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 1kn0_1_D DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 175.007 174.990 0.028 0.000 1.270 25 C CA 0.000 59.033 59.018 0.024 0.000 1.963 25 C CB 0.000 27.769 27.740 0.048 0.000 2.134 26 F N 2.085 122.000 119.950 -0.058 0.000 2.456 26 F HA 0.522 5.049 4.527 0.000 0.000 0.358 26 F C 1.472 177.243 175.800 -0.048 0.000 1.095 26 F CA 2.318 60.279 58.000 -0.066 0.000 1.216 26 F CB 0.920 39.881 39.000 -0.066 0.000 1.125 26 F HN 1.770 nan 8.300 nan 0.000 0.549 27 G N 3.697 112.176 108.800 -0.534 0.000 2.253 27 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 27 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 27 G C 0.959 175.760 174.900 -0.165 0.000 0.998 27 G CA 0.470 45.407 45.100 -0.272 0.000 0.621 27 G HN 0.549 nan 8.290 nan 0.000 0.524 28 Q N -0.278 119.433 119.800 -0.147 0.000 2.389 28 Q HA 0.199 4.539 4.340 0.000 0.000 0.201 28 Q C 1.834 177.757 176.000 -0.129 0.000 0.956 28 Q CA 0.899 56.643 55.803 -0.098 0.000 0.871 28 Q CB -0.461 28.244 28.738 -0.055 0.000 0.990 28 Q HN 0.591 nan 8.270 nan 0.000 0.554 29 C N 3.154 122.356 119.300 -0.163 0.000 2.494 29 C HA -0.049 4.411 4.460 0.000 0.000 0.399 29 C C 0.687 175.547 174.990 -0.217 0.000 1.388 29 C CA 0.346 59.255 59.018 -0.182 0.000 1.657 29 C CB -0.748 26.859 27.740 -0.221 0.000 2.585 29 C HN 0.333 nan 8.230 nan 0.000 0.601 30 Q N 1.059 120.764 119.800 -0.158 0.000 2.312 30 Q HA 0.381 4.721 4.340 0.000 0.000 0.263 30 Q C -1.061 174.886 176.000 -0.089 0.000 0.995 30 Q CA -0.500 55.239 55.803 -0.106 0.000 0.853 30 Q CB 1.524 30.239 28.738 -0.037 0.000 1.300 30 Q HN 0.686 nan 8.270 nan 0.000 0.448 31 Y N 1.127 121.429 120.300 0.003 0.000 2.597 31 Y HA -0.011 4.539 4.550 0.000 0.000 0.336 31 Y C 1.254 177.185 175.900 0.052 0.000 1.216 31 Y CA 0.306 58.434 58.100 0.047 0.000 1.463 31 Y CB 0.650 39.176 38.460 0.110 0.000 1.303 31 Y HN 0.505 nan 8.280 nan 0.000 0.576 32 T N -0.792 113.900 114.554 0.230 0.000 2.899 32 T HA 0.476 4.826 4.350 0.000 0.000 0.284 32 T C 1.229 176.044 174.700 0.190 0.000 1.004 32 T CA -0.444 61.747 62.100 0.151 0.000 1.043 32 T CB 1.555 70.486 68.868 0.105 0.000 1.013 32 T HN 0.790 nan 8.240 nan 0.000 0.518 33 A N 1.652 124.557 122.820 0.142 0.000 1.884 33 A HA -0.207 4.113 4.320 0.000 0.000 0.219 33 A C 2.124 179.803 177.584 0.158 0.000 1.197 33 A CA 2.305 54.440 52.037 0.163 0.000 0.637 33 A CB -1.225 17.835 19.000 0.102 0.000 0.827 33 A HN 0.969 nan 8.150 nan 0.000 0.450 34 E N -0.559 119.702 120.200 0.103 0.000 2.058 34 E HA -0.192 4.158 4.350 0.000 0.000 0.194 34 E C 2.025 178.658 176.600 0.054 0.000 0.997 34 E CA 1.496 57.934 56.400 0.065 0.000 0.801 34 E CB -0.243 29.487 29.700 0.051 0.000 0.746 34 E HN 0.837 nan 8.360 nan 0.000 0.450 35 E N -0.494 119.769 120.200 0.105 0.000 2.072 35 E HA -0.205 4.145 4.350 0.000 0.000 0.190 35 E C 1.946 178.563 176.600 0.028 0.000 0.982 35 E CA 0.642 57.107 56.400 0.109 0.000 0.803 35 E CB -0.142 29.701 29.700 0.239 0.000 0.755 35 E HN 0.355 nan 8.360 nan 0.000 0.453 36 Y N 1.640 121.947 120.300 0.012 0.000 2.097 36 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 36 Y C 2.305 178.150 175.900 -0.092 0.000 1.152 36 Y CA 2.406 60.439 58.100 -0.112 0.000 1.136 36 Y CB -0.653 37.780 38.460 -0.045 0.000 0.975 36 Y HN 0.062 nan 8.280 nan 0.000 0.498 37 Q N 0.074 119.605 119.800 -0.448 0.000 2.030 37 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 37 Q C 2.426 178.211 176.000 -0.358 0.000 0.986 37 Q CA 1.996 57.529 55.803 -0.450 0.000 0.843 37 Q CB -0.481 28.187 28.738 -0.117 0.000 0.904 37 Q HN 0.645 nan 8.270 nan 0.000 0.420 38 A N 0.761 123.449 122.820 -0.221 0.000 1.851 38 A HA -0.220 4.100 4.320 0.000 0.000 0.216 38 A C 2.003 179.457 177.584 -0.216 0.000 1.195 38 A CA 1.704 53.640 52.037 -0.168 0.000 0.622 38 A CB -0.881 18.058 19.000 -0.101 0.000 0.831 38 A HN 0.495 nan 8.150 nan 0.000 0.444 39 I N -0.768 119.650 120.570 -0.252 0.000 2.286 39 I HA -0.284 3.886 4.170 0.000 0.000 0.248 39 I C 2.780 178.722 176.117 -0.292 0.000 1.115 39 I CA 1.804 62.941 61.300 -0.272 0.000 1.392 39 I CB -0.344 37.493 38.000 -0.272 0.000 1.065 39 I HN 0.463 nan 8.210 nan 0.000 0.418 40 Q N 1.691 121.239 119.800 -0.421 0.000 2.096 40 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 40 Q C 2.023 177.883 176.000 -0.233 0.000 0.982 40 Q CA 1.875 57.451 55.803 -0.379 0.000 0.850 40 Q CB -0.064 28.256 28.738 -0.698 0.000 0.901 40 Q HN 0.365 nan 8.270 nan 0.000 0.422 41 K N -0.488 119.774 120.400 -0.229 0.000 2.031 41 K HA 0.006 4.326 4.320 0.000 0.000 0.205 41 K C 2.142 178.660 176.600 -0.137 0.000 1.049 41 K CA 0.925 57.121 56.287 -0.152 0.000 0.939 41 K CB -0.322 32.099 32.500 -0.132 0.000 0.717 41 K HN 0.267 nan 8.250 nan 0.000 0.438 42 A N 1.955 124.680 122.820 -0.158 0.000 1.873 42 A HA -0.186 4.134 4.320 0.000 0.000 0.218 42 A C 2.150 179.637 177.584 -0.161 0.000 1.193 42 A CA 1.494 53.437 52.037 -0.157 0.000 0.629 42 A CB -0.943 17.946 19.000 -0.185 0.000 0.826 42 A HN 0.199 nan 8.150 nan 0.000 0.447 43 L N -1.123 119.998 121.223 -0.169 0.000 2.263 43 L HA -0.220 4.120 4.340 0.000 0.000 0.216 43 L C 2.779 179.580 176.870 -0.115 0.000 1.111 43 L CA 1.198 55.953 54.840 -0.141 0.000 0.773 43 L CB -0.445 41.560 42.059 -0.090 0.000 0.906 43 L HN 0.391 nan 8.230 nan 0.000 0.439 44 R N -0.298 120.139 120.500 -0.106 0.000 2.115 44 R HA -0.060 4.280 4.340 0.000 0.000 0.230 44 R C 0.722 176.964 176.300 -0.097 0.000 1.111 44 R CA 0.317 56.363 56.100 -0.089 0.000 0.976 44 R CB -0.129 30.126 30.300 -0.074 0.000 0.870 44 R HN 0.476 nan 8.270 nan 0.000 0.445 45 Q N 1.055 120.793 119.800 -0.103 0.000 2.326 45 Q HA -0.062 4.278 4.340 0.000 0.000 0.314 45 Q C -0.198 175.731 176.000 -0.118 0.000 1.091 45 Q CA 0.790 56.536 55.803 -0.095 0.000 0.974 45 Q CB 0.458 29.136 28.738 -0.100 0.000 1.220 45 Q HN 0.118 nan 8.270 nan 0.000 0.398 46 R N 1.322 121.772 120.500 -0.082 0.000 2.536 46 R HA 0.373 4.713 4.340 0.000 0.000 0.279 46 R C -0.467 175.805 176.300 -0.047 0.000 1.001 46 R CA -0.942 55.091 56.100 -0.111 0.000 1.027 46 R CB 0.724 31.018 30.300 -0.010 0.000 1.096 46 R HN 0.396 nan 8.270 nan 0.000 0.502 47 L N 1.214 122.399 121.223 -0.064 0.000 2.395 47 L HA 0.262 4.602 4.340 0.000 0.000 0.269 47 L C 1.259 178.270 176.870 0.236 0.000 1.133 47 L CA 0.334 55.174 54.840 0.001 0.000 0.812 47 L CB 0.667 42.652 42.059 -0.124 0.000 1.125 47 L HN 0.748 nan 8.230 nan 0.000 0.452 48 G N 2.202 111.176 108.800 0.290 0.000 2.580 48 G HA2 0.377 4.337 3.960 0.000 0.000 0.278 48 G HA3 0.377 4.337 3.960 0.000 0.000 0.278 48 G C -1.964 173.053 174.900 0.195 0.000 1.212 48 G CA -0.873 44.357 45.100 0.216 0.000 0.939 48 G HN 0.531 nan 8.290 nan 0.000 0.513 49 P HA 0.023 nan 4.420 nan 0.000 0.234 49 P C 1.000 178.293 177.300 -0.011 0.000 1.167 49 P CA 0.734 63.844 63.100 0.017 0.000 0.763 49 P CB 0.282 31.965 31.700 -0.028 0.000 0.835 50 E N -2.258 117.916 120.200 -0.044 0.000 2.418 50 E HA -0.121 4.229 4.350 0.000 0.000 0.197 50 E C 0.883 177.294 176.600 -0.316 0.000 1.026 50 E CA 0.991 57.269 56.400 -0.203 0.000 0.862 50 E CB -0.609 28.900 29.700 -0.319 0.000 0.799 50 E HN 0.478 nan 8.360 nan 0.000 0.518 51 Y N -0.375 119.902 120.300 -0.039 0.000 2.522 51 Y HA 0.133 4.683 4.550 0.000 0.000 0.277 51 Y C 0.734 176.582 175.900 -0.087 0.000 1.104 51 Y CA -0.503 57.561 58.100 -0.059 0.000 1.260 51 Y CB 0.538 38.973 38.460 -0.042 0.000 1.151 51 Y HN -0.070 nan 8.280 nan 0.000 0.539 52 I N 0.271 120.884 120.570 0.071 0.000 2.779 52 I HA 0.118 4.288 4.170 0.000 0.000 0.285 52 I C 0.482 176.495 176.117 -0.173 0.000 1.134 52 I CA 0.161 61.435 61.300 -0.043 0.000 1.398 52 I CB 0.619 38.616 38.000 -0.005 0.000 1.404 52 I HN -0.017 nan 8.210 nan 0.000 0.587 53 S N 2.143 117.624 115.700 -0.366 0.000 2.794 53 S HA 0.814 5.284 4.470 0.000 0.000 0.299 53 S C -0.673 173.666 174.600 -0.436 0.000 1.179 53 S CA -0.674 57.238 58.200 -0.480 0.000 0.838 53 S CB 2.225 64.927 63.200 -0.829 0.000 1.206 53 S HN 0.825 nan 8.310 nan 0.000 0.523 54 S N -0.113 115.458 115.700 -0.215 0.000 2.565 54 S HA 0.827 5.297 4.470 0.000 0.000 0.269 54 S C -1.506 173.251 174.600 0.260 0.000 1.153 54 S CA -1.071 57.170 58.200 0.068 0.000 0.835 54 S CB 1.741 64.958 63.200 0.028 0.000 1.122 54 S HN 0.688 nan 8.310 nan 0.000 0.462 55 R N -0.242 120.411 120.500 0.255 0.000 2.774 55 R HA 0.592 4.932 4.340 0.000 0.000 0.272 55 R C -1.461 174.902 176.300 0.105 0.000 1.000 55 R CA -0.895 55.311 56.100 0.176 0.000 0.906 55 R CB 1.534 31.922 30.300 0.147 0.000 1.227 55 R HN 0.585 nan 8.270 nan 0.000 0.468 56 M N 2.312 121.955 119.600 0.072 0.000 2.111 56 M HA 0.386 4.866 4.480 0.000 0.000 0.351 56 M C -0.672 175.655 176.300 0.045 0.000 1.214 56 M CA -0.822 54.509 55.300 0.052 0.000 1.120 56 M CB 0.994 33.618 32.600 0.041 0.000 1.443 56 M HN 0.736 nan 8.290 nan 0.000 0.429 57 A N 3.829 126.676 122.820 0.046 0.000 2.567 57 A HA 0.405 4.725 4.320 0.000 0.000 0.240 57 A C 0.933 178.538 177.584 0.034 0.000 1.053 57 A CA 0.256 52.316 52.037 0.039 0.000 0.755 57 A CB -0.505 18.518 19.000 0.039 0.000 0.978 57 A HN 1.036 nan 8.150 nan 0.000 0.507 58 G N 1.436 110.256 108.800 0.033 0.000 2.369 58 G HA2 0.484 4.444 3.960 0.000 0.000 0.287 58 G HA3 0.484 4.444 3.960 0.000 0.000 0.287 58 G C 1.314 176.233 174.900 0.031 0.000 1.009 58 G CA 0.504 45.624 45.100 0.033 0.000 1.393 58 G HN 2.332 nan 8.290 nan 0.000 0.432 59 G N 1.651 110.468 108.800 0.028 0.000 2.383 59 G HA2 -0.102 3.858 3.960 0.000 0.000 0.229 59 G HA3 -0.102 3.858 3.960 0.000 0.000 0.229 59 G C 1.091 176.005 174.900 0.023 0.000 1.089 59 G CA 0.460 45.575 45.100 0.025 0.000 0.640 59 G HN 1.550 nan 8.290 nan 0.000 0.510 60 G N -0.201 108.615 108.800 0.026 0.000 2.553 60 G HA2 0.541 4.501 3.960 0.000 0.000 0.278 60 G HA3 0.541 4.501 3.960 0.000 0.000 0.278 60 G C 0.407 175.322 174.900 0.026 0.000 1.349 60 G CA 0.607 45.722 45.100 0.025 0.000 1.037 60 G HN 0.614 nan 8.290 nan 0.000 0.508 61 Q N -0.757 119.059 119.800 0.027 0.000 2.319 61 Q HA 0.308 4.648 4.340 0.000 0.000 0.173 61 Q C 0.558 176.580 176.000 0.036 0.000 1.112 61 Q CA -0.307 55.512 55.803 0.027 0.000 1.144 61 Q CB 0.209 28.961 28.738 0.024 0.000 1.765 61 Q HN 0.539 nan 8.270 nan 0.000 0.594 62 K N 0.642 121.063 120.400 0.035 0.000 2.312 62 K HA 0.287 4.607 4.320 0.000 0.000 0.287 62 K C -1.387 175.249 176.600 0.059 0.000 1.062 62 K CA -0.176 56.138 56.287 0.045 0.000 0.934 62 K CB 0.330 32.849 32.500 0.032 0.000 1.027 62 K HN 0.274 nan 8.250 nan 0.000 0.478 63 V N 5.525 125.491 119.914 0.088 0.000 2.370 63 V HA 0.194 4.314 4.120 0.000 0.000 0.283 63 V C -0.083 176.114 176.094 0.171 0.000 1.023 63 V CA -0.933 61.436 62.300 0.114 0.000 0.857 63 V CB 1.058 32.950 31.823 0.114 0.000 0.985 63 V HN 0.901 nan 8.190 nan 0.000 0.443 64 C N 5.867 125.246 119.300 0.132 0.000 2.405 64 C HA 0.822 5.282 4.460 0.000 0.000 0.365 64 C C -0.129 174.976 174.990 0.191 0.000 1.233 64 C CA -0.558 58.518 59.018 0.097 0.000 2.230 64 C CB -0.195 27.574 27.740 0.049 0.000 2.443 64 C HN 0.941 nan 8.230 nan 0.000 0.556 65 Y N -0.611 119.724 120.300 0.057 0.000 2.725 65 Y HA 0.791 5.341 4.550 -0.000 0.000 0.333 65 Y C -1.439 174.495 175.900 0.057 0.000 1.242 65 Y CA -1.684 56.448 58.100 0.052 0.000 1.059 65 Y CB 0.562 39.048 38.460 0.044 0.000 1.306 65 Y HN 0.471 nan 8.280 nan 0.000 0.454 66 I N 2.211 122.905 120.570 0.205 0.000 2.389 66 I HA 0.304 4.474 4.170 0.000 0.000 0.288 66 I C -0.589 175.674 176.117 0.243 0.000 0.999 66 I CA -0.848 60.506 61.300 0.089 0.000 1.129 66 I CB 1.775 39.813 38.000 0.063 0.000 1.288 66 I HN 0.625 nan 8.210 nan 0.000 0.444 67 E N 3.561 123.863 120.200 0.171 0.000 2.437 67 E HA 0.006 4.356 4.350 0.000 0.000 0.263 67 E C 1.147 177.804 176.600 0.094 0.000 1.030 67 E CA 0.269 56.819 56.400 0.250 0.000 0.934 67 E CB 0.949 30.791 29.700 0.236 0.000 0.943 67 E HN 0.853 nan 8.360 nan 0.000 0.444 68 G N 2.687 111.589 108.800 0.169 0.000 2.491 68 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 68 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 68 G C 1.256 176.213 174.900 0.095 0.000 1.180 68 G CA 1.293 46.472 45.100 0.130 0.000 0.774 68 G HN 0.824 nan 8.290 nan 0.000 0.562 69 H N 0.459 119.590 119.070 0.101 0.000 2.457 69 H HA 0.054 4.610 4.556 0.000 0.000 0.297 69 H C 2.338 177.725 175.328 0.097 0.000 1.092 69 H CA 1.199 57.304 56.048 0.094 0.000 1.309 69 H CB -0.334 29.476 29.762 0.080 0.000 1.382 69 H HN 0.215 nan 8.280 nan 0.000 0.535 70 R N 0.870 121.059 120.500 -0.518 0.000 2.075 70 R HA -0.049 4.291 4.340 0.000 0.000 0.230 70 R C 2.790 179.055 176.300 -0.059 0.000 1.140 70 R CA 1.242 57.196 56.100 -0.242 0.000 0.928 70 R CB -0.922 29.281 30.300 -0.161 0.000 0.834 70 R HN 0.274 nan 8.270 nan 0.000 0.429 71 V N 2.037 121.913 119.914 -0.062 0.000 2.380 71 V HA -0.262 3.858 4.120 0.000 0.000 0.251 71 V C 2.489 178.521 176.094 -0.102 0.000 1.063 71 V CA 1.736 63.989 62.300 -0.078 0.000 1.055 71 V CB -0.518 31.278 31.823 -0.044 0.000 0.657 71 V HN 0.254 nan 8.190 nan 0.000 0.455 72 I N 0.123 120.683 120.570 -0.017 0.000 2.113 72 I HA -0.238 3.932 4.170 0.000 0.000 0.238 72 I C 2.470 178.610 176.117 0.040 0.000 1.070 72 I CA 1.705 63.034 61.300 0.048 0.000 1.332 72 I CB -0.597 37.511 38.000 0.181 0.000 1.044 72 I HN 0.365 nan 8.210 nan 0.000 0.402 73 N N 0.954 119.692 118.700 0.064 0.000 2.104 73 N HA -0.150 4.590 4.740 0.000 0.000 0.190 73 N C 2.008 177.516 175.510 -0.002 0.000 1.024 73 N CA 1.204 54.298 53.050 0.073 0.000 0.853 73 N CB -0.381 38.163 38.487 0.094 0.000 1.008 73 N HN 0.320 nan 8.380 nan 0.000 0.424 74 L N 0.871 122.057 121.223 -0.061 0.000 1.990 74 L HA -0.232 4.108 4.340 0.000 0.000 0.213 74 L C 2.428 179.141 176.870 -0.261 0.000 1.072 74 L CA 1.529 56.275 54.840 -0.157 0.000 0.755 74 L CB -0.492 41.435 42.059 -0.220 0.000 0.889 74 L HN 0.148 nan 8.230 nan 0.000 0.432 75 A N -0.209 122.405 122.820 -0.343 0.000 1.877 75 A HA -0.215 4.105 4.320 0.000 0.000 0.216 75 A C 1.986 179.377 177.584 -0.323 0.000 1.186 75 A CA 1.812 53.520 52.037 -0.547 0.000 0.620 75 A CB -0.650 17.640 19.000 -1.182 0.000 0.822 75 A HN 0.487 nan 8.150 nan 0.000 0.443 76 N N -0.214 118.472 118.700 -0.023 0.000 2.272 76 N HA -0.138 4.602 4.740 0.000 0.000 0.185 76 N C 1.487 177.078 175.510 0.136 0.000 1.014 76 N CA 1.311 54.529 53.050 0.279 0.000 0.870 76 N CB -0.147 38.538 38.487 0.331 0.000 0.975 76 N HN 0.469 nan 8.380 nan 0.000 0.433 77 E N 0.523 120.716 120.200 -0.012 0.000 2.042 77 E HA 0.057 4.407 4.350 0.000 0.000 0.189 77 E C 2.063 178.566 176.600 -0.161 0.000 0.974 77 E CA 0.330 56.702 56.400 -0.048 0.000 0.806 77 E CB -0.270 29.394 29.700 -0.060 0.000 0.769 77 E HN 0.188 nan 8.360 nan 0.000 0.451 78 M N -0.313 119.060 119.600 -0.379 0.000 2.106 78 M HA -0.131 4.349 4.480 0.000 0.000 0.259 78 M C 1.720 177.600 176.300 -0.700 0.000 1.068 78 M CA 1.550 56.437 55.300 -0.687 0.000 1.100 78 M CB -0.657 31.223 32.600 -1.201 0.000 1.351 78 M HN 0.073 nan 8.290 nan 0.000 0.404 79 F N -1.162 118.777 119.950 -0.019 0.000 2.752 79 F HA 0.458 4.985 4.527 -0.000 0.000 0.310 79 F C 1.232 177.120 175.800 0.147 0.000 1.097 79 F CA 0.160 58.216 58.000 0.093 0.000 1.238 79 F CB 0.032 39.118 39.000 0.143 0.000 1.061 79 F HN 0.236 nan 8.300 nan 0.000 0.591 80 G N 0.623 109.599 108.800 0.294 0.000 2.712 80 G HA2 -0.278 3.682 3.960 0.000 0.000 0.686 80 G HA3 -0.278 3.682 3.960 0.000 0.000 0.686 80 G C 0.120 175.199 174.900 0.299 0.000 1.181 80 G CA -0.408 44.833 45.100 0.235 0.000 0.762 80 G HN 0.433 nan 8.290 nan 0.000 0.641 81 Y N 0.372 120.827 120.300 0.258 0.000 2.283 81 Y HA -0.189 4.361 4.550 0.000 0.000 0.285 81 Y C 1.813 177.777 175.900 0.107 0.000 1.176 81 Y CA 1.991 60.219 58.100 0.213 0.000 1.229 81 Y CB -0.086 38.445 38.460 0.118 0.000 0.975 81 Y HN 0.707 nan 8.280 nan 0.000 0.537 82 N N 0.117 118.429 118.700 -0.646 0.000 2.282 82 N HA 0.207 4.947 4.740 0.000 0.000 0.240 82 N C 1.031 176.534 175.510 -0.012 0.000 1.182 82 N CA 0.378 53.169 53.050 -0.431 0.000 0.874 82 N CB 0.177 38.252 38.487 -0.687 0.000 1.126 82 N HN 0.456 nan 8.380 nan 0.000 0.516 83 G N -0.478 108.427 108.800 0.174 0.000 3.020 83 G HA2 0.124 4.084 3.960 0.000 0.000 0.217 83 G HA3 0.124 4.084 3.960 0.000 0.000 0.217 83 G C 0.041 175.213 174.900 0.453 0.000 1.144 83 G CA -0.295 44.994 45.100 0.316 0.000 0.760 83 G HN 0.409 nan 8.290 nan 0.000 0.548 84 W N -1.000 120.437 121.300 0.228 0.000 3.031 84 W HA 0.808 5.468 4.660 -0.000 0.000 0.337 84 W C -1.178 175.438 176.519 0.163 0.000 1.187 84 W CA -1.671 55.758 57.345 0.139 0.000 1.166 84 W CB 1.118 30.532 29.460 -0.078 0.000 1.437 84 W HN 0.209 nan 8.180 nan 0.000 0.551 85 A N 1.944 124.829 122.820 0.109 0.000 2.609 85 A HA 0.840 5.160 4.320 0.000 0.000 0.291 85 A C -1.826 175.866 177.584 0.181 0.000 1.096 85 A CA -0.737 51.175 52.037 -0.209 0.000 0.684 85 A CB 1.837 20.634 19.000 -0.338 0.000 1.282 85 A HN 1.209 nan 8.150 nan 0.000 0.412 86 H N -1.260 117.756 119.070 -0.090 0.000 3.016 86 H HA 0.867 5.423 4.556 -0.000 0.000 0.362 86 H C -0.766 174.573 175.328 0.018 0.000 1.233 86 H CA -0.273 55.825 56.048 0.082 0.000 1.124 86 H CB 1.948 31.837 29.762 0.212 0.000 1.850 86 H HN 1.075 nan 8.280 nan 0.000 0.549 87 S N 1.632 117.294 115.700 -0.063 0.000 2.556 87 S HA 0.461 4.931 4.470 0.000 0.000 0.271 87 S C -0.998 173.563 174.600 -0.065 0.000 1.135 87 S CA -1.057 57.053 58.200 -0.149 0.000 0.858 87 S CB 1.250 64.409 63.200 -0.069 0.000 1.114 87 S HN 0.650 nan 8.310 nan 0.000 0.468 88 I N 2.682 123.208 120.570 -0.074 0.000 2.301 88 I HA 0.204 4.374 4.170 0.000 0.000 0.292 88 I C 1.178 177.314 176.117 0.031 0.000 1.046 88 I CA -0.443 60.858 61.300 0.003 0.000 1.282 88 I CB 1.048 39.040 38.000 -0.012 0.000 1.409 88 I HN 0.807 nan 8.210 nan 0.000 0.484 89 T N 4.402 119.006 114.554 0.082 0.000 2.777 89 T HA -0.134 4.216 4.350 0.000 0.000 0.266 89 T C 0.595 175.332 174.700 0.061 0.000 1.040 89 T CA 1.257 63.394 62.100 0.061 0.000 1.141 89 T CB -0.050 68.866 68.868 0.080 0.000 0.868 89 T HN 0.684 nan 8.240 nan 0.000 0.444 90 Q N -0.392 119.494 119.800 0.143 0.000 2.666 90 Q HA 0.325 4.665 4.340 0.000 0.000 0.276 90 Q C -2.263 173.874 176.000 0.229 0.000 0.952 90 Q CA -0.713 55.175 55.803 0.142 0.000 0.850 90 Q CB 1.369 30.157 28.738 0.084 0.000 1.512 90 Q HN 0.216 nan 8.270 nan 0.000 0.395 91 Q N 2.578 122.458 119.800 0.133 0.000 2.304 91 Q HA 0.546 4.886 4.340 0.000 0.000 0.270 91 Q C -1.944 174.098 176.000 0.070 0.000 1.035 91 Q CA -0.583 55.273 55.803 0.089 0.000 0.781 91 Q CB 1.753 30.499 28.738 0.013 0.000 1.261 91 Q HN 0.592 nan 8.270 nan 0.000 0.444 92 N N 2.362 121.106 118.700 0.073 0.000 2.346 92 N HA 0.335 5.075 4.740 0.000 0.000 0.289 92 N C -1.685 173.815 175.510 -0.016 0.000 1.027 92 N CA -0.472 52.610 53.050 0.054 0.000 0.864 92 N CB 2.147 40.708 38.487 0.124 0.000 1.370 92 N HN 0.362 nan 8.380 nan 0.000 0.481 93 V N 3.971 123.861 119.914 -0.039 0.000 2.370 93 V HA 0.052 4.172 4.120 0.000 0.000 0.257 93 V C 0.707 176.770 176.094 -0.051 0.000 1.064 93 V CA -0.133 62.109 62.300 -0.097 0.000 0.975 93 V CB 0.568 32.337 31.823 -0.089 0.000 1.067 93 V HN 0.758 nan 8.190 nan 0.000 0.485 94 D N 4.135 124.491 120.400 -0.073 0.000 2.104 94 D HA -0.062 4.578 4.640 0.000 0.000 0.194 94 D C 0.317 176.732 176.300 0.192 0.000 0.994 94 D CA 1.988 56.040 54.000 0.086 0.000 0.830 94 D CB 0.127 41.050 40.800 0.204 0.000 0.959 94 D HN 0.618 nan 8.370 nan 0.000 0.452 95 F N -3.085 116.903 119.950 0.063 0.000 2.719 95 F HA 0.523 5.050 4.527 0.000 0.000 0.309 95 F C -1.560 174.278 175.800 0.063 0.000 1.138 95 F CA -1.324 56.716 58.000 0.066 0.000 0.943 95 F CB 1.355 40.407 39.000 0.087 0.000 1.304 95 F HN -0.363 nan 8.300 nan 0.000 0.445 96 V N 2.489 122.604 119.914 0.335 0.000 2.516 96 V HA 0.326 4.446 4.120 0.000 0.000 0.271 96 V C -1.370 174.936 176.094 0.355 0.000 0.992 96 V CA -0.504 61.943 62.300 0.245 0.000 0.857 96 V CB 0.949 32.800 31.823 0.047 0.000 1.047 96 V HN 0.775 nan 8.190 nan 0.000 0.455 97 D N 3.055 123.748 120.400 0.488 0.000 2.217 97 D HA 0.591 5.231 4.640 0.000 0.000 0.248 97 D C -0.594 175.956 176.300 0.417 0.000 1.008 97 D CA -0.396 53.811 54.000 0.345 0.000 0.914 97 D CB 3.018 43.926 40.800 0.180 0.000 1.182 97 D HN 0.333 nan 8.370 nan 0.000 0.451 98 L N 2.262 123.626 121.223 0.235 0.000 2.345 98 L HA 0.348 4.688 4.340 0.000 0.000 0.274 98 L C -1.313 175.540 176.870 -0.027 0.000 0.999 98 L CA -0.457 54.440 54.840 0.095 0.000 0.849 98 L CB 0.676 42.769 42.059 0.057 0.000 1.220 98 L HN 0.131 nan 8.230 nan 0.000 0.422 99 N N 5.654 124.328 118.700 -0.043 0.000 2.518 99 N HA 0.272 5.012 4.740 0.000 0.000 0.254 99 N C -0.803 174.688 175.510 -0.032 0.000 0.979 99 N CA -0.214 52.777 53.050 -0.098 0.000 0.930 99 N CB 1.138 39.453 38.487 -0.286 0.000 1.152 99 N HN 0.713 nan 8.380 nan 0.000 0.505 100 N N 1.381 120.048 118.700 -0.055 0.000 2.607 100 N HA -0.262 4.478 4.740 0.000 0.000 0.285 100 N C 0.723 176.192 175.510 -0.068 0.000 1.151 100 N CA 1.194 54.215 53.050 -0.048 0.000 0.749 100 N CB -1.502 36.971 38.487 -0.023 0.000 0.923 100 N HN 0.818 nan 8.380 nan 0.000 0.552 101 G N -0.091 108.627 108.800 -0.137 0.000 2.238 101 G HA2 -0.398 3.562 3.960 0.000 0.000 0.270 101 G HA3 -0.398 3.562 3.960 0.000 0.000 0.270 101 G C 0.005 174.736 174.900 -0.282 0.000 0.977 101 G CA 1.280 46.260 45.100 -0.200 0.000 0.639 101 G HN 0.822 nan 8.290 nan 0.000 0.544 102 K N -0.476 119.814 120.400 -0.184 0.000 2.164 102 K HA 0.648 4.968 4.320 0.000 0.000 0.258 102 K C -0.686 175.868 176.600 -0.077 0.000 0.951 102 K CA -0.748 55.477 56.287 -0.103 0.000 0.844 102 K CB 1.243 33.791 32.500 0.080 0.000 1.099 102 K HN 0.084 nan 8.250 nan 0.000 0.435 103 F N 1.974 121.990 119.950 0.111 0.000 2.420 103 F HA 0.292 4.819 4.527 -0.000 0.000 0.342 103 F C -0.408 175.437 175.800 0.075 0.000 1.113 103 F CA -0.772 57.331 58.000 0.171 0.000 1.059 103 F CB 0.870 39.917 39.000 0.078 0.000 1.128 103 F HN 0.366 nan 8.300 nan 0.000 0.475 104 Y N 2.898 123.411 120.300 0.354 0.000 2.464 104 Y HA 0.531 5.081 4.550 0.000 0.000 0.326 104 Y C -0.459 175.665 175.900 0.373 0.000 0.969 104 Y CA -1.147 57.150 58.100 0.327 0.000 1.270 104 Y CB 1.126 39.777 38.460 0.317 0.000 1.103 104 Y HN 0.167 nan 8.280 nan 0.000 0.491 105 V N 2.372 122.401 119.914 0.192 0.000 2.555 105 V HA 0.870 4.990 4.120 0.000 0.000 0.302 105 V C 0.212 176.016 176.094 -0.482 0.000 1.038 105 V CA -0.875 61.318 62.300 -0.177 0.000 0.887 105 V CB 2.031 33.762 31.823 -0.153 0.000 0.991 105 V HN 0.845 nan 8.190 nan 0.000 0.434 106 G N 2.954 111.079 108.800 -1.126 0.000 2.626 106 G HA2 0.663 4.623 3.960 0.000 0.000 0.304 106 G HA3 0.663 4.623 3.960 0.000 0.000 0.304 106 G C -1.433 173.018 174.900 -0.748 0.000 1.385 106 G CA -0.410 44.170 45.100 -0.867 0.000 0.957 106 G HN 0.551 nan 8.290 nan 0.000 0.504 107 V N 1.129 120.508 119.914 -0.892 0.000 2.876 107 V HA 0.653 4.773 4.120 0.000 0.000 0.312 107 V C 0.083 175.597 176.094 -0.968 0.000 1.085 107 V CA -0.850 61.031 62.300 -0.698 0.000 0.945 107 V CB 1.850 33.420 31.823 -0.421 0.000 1.017 107 V HN 1.187 nan 8.190 nan 0.000 0.428 108 C N 2.006 121.028 119.300 -0.465 0.000 2.634 108 C HA 1.035 5.495 4.460 0.000 0.000 0.313 108 C C -0.063 174.795 174.990 -0.219 0.000 1.198 108 C CA -0.559 58.288 59.018 -0.285 0.000 1.605 108 C CB 0.667 28.416 27.740 0.016 0.000 2.196 108 C HN 1.376 nan 8.230 nan 0.000 0.486 109 A N 1.809 124.450 122.820 -0.298 0.000 2.475 109 A HA 0.875 5.195 4.320 0.000 0.000 0.301 109 A C -1.433 175.920 177.584 -0.386 0.000 1.059 109 A CA -0.377 51.542 52.037 -0.196 0.000 0.710 109 A CB 0.895 19.840 19.000 -0.093 0.000 1.288 109 A HN 0.827 nan 8.150 nan 0.000 0.408 110 F N 1.544 121.518 119.950 0.039 0.000 2.402 110 F HA 0.537 5.064 4.527 -0.000 0.000 0.355 110 F C 0.025 175.858 175.800 0.056 0.000 1.123 110 F CA -0.528 57.504 58.000 0.053 0.000 1.021 110 F CB 2.092 41.118 39.000 0.043 0.000 1.160 110 F HN 0.291 nan 8.300 nan 0.000 0.451 111 V N 3.942 123.966 119.914 0.184 0.000 2.513 111 V HA 0.561 4.681 4.120 0.000 0.000 0.299 111 V C -0.350 175.869 176.094 0.208 0.000 1.035 111 V CA -1.022 61.386 62.300 0.181 0.000 0.889 111 V CB 2.034 33.973 31.823 0.193 0.000 0.988 111 V HN 0.672 nan 8.190 nan 0.000 0.440 112 R N 2.737 123.358 120.500 0.200 0.000 2.439 112 R HA 0.715 5.055 4.340 0.000 0.000 0.310 112 R C -1.611 174.856 176.300 0.279 0.000 0.955 112 R CA -0.358 55.868 56.100 0.210 0.000 0.853 112 R CB 1.849 32.225 30.300 0.127 0.000 1.171 112 R HN 0.596 nan 8.270 nan 0.000 0.449 113 V N 4.105 124.230 119.914 0.351 0.000 2.532 113 V HA 0.385 4.505 4.120 0.000 0.000 0.295 113 V C -0.218 176.152 176.094 0.460 0.000 1.041 113 V CA -0.585 61.993 62.300 0.463 0.000 0.926 113 V CB 1.598 33.761 31.823 0.568 0.000 0.992 113 V HN 0.747 nan 8.190 nan 0.000 0.457 114 Q N 2.969 123.040 119.800 0.452 0.000 2.359 114 Q HA 0.634 4.974 4.340 0.000 0.000 0.274 114 Q C -1.657 174.553 176.000 0.351 0.000 1.074 114 Q CA -0.679 55.367 55.803 0.405 0.000 0.810 114 Q CB 2.319 31.274 28.738 0.361 0.000 1.342 114 Q HN 0.694 nan 8.270 nan 0.000 0.427 115 L N 2.693 123.999 121.223 0.137 0.000 2.431 115 L HA 0.339 4.679 4.340 0.000 0.000 0.260 115 L C 1.409 178.003 176.870 -0.460 0.000 1.098 115 L CA -0.408 54.375 54.840 -0.095 0.000 0.800 115 L CB 0.754 42.736 42.059 -0.128 0.000 1.210 115 L HN 0.777 nan 8.230 nan 0.000 0.465 116 K N -0.201 119.807 120.400 -0.654 0.000 2.360 116 K HA -0.149 4.171 4.320 0.000 0.000 0.201 116 K C 0.734 176.883 176.600 -0.752 0.000 1.046 116 K CA 1.441 57.025 56.287 -1.172 0.000 0.945 116 K CB -0.192 31.930 32.500 -0.630 0.000 0.750 116 K HN 0.696 nan 8.250 nan 0.000 0.464 117 D N -0.343 119.785 120.400 -0.453 0.000 2.339 117 D HA 0.055 4.695 4.640 0.000 0.000 0.217 117 D C 1.162 177.380 176.300 -0.137 0.000 1.050 117 D CA 0.652 54.498 54.000 -0.256 0.000 0.856 117 D CB 0.503 41.248 40.800 -0.092 0.000 0.922 117 D HN 0.412 nan 8.370 nan 0.000 0.518 118 G N 0.141 108.850 108.800 -0.152 0.000 2.232 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 118 G C 0.351 175.323 174.900 0.118 0.000 0.996 118 G CA 0.246 45.340 45.100 -0.010 0.000 0.626 118 G HN 0.573 nan 8.290 nan 0.000 0.509 119 S N 0.617 116.357 115.700 0.066 0.000 2.558 119 S HA 0.523 4.993 4.470 0.000 0.000 0.287 119 S C -0.068 174.605 174.600 0.122 0.000 1.321 119 S CA 0.924 59.143 58.200 0.032 0.000 1.048 119 S CB 0.103 63.379 63.200 0.127 0.000 0.844 119 S HN 1.733 nan 8.310 nan 0.000 0.512 120 Y N 0.875 121.109 120.300 -0.110 0.000 2.592 120 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 120 Y C -1.302 174.325 175.900 -0.455 0.000 1.136 120 Y CA -1.232 56.802 58.100 -0.110 0.000 1.042 120 Y CB 0.670 39.122 38.460 -0.012 0.000 1.325 120 Y HN 0.727 nan 8.280 nan 0.000 0.457 121 H N 0.579 119.749 119.070 0.167 0.000 2.865 121 H HA 0.527 5.083 4.556 -0.000 0.000 0.362 121 H C -1.591 173.818 175.328 0.135 0.000 1.114 121 H CA -0.944 55.110 56.048 0.010 0.000 1.208 121 H CB 2.514 32.080 29.762 -0.327 0.000 1.727 121 H HN 0.803 nan 8.280 nan 0.000 0.534 122 E N 2.805 123.165 120.200 0.267 0.000 2.293 122 E HA 0.354 4.704 4.350 0.000 0.000 0.270 122 E C -1.481 175.233 176.600 0.189 0.000 0.879 122 E CA -0.684 55.850 56.400 0.224 0.000 0.756 122 E CB 2.184 32.009 29.700 0.209 0.000 1.208 122 E HN 0.559 nan 8.360 nan 0.000 0.428 123 D N 1.611 122.117 120.400 0.176 0.000 2.752 123 D HA 0.377 5.017 4.640 0.000 0.000 0.313 123 D C -1.253 175.095 176.300 0.079 0.000 1.225 123 D CA -0.408 53.670 54.000 0.130 0.000 0.976 123 D CB 2.315 43.159 40.800 0.072 0.000 1.443 123 D HN 0.267 nan 8.370 nan 0.000 0.515 124 V N 0.085 119.981 119.914 -0.030 0.000 2.483 124 V HA 0.842 4.962 4.120 0.000 0.000 0.295 124 V C 0.748 176.753 176.094 -0.149 0.000 1.035 124 V CA -0.683 61.450 62.300 -0.279 0.000 0.896 124 V CB 1.260 32.905 31.823 -0.297 0.000 0.986 124 V HN 0.577 nan 8.190 nan 0.000 0.447 125 G N 1.618 110.311 108.800 -0.178 0.000 2.473 125 G HA2 0.648 4.608 3.960 0.000 0.000 0.321 125 G HA3 0.648 4.608 3.960 0.000 0.000 0.321 125 G C -2.148 172.747 174.900 -0.009 0.000 1.200 125 G CA -0.595 44.472 45.100 -0.056 0.000 0.963 125 G HN 0.562 nan 8.290 nan 0.000 0.483 126 Y N -0.276 119.960 120.300 -0.107 0.000 2.421 126 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 126 Y C 0.318 176.170 175.900 -0.080 0.000 0.996 126 Y CA -0.567 57.474 58.100 -0.099 0.000 1.046 126 Y CB 2.399 40.815 38.460 -0.075 0.000 1.226 126 Y HN 0.799 nan 8.280 nan 0.000 0.445 127 G N 3.065 111.614 108.800 -0.419 0.000 2.416 127 G HA2 0.639 4.599 3.960 0.000 0.000 0.329 127 G HA3 0.639 4.599 3.960 0.000 0.000 0.329 127 G C -1.906 172.837 174.900 -0.262 0.000 1.173 127 G CA -0.698 44.250 45.100 -0.254 0.000 0.929 127 G HN 0.539 nan 8.290 nan 0.000 0.475 128 V N 0.110 119.963 119.914 -0.101 0.000 2.925 128 V HA 0.811 4.931 4.120 0.000 0.000 0.311 128 V C -0.335 175.729 176.094 -0.051 0.000 1.104 128 V CA -0.927 61.344 62.300 -0.047 0.000 0.954 128 V CB 2.096 33.965 31.823 0.077 0.000 1.022 128 V HN 0.883 nan 8.190 nan 0.000 0.427 129 S N 1.477 117.150 115.700 -0.045 0.000 2.689 129 S HA 0.482 4.952 4.470 0.000 0.000 0.274 129 S C -0.230 174.330 174.600 -0.066 0.000 1.176 129 S CA -0.486 57.683 58.200 -0.052 0.000 1.014 129 S CB 1.433 64.599 63.200 -0.057 0.000 1.071 129 S HN 0.862 nan 8.310 nan 0.000 0.478 130 E N 2.926 123.045 120.200 -0.135 0.000 2.601 130 E HA 0.212 4.562 4.350 0.000 0.000 0.219 130 E C 1.235 177.499 176.600 -0.561 0.000 0.964 130 E CA 0.057 56.234 56.400 -0.372 0.000 1.050 130 E CB 0.992 30.566 29.700 -0.211 0.000 1.068 130 E HN 0.701 nan 8.360 nan 0.000 0.496 131 G N 1.430 110.069 108.800 -0.268 0.000 2.764 131 G HA2 0.150 4.110 3.960 0.000 0.000 0.218 131 G HA3 0.150 4.110 3.960 0.000 0.000 0.218 131 G C 0.641 175.474 174.900 -0.111 0.000 1.304 131 G CA -0.415 44.568 45.100 -0.196 0.000 0.847 131 G HN 0.006 nan 8.290 nan 0.000 0.610 132 L N 0.575 121.775 121.223 -0.039 0.000 3.561 132 L HA -0.198 4.142 4.340 0.000 0.000 0.450 132 L C 1.518 178.435 176.870 0.078 0.000 1.220 132 L CA 0.514 55.371 54.840 0.029 0.000 0.729 132 L CB 0.283 42.375 42.059 0.055 0.000 0.934 132 L HN 0.306 nan 8.230 nan 0.000 0.801 133 K N 0.491 120.940 120.400 0.082 0.000 2.334 133 K HA 0.047 4.367 4.320 0.000 0.000 0.195 133 K C 0.694 177.443 176.600 0.249 0.000 1.045 133 K CA 0.108 56.437 56.287 0.072 0.000 1.004 133 K CB 0.502 33.017 32.500 0.025 0.000 0.837 133 K HN 0.537 nan 8.250 nan 0.000 0.510 134 S N 1.384 117.224 115.700 0.234 0.000 2.499 134 S HA 0.096 4.566 4.470 0.000 0.000 0.275 134 S C 0.878 175.604 174.600 0.211 0.000 1.257 134 S CA -0.383 57.947 58.200 0.217 0.000 1.050 134 S CB 1.174 64.429 63.200 0.092 0.000 0.937 134 S HN 0.167 nan 8.310 nan 0.000 0.490 135 K N 4.674 125.101 120.400 0.046 0.000 2.001 135 K HA -0.010 4.310 4.320 0.000 0.000 0.208 135 K C 2.164 178.597 176.600 -0.279 0.000 1.048 135 K CA 1.401 57.335 56.287 -0.589 0.000 0.932 135 K CB -0.562 31.436 32.500 -0.836 0.000 0.715 135 K HN 0.735 nan 8.250 nan 0.000 0.437 136 A N 1.042 123.777 122.820 -0.141 0.000 1.873 136 A HA -0.198 4.122 4.320 0.000 0.000 0.218 136 A C 2.029 179.568 177.584 -0.076 0.000 1.193 136 A CA 1.727 53.706 52.037 -0.096 0.000 0.629 136 A CB -0.832 18.138 19.000 -0.050 0.000 0.826 136 A HN 0.310 nan 8.150 nan 0.000 0.447 137 L N -0.124 121.075 121.223 -0.041 0.000 2.131 137 L HA -0.090 4.250 4.340 0.000 0.000 0.210 137 L C 2.755 179.601 176.870 -0.040 0.000 1.092 137 L CA 1.958 56.781 54.840 -0.028 0.000 0.759 137 L CB -0.670 41.389 42.059 -0.001 0.000 0.903 137 L HN 0.322 nan 8.230 nan 0.000 0.435 138 S N -0.901 114.769 115.700 -0.050 0.000 2.368 138 S HA -0.055 4.415 4.470 0.000 0.000 0.224 138 S C 1.935 176.474 174.600 -0.101 0.000 1.029 138 S CA 0.930 59.096 58.200 -0.057 0.000 0.988 138 S CB -0.167 63.015 63.200 -0.030 0.000 0.838 138 S HN 0.313 nan 8.310 nan 0.000 0.462 139 L N 1.153 122.297 121.223 -0.132 0.000 2.023 139 L HA -0.076 4.264 4.340 0.000 0.000 0.205 139 L C 2.682 179.487 176.870 -0.108 0.000 1.073 139 L CA 1.368 56.126 54.840 -0.137 0.000 0.745 139 L CB -0.583 41.390 42.059 -0.144 0.000 0.900 139 L HN 0.372 nan 8.230 nan 0.000 0.435 140 E N 0.639 120.788 120.200 -0.085 0.000 2.114 140 E HA -0.316 4.034 4.350 0.000 0.000 0.199 140 E C 2.246 178.808 176.600 -0.063 0.000 1.008 140 E CA 1.616 57.977 56.400 -0.064 0.000 0.810 140 E CB 0.039 29.710 29.700 -0.047 0.000 0.739 140 E HN 0.245 nan 8.360 nan 0.000 0.456 141 K N 0.013 120.375 120.400 -0.065 0.000 1.985 141 K HA -0.147 4.173 4.320 0.000 0.000 0.210 141 K C 2.135 178.684 176.600 -0.084 0.000 1.047 141 K CA 1.200 57.450 56.287 -0.061 0.000 0.932 141 K CB -0.284 32.183 32.500 -0.054 0.000 0.716 141 K HN 0.194 nan 8.250 nan 0.000 0.439 142 A N 1.839 124.590 122.820 -0.115 0.000 1.902 142 A HA -0.180 4.140 4.320 0.000 0.000 0.217 142 A C 2.163 179.644 177.584 -0.172 0.000 1.181 142 A CA 1.472 53.410 52.037 -0.166 0.000 0.623 142 A CB -0.461 18.408 19.000 -0.219 0.000 0.818 142 A HN 0.358 nan 8.150 nan 0.000 0.443 143 R N -0.166 120.249 120.500 -0.142 0.000 2.073 143 R HA -0.109 4.231 4.340 0.000 0.000 0.234 143 R C 2.217 178.465 176.300 -0.086 0.000 1.134 143 R CA 1.615 57.642 56.100 -0.121 0.000 0.952 143 R CB -0.375 29.868 30.300 -0.094 0.000 0.850 143 R HN 0.510 nan 8.270 nan 0.000 0.433 144 K N 0.838 121.199 120.400 -0.064 0.000 2.057 144 K HA -0.153 4.167 4.320 0.000 0.000 0.206 144 K C 2.085 178.667 176.600 -0.029 0.000 1.050 144 K CA 1.338 57.605 56.287 -0.033 0.000 0.935 144 K CB -0.050 32.438 32.500 -0.021 0.000 0.715 144 K HN 0.260 nan 8.250 nan 0.000 0.439 145 E N 0.637 120.806 120.200 -0.051 0.000 2.077 145 E HA -0.172 4.178 4.350 0.000 0.000 0.193 145 E C 2.055 178.623 176.600 -0.055 0.000 0.989 145 E CA 0.989 57.361 56.400 -0.048 0.000 0.800 145 E CB -0.090 29.572 29.700 -0.065 0.000 0.746 145 E HN 0.327 nan 8.360 nan 0.000 0.452 146 A N 0.641 123.399 122.820 -0.104 0.000 1.917 146 A HA -0.199 4.121 4.320 0.000 0.000 0.219 146 A C 2.433 179.979 177.584 -0.062 0.000 1.182 146 A CA 1.472 53.434 52.037 -0.125 0.000 0.633 146 A CB -0.700 18.169 19.000 -0.219 0.000 0.819 146 A HN 0.144 nan 8.150 nan 0.000 0.448 147 V N -0.666 119.229 119.914 -0.032 0.000 2.244 147 V HA -0.210 3.910 4.120 0.000 0.000 0.244 147 V C 2.753 178.888 176.094 0.068 0.000 1.042 147 V CA 2.462 64.775 62.300 0.022 0.000 1.006 147 V CB -1.320 30.525 31.823 0.035 0.000 0.641 147 V HN 0.600 nan 8.190 nan 0.000 0.446 148 T N -0.275 114.319 114.554 0.065 0.000 2.684 148 T HA -0.270 4.080 4.350 0.000 0.000 0.267 148 T C 1.739 176.481 174.700 0.071 0.000 1.036 148 T CA 2.048 64.201 62.100 0.088 0.000 1.148 148 T CB -0.472 68.440 68.868 0.074 0.000 0.863 148 T HN 0.583 nan 8.240 nan 0.000 0.436 149 D N 0.619 121.041 120.400 0.035 0.000 2.190 149 D HA -0.068 4.572 4.640 0.000 0.000 0.200 149 D C 2.211 178.533 176.300 0.037 0.000 0.992 149 D CA 1.430 55.447 54.000 0.029 0.000 0.854 149 D CB -0.634 40.173 40.800 0.012 0.000 0.936 149 D HN 0.408 nan 8.370 nan 0.000 0.462 150 G N 0.214 109.036 108.800 0.036 0.000 2.414 150 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 150 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 150 G C 1.496 176.457 174.900 0.102 0.000 1.188 150 G CA 0.799 45.925 45.100 0.042 0.000 0.783 150 G HN 0.363 nan 8.290 nan 0.000 0.537 151 L N 0.822 122.136 121.223 0.151 0.000 2.042 151 L HA -0.014 4.326 4.340 0.000 0.000 0.210 151 L C 2.603 179.553 176.870 0.134 0.000 1.076 151 L CA 2.020 56.982 54.840 0.203 0.000 0.749 151 L CB -0.586 41.618 42.059 0.243 0.000 0.893 151 L HN 0.153 nan 8.230 nan 0.000 0.432 152 K N -0.762 119.694 120.400 0.093 0.000 2.001 152 K HA -0.143 4.177 4.320 0.000 0.000 0.208 152 K C 2.233 178.861 176.600 0.048 0.000 1.048 152 K CA 1.651 57.974 56.287 0.060 0.000 0.932 152 K CB -0.221 32.314 32.500 0.058 0.000 0.715 152 K HN 0.311 nan 8.250 nan 0.000 0.437 153 R N 0.356 120.883 120.500 0.046 0.000 2.127 153 R HA -0.120 4.220 4.340 0.000 0.000 0.238 153 R C 2.310 178.621 176.300 0.018 0.000 1.134 153 R CA 1.268 57.383 56.100 0.024 0.000 0.975 153 R CB -0.261 30.052 30.300 0.022 0.000 0.865 153 R HN 0.212 nan 8.270 nan 0.000 0.447 154 A N 0.905 123.762 122.820 0.062 0.000 1.872 154 A HA -0.087 4.233 4.320 0.000 0.000 0.214 154 A C 2.113 179.715 177.584 0.031 0.000 1.187 154 A CA 0.914 52.993 52.037 0.071 0.000 0.614 154 A CB -0.450 18.651 19.000 0.170 0.000 0.826 154 A HN 0.177 nan 8.150 nan 0.000 0.442 155 L N -0.774 120.519 121.223 0.116 0.000 2.127 155 L HA -0.207 4.133 4.340 0.000 0.000 0.211 155 L C 2.770 179.697 176.870 0.095 0.000 1.089 155 L CA 1.228 56.189 54.840 0.202 0.000 0.757 155 L CB -0.454 41.679 42.059 0.123 0.000 0.899 155 L HN 0.371 nan 8.230 nan 0.000 0.434 156 R N -0.553 119.941 120.500 -0.010 0.000 2.139 156 R HA -0.161 4.179 4.340 0.000 0.000 0.243 156 R C 2.354 178.568 176.300 -0.143 0.000 1.145 156 R CA 1.541 57.605 56.100 -0.061 0.000 0.976 156 R CB -0.445 29.814 30.300 -0.068 0.000 0.866 156 R HN 0.288 nan 8.270 nan 0.000 0.449 157 S N 0.314 115.832 115.700 -0.303 0.000 2.440 157 S HA -0.102 4.368 4.470 0.000 0.000 0.238 157 S C 1.329 175.556 174.600 -0.621 0.000 1.010 157 S CA 1.079 58.914 58.200 -0.608 0.000 0.972 157 S CB -0.186 62.364 63.200 -1.083 0.000 0.774 157 S HN 0.276 nan 8.310 nan 0.000 0.501 158 F N 1.212 121.039 119.950 -0.205 0.000 2.615 158 F HA 0.296 4.823 4.527 0.000 0.000 0.297 158 F C 1.550 177.326 175.800 -0.040 0.000 1.124 158 F CA 0.346 58.326 58.000 -0.033 0.000 1.451 158 F CB 0.249 39.337 39.000 0.146 0.000 1.103 158 F HN 0.320 nan 8.300 nan 0.000 0.569 159 G N -0.681 108.155 108.800 0.061 0.000 2.356 159 G HA2 -0.099 3.861 3.960 0.000 0.000 0.300 159 G HA3 -0.099 3.861 3.960 0.000 0.000 0.300 159 G C -0.247 174.607 174.900 -0.077 0.000 1.331 159 G CA -0.665 44.427 45.100 -0.013 0.000 0.905 159 G HN -0.168 nan 8.290 nan 0.000 0.587 160 N N -0.031 118.600 118.700 -0.115 0.000 2.142 160 N HA -0.116 4.624 4.740 0.000 0.000 0.186 160 N C 2.591 177.980 175.510 -0.201 0.000 1.023 160 N CA 1.663 54.607 53.050 -0.176 0.000 0.852 160 N CB -0.359 38.013 38.487 -0.192 0.000 0.998 160 N HN 0.844 nan 8.380 nan 0.000 0.424 161 A N 0.620 123.329 122.820 -0.184 0.000 2.186 161 A HA -0.043 4.277 4.320 0.000 0.000 0.219 161 A C 1.840 179.274 177.584 -0.250 0.000 1.159 161 A CA 0.898 52.796 52.037 -0.231 0.000 0.680 161 A CB -0.389 18.479 19.000 -0.220 0.000 0.787 161 A HN 0.252 nan 8.150 nan 0.000 0.467 162 L N -2.073 119.046 121.223 -0.173 0.000 2.910 162 L HA 0.357 4.697 4.340 0.000 0.000 0.252 162 L C 1.344 178.142 176.870 -0.120 0.000 1.195 162 L CA 0.480 55.235 54.840 -0.142 0.000 1.003 162 L CB 0.466 42.504 42.059 -0.035 0.000 1.328 162 L HN 0.506 nan 8.230 nan 0.000 0.540 163 G N 0.011 108.719 108.800 -0.154 0.000 2.229 163 G HA2 -0.288 3.672 3.960 0.000 0.000 0.189 163 G HA3 -0.288 3.672 3.960 0.000 0.000 0.189 163 G C 0.744 175.564 174.900 -0.134 0.000 1.000 163 G CA 0.240 45.262 45.100 -0.129 0.000 0.663 163 G HN 0.324 nan 8.290 nan 0.000 0.493 164 N N 0.683 119.297 118.700 -0.143 0.000 2.364 164 N HA -0.083 4.657 4.740 0.000 0.000 0.183 164 N C 2.402 177.802 175.510 -0.183 0.000 1.022 164 N CA 2.414 55.381 53.050 -0.138 0.000 0.883 164 N CB -0.602 37.811 38.487 -0.124 0.000 0.965 164 N HN 0.903 nan 8.380 nan 0.000 0.438 165 C N -1.428 117.688 119.300 -0.306 0.000 2.457 165 C HA 0.176 4.636 4.460 0.000 0.000 0.278 165 C C 2.410 177.167 174.990 -0.389 0.000 1.309 165 C CA -0.488 58.227 59.018 -0.505 0.000 1.735 165 C CB -1.476 25.650 27.740 -1.024 0.000 1.992 165 C HN 0.359 nan 8.230 nan 0.000 0.493 166 I N 1.551 121.976 120.570 -0.242 0.000 2.450 166 I HA -0.221 3.949 4.170 0.000 0.000 0.260 166 I C 2.131 178.289 176.117 0.068 0.000 1.145 166 I CA 1.553 62.863 61.300 0.016 0.000 1.413 166 I CB -0.204 37.814 38.000 0.029 0.000 1.090 166 I HN 0.409 nan 8.210 nan 0.000 0.445 167 L N -1.111 120.116 121.223 0.008 0.000 2.298 167 L HA 0.052 4.392 4.340 0.000 0.000 0.209 167 L C 0.843 177.742 176.870 0.047 0.000 1.084 167 L CA 0.032 54.888 54.840 0.027 0.000 0.816 167 L CB -0.569 41.488 42.059 -0.005 0.000 0.967 167 L HN 0.067 nan 8.230 nan 0.000 0.460 168 D N 1.398 121.821 120.400 0.038 0.000 2.502 168 D HA -0.068 4.572 4.640 0.000 0.000 0.249 168 D C 0.880 177.259 176.300 0.132 0.000 1.188 168 D CA 0.520 54.562 54.000 0.070 0.000 0.890 168 D CB 1.034 41.867 40.800 0.056 0.000 1.140 168 D HN 0.109 nan 8.370 nan 0.000 0.505 169 K N 2.755 123.204 120.400 0.082 0.000 2.025 169 K HA -0.120 4.200 4.320 0.000 0.000 0.207 169 K C 1.374 178.015 176.600 0.069 0.000 1.049 169 K CA 0.990 57.317 56.287 0.068 0.000 0.933 169 K CB 0.140 32.664 32.500 0.040 0.000 0.714 169 K HN 0.463 nan 8.250 nan 0.000 0.438 170 D N 0.352 120.794 120.400 0.069 0.000 2.158 170 D HA -0.214 4.426 4.640 0.000 0.000 0.197 170 D C 1.846 178.195 176.300 0.082 0.000 0.995 170 D CA 1.258 55.294 54.000 0.058 0.000 0.846 170 D CB -0.290 40.543 40.800 0.055 0.000 0.941 170 D HN 0.223 nan 8.370 nan 0.000 0.456 171 Y N 1.776 122.071 120.300 -0.008 0.000 2.145 171 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 171 Y C 2.305 178.201 175.900 -0.008 0.000 1.145 171 Y CA 1.245 59.339 58.100 -0.010 0.000 1.148 171 Y CB -0.575 37.877 38.460 -0.013 0.000 0.981 171 Y HN -0.112 nan 8.280 nan 0.000 0.507 172 L N 0.012 121.203 121.223 -0.053 0.000 2.012 172 L HA -0.278 4.062 4.340 0.000 0.000 0.210 172 L C 2.700 179.473 176.870 -0.163 0.000 1.073 172 L CA 1.850 56.594 54.840 -0.161 0.000 0.748 172 L CB -0.617 41.443 42.059 0.001 0.000 0.891 172 L HN 0.189 nan 8.230 nan 0.000 0.431 173 R N -0.426 120.024 120.500 -0.084 0.000 2.091 173 R HA -0.145 4.195 4.340 0.000 0.000 0.238 173 R C 2.360 178.601 176.300 -0.098 0.000 1.136 173 R CA 1.698 57.757 56.100 -0.069 0.000 0.959 173 R CB -0.488 29.791 30.300 -0.033 0.000 0.856 173 R HN 0.274 nan 8.270 nan 0.000 0.437 174 S N 0.984 116.611 115.700 -0.121 0.000 2.469 174 S HA -0.043 4.427 4.470 0.000 0.000 0.238 174 S C 1.811 176.304 174.600 -0.179 0.000 0.998 174 S CA 0.744 58.869 58.200 -0.125 0.000 0.957 174 S CB -0.059 63.080 63.200 -0.101 0.000 0.764 174 S HN 0.240 nan 8.310 nan 0.000 0.514 175 L N 1.229 122.294 121.223 -0.263 0.000 2.162 175 L HA -0.005 4.335 4.340 0.000 0.000 0.205 175 L C 2.045 178.829 176.870 -0.144 0.000 1.086 175 L CA 0.645 55.331 54.840 -0.256 0.000 0.778 175 L CB -0.376 41.469 42.059 -0.358 0.000 0.928 175 L HN 0.273 nan 8.230 nan 0.000 0.446 176 N N 0.607 119.237 118.700 -0.115 0.000 2.188 176 N HA -0.144 4.596 4.740 0.000 0.000 0.184 176 N C 1.170 176.643 175.510 -0.061 0.000 1.018 176 N CA 0.996 54.002 53.050 -0.074 0.000 0.858 176 N CB -0.137 38.316 38.487 -0.057 0.000 0.989 176 N HN 0.304 nan 8.380 nan 0.000 0.426 177 K N 0.788 121.150 120.400 -0.063 0.000 2.699 177 K HA 0.113 4.433 4.320 0.000 0.000 0.205 177 K C 0.102 176.673 176.600 -0.047 0.000 1.008 177 K CA 0.251 56.510 56.287 -0.048 0.000 1.100 177 K CB -0.020 32.454 32.500 -0.044 0.000 0.878 177 K HN 0.149 nan 8.250 nan 0.000 0.496 178 L N 0.573 121.764 121.223 -0.054 0.000 2.341 178 L HA 0.358 4.698 4.340 0.000 0.000 0.267 178 L C -2.334 174.512 176.870 -0.039 0.000 1.009 178 L CA -2.656 52.156 54.840 -0.047 0.000 0.819 178 L CB 1.738 43.762 42.059 -0.058 0.000 1.323 178 L HN -0.202 nan 8.230 nan 0.000 0.425 179 P HA 0.020 nan 4.420 nan 0.000 0.258 179 P C -0.573 176.709 177.300 -0.030 0.000 1.214 179 P CA -0.307 62.776 63.100 -0.027 0.000 0.872 179 P CB 0.019 31.705 31.700 -0.023 0.000 0.890 180 R N 4.247 124.729 120.500 -0.030 0.000 2.842 180 R HA -0.045 4.295 4.340 0.000 0.000 0.260 180 R C 0.680 176.962 176.300 -0.029 0.000 1.495 180 R CA 0.315 56.396 56.100 -0.032 0.000 1.024 180 R CB -0.722 29.561 30.300 -0.029 0.000 1.147 180 R HN 0.580 nan 8.270 nan 0.000 0.553 181 Q N 0.612 120.393 119.800 -0.032 0.000 2.479 181 Q HA 0.022 4.362 4.340 0.000 0.000 0.267 181 Q C -0.384 175.598 176.000 -0.030 0.000 1.071 181 Q CA -0.235 55.550 55.803 -0.030 0.000 0.935 181 Q CB 0.563 29.280 28.738 -0.034 0.000 1.295 181 Q HN 0.222 nan 8.270 nan 0.000 0.476 182 L N 1.924 123.131 121.223 -0.027 0.000 2.343 182 L HA 0.464 4.804 4.340 0.000 0.000 0.275 182 L C -2.218 174.635 176.870 -0.028 0.000 1.056 182 L CA -2.000 52.825 54.840 -0.024 0.000 0.804 182 L CB 0.682 42.729 42.059 -0.019 0.000 1.203 182 L HN 0.653 nan 8.230 nan 0.000 0.440 183 P HA -0.068 nan 4.420 nan 0.000 0.264 183 P C -1.086 176.198 177.300 -0.028 0.000 1.156 183 P CA 0.141 63.225 63.100 -0.027 0.000 0.756 183 P CB 0.055 31.745 31.700 -0.017 0.000 0.764 184 L N 2.259 123.461 121.223 -0.035 0.000 2.380 184 L HA 0.227 4.567 4.340 0.000 0.000 0.273 184 L C 1.004 177.860 176.870 -0.023 0.000 1.138 184 L CA 0.094 54.914 54.840 -0.034 0.000 0.832 184 L CB -0.310 41.720 42.059 -0.049 0.000 1.124 184 L HN 0.521 nan 8.230 nan 0.000 0.454 185 E N 1.915 122.104 120.200 -0.020 0.000 2.316 185 E HA 0.261 4.611 4.350 0.000 0.000 0.275 185 E C -1.107 175.485 176.600 -0.013 0.000 1.029 185 E CA -0.526 55.865 56.400 -0.014 0.000 0.871 185 E CB 1.203 30.895 29.700 -0.012 0.000 1.022 185 E HN 0.370 nan 8.360 nan 0.000 0.418 186 V N 5.022 124.930 119.914 -0.010 0.000 2.348 186 V HA 0.032 4.152 4.120 0.000 0.000 0.270 186 V C -0.090 176.001 176.094 -0.006 0.000 1.037 186 V CA -0.535 61.761 62.300 -0.007 0.000 0.872 186 V CB 0.974 32.794 31.823 -0.005 0.000 1.002 186 V HN 0.697 nan 8.190 nan 0.000 0.464 187 D N 4.883 125.280 120.400 -0.005 0.000 2.359 187 D HA 0.180 4.820 4.640 0.000 0.000 0.250 187 D C 0.696 176.995 176.300 -0.002 0.000 1.264 187 D CA 0.001 53.999 54.000 -0.003 0.000 0.911 187 D CB 0.663 41.461 40.800 -0.003 0.000 1.056 187 D HN 0.500 nan 8.370 nan 0.000 0.499 188 L N 3.400 124.622 121.223 -0.002 0.000 2.688 188 L HA 0.098 4.438 4.340 0.000 0.000 0.234 188 L C 2.093 178.962 176.870 -0.001 0.000 1.192 188 L CA 0.023 54.862 54.840 -0.001 0.000 0.984 188 L CB -0.663 41.395 42.059 -0.003 0.000 1.232 188 L HN 0.494 nan 8.230 nan 0.000 0.465 189 T N -2.696 111.858 114.554 -0.001 0.000 2.701 189 T HA -0.178 4.172 4.350 0.000 0.000 0.263 189 T C 1.526 176.226 174.700 -0.000 0.000 1.040 189 T CA 0.857 62.957 62.100 -0.001 0.000 1.147 189 T CB -0.139 68.728 68.868 -0.001 0.000 0.865 189 T HN 0.252 nan 8.240 nan 0.000 0.426 190 K N 1.946 122.346 120.400 0.001 0.000 2.520 190 K HA 0.552 4.872 4.320 0.000 0.000 0.205 190 K C 0.540 177.141 176.600 0.002 0.000 1.035 190 K CA -0.322 55.966 56.287 0.002 0.000 1.188 190 K CB 0.069 32.571 32.500 0.003 0.000 0.894 190 K HN 0.504 nan 8.250 nan 0.000 0.497 191 A N 1.911 124.731 122.820 0.001 0.000 2.445 191 A HA 0.030 4.350 4.320 0.000 0.000 0.242 191 A C 0.053 177.637 177.584 0.000 0.000 1.075 191 A CA -0.171 51.867 52.037 0.001 0.000 0.777 191 A CB 0.202 19.203 19.000 0.001 0.000 1.013 191 A HN 0.282 nan 8.150 nan 0.000 0.493 192 K N 1.043 121.443 120.400 0.000 0.000 2.416 192 K HA 0.123 4.443 4.320 0.000 0.000 0.283 192 K C 0.515 177.113 176.600 -0.003 0.000 1.037 192 K CA 0.128 56.414 56.287 -0.002 0.000 0.995 192 K CB 0.250 32.748 32.500 -0.003 0.000 0.938 192 K HN 0.739 nan 8.250 nan 0.000 0.475 193 R N 2.221 122.719 120.500 -0.003 0.000 2.446 193 R HA 0.020 4.360 4.340 0.000 0.000 0.254 193 R C -0.335 175.962 176.300 -0.005 0.000 0.918 193 R CA 0.007 56.105 56.100 -0.004 0.000 1.069 193 R CB 0.735 31.033 30.300 -0.003 0.000 1.194 193 R HN 0.670 nan 8.270 nan 0.000 0.534 194 Q N -1.380 118.417 119.800 -0.006 0.000 2.511 194 Q HA 0.287 4.627 4.340 0.000 0.000 0.289 194 Q C -0.603 175.392 176.000 -0.008 0.000 1.021 194 Q CA -0.810 54.989 55.803 -0.007 0.000 0.785 194 Q CB 0.612 29.346 28.738 -0.007 0.000 1.472 194 Q HN -0.319 nan 8.270 nan 0.000 0.411 195 D N 0.046 120.440 120.400 -0.009 0.000 2.077 195 D HA -0.070 4.570 4.640 0.000 0.000 0.193 195 D C 0.644 176.937 176.300 -0.012 0.000 0.989 195 D CA 0.794 54.788 54.000 -0.010 0.000 0.831 195 D CB -0.142 40.652 40.800 -0.010 0.000 0.979 195 D HN 0.425 nan 8.370 nan 0.000 0.449 196 L N 1.379 122.595 121.223 -0.011 0.000 2.581 196 L HA -0.113 4.227 4.340 0.000 0.000 0.299 196 L C 0.070 176.933 176.870 -0.012 0.000 1.261 196 L CA 0.709 55.542 54.840 -0.012 0.000 0.866 196 L CB 0.243 42.294 42.059 -0.012 0.000 1.113 196 L HN 0.005 nan 8.230 nan 0.000 0.514 197 E N 5.317 125.510 120.200 -0.012 0.000 2.923 197 E HA 0.220 4.570 4.350 0.000 0.000 0.266 197 E C -2.048 174.548 176.600 -0.006 0.000 1.157 197 E CA -1.355 55.038 56.400 -0.011 0.000 0.795 197 E CB 1.140 30.830 29.700 -0.017 0.000 1.454 197 E HN 0.464 nan 8.360 nan 0.000 0.386 198 P HA -0.212 nan 4.420 nan 0.000 0.215 198 P C 1.712 179.016 177.300 0.007 0.000 1.157 198 P CA 1.305 64.404 63.100 -0.001 0.000 0.874 198 P CB 0.415 32.114 31.700 -0.003 0.000 0.790 199 S N -1.019 114.685 115.700 0.007 0.000 2.359 199 S HA -0.174 4.296 4.470 0.000 0.000 0.223 199 S C 1.901 176.513 174.600 0.018 0.000 1.039 199 S CA 1.898 60.106 58.200 0.013 0.000 1.042 199 S CB -1.151 62.055 63.200 0.010 0.000 0.915 199 S HN -0.146 nan 8.310 nan 0.000 0.439 200 V N 1.729 121.648 119.914 0.010 0.000 2.237 200 V HA -0.118 4.002 4.120 0.000 0.000 0.245 200 V C 2.625 178.734 176.094 0.026 0.000 1.046 200 V CA 2.314 64.621 62.300 0.010 0.000 1.007 200 V CB -1.106 30.710 31.823 -0.012 0.000 0.638 200 V HN 0.561 nan 8.190 nan 0.000 0.445 201 E N 0.533 120.746 120.200 0.021 0.000 2.147 201 E HA -0.300 4.050 4.350 0.000 0.000 0.199 201 E C 2.109 178.751 176.600 0.069 0.000 1.005 201 E CA 2.232 58.653 56.400 0.034 0.000 0.810 201 E CB -0.298 29.408 29.700 0.010 0.000 0.736 201 E HN 0.701 nan 8.360 nan 0.000 0.460 202 E N -0.731 119.505 120.200 0.060 0.000 2.015 202 E HA -0.165 4.185 4.350 0.000 0.000 0.191 202 E C 2.036 178.703 176.600 0.112 0.000 0.991 202 E CA 1.079 57.534 56.400 0.091 0.000 0.802 202 E CB -0.369 29.367 29.700 0.059 0.000 0.759 202 E HN 0.324 nan 8.360 nan 0.000 0.447 203 A N 1.587 124.450 122.820 0.073 0.000 1.948 203 A HA -0.262 4.058 4.320 0.000 0.000 0.220 203 A C 2.210 179.832 177.584 0.062 0.000 1.177 203 A CA 1.880 53.953 52.037 0.061 0.000 0.636 203 A CB -0.688 18.342 19.000 0.049 0.000 0.815 203 A HN 0.283 nan 8.150 nan 0.000 0.449 204 R N -2.127 118.418 120.500 0.075 0.000 2.062 204 R HA -0.190 4.150 4.340 0.000 0.000 0.231 204 R C 2.115 178.466 176.300 0.086 0.000 1.136 204 R CA 1.893 58.036 56.100 0.072 0.000 0.948 204 R CB -0.580 29.764 30.300 0.073 0.000 0.845 204 R HN 0.553 nan 8.270 nan 0.000 0.430 205 Y N 2.052 122.358 120.300 0.009 0.000 2.193 205 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 205 Y C 1.483 177.389 175.900 0.009 0.000 1.166 205 Y CA 1.939 60.044 58.100 0.008 0.000 1.181 205 Y CB -0.264 38.199 38.460 0.005 0.000 0.976 205 Y HN 0.207 nan 8.280 nan 0.000 0.520 206 N N -0.813 117.842 118.700 -0.075 0.000 2.521 206 N HA -0.095 4.645 4.740 0.000 0.000 0.188 206 N C 1.597 177.038 175.510 -0.116 0.000 1.146 206 N CA 1.006 53.974 53.050 -0.136 0.000 0.893 206 N CB -0.059 38.420 38.487 -0.013 0.000 0.975 206 N HN 0.263 nan 8.380 nan 0.000 0.451 207 S N -0.390 115.259 115.700 -0.085 0.000 2.575 207 S HA 0.134 4.604 4.470 0.000 0.000 0.215 207 S C 0.769 175.325 174.600 -0.074 0.000 0.966 207 S CA -0.430 57.740 58.200 -0.051 0.000 0.911 207 S CB 0.013 63.209 63.200 -0.007 0.000 0.780 207 S HN 0.212 nan 8.310 nan 0.000 0.514 208 C N 0.000 119.215 119.300 -0.141 0.000 2.653 208 C HA 0.000 4.460 4.460 0.000 0.000 0.325 208 C CA 0.000 58.940 59.018 -0.130 0.000 1.963 208 C CB 0.000 27.658 27.740 -0.136 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568