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 1uxm_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 0.628 115.212 114.554 0.049 0.000 3.075 2 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 2 T C 0.394 175.154 174.700 0.099 0.000 0.979 2 T CA 0.758 62.901 62.100 0.071 0.000 1.033 2 T CB 0.143 69.050 68.868 0.065 0.000 1.104 2 T HN 0.626 nan 8.240 nan 0.000 0.473 3 K N 1.303 121.754 120.400 0.085 0.000 2.378 3 K HA 0.793 5.113 4.320 -0.000 0.000 0.252 3 K C -1.599 175.037 176.600 0.061 0.000 0.931 3 K CA -0.613 55.736 56.287 0.103 0.000 0.794 3 K CB 3.290 35.857 32.500 0.111 0.000 1.181 3 K HN -0.080 nan 8.250 nan 0.000 0.425 4 V N 1.973 121.929 119.914 0.070 0.000 3.114 4 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 4 V C -1.357 174.776 176.094 0.065 0.000 1.168 4 V CA -0.868 61.444 62.300 0.021 0.000 1.015 4 V CB 2.590 34.382 31.823 -0.051 0.000 1.050 4 V HN 0.553 nan 8.190 nan 0.000 0.433 5 V N 2.736 122.666 119.914 0.026 0.000 2.971 5 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 5 V C -1.442 174.674 176.094 0.037 0.000 1.130 5 V CA -0.324 61.999 62.300 0.039 0.000 0.964 5 V CB 2.032 33.844 31.823 -0.019 0.000 1.029 5 V HN 1.136 nan 8.190 nan 0.000 0.427 6 C N 5.649 124.994 119.300 0.074 0.000 2.608 6 C HA 0.784 5.244 4.460 -0.000 0.000 0.325 6 C C -0.906 174.102 174.990 0.029 0.000 1.147 6 C CA -0.317 58.733 59.018 0.053 0.000 1.359 6 C CB 0.955 28.766 27.740 0.118 0.000 1.912 6 C HN 0.810 nan 8.230 nan 0.000 0.466 7 V N 7.499 127.415 119.914 0.004 0.000 2.350 7 V HA 0.365 4.485 4.120 -0.000 0.000 0.276 7 V C 0.061 176.153 176.094 -0.003 0.000 1.028 7 V CA -0.181 62.117 62.300 -0.003 0.000 0.860 7 V CB 1.162 32.978 31.823 -0.012 0.000 0.990 7 V HN 0.752 nan 8.190 nan 0.000 0.453 8 L N 6.231 127.456 121.223 0.002 0.000 2.290 8 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 8 L C 0.139 176.999 176.870 -0.017 0.000 1.078 8 L CA -0.078 54.759 54.840 -0.004 0.000 0.815 8 L CB 0.637 42.704 42.059 0.014 0.000 1.162 8 L HN 0.568 nan 8.230 nan 0.000 0.435 9 K N 1.606 121.991 120.400 -0.025 0.000 2.512 9 K HA 0.827 5.147 4.320 -0.000 0.000 0.263 9 K C -0.366 176.214 176.600 -0.032 0.000 0.966 9 K CA -0.772 55.500 56.287 -0.026 0.000 0.851 9 K CB 2.633 35.120 32.500 -0.022 0.000 1.395 9 K HN 0.689 nan 8.250 nan 0.000 0.440 10 G N -0.216 108.566 108.800 -0.030 0.000 2.911 10 G HA2 0.177 4.137 3.960 -0.000 0.000 0.299 10 G HA3 0.177 4.137 3.960 -0.000 0.000 0.299 10 G C -0.781 174.106 174.900 -0.022 0.000 1.283 10 G CA -0.418 44.663 45.100 -0.031 0.000 0.805 10 G HN 0.497 nan 8.290 nan 0.000 0.548 11 D N -0.369 120.019 120.400 -0.019 0.000 2.349 11 D HA 0.199 4.839 4.640 -0.000 0.000 0.215 11 D C 1.402 177.696 176.300 -0.010 0.000 1.016 11 D CA 0.892 54.884 54.000 -0.013 0.000 0.870 11 D CB 0.719 41.514 40.800 -0.009 0.000 0.917 11 D HN 0.437 nan 8.370 nan 0.000 0.524 12 G N 0.848 109.640 108.800 -0.013 0.000 3.008 12 G HA2 0.327 4.287 3.960 -0.000 0.000 0.181 12 G HA3 0.327 4.287 3.960 -0.000 0.000 0.181 12 G C -1.669 173.222 174.900 -0.015 0.000 1.309 12 G CA -0.514 44.580 45.100 -0.011 0.000 1.009 12 G HN -0.094 nan 8.290 nan 0.000 0.584 13 P HA 0.175 nan 4.420 nan 0.000 0.255 13 P C 0.051 177.333 177.300 -0.030 0.000 1.248 13 P CA 0.003 63.091 63.100 -0.020 0.000 0.807 13 P CB 0.371 32.061 31.700 -0.017 0.000 1.150 14 V N 2.989 122.881 119.914 -0.037 0.000 2.508 14 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 14 V C 0.517 176.587 176.094 -0.040 0.000 1.041 14 V CA 0.156 62.426 62.300 -0.051 0.000 1.016 14 V CB 0.500 32.281 31.823 -0.070 0.000 0.984 14 V HN 0.285 nan 8.190 nan 0.000 0.478 15 Q N 4.115 123.891 119.800 -0.039 0.000 2.377 15 Q HA 0.821 5.161 4.340 -0.000 0.000 0.279 15 Q C -0.640 175.343 176.000 -0.028 0.000 1.049 15 Q CA -0.815 54.971 55.803 -0.029 0.000 0.825 15 Q CB 2.834 31.558 28.738 -0.023 0.000 1.401 15 Q HN 0.765 nan 8.270 nan 0.000 0.404 16 G N 1.341 110.130 108.800 -0.019 0.000 2.623 16 G HA2 0.601 4.561 3.960 -0.000 0.000 0.290 16 G HA3 0.601 4.561 3.960 -0.000 0.000 0.290 16 G C -1.673 173.218 174.900 -0.014 0.000 1.437 16 G CA -0.830 44.259 45.100 -0.018 0.000 0.798 16 G HN 0.575 nan 8.290 nan 0.000 0.488 17 I N 0.841 121.394 120.570 -0.029 0.000 2.466 17 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 17 I C -0.912 175.155 176.117 -0.083 0.000 1.026 17 I CA -0.854 60.419 61.300 -0.044 0.000 1.078 17 I CB 2.129 40.098 38.000 -0.053 0.000 1.249 17 I HN 0.128 nan 8.210 nan 0.000 0.429 18 I N 5.108 125.631 120.570 -0.078 0.000 2.418 18 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 18 I C -0.522 175.429 176.117 -0.278 0.000 1.008 18 I CA -0.727 60.471 61.300 -0.171 0.000 1.104 18 I CB 1.404 39.396 38.000 -0.013 0.000 1.264 18 I HN 0.574 nan 8.210 nan 0.000 0.438 19 N N 6.008 124.300 118.700 -0.680 0.000 2.509 19 N HA 0.670 5.410 4.740 -0.000 0.000 0.287 19 N C -1.216 173.809 175.510 -0.808 0.000 1.121 19 N CA -0.209 52.337 53.050 -0.841 0.000 0.977 19 N CB 1.195 38.657 38.487 -1.709 0.000 1.167 19 N HN 0.229 nan 8.380 nan 0.000 0.476 20 F N -0.086 119.649 119.950 -0.358 0.000 2.565 20 F HA 0.451 4.978 4.527 -0.000 0.000 0.313 20 F C -0.009 175.837 175.800 0.076 0.000 1.091 20 F CA -0.783 57.185 58.000 -0.053 0.000 0.915 20 F CB 2.056 41.047 39.000 -0.015 0.000 1.208 20 F HN 0.387 nan 8.300 nan 0.000 0.453 21 E N 2.238 122.689 120.200 0.419 0.000 2.304 21 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 21 E C -1.914 174.835 176.600 0.247 0.000 0.898 21 E CA -0.674 55.929 56.400 0.339 0.000 0.764 21 E CB 2.186 32.147 29.700 0.436 0.000 1.216 21 E HN 0.734 nan 8.360 nan 0.000 0.419 22 Q N 4.466 124.370 119.800 0.174 0.000 2.303 22 Q HA 0.279 4.619 4.340 -0.000 0.000 0.267 22 Q C -0.115 175.942 176.000 0.095 0.000 1.011 22 Q CA -0.425 55.457 55.803 0.130 0.000 0.740 22 Q CB 1.315 30.125 28.738 0.119 0.000 1.250 22 Q HN 0.585 nan 8.270 nan 0.000 0.458 23 K N 1.434 121.882 120.400 0.080 0.000 2.097 23 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 23 K C -0.007 176.621 176.600 0.046 0.000 1.050 23 K CA 0.973 57.294 56.287 0.058 0.000 0.938 23 K CB 0.453 32.979 32.500 0.044 0.000 0.718 23 K HN 0.515 nan 8.250 nan 0.000 0.442 24 E N -0.022 120.206 120.200 0.046 0.000 2.343 24 E HA 0.207 4.557 4.350 -0.000 0.000 0.270 24 E C -1.110 175.511 176.600 0.035 0.000 0.895 24 E CA -0.438 55.983 56.400 0.035 0.000 0.767 24 E CB 2.110 31.827 29.700 0.028 0.000 1.248 24 E HN -0.173 nan 8.360 nan 0.000 0.440 25 S N 1.411 117.127 115.700 0.026 0.000 2.552 25 S HA -0.013 4.457 4.470 -0.000 0.000 0.289 25 S C 1.141 175.752 174.600 0.019 0.000 1.304 25 S CA 0.985 59.198 58.200 0.022 0.000 1.063 25 S CB -0.120 63.088 63.200 0.014 0.000 0.848 25 S HN 0.821 nan 8.310 nan 0.000 0.499 26 N N 0.551 119.262 118.700 0.018 0.000 2.921 26 N HA -0.172 4.568 4.740 -0.000 0.000 0.205 26 N C 0.540 176.066 175.510 0.027 0.000 0.945 26 N CA 0.756 53.812 53.050 0.009 0.000 1.048 26 N CB -1.697 36.789 38.487 -0.000 0.000 0.981 26 N HN 0.688 nan 8.380 nan 0.000 0.590 27 G N 0.671 109.494 108.800 0.038 0.000 2.563 27 G HA2 0.555 4.515 3.960 -0.000 0.000 0.283 27 G HA3 0.555 4.515 3.960 -0.000 0.000 0.283 27 G C -2.592 172.347 174.900 0.065 0.000 1.309 27 G CA -0.496 44.631 45.100 0.046 0.000 1.022 27 G HN 0.180 nan 8.290 nan 0.000 0.501 28 P HA 0.248 nan 4.420 nan 0.000 0.269 28 P C -0.553 176.811 177.300 0.107 0.000 1.209 28 P CA -0.282 62.867 63.100 0.081 0.000 0.776 28 P CB 1.061 32.799 31.700 0.064 0.000 0.876 29 V N 3.673 123.670 119.914 0.138 0.000 2.417 29 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 29 V C 0.429 176.639 176.094 0.195 0.000 1.024 29 V CA -0.618 61.794 62.300 0.188 0.000 0.861 29 V CB 1.356 33.322 31.823 0.238 0.000 0.985 29 V HN 0.412 nan 8.190 nan 0.000 0.436 30 K N 3.218 123.751 120.400 0.222 0.000 2.205 30 K HA 0.647 4.967 4.320 -0.000 0.000 0.279 30 K C -1.049 175.747 176.600 0.327 0.000 1.027 30 K CA -0.406 56.024 56.287 0.239 0.000 0.932 30 K CB 1.759 34.371 32.500 0.187 0.000 1.032 30 K HN 0.464 nan 8.250 nan 0.000 0.466 31 V N 4.052 124.095 119.914 0.215 0.000 2.443 31 V HA 0.500 4.620 4.120 -0.000 0.000 0.293 31 V C -1.071 175.104 176.094 0.134 0.000 1.021 31 V CA -0.851 61.413 62.300 -0.060 0.000 0.848 31 V CB 0.443 32.130 31.823 -0.227 0.000 0.998 31 V HN 0.932 nan 8.190 nan 0.000 0.424 32 W N 3.545 124.716 121.300 -0.215 0.000 3.213 32 W HA 0.939 5.599 4.660 -0.000 0.000 0.318 32 W C -0.134 176.320 176.519 -0.109 0.000 1.248 32 W CA -0.061 57.206 57.345 -0.131 0.000 1.187 32 W CB 1.369 30.781 29.460 -0.081 0.000 1.403 32 W HN 0.974 nan 8.180 nan 0.000 0.556 33 G N 0.465 109.265 108.800 0.001 0.000 2.404 33 G HA2 0.439 4.399 3.960 -0.000 0.000 0.253 33 G HA3 0.439 4.399 3.960 -0.000 0.000 0.253 33 G C -1.610 173.270 174.900 -0.034 0.000 1.253 33 G CA -0.218 44.825 45.100 -0.095 0.000 0.917 33 G HN 1.063 nan 8.290 nan 0.000 0.480 34 S N -0.895 114.773 115.700 -0.055 0.000 2.540 34 S HA 0.772 5.242 4.470 -0.000 0.000 0.275 34 S C -1.194 173.374 174.600 -0.054 0.000 1.123 34 S CA -0.646 57.527 58.200 -0.045 0.000 0.907 34 S CB 1.031 64.219 63.200 -0.020 0.000 1.081 34 S HN 0.706 nan 8.310 nan 0.000 0.476 35 I N 3.603 124.132 120.570 -0.067 0.000 2.498 35 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 35 I C -0.351 175.727 176.117 -0.064 0.000 1.032 35 I CA -0.765 60.496 61.300 -0.064 0.000 1.073 35 I CB 2.229 40.178 38.000 -0.085 0.000 1.251 35 I HN 0.464 nan 8.210 nan 0.000 0.426 36 K N 2.540 122.907 120.400 -0.054 0.000 2.313 36 K HA 0.704 5.024 4.320 -0.000 0.000 0.235 36 K C 0.526 177.092 176.600 -0.058 0.000 1.035 36 K CA -0.651 55.607 56.287 -0.049 0.000 0.868 36 K CB 1.603 34.084 32.500 -0.033 0.000 1.232 36 K HN 0.850 nan 8.250 nan 0.000 0.459 37 G N 0.740 109.511 108.800 -0.048 0.000 2.176 37 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 37 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 37 G C -0.310 174.551 174.900 -0.066 0.000 1.024 37 G CA 0.030 45.103 45.100 -0.045 0.000 0.755 37 G HN 0.272 nan 8.290 nan 0.000 0.507 38 L N 0.534 121.702 121.223 -0.091 0.000 2.352 38 L HA 0.669 5.009 4.340 -0.000 0.000 0.269 38 L C 1.422 178.278 176.870 -0.023 0.000 1.034 38 L CA -0.508 54.238 54.840 -0.157 0.000 0.806 38 L CB 1.473 43.348 42.059 -0.308 0.000 1.244 38 L HN 0.339 nan 8.230 nan 0.000 0.447 39 T N -1.985 112.615 114.554 0.077 0.000 2.913 39 T HA 0.119 4.469 4.350 -0.000 0.000 0.297 39 T C -0.002 174.830 174.700 0.219 0.000 1.029 39 T CA -0.736 61.458 62.100 0.156 0.000 1.104 39 T CB 0.965 69.937 68.868 0.172 0.000 0.964 39 T HN 0.613 nan 8.240 nan 0.000 0.532 40 E N 1.062 121.329 120.200 0.112 0.000 2.529 40 E HA 0.383 4.733 4.350 -0.000 0.000 0.259 40 E C 0.777 177.424 176.600 0.078 0.000 0.966 40 E CA 0.872 57.322 56.400 0.083 0.000 0.937 40 E CB -0.533 29.192 29.700 0.042 0.000 0.923 40 E HN 1.126 nan 8.360 nan 0.000 0.468 41 G N 2.293 111.134 108.800 0.067 0.000 2.318 41 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.367 41 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.367 41 G C -1.546 173.340 174.900 -0.023 0.000 1.260 41 G CA -0.681 44.418 45.100 -0.001 0.000 1.055 41 G HN 0.450 nan 8.290 nan 0.000 0.484 42 L N 1.679 122.825 121.223 -0.129 0.000 2.350 42 L HA 0.661 5.001 4.340 -0.000 0.000 0.275 42 L C 0.370 177.027 176.870 -0.354 0.000 1.099 42 L CA -0.335 54.433 54.840 -0.119 0.000 0.808 42 L CB 0.964 42.981 42.059 -0.069 0.000 1.149 42 L HN 0.630 nan 8.230 nan 0.000 0.442 43 H N 1.192 120.281 119.070 0.032 0.000 2.856 43 H HA 0.336 4.892 4.556 -0.000 0.000 0.355 43 H C -0.040 175.342 175.328 0.089 0.000 1.079 43 H CA -0.728 55.360 56.048 0.066 0.000 1.240 43 H CB 1.868 31.661 29.762 0.052 0.000 1.701 43 H HN 0.727 nan 8.280 nan 0.000 0.527 44 G N 1.612 110.539 108.800 0.213 0.000 2.432 44 G HA2 0.227 4.187 3.960 -0.000 0.000 0.239 44 G HA3 0.227 4.187 3.960 -0.000 0.000 0.239 44 G C -0.990 173.947 174.900 0.061 0.000 1.291 44 G CA 0.148 45.314 45.100 0.110 0.000 0.863 44 G HN 0.374 nan 8.290 nan 0.000 0.560 45 F N 2.512 122.205 119.950 -0.429 0.000 2.745 45 F HA 0.493 5.020 4.527 -0.000 0.000 0.343 45 F C -0.507 175.152 175.800 -0.234 0.000 1.196 45 F CA -0.878 56.981 58.000 -0.236 0.000 1.021 45 F CB 1.098 40.068 39.000 -0.049 0.000 1.297 45 F HN 0.657 nan 8.300 nan 0.000 0.486 46 H N 2.824 121.862 119.070 -0.052 0.000 2.980 46 H HA 0.656 5.212 4.556 -0.000 0.000 0.367 46 H C -1.374 173.902 175.328 -0.087 0.000 1.206 46 H CA -1.471 54.508 56.048 -0.115 0.000 1.126 46 H CB 2.179 31.795 29.762 -0.243 0.000 1.838 46 H HN 0.223 nan 8.280 nan 0.000 0.552 47 V N 2.762 122.705 119.914 0.049 0.000 2.364 47 V HA 0.107 4.227 4.120 -0.000 0.000 0.272 47 V C 0.153 176.304 176.094 0.095 0.000 1.036 47 V CA -0.400 61.931 62.300 0.051 0.000 0.880 47 V CB 0.211 32.049 31.823 0.024 0.000 0.991 47 V HN 0.706 nan 8.190 nan 0.000 0.460 48 H N 2.845 121.911 119.070 -0.007 0.000 2.488 48 H HA 0.210 4.766 4.556 0.000 0.000 0.347 48 H C 0.868 176.124 175.328 -0.120 0.000 1.174 48 H CA -0.352 55.706 56.048 0.016 0.000 1.307 48 H CB 2.180 31.982 29.762 0.067 0.000 1.517 48 H HN 0.731 nan 8.280 nan 0.000 0.554 49 E N 1.953 122.056 120.200 -0.163 0.000 2.077 49 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 49 E C -0.450 175.853 176.600 -0.495 0.000 0.989 49 E CA 0.964 57.094 56.400 -0.451 0.000 0.800 49 E CB 0.281 29.476 29.700 -0.843 0.000 0.746 49 E HN 0.247 nan 8.360 nan 0.000 0.452 50 F N -0.598 119.356 119.950 0.006 0.000 2.443 50 F HA 0.412 4.939 4.527 -0.000 0.000 0.335 50 F C 0.954 176.730 175.800 -0.041 0.000 1.104 50 F CA -0.934 57.050 58.000 -0.026 0.000 1.013 50 F CB 1.751 40.751 39.000 0.001 0.000 1.136 50 F HN -0.153 nan 8.300 nan 0.000 0.470 51 G N 1.284 110.156 108.800 0.119 0.000 3.574 51 G HA2 0.081 4.041 3.960 -0.000 0.000 0.262 51 G HA3 0.081 4.041 3.960 -0.000 0.000 0.262 51 G C -0.702 174.223 174.900 0.042 0.000 1.231 51 G CA -0.129 44.990 45.100 0.031 0.000 1.608 51 G HN 0.504 nan 8.290 nan 0.000 0.628 52 D N 0.209 120.657 120.400 0.080 0.000 2.441 52 D HA 0.094 4.734 4.640 -0.000 0.000 0.231 52 D C 0.025 176.340 176.300 0.025 0.000 1.073 52 D CA -0.574 53.448 54.000 0.035 0.000 0.850 52 D CB 0.543 41.357 40.800 0.024 0.000 1.062 52 D HN 0.226 nan 8.370 nan 0.000 0.524 53 N N 2.717 121.418 118.700 0.002 0.000 2.321 53 N HA -0.038 4.702 4.740 -0.000 0.000 0.242 53 N C 0.918 176.422 175.510 -0.010 0.000 1.141 53 N CA 0.001 53.048 53.050 -0.006 0.000 0.864 53 N CB 0.491 38.970 38.487 -0.014 0.000 1.100 53 N HN 0.389 nan 8.380 nan 0.000 0.510 54 T N -2.776 111.771 114.554 -0.012 0.000 2.915 54 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 54 T C 1.067 175.760 174.700 -0.012 0.000 1.071 54 T CA 0.657 62.747 62.100 -0.016 0.000 1.132 54 T CB 0.050 68.904 68.868 -0.024 0.000 0.878 54 T HN 0.180 nan 8.240 nan 0.000 0.479 55 A N 0.622 123.438 122.820 -0.007 0.000 3.214 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.304 55 A C 1.127 178.709 177.584 -0.004 0.000 0.969 55 A CA -0.124 51.910 52.037 -0.005 0.000 0.986 55 A CB -0.677 18.322 19.000 -0.001 0.000 1.073 55 A HN 1.073 nan 8.150 nan 0.000 0.487 56 G N -0.435 108.360 108.800 -0.009 0.000 2.564 56 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.273 56 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.273 56 G C 1.090 175.979 174.900 -0.020 0.000 1.242 56 G CA 0.191 45.282 45.100 -0.015 0.000 0.951 56 G HN 0.918 nan 8.290 nan 0.000 0.564 57 c N 0.266 118.845 118.600 -0.034 0.000 2.481 57 c HA 0.200 4.770 4.570 -0.000 0.000 0.275 57 c C 3.129 177.196 174.090 -0.038 0.000 1.419 57 c CA 1.679 57.970 56.329 -0.062 0.000 1.773 57 c CB -1.417 41.031 42.510 -0.103 0.000 1.862 57 c HN 0.828 nan 8.230 nan 0.000 0.530 58 T N 1.666 116.216 114.554 -0.005 0.000 2.720 58 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 58 T C 1.889 176.627 174.700 0.063 0.000 1.037 58 T CA 2.095 64.213 62.100 0.030 0.000 1.144 58 T CB -0.325 68.559 68.868 0.026 0.000 0.864 58 T HN 0.753 nan 8.240 nan 0.000 0.444 59 S N 1.488 117.219 115.700 0.052 0.000 2.595 59 S HA 0.199 4.669 4.470 -0.000 0.000 0.235 59 S C 2.113 176.812 174.600 0.166 0.000 0.974 59 S CA 0.502 58.748 58.200 0.077 0.000 0.942 59 S CB -0.368 62.849 63.200 0.028 0.000 0.766 59 S HN 0.499 nan 8.310 nan 0.000 0.536 60 A N 1.451 124.362 122.820 0.152 0.000 2.168 60 A HA 0.488 4.808 4.320 -0.000 0.000 0.215 60 A C 1.581 179.364 177.584 0.331 0.000 1.152 60 A CA 0.635 52.797 52.037 0.209 0.000 0.716 60 A CB -1.292 17.750 19.000 0.070 0.000 0.794 60 A HN 1.341 nan 8.150 nan 0.000 0.465 61 G N -0.718 108.292 108.800 0.350 0.000 2.645 61 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.239 61 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.239 61 G C -2.351 172.699 174.900 0.251 0.000 1.331 61 G CA -0.150 45.149 45.100 0.332 0.000 0.890 61 G HN 0.504 nan 8.290 nan 0.000 0.572 62 P HA 0.306 nan 4.420 nan 0.000 0.306 62 P C -0.187 176.962 177.300 -0.251 0.000 1.309 62 P CA -0.527 62.513 63.100 -0.100 0.000 0.759 62 P CB 0.468 32.067 31.700 -0.167 0.000 1.314 63 H N -1.345 117.397 119.070 -0.546 0.000 2.732 63 H HA 0.084 4.640 4.556 -0.000 0.000 0.351 63 H C -0.010 175.109 175.328 -0.349 0.000 1.090 63 H CA -0.661 55.052 56.048 -0.559 0.000 1.431 63 H CB 0.036 29.492 29.762 -0.510 0.000 1.447 63 H HN 0.262 nan 8.280 nan 0.000 0.582 64 F N 3.304 123.109 119.950 -0.243 0.000 2.571 64 F HA -0.041 4.486 4.527 0.000 0.000 0.384 64 F C 0.209 175.883 175.800 -0.209 0.000 1.058 64 F CA -0.310 57.551 58.000 -0.231 0.000 1.200 64 F CB -0.112 38.782 39.000 -0.176 0.000 1.077 64 F HN 0.489 nan 8.300 nan 0.000 0.558 65 N N 7.855 126.246 118.700 -0.515 0.000 2.673 65 N HA 0.303 5.043 4.740 -0.000 0.000 0.265 65 N C -2.138 173.113 175.510 -0.431 0.000 1.709 65 N CA -1.411 51.359 53.050 -0.467 0.000 0.792 65 N CB 0.548 38.820 38.487 -0.358 0.000 1.286 65 N HN 0.265 nan 8.380 nan 0.000 0.506 66 P HA -0.042 nan 4.420 nan 0.000 0.226 66 P C 0.734 177.927 177.300 -0.179 0.000 1.153 66 P CA 0.713 63.611 63.100 -0.337 0.000 0.777 66 P CB 0.553 32.038 31.700 -0.359 0.000 0.794 67 L N -0.802 120.305 121.223 -0.194 0.000 2.628 67 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 67 L C 0.359 177.193 176.870 -0.059 0.000 1.137 67 L CA -0.111 54.678 54.840 -0.085 0.000 0.909 67 L CB -0.623 41.399 42.059 -0.061 0.000 1.137 67 L HN -0.164 nan 8.230 nan 0.000 0.470 68 S N 1.016 116.674 115.700 -0.070 0.000 3.524 68 S HA -0.171 4.299 4.470 -0.000 0.000 0.377 68 S C 0.429 175.029 174.600 0.001 0.000 0.949 68 S CA 0.699 58.880 58.200 -0.032 0.000 1.264 68 S CB -1.141 62.045 63.200 -0.023 0.000 0.918 68 S HN 0.485 nan 8.310 nan 0.000 0.517 69 R N 0.339 120.859 120.500 0.033 0.000 2.893 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.245 69 R C 0.271 176.611 176.300 0.068 0.000 1.192 69 R CA -1.011 55.103 56.100 0.024 0.000 1.077 69 R CB 0.927 31.213 30.300 -0.023 0.000 1.253 69 R HN 0.185 nan 8.270 nan 0.000 0.505 70 K N 0.514 120.890 120.400 -0.041 0.000 2.090 70 K HA 0.134 4.454 4.320 -0.000 0.000 0.250 70 K C -0.248 176.078 176.600 -0.456 0.000 1.004 70 K CA -0.513 55.715 56.287 -0.097 0.000 0.919 70 K CB 0.616 33.079 32.500 -0.063 0.000 1.045 70 K HN 0.439 nan 8.250 nan 0.000 0.471 71 H N -0.717 117.953 119.070 -0.667 0.000 2.732 71 H HA 0.325 4.881 4.556 -0.000 0.000 0.351 71 H C -0.029 175.097 175.328 -0.336 0.000 1.090 71 H CA 0.847 56.417 56.048 -0.796 0.000 1.431 71 H CB 0.740 30.293 29.762 -0.349 0.000 1.447 71 H HN 0.661 nan 8.280 nan 0.000 0.582 72 G N 1.768 110.110 108.800 -0.763 0.000 2.782 72 G HA2 0.480 4.440 3.960 -0.000 0.000 0.304 72 G HA3 0.480 4.440 3.960 -0.000 0.000 0.304 72 G C -0.435 174.188 174.900 -0.461 0.000 1.315 72 G CA -0.505 44.335 45.100 -0.432 0.000 0.791 72 G HN 0.895 nan 8.290 nan 0.000 0.519 73 G N -0.884 107.794 108.800 -0.203 0.000 2.528 73 G HA2 0.549 4.509 3.960 -0.000 0.000 0.289 73 G HA3 0.549 4.509 3.960 -0.000 0.000 0.289 73 G C -1.168 173.680 174.900 -0.087 0.000 1.192 73 G CA -0.918 44.116 45.100 -0.110 0.000 0.921 73 G HN 0.323 nan 8.290 nan 0.000 0.512 74 P HA -0.038 nan 4.420 nan 0.000 0.220 74 P C 1.232 178.530 177.300 -0.003 0.000 1.148 74 P CA 0.970 64.070 63.100 0.001 0.000 0.803 74 P CB 0.311 32.040 31.700 0.048 0.000 0.782 75 K N -0.480 119.916 120.400 -0.007 0.000 2.404 75 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 75 K C 0.110 176.698 176.600 -0.019 0.000 1.023 75 K CA 0.202 56.486 56.287 -0.005 0.000 1.094 75 K CB -0.242 32.258 32.500 0.001 0.000 0.841 75 K HN 0.245 nan 8.250 nan 0.000 0.523 76 D N 1.153 121.529 120.400 -0.040 0.000 2.302 76 D HA -0.003 4.637 4.640 -0.000 0.000 0.248 76 D C 1.113 177.384 176.300 -0.049 0.000 1.094 76 D CA 0.006 53.976 54.000 -0.050 0.000 0.897 76 D CB 1.610 42.363 40.800 -0.079 0.000 1.200 76 D HN 0.087 nan 8.370 nan 0.000 0.429 77 E N 1.268 121.446 120.200 -0.038 0.000 2.106 77 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 77 E C 0.083 176.654 176.600 -0.048 0.000 0.984 77 E CA 0.737 57.118 56.400 -0.031 0.000 0.806 77 E CB 0.286 29.974 29.700 -0.021 0.000 0.750 77 E HN 0.297 nan 8.360 nan 0.000 0.458 78 E N 0.626 120.788 120.200 -0.063 0.000 1.996 78 E HA 0.141 4.490 4.350 -0.000 0.000 0.280 78 E C -1.125 175.388 176.600 -0.144 0.000 1.092 78 E CA -0.245 56.103 56.400 -0.086 0.000 0.862 78 E CB 0.292 29.947 29.700 -0.075 0.000 1.066 78 E HN 0.207 nan 8.360 nan 0.000 0.396 79 R N 1.586 121.986 120.500 -0.166 0.000 2.712 79 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 79 R C -1.127 175.057 176.300 -0.193 0.000 1.032 79 R CA -0.871 55.069 56.100 -0.267 0.000 0.874 79 R CB 0.336 30.504 30.300 -0.221 0.000 1.256 79 R HN 0.365 nan 8.270 nan 0.000 0.468 80 H N -0.173 118.818 119.070 -0.131 0.000 2.629 80 H HA 0.148 4.704 4.556 -0.000 0.000 0.357 80 H C 0.881 176.093 175.328 -0.193 0.000 1.121 80 H CA -0.557 55.401 56.048 -0.148 0.000 1.406 80 H CB 1.525 31.257 29.762 -0.051 0.000 1.456 80 H HN 0.299 nan 8.280 nan 0.000 0.579 81 V N 2.714 122.512 119.914 -0.193 0.000 2.380 81 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 81 V C 2.340 178.408 176.094 -0.043 0.000 1.063 81 V CA 2.359 64.504 62.300 -0.258 0.000 1.055 81 V CB -0.777 30.665 31.823 -0.634 0.000 0.657 81 V HN 1.094 nan 8.190 nan 0.000 0.455 82 G N -0.605 108.202 108.800 0.011 0.000 2.625 82 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 82 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 82 G C 0.278 175.183 174.900 0.009 0.000 1.132 82 G CA 0.107 45.239 45.100 0.054 0.000 0.782 82 G HN 0.491 nan 8.290 nan 0.000 0.538 83 D N 0.661 121.069 120.400 0.012 0.000 2.402 83 D HA 0.223 4.863 4.640 -0.000 0.000 0.235 83 D C 1.069 177.423 176.300 0.091 0.000 1.226 83 D CA -0.009 54.002 54.000 0.017 0.000 0.918 83 D CB 1.224 41.929 40.800 -0.159 0.000 1.043 83 D HN 0.119 nan 8.370 nan 0.000 0.506 84 L N 1.294 122.635 121.223 0.196 0.000 2.667 84 L HA 0.244 4.584 4.340 -0.000 0.000 0.232 84 L C 1.527 178.551 176.870 0.257 0.000 1.138 84 L CA -0.183 54.788 54.840 0.218 0.000 0.921 84 L CB -0.180 42.033 42.059 0.258 0.000 1.180 84 L HN 0.562 nan 8.230 nan 0.000 0.487 85 G N 0.884 109.840 108.800 0.259 0.000 2.509 85 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 85 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 85 G C -0.294 174.739 174.900 0.222 0.000 1.152 85 G CA -0.446 44.779 45.100 0.208 0.000 0.951 85 G HN 0.253 nan 8.290 nan 0.000 0.559 86 N N 0.007 118.794 118.700 0.145 0.000 2.292 86 N HA 0.657 5.397 4.740 -0.000 0.000 0.303 86 N C -0.036 175.482 175.510 0.013 0.000 1.140 86 N CA 0.288 53.399 53.050 0.100 0.000 0.788 86 N CB 2.275 40.802 38.487 0.068 0.000 1.361 86 N HN 1.327 nan 8.380 nan 0.000 0.489 87 V N -1.655 118.228 119.914 -0.052 0.000 2.919 87 V HA 0.737 4.857 4.120 -0.000 0.000 0.316 87 V C -0.111 175.962 176.094 -0.036 0.000 1.077 87 V CA -0.458 61.748 62.300 -0.157 0.000 0.977 87 V CB 1.709 33.282 31.823 -0.416 0.000 1.039 87 V HN 0.554 nan 8.190 nan 0.000 0.441 88 T N 2.922 117.453 114.554 -0.040 0.000 2.786 88 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 88 T C -0.021 174.690 174.700 0.018 0.000 0.992 88 T CA 0.110 62.217 62.100 0.012 0.000 0.954 88 T CB 1.219 70.085 68.868 -0.004 0.000 0.934 88 T HN 1.342 nan 8.240 nan 0.000 0.440 89 A N 3.435 126.301 122.820 0.076 0.000 2.301 89 A HA 0.638 4.958 4.320 -0.000 0.000 0.312 89 A C 0.317 177.922 177.584 0.036 0.000 1.182 89 A CA -0.872 51.193 52.037 0.047 0.000 0.826 89 A CB 0.277 19.324 19.000 0.078 0.000 1.134 89 A HN 0.869 nan 8.150 nan 0.000 0.501 90 D N 1.323 121.731 120.400 0.013 0.000 2.447 90 D HA 0.098 4.738 4.640 -0.000 0.000 0.265 90 D C 1.150 177.459 176.300 0.015 0.000 1.250 90 D CA -0.135 53.871 54.000 0.011 0.000 1.046 90 D CB 0.384 41.185 40.800 0.002 0.000 1.095 90 D HN 0.547 nan 8.370 nan 0.000 0.555 91 K N -0.898 119.508 120.400 0.011 0.000 2.281 91 K HA -0.172 4.147 4.320 -0.000 0.000 0.203 91 K C 0.287 176.892 176.600 0.009 0.000 1.046 91 K CA 1.371 57.665 56.287 0.011 0.000 0.938 91 K CB -0.254 32.251 32.500 0.008 0.000 0.737 91 K HN 0.234 nan 8.250 nan 0.000 0.458 92 D N 0.395 120.797 120.400 0.005 0.000 2.340 92 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 92 D C 0.920 177.219 176.300 -0.002 0.000 1.039 92 D CA 1.003 55.004 54.000 0.001 0.000 0.866 92 D CB 0.600 41.399 40.800 -0.002 0.000 0.913 92 D HN 0.554 nan 8.370 nan 0.000 0.523 93 G N 0.409 109.210 108.800 0.001 0.000 2.132 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 93 G C 0.114 174.999 174.900 -0.025 0.000 1.000 93 G CA 0.038 45.135 45.100 -0.006 0.000 0.693 93 G HN 0.267 nan 8.290 nan 0.000 0.515 94 V N 0.601 120.503 119.914 -0.019 0.000 2.398 94 V HA 0.790 4.910 4.120 -0.000 0.000 0.286 94 V C 0.571 176.644 176.094 -0.034 0.000 1.026 94 V CA -0.208 62.074 62.300 -0.030 0.000 0.868 94 V CB 1.652 33.462 31.823 -0.021 0.000 0.982 94 V HN 1.148 nan 8.190 nan 0.000 0.443 95 A N 3.693 126.479 122.820 -0.057 0.000 2.258 95 A HA 0.598 4.918 4.320 -0.000 0.000 0.316 95 A C -0.413 177.124 177.584 -0.077 0.000 1.279 95 A CA -0.590 51.405 52.037 -0.071 0.000 0.876 95 A CB 0.255 19.190 19.000 -0.109 0.000 1.170 95 A HN 0.753 nan 8.150 nan 0.000 0.520 96 D N 2.417 122.783 120.400 -0.057 0.000 2.313 96 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 96 D C -0.344 175.918 176.300 -0.063 0.000 1.142 96 D CA 0.262 54.238 54.000 -0.041 0.000 0.847 96 D CB 1.692 42.484 40.800 -0.014 0.000 1.082 96 D HN 0.198 nan 8.370 nan 0.000 0.480 97 V N 1.855 121.723 119.914 -0.078 0.000 2.439 97 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 97 V C 0.365 176.456 176.094 -0.006 0.000 1.039 97 V CA -0.365 61.862 62.300 -0.122 0.000 0.913 97 V CB 1.657 33.329 31.823 -0.250 0.000 0.983 97 V HN 0.498 nan 8.190 nan 0.000 0.460 98 S N 5.633 121.330 115.700 -0.005 0.000 2.680 98 S HA 0.704 5.174 4.470 -0.000 0.000 0.262 98 S C -1.215 173.406 174.600 0.034 0.000 1.138 98 S CA -0.388 57.844 58.200 0.054 0.000 1.072 98 S CB 0.383 63.602 63.200 0.031 0.000 1.097 98 S HN 0.569 nan 8.310 nan 0.000 0.468 99 I N 3.068 123.678 120.570 0.066 0.000 2.769 99 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 99 I C -0.547 175.624 176.117 0.090 0.000 1.128 99 I CA -0.581 60.763 61.300 0.073 0.000 1.031 99 I CB 2.335 40.397 38.000 0.104 0.000 1.235 99 I HN 0.591 nan 8.210 nan 0.000 0.423 100 E N 4.103 124.350 120.200 0.080 0.000 2.199 100 E HA 0.433 4.783 4.350 -0.000 0.000 0.265 100 E C -1.888 174.768 176.600 0.093 0.000 0.882 100 E CA -0.521 55.930 56.400 0.085 0.000 0.759 100 E CB 2.113 31.848 29.700 0.057 0.000 1.148 100 E HN 0.575 nan 8.360 nan 0.000 0.412 101 D N 1.512 121.980 120.400 0.114 0.000 2.819 101 D HA 0.306 4.946 4.640 -0.000 0.000 0.232 101 D C -0.671 175.697 176.300 0.113 0.000 1.160 101 D CA -0.475 53.592 54.000 0.113 0.000 0.858 101 D CB 1.964 42.847 40.800 0.138 0.000 1.610 101 D HN 0.212 nan 8.370 nan 0.000 0.481 102 S N 1.215 116.972 115.700 0.096 0.000 2.578 102 S HA 0.126 4.596 4.470 -0.000 0.000 0.231 102 S C 1.067 175.735 174.600 0.114 0.000 0.994 102 S CA -0.302 57.954 58.200 0.093 0.000 0.956 102 S CB 0.666 63.906 63.200 0.067 0.000 0.870 102 S HN 0.380 nan 8.310 nan 0.000 0.494 103 V N 1.957 121.950 119.914 0.131 0.000 2.690 103 V HA 0.242 4.362 4.120 -0.000 0.000 0.240 103 V C 1.051 177.290 176.094 0.242 0.000 1.078 103 V CA 0.281 62.687 62.300 0.176 0.000 1.102 103 V CB -0.251 31.628 31.823 0.092 0.000 0.800 103 V HN 0.564 nan 8.190 nan 0.000 0.479 104 I N -0.823 119.854 120.570 0.179 0.000 3.112 104 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 104 I C 0.153 176.394 176.117 0.208 0.000 1.227 104 I CA 0.608 62.032 61.300 0.207 0.000 1.369 104 I CB 0.636 38.752 38.000 0.194 0.000 1.376 104 I HN 0.167 nan 8.210 nan 0.000 0.608 105 S N 2.627 118.443 115.700 0.194 0.000 2.596 105 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 105 S C -0.170 174.482 174.600 0.086 0.000 1.155 105 S CA -0.890 57.395 58.200 0.141 0.000 0.827 105 S CB 1.614 64.895 63.200 0.135 0.000 1.130 105 S HN 0.695 nan 8.310 nan 0.000 0.467 106 L N 2.326 123.587 121.223 0.063 0.000 2.769 106 L HA 0.375 4.715 4.340 -0.000 0.000 0.240 106 L C -0.025 176.856 176.870 0.018 0.000 1.163 106 L CA -0.103 54.748 54.840 0.019 0.000 0.962 106 L CB 0.002 42.078 42.059 0.029 0.000 1.258 106 L HN 0.644 nan 8.230 nan 0.000 0.513 107 S N -1.864 113.857 115.700 0.036 0.000 2.596 107 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 107 S C 0.016 174.639 174.600 0.038 0.000 1.155 107 S CA -0.245 57.972 58.200 0.028 0.000 0.827 107 S CB 2.284 65.498 63.200 0.024 0.000 1.130 107 S HN 0.305 nan 8.310 nan 0.000 0.467 108 G N 1.416 110.234 108.800 0.030 0.000 2.562 108 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.250 108 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.250 108 G C -0.007 174.931 174.900 0.063 0.000 1.269 108 G CA 0.482 45.598 45.100 0.028 0.000 0.919 108 G HN 0.769 nan 8.290 nan 0.000 0.574 109 D N -0.107 120.322 120.400 0.048 0.000 2.219 109 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 109 D C 1.542 178.042 176.300 0.334 0.000 0.970 109 D CA 1.483 55.562 54.000 0.131 0.000 0.851 109 D CB -0.116 40.723 40.800 0.066 0.000 0.943 109 D HN 0.642 nan 8.370 nan 0.000 0.488 110 H N -0.542 118.609 119.070 0.135 0.000 2.537 110 H HA 0.175 4.731 4.556 -0.000 0.000 0.295 110 H C 0.368 175.869 175.328 0.287 0.000 1.054 110 H CA -0.889 55.295 56.048 0.227 0.000 1.156 110 H CB 0.312 30.143 29.762 0.115 0.000 1.468 110 H HN 0.006 nan 8.280 nan 0.000 0.551 111 C N 2.160 121.627 119.300 0.278 0.000 2.634 111 C HA 0.046 4.506 4.460 -0.000 0.000 0.418 111 C C 1.972 176.926 174.990 -0.060 0.000 1.373 111 C CA -0.184 58.890 59.018 0.093 0.000 1.756 111 C CB -1.186 26.572 27.740 0.031 0.000 2.589 111 C HN 0.725 nan 8.230 nan 0.000 0.602 112 I N 4.115 124.601 120.570 -0.141 0.000 4.018 112 I HA 0.375 4.545 4.170 -0.000 0.000 0.337 112 I C 0.355 176.278 176.117 -0.325 0.000 1.327 112 I CA -0.183 60.924 61.300 -0.322 0.000 1.100 112 I CB -0.329 37.517 38.000 -0.257 0.000 1.025 112 I HN 0.460 nan 8.210 nan 0.000 0.396 113 I N 3.564 123.992 120.570 -0.237 0.000 2.683 113 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 113 I C 1.507 177.513 176.117 -0.184 0.000 1.175 113 I CA 1.320 62.496 61.300 -0.206 0.000 1.429 113 I CB 0.457 38.376 38.000 -0.135 0.000 1.371 113 I HN 0.540 nan 8.210 nan 0.000 0.569 114 G N 4.842 113.543 108.800 -0.165 0.000 2.176 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 114 G C 0.476 175.292 174.900 -0.140 0.000 0.979 114 G CA -0.220 44.806 45.100 -0.124 0.000 0.641 114 G HN 0.611 nan 8.290 nan 0.000 0.530 115 R N -0.651 119.722 120.500 -0.211 0.000 2.740 115 R HA 0.721 5.061 4.340 -0.000 0.000 0.223 115 R C -0.491 175.721 176.300 -0.146 0.000 1.362 115 R CA -0.246 55.725 56.100 -0.216 0.000 1.069 115 R CB 0.490 30.549 30.300 -0.403 0.000 1.739 115 R HN 0.116 nan 8.270 nan 0.000 0.533 116 T N 1.459 115.952 114.554 -0.101 0.000 2.824 116 T HA 0.297 4.647 4.350 -0.000 0.000 0.282 116 T C -1.062 173.605 174.700 -0.055 0.000 0.993 116 T CA -0.610 61.453 62.100 -0.063 0.000 0.967 116 T CB 1.283 70.140 68.868 -0.019 0.000 0.960 116 T HN 0.137 nan 8.240 nan 0.000 0.441 117 L N 5.291 126.466 121.223 -0.080 0.000 2.290 117 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 117 L C -0.886 175.912 176.870 -0.120 0.000 1.078 117 L CA 0.009 54.789 54.840 -0.099 0.000 0.815 117 L CB 0.613 42.639 42.059 -0.055 0.000 1.162 117 L HN 0.421 nan 8.230 nan 0.000 0.435 118 V N 5.678 125.501 119.914 -0.153 0.000 2.656 118 V HA 0.534 4.654 4.120 -0.000 0.000 0.307 118 V C -0.637 175.371 176.094 -0.143 0.000 1.051 118 V CA -0.793 61.375 62.300 -0.220 0.000 0.893 118 V CB 1.967 33.504 31.823 -0.478 0.000 0.999 118 V HN 0.535 nan 8.190 nan 0.000 0.426 119 V N 4.579 124.437 119.914 -0.093 0.000 2.495 119 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 119 V C -0.554 175.510 176.094 -0.050 0.000 1.031 119 V CA -0.219 62.120 62.300 0.066 0.000 0.871 119 V CB 1.514 33.428 31.823 0.151 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.432 120 H N 3.443 122.588 119.070 0.126 0.000 2.544 120 H HA 0.328 4.884 4.556 -0.000 0.000 0.342 120 H C 0.638 176.122 175.328 0.260 0.000 1.185 120 H CA -0.027 56.116 56.048 0.158 0.000 1.264 120 H CB 2.110 31.977 29.762 0.175 0.000 1.607 120 H HN 0.840 nan 8.280 nan 0.000 0.550 121 E N 1.096 121.508 120.200 0.353 0.000 2.085 121 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 121 E C -0.333 176.415 176.600 0.246 0.000 0.994 121 E CA 1.319 57.889 56.400 0.284 0.000 0.801 121 E CB 0.378 30.190 29.700 0.187 0.000 0.743 121 E HN 0.437 nan 8.360 nan 0.000 0.453 122 K N -1.069 119.424 120.400 0.156 0.000 2.372 122 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 122 K C -0.964 175.617 176.600 -0.032 0.000 1.055 122 K CA -0.631 55.650 56.287 -0.009 0.000 0.879 122 K CB 1.483 33.994 32.500 0.018 0.000 1.384 122 K HN 0.005 nan 8.250 nan 0.000 0.465 123 A N 1.239 124.013 122.820 -0.077 0.000 2.462 123 A HA 0.016 4.336 4.320 -0.000 0.000 0.243 123 A C -0.217 177.393 177.584 0.043 0.000 1.076 123 A CA 0.088 52.109 52.037 -0.026 0.000 0.773 123 A CB -0.052 18.929 19.000 -0.032 0.000 1.010 123 A HN 0.651 nan 8.150 nan 0.000 0.493 124 D N 1.513 121.977 120.400 0.106 0.000 2.371 124 D HA 0.075 4.715 4.640 -0.000 0.000 0.256 124 D C 0.410 176.794 176.300 0.139 0.000 1.193 124 D CA -0.036 54.075 54.000 0.184 0.000 0.881 124 D CB 0.862 41.867 40.800 0.342 0.000 1.143 124 D HN 0.541 nan 8.370 nan 0.000 0.473 125 D N 3.943 124.411 120.400 0.113 0.000 2.336 125 D HA -0.077 4.563 4.640 -0.000 0.000 0.229 125 D C 1.224 177.584 176.300 0.101 0.000 1.061 125 D CA -0.109 53.940 54.000 0.081 0.000 0.875 125 D CB -0.536 40.291 40.800 0.044 0.000 0.904 125 D HN 0.573 nan 8.370 nan 0.000 0.525 126 L N -1.341 119.983 121.223 0.168 0.000 4.232 126 L HA -0.244 4.096 4.340 -0.000 0.000 0.415 126 L C 1.351 178.271 176.870 0.083 0.000 1.168 126 L CA 0.251 55.153 54.840 0.104 0.000 0.966 126 L CB -2.140 39.943 42.059 0.041 0.000 2.052 126 L HN 0.444 nan 8.230 nan 0.000 0.887 127 G N -0.519 108.394 108.800 0.188 0.000 2.159 127 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 127 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 127 G C 0.571 175.497 174.900 0.044 0.000 0.977 127 G CA 0.575 45.745 45.100 0.116 0.000 0.652 127 G HN 0.513 nan 8.290 nan 0.000 0.531 128 K N 0.355 120.778 120.400 0.038 0.000 2.498 128 K HA 0.364 4.684 4.320 -0.000 0.000 0.207 128 K C 2.022 178.631 176.600 0.015 0.000 1.033 128 K CA 0.278 56.576 56.287 0.018 0.000 1.138 128 K CB 0.711 33.219 32.500 0.014 0.000 0.860 128 K HN 0.261 nan 8.250 nan 0.000 0.490 129 G N 0.687 109.496 108.800 0.016 0.000 2.623 129 G HA2 0.023 3.982 3.960 -0.000 0.000 0.214 129 G HA3 0.023 3.982 3.960 -0.000 0.000 0.214 129 G C 0.981 175.882 174.900 0.002 0.000 1.138 129 G CA 0.448 45.553 45.100 0.008 0.000 0.794 129 G HN 0.412 nan 8.290 nan 0.000 0.535 130 G N -0.103 108.698 108.800 0.001 0.000 2.137 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.237 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.237 130 G C -0.048 174.849 174.900 -0.004 0.000 1.002 130 G CA 0.454 45.554 45.100 -0.001 0.000 0.702 130 G HN 1.240 nan 8.290 nan 0.000 0.515 131 N N -1.798 116.898 118.700 -0.006 0.000 2.825 131 N HA 0.409 5.149 4.740 -0.000 0.000 0.253 131 N C 0.468 175.969 175.510 -0.015 0.000 1.426 131 N CA -0.292 52.752 53.050 -0.010 0.000 0.851 131 N CB 0.502 38.983 38.487 -0.010 0.000 1.470 131 N HN 0.002 nan 8.380 nan 0.000 0.517 132 E N -0.315 119.875 120.200 -0.016 0.000 2.085 132 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 132 E C 0.754 177.333 176.600 -0.035 0.000 0.994 132 E CA 1.473 57.861 56.400 -0.021 0.000 0.801 132 E CB 0.097 29.786 29.700 -0.018 0.000 0.743 132 E HN 0.662 nan 8.360 nan 0.000 0.453 133 E N 0.326 120.502 120.200 -0.041 0.000 2.118 133 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 133 E C 1.940 178.484 176.600 -0.094 0.000 0.992 133 E CA 1.383 57.744 56.400 -0.066 0.000 0.804 133 E CB -0.382 29.287 29.700 -0.052 0.000 0.741 133 E HN 0.124 nan 8.360 nan 0.000 0.458 134 S N -0.991 114.673 115.700 -0.060 0.000 2.383 134 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 134 S C 1.979 176.553 174.600 -0.045 0.000 1.030 134 S CA 2.060 60.230 58.200 -0.051 0.000 1.002 134 S CB -0.743 62.452 63.200 -0.008 0.000 0.829 134 S HN 0.586 nan 8.310 nan 0.000 0.467 135 T N -1.790 112.748 114.554 -0.027 0.000 3.160 135 T HA 0.218 4.568 4.350 -0.000 0.000 0.257 135 T C 1.361 176.065 174.700 0.007 0.000 1.147 135 T CA 0.448 62.550 62.100 0.004 0.000 1.064 135 T CB -0.078 68.789 68.868 -0.002 0.000 0.949 135 T HN 0.450 nan 8.240 nan 0.000 0.526 136 K N 0.752 121.102 120.400 -0.083 0.000 2.312 136 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 136 K C 2.012 178.375 176.600 -0.396 0.000 1.121 136 K CA 1.063 57.282 56.287 -0.113 0.000 0.923 136 K CB 0.486 32.905 32.500 -0.135 0.000 1.162 136 K HN 0.442 nan 8.250 nan 0.000 0.478 137 T N -3.128 111.099 114.554 -0.544 0.000 3.058 137 T HA 0.240 4.590 4.350 -0.000 0.000 0.278 137 T C 1.124 175.346 174.700 -0.796 0.000 0.974 137 T CA 0.310 61.951 62.100 -0.765 0.000 0.893 137 T CB 1.033 69.652 68.868 -0.415 0.000 1.138 137 T HN 0.308 nan 8.240 nan 0.000 0.529 138 G N 2.758 111.126 108.800 -0.721 0.000 2.179 138 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 138 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 138 G C 0.385 175.233 174.900 -0.086 0.000 1.010 138 G CA 0.074 45.040 45.100 -0.222 0.000 0.736 138 G HN 0.627 nan 8.290 nan 0.000 0.513 139 N N -2.196 116.432 118.700 -0.120 0.000 2.708 139 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 139 N C 1.480 176.967 175.510 -0.038 0.000 1.097 139 N CA 1.492 54.506 53.050 -0.060 0.000 0.710 139 N CB -1.291 37.181 38.487 -0.026 0.000 1.032 139 N HN 1.531 nan 8.380 nan 0.000 0.551 140 A N -0.198 122.575 122.820 -0.079 0.000 2.209 140 A HA 0.388 4.708 4.320 -0.000 0.000 0.212 140 A C 1.599 179.195 177.584 0.021 0.000 1.158 140 A CA 1.749 53.746 52.037 -0.068 0.000 0.742 140 A CB -0.218 18.642 19.000 -0.234 0.000 0.790 140 A HN 1.174 nan 8.150 nan 0.000 0.472 141 G N -0.519 108.305 108.800 0.040 0.000 2.553 141 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.242 141 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.242 141 G C 0.379 175.443 174.900 0.274 0.000 1.277 141 G CA 0.369 45.545 45.100 0.128 0.000 0.910 141 G HN 1.743 nan 8.290 nan 0.000 0.576 142 S N -0.264 115.569 115.700 0.220 0.000 2.600 142 S HA 0.582 5.052 4.470 -0.000 0.000 0.265 142 S C 0.432 175.146 174.600 0.191 0.000 1.325 142 S CA 0.267 58.579 58.200 0.187 0.000 1.002 142 S CB 1.037 64.299 63.200 0.103 0.000 0.921 142 S HN 0.815 nan 8.310 nan 0.000 0.554 143 R N 1.463 121.986 120.500 0.038 0.000 2.204 143 R HA 0.348 4.688 4.340 -0.000 0.000 0.341 143 R C 0.445 176.691 176.300 -0.090 0.000 1.035 143 R CA -0.288 55.718 56.100 -0.157 0.000 0.887 143 R CB 0.340 30.517 30.300 -0.205 0.000 1.114 143 R HN 0.639 nan 8.270 nan 0.000 0.473 144 L N 1.345 122.522 121.223 -0.077 0.000 2.162 144 L HA 0.196 4.536 4.340 -0.000 0.000 0.205 144 L C 0.902 177.735 176.870 -0.061 0.000 1.086 144 L CA 0.655 55.470 54.840 -0.042 0.000 0.778 144 L CB 0.003 42.045 42.059 -0.029 0.000 0.928 144 L HN 0.584 nan 8.230 nan 0.000 0.446 145 A N -1.172 121.598 122.820 -0.084 0.000 2.606 145 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 145 A C -1.139 176.392 177.584 -0.088 0.000 1.082 145 A CA -0.476 51.520 52.037 -0.069 0.000 0.685 145 A CB 1.403 20.375 19.000 -0.046 0.000 1.284 145 A HN 0.265 nan 8.150 nan 0.000 0.408 146 c N -1.152 117.405 118.600 -0.073 0.000 3.320 146 c HA 1.059 5.629 4.570 -0.000 0.000 0.335 146 c C 0.066 174.126 174.090 -0.051 0.000 1.430 146 c CA -0.029 56.252 56.329 -0.080 0.000 1.271 146 c CB 1.194 43.632 42.510 -0.120 0.000 1.609 146 c HN 2.492 nan 8.230 nan 0.000 0.457 147 G N -0.170 108.601 108.800 -0.049 0.000 2.632 147 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 147 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 147 G C -1.657 173.215 174.900 -0.047 0.000 1.465 147 G CA -0.426 44.652 45.100 -0.037 0.000 0.824 147 G HN 1.311 nan 8.290 nan 0.000 0.509 148 V N 1.103 120.989 119.914 -0.046 0.000 2.649 148 V HA 0.321 4.441 4.120 -0.000 0.000 0.292 148 V C 0.530 176.574 176.094 -0.082 0.000 1.055 148 V CA -0.298 61.965 62.300 -0.062 0.000 1.023 148 V CB 1.315 33.108 31.823 -0.050 0.000 0.992 148 V HN 0.538 nan 8.190 nan 0.000 0.480 149 I N 4.043 124.534 120.570 -0.131 0.000 2.352 149 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 149 I C 0.851 176.874 176.117 -0.158 0.000 1.036 149 I CA 0.549 61.736 61.300 -0.189 0.000 1.336 149 I CB 0.828 38.625 38.000 -0.340 0.000 1.407 149 I HN 0.758 nan 8.210 nan 0.000 0.497 150 G N 6.281 115.010 108.800 -0.118 0.000 2.569 150 G HA2 0.667 4.627 3.960 -0.000 0.000 0.300 150 G HA3 0.667 4.627 3.960 -0.000 0.000 0.300 150 G C -0.662 174.198 174.900 -0.066 0.000 1.269 150 G CA -0.825 44.226 45.100 -0.082 0.000 0.959 150 G HN 0.442 nan 8.290 nan 0.000 0.478 151 I N 1.329 121.870 120.570 -0.049 0.000 2.598 151 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 151 I C 0.980 177.089 176.117 -0.013 0.000 1.140 151 I CA 0.132 61.414 61.300 -0.029 0.000 1.420 151 I CB 1.037 39.023 38.000 -0.022 0.000 1.387 151 I HN 0.510 nan 8.210 nan 0.000 0.553 152 A N 6.360 129.180 122.820 0.000 0.000 2.299 152 A HA 0.453 4.773 4.320 -0.000 0.000 0.332 152 A C -0.190 177.406 177.584 0.020 0.000 1.131 152 A CA -0.547 51.496 52.037 0.009 0.000 0.844 152 A CB 1.151 20.159 19.000 0.013 0.000 1.251 152 A HN 0.734 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.813 119.800 0.022 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481