914 -0.049 0.000 2.638 118 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 118 V C -0.611 175.492 176.094 0.016 0.000 1.052 118 V CA -0.816 61.438 62.300 -0.075 0.000 0.885 118 V CB 1.909 33.603 31.823 -0.215 0.000 0.999 118 V HN 0.548 nan 8.190 nan 0.000 0.424 119 V N 4.720 124.649 119.914 0.025 0.000 2.435 119 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 119 V C -0.378 175.726 176.094 0.016 0.000 1.030 119 V CA -0.156 62.239 62.300 0.157 0.000 0.881 119 V CB 1.327 33.253 31.823 0.170 0.000 0.983 119 V HN 0.910 nan 8.190 nan 0.000 0.445 120 H N 3.552 122.726 119.070 0.174 0.000 2.544 120 H HA 0.304 4.860 4.556 -0.000 0.000 0.342 120 H C 0.649 176.138 175.328 0.267 0.000 1.185 120 H CA -0.040 56.125 56.048 0.195 0.000 1.264 120 H CB 2.041 31.940 29.762 0.229 0.000 1.607 120 H HN 0.836 nan 8.280 nan 0.000 0.550 121 E N 1.102 121.506 120.200 0.340 0.000 2.085 121 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 121 E C -0.136 176.606 176.600 0.236 0.000 0.994 121 E CA 1.296 57.860 56.400 0.274 0.000 0.801 121 E CB 0.305 30.113 29.700 0.180 0.000 0.743 121 E HN 0.532 nan 8.360 nan 0.000 0.453 122 K N -1.397 119.098 120.400 0.158 0.000 2.372 122 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 122 K C -0.882 175.718 176.600 0.001 0.000 1.055 122 K CA -0.579 55.703 56.287 -0.008 0.000 0.879 122 K CB 1.082 33.588 32.500 0.010 0.000 1.384 122 K HN -0.019 nan 8.250 nan 0.000 0.465 123 A N 1.029 123.820 122.820 -0.050 0.000 2.498 123 A HA 0.029 4.349 4.320 -0.000 0.000 0.239 123 A C -0.253 177.368 177.584 0.062 0.000 1.068 123 A CA 0.126 52.161 52.037 -0.002 0.000 0.766 123 A CB -0.147 18.843 19.000 -0.017 0.000 1.003 123 A HN 0.691 nan 8.150 nan 0.000 0.497 124 D N 1.313 121.781 120.400 0.113 0.000 2.325 124 D HA 0.125 4.765 4.640 -0.000 0.000 0.251 124 D C 0.352 176.741 176.300 0.148 0.000 1.196 124 D CA -0.172 53.940 54.000 0.186 0.000 0.866 124 D CB 0.922 41.916 40.800 0.323 0.000 1.101 124 D HN 0.533 nan 8.370 nan 0.000 0.476 125 D N 3.913 124.387 120.400 0.123 0.000 2.363 125 D HA -0.090 4.550 4.640 -0.000 0.000 0.226 125 D C 1.217 177.584 176.300 0.112 0.000 1.020 125 D CA -0.061 53.993 54.000 0.090 0.000 0.892 125 D CB -0.539 40.294 40.800 0.055 0.000 0.900 125 D HN 0.575 nan 8.370 nan 0.000 0.531 126 L N -1.469 119.867 121.223 0.188 0.000 4.040 126 L HA -0.229 4.111 4.340 -0.000 0.000 0.410 126 L C 1.300 178.219 176.870 0.082 0.000 1.187 126 L CA 0.219 55.130 54.840 0.118 0.000 0.956 126 L CB -2.231 39.855 42.059 0.046 0.000 2.022 126 L HN 0.426 nan 8.230 nan 0.000 0.897 127 G N -0.727 108.188 108.800 0.190 0.000 2.141 127 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 127 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 127 G C 0.582 175.511 174.900 0.047 0.000 0.982 127 G CA 0.495 45.667 45.100 0.119 0.000 0.662 127 G HN 0.478 nan 8.290 nan 0.000 0.527 128 K N 0.273 120.700 120.400 0.044 0.000 2.498 128 K HA 0.329 4.649 4.320 -0.000 0.000 0.207 128 K C 1.833 178.445 176.600 0.019 0.000 1.033 128 K CA 0.339 56.640 56.287 0.023 0.000 1.138 128 K CB 1.009 33.519 32.500 0.018 0.000 0.860 128 K HN 0.295 nan 8.250 nan 0.000 0.490 129 G N 0.547 109.360 108.800 0.021 0.000 3.042 129 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 129 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 129 G C 0.933 175.836 174.900 0.006 0.000 1.166 129 G CA 0.306 45.414 45.100 0.013 0.000 0.767 129 G HN 0.363 nan 8.290 nan 0.000 0.546 130 G N 0.174 108.977 108.800 0.005 0.000 2.147 130 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 130 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 130 G C 0.013 174.912 174.900 -0.002 0.000 1.005 130 G CA 0.499 45.600 45.100 0.001 0.000 0.713 130 G HN 1.184 nan 8.290 nan 0.000 0.515 131 N N -2.075 116.623 118.700 -0.004 0.000 2.853 131 N HA 0.435 5.175 4.740 -0.000 0.000 0.258 131 N C 0.526 176.029 175.510 -0.013 0.000 1.444 131 N CA -0.412 52.633 53.050 -0.008 0.000 0.837 131 N CB 0.354 38.836 38.487 -0.008 0.000 1.489 131 N HN -0.000 nan 8.380 nan 0.000 0.529 132 E N -0.510 119.681 120.200 -0.015 0.000 2.118 132 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 132 E C 0.563 177.142 176.600 -0.035 0.000 0.992 132 E CA 1.371 57.759 56.400 -0.020 0.000 0.804 132 E CB 0.050 29.739 29.700 -0.018 0.000 0.741 132 E HN 0.676 nan 8.360 nan 0.000 0.458 133 E N 0.582 120.758 120.200 -0.040 0.000 2.110 133 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 133 E C 2.005 178.550 176.600 -0.092 0.000 0.988 133 E CA 1.204 57.565 56.400 -0.065 0.000 0.804 133 E CB -0.273 29.398 29.700 -0.048 0.000 0.745 133 E HN 0.034 nan 8.360 nan 0.000 0.458 134 S N -0.977 114.691 115.700 -0.054 0.000 2.370 134 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 134 S C 1.844 176.434 174.600 -0.017 0.000 1.033 134 S CA 2.062 60.241 58.200 -0.035 0.000 1.011 134 S CB -0.640 62.562 63.200 0.004 0.000 0.852 134 S HN 0.576 nan 8.310 nan 0.000 0.457 135 T N -1.641 112.908 114.554 -0.008 0.000 3.169 135 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 135 T C 1.275 175.987 174.700 0.020 0.000 1.111 135 T CA 0.093 62.207 62.100 0.023 0.000 1.010 135 T CB 0.074 68.944 68.868 0.004 0.000 0.984 135 T HN 0.353 nan 8.240 nan 0.000 0.537 136 K N 0.953 121.312 120.400 -0.069 0.000 2.312 136 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 136 K C 2.122 178.486 176.600 -0.394 0.000 1.121 136 K CA 1.154 57.375 56.287 -0.109 0.000 0.923 136 K CB 0.450 32.873 32.500 -0.130 0.000 1.162 136 K HN 0.432 nan 8.250 nan 0.000 0.478 137 T N -3.456 110.764 114.554 -0.556 0.000 3.004 137 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 137 T C 1.188 175.415 174.700 -0.788 0.000 0.986 137 T CA 0.463 62.090 62.100 -0.787 0.000 0.902 137 T CB 1.043 69.663 68.868 -0.415 0.000 1.118 137 T HN 0.312 nan 8.240 nan 0.000 0.522 138 G N 2.692 111.068 108.800 -0.707 0.000 2.153 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 138 G C 0.393 175.245 174.900 -0.080 0.000 0.994 138 G CA 0.122 45.066 45.100 -0.259 0.000 0.698 138 G HN 0.642 nan 8.290 nan 0.000 0.521 139 N N -2.227 116.408 118.700 -0.107 0.000 2.725 139 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 139 N C 1.404 176.915 175.510 0.001 0.000 1.103 139 N CA 1.519 54.547 53.050 -0.037 0.000 0.707 139 N CB -1.342 37.138 38.487 -0.013 0.000 1.043 139 N HN 1.549 nan 8.380 nan 0.000 0.553 140 A N -0.231 122.583 122.820 -0.010 0.000 2.206 140 A HA 0.430 4.750 4.320 -0.000 0.000 0.211 140 A C 1.595 179.262 177.584 0.138 0.000 1.158 140 A CA 1.666 53.731 52.037 0.047 0.000 0.761 140 A CB -0.161 18.837 19.000 -0.003 0.000 0.801 140 A HN 1.172 nan 8.150 nan 0.000 0.473 141 G N -0.319 108.558 108.800 0.127 0.000 2.562 141 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.250 141 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.250 141 G C 0.415 175.507 174.900 0.320 0.000 1.269 141 G CA 0.407 45.613 45.100 0.177 0.000 0.919 141 G HN 1.773 nan 8.290 nan 0.000 0.574 142 S N -0.037 115.797 115.700 0.223 0.000 2.589 142 S HA 0.532 5.002 4.470 -0.000 0.000 0.265 142 S C 0.507 175.176 174.600 0.115 0.000 1.342 142 S CA 0.331 58.632 58.200 0.167 0.000 1.005 142 S CB 0.876 64.130 63.200 0.089 0.000 0.909 142 S HN 0.806 nan 8.310 nan 0.000 0.555 143 R N 1.723 122.199 120.500 -0.040 0.000 2.196 143 R HA 0.318 4.658 4.340 -0.000 0.000 0.340 143 R C 0.536 176.757 176.300 -0.133 0.000 1.043 143 R CA -0.318 55.626 56.100 -0.260 0.000 0.883 143 R CB 0.350 30.490 30.300 -0.268 0.000 1.078 143 R HN 0.662 nan 8.270 nan 0.000 0.462 144 L N 1.416 122.569 121.223 -0.116 0.000 2.162 144 L HA 0.190 4.530 4.340 -0.000 0.000 0.205 144 L C 0.849 177.681 176.870 -0.064 0.000 1.086 144 L CA 0.641 55.448 54.840 -0.055 0.000 0.778 144 L CB 0.054 42.095 42.059 -0.030 0.000 0.928 144 L HN 0.625 nan 8.230 nan 0.000 0.446 145 A N -0.761 122.010 122.820 -0.082 0.000 2.594 145 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 145 A C -1.520 176.020 177.584 -0.073 0.000 1.071 145 A CA 0.044 52.044 52.037 -0.062 0.000 0.685 145 A CB 1.578 20.553 19.000 -0.041 0.000 1.285 145 A HN 0.055 nan 8.150 nan 0.000 0.405 146 A N -0.297 122.487 122.820 -0.059 0.000 2.606 146 A HA 0.972 5.292 4.320 -0.000 0.000 0.293 146 A C -0.296 177.268 177.584 -0.034 0.000 1.082 146 A CA -0.084 51.916 52.037 -0.060 0.000 0.685 146 A CB 1.501 20.444 19.000 -0.095 0.000 1.284 146 A HN 2.511 nan 8.150 nan 0.000 0.408 147 G N -0.546 108.240 108.800 -0.023 0.000 2.742 147 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 147 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 147 G C -1.245 173.644 174.900 -0.017 0.000 1.436 147 G CA -0.448 44.643 45.100 -0.014 0.000 0.928 147 G HN 1.122 nan 8.290 nan 0.000 0.520 148 V N 1.857 121.757 119.914 -0.023 0.000 2.614 148 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 148 V C 0.617 176.681 176.094 -0.051 0.000 1.049 148 V CA -0.156 62.122 62.300 -0.038 0.000 1.038 148 V CB 1.178 32.981 31.823 -0.033 0.000 0.980 148 V HN 0.539 nan 8.190 nan 0.000 0.481 149 I N 4.619 125.129 120.570 -0.099 0.000 2.363 149 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 149 I C 0.978 177.011 176.117 -0.141 0.000 1.075 149 I CA 0.519 61.723 61.300 -0.159 0.000 1.333 149 I CB 0.448 38.240 38.000 -0.347 0.000 1.415 149 I HN 0.735 nan 8.210 nan 0.000 0.502 150 G N 6.525 115.272 108.800 -0.088 0.000 2.441 150 G HA2 0.661 4.621 3.960 -0.000 0.000 0.334 150 G HA3 0.661 4.621 3.960 -0.000 0.000 0.334 150 G C -0.375 174.491 174.900 -0.057 0.000 1.161 150 G CA -0.806 44.255 45.100 -0.065 0.000 0.935 150 G HN 0.466 nan 8.290 nan 0.000 0.488 151 I N 1.211 121.753 120.570 -0.046 0.000 2.618 151 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 151 I C 0.941 177.053 176.117 -0.008 0.000 1.146 151 I CA 0.237 61.520 61.300 -0.028 0.000 1.425 151 I CB 1.001 38.988 38.000 -0.022 0.000 1.383 151 I HN 0.497 nan 8.210 nan 0.000 0.562 152 A N 6.289 129.114 122.820 0.008 0.000 2.322 152 A HA 0.478 4.798 4.320 -0.000 0.000 0.327 152 A C -0.306 177.295 177.584 0.027 0.000 1.134 152 A CA -0.587 51.461 52.037 0.019 0.000 0.831 152 A CB 1.310 20.327 19.000 0.028 0.000 1.288 152 A HN 0.722 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481