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_G 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 0.000 174.997 174.990 0.012 0.000 1.270 25 C CA 0.000 59.028 59.018 0.017 0.000 1.963 25 C CB 0.000 27.767 27.740 0.045 0.000 2.134 26 F N 2.069 121.984 119.950 -0.058 0.000 2.456 26 F HA 0.524 5.051 4.527 -0.000 0.000 0.358 26 F C 1.489 177.258 175.800 -0.053 0.000 1.095 26 F CA 2.389 60.349 58.000 -0.066 0.000 1.216 26 F CB 0.953 39.917 39.000 -0.061 0.000 1.125 26 F HN 1.767 nan 8.300 nan 0.000 0.549 27 G N 3.615 112.081 108.800 -0.556 0.000 2.284 27 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.247 27 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.247 27 G C 1.017 175.807 174.900 -0.183 0.000 1.012 27 G CA 0.439 45.373 45.100 -0.277 0.000 0.618 27 G HN 0.543 nan 8.290 nan 0.000 0.521 28 Q N 0.141 119.845 119.800 -0.160 0.000 2.103 28 Q HA 0.172 4.512 4.340 -0.000 0.000 0.193 28 Q C 1.926 177.835 176.000 -0.152 0.000 0.986 28 Q CA 0.964 56.699 55.803 -0.113 0.000 0.834 28 Q CB -0.847 27.850 28.738 -0.068 0.000 0.915 28 Q HN 0.643 nan 8.270 nan 0.000 0.483 29 C N 3.017 122.211 119.300 -0.176 0.000 2.250 29 C HA -0.107 4.353 4.460 -0.000 0.000 0.389 29 C C 0.680 175.521 174.990 -0.249 0.000 1.488 29 C CA 0.452 59.350 59.018 -0.201 0.000 1.514 29 C CB -0.973 26.626 27.740 -0.234 0.000 2.546 29 C HN 0.342 nan 8.230 nan 0.000 0.579 30 Q N 0.968 120.654 119.800 -0.189 0.000 2.342 30 Q HA 0.403 4.743 4.340 -0.000 0.000 0.267 30 Q C -1.067 174.850 176.000 -0.139 0.000 1.038 30 Q CA -0.566 55.146 55.803 -0.151 0.000 0.832 30 Q CB 1.575 30.273 28.738 -0.066 0.000 1.323 30 Q HN 0.699 nan 8.270 nan 0.000 0.448 31 Y N 1.186 121.480 120.300 -0.010 0.000 2.511 31 Y HA 0.009 4.559 4.550 -0.000 0.000 0.332 31 Y C 1.219 177.144 175.900 0.042 0.000 1.177 31 Y CA 0.107 58.228 58.100 0.035 0.000 1.422 31 Y CB 0.721 39.240 38.460 0.099 0.000 1.271 31 Y HN 0.518 nan 8.280 nan 0.000 0.550 32 T N -0.537 114.148 114.554 0.219 0.000 2.868 32 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 32 T C 1.281 176.091 174.700 0.182 0.000 1.028 32 T CA -0.403 61.783 62.100 0.143 0.000 1.059 32 T CB 1.487 70.415 68.868 0.101 0.000 0.991 32 T HN 0.789 nan 8.240 nan 0.000 0.531 33 A N 1.570 124.470 122.820 0.132 0.000 1.917 33 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 33 A C 2.138 179.820 177.584 0.164 0.000 1.182 33 A CA 2.140 54.272 52.037 0.157 0.000 0.633 33 A CB -1.120 17.938 19.000 0.096 0.000 0.819 33 A HN 0.969 nan 8.150 nan 0.000 0.448 34 E N -0.439 119.825 120.200 0.107 0.000 2.012 34 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 34 E C 2.033 178.668 176.600 0.057 0.000 1.007 34 E CA 1.550 57.992 56.400 0.070 0.000 0.816 34 E CB -0.331 29.401 29.700 0.054 0.000 0.762 34 E HN 0.798 nan 8.360 nan 0.000 0.451 35 E N -0.456 119.801 120.200 0.095 0.000 2.085 35 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 35 E C 2.035 178.630 176.600 -0.007 0.000 0.994 35 E CA 1.109 57.560 56.400 0.086 0.000 0.801 35 E CB -0.204 29.627 29.700 0.217 0.000 0.743 35 E HN 0.370 nan 8.360 nan 0.000 0.453 36 Y N 1.352 121.637 120.300 -0.025 0.000 2.097 36 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 36 Y C 2.308 178.145 175.900 -0.106 0.000 1.152 36 Y CA 2.380 60.402 58.100 -0.131 0.000 1.136 36 Y CB -0.576 37.858 38.460 -0.043 0.000 0.975 36 Y HN 0.067 nan 8.280 nan 0.000 0.498 37 Q N 0.033 119.602 119.800 -0.385 0.000 2.084 37 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 37 Q C 2.397 178.196 176.000 -0.334 0.000 0.978 37 Q CA 1.617 57.175 55.803 -0.409 0.000 0.844 37 Q CB -0.396 28.293 28.738 -0.083 0.000 0.898 37 Q HN 0.641 nan 8.270 nan 0.000 0.426 38 A N 0.942 123.633 122.820 -0.214 0.000 1.841 38 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 38 A C 1.995 179.445 177.584 -0.223 0.000 1.199 38 A CA 1.677 53.613 52.037 -0.169 0.000 0.621 38 A CB -0.969 17.967 19.000 -0.107 0.000 0.835 38 A HN 0.466 nan 8.150 nan 0.000 0.445 39 I N -0.599 119.816 120.570 -0.259 0.000 2.194 39 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 39 I C 2.819 178.753 176.117 -0.304 0.000 1.093 39 I CA 2.027 63.157 61.300 -0.283 0.000 1.355 39 I CB -0.353 37.470 38.000 -0.295 0.000 1.046 39 I HN 0.517 nan 8.210 nan 0.000 0.413 40 Q N 1.470 121.006 119.800 -0.441 0.000 2.135 40 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 40 Q C 1.982 177.835 176.000 -0.244 0.000 0.981 40 Q CA 1.845 57.409 55.803 -0.399 0.000 0.856 40 Q CB -0.039 28.268 28.738 -0.718 0.000 0.902 40 Q HN 0.393 nan 8.270 nan 0.000 0.425 41 K N -0.500 119.760 120.400 -0.233 0.000 2.021 41 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 41 K C 2.176 178.693 176.600 -0.139 0.000 1.047 41 K CA 0.851 57.045 56.287 -0.154 0.000 0.943 41 K CB -0.368 32.053 32.500 -0.132 0.000 0.725 41 K HN 0.249 nan 8.250 nan 0.000 0.439 42 A N 2.057 124.782 122.820 -0.158 0.000 1.884 42 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 42 A C 2.137 179.624 177.584 -0.162 0.000 1.197 42 A CA 1.616 53.560 52.037 -0.156 0.000 0.637 42 A CB -1.068 17.823 19.000 -0.182 0.000 0.827 42 A HN 0.225 nan 8.150 nan 0.000 0.450 43 L N -1.270 119.849 121.223 -0.174 0.000 2.351 43 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 43 L C 2.750 179.550 176.870 -0.116 0.000 1.127 43 L CA 1.108 55.859 54.840 -0.147 0.000 0.786 43 L CB -0.416 41.583 42.059 -0.099 0.000 0.914 43 L HN 0.404 nan 8.230 nan 0.000 0.443 44 R N -0.461 119.975 120.500 -0.107 0.000 2.119 44 R HA -0.028 4.312 4.340 -0.000 0.000 0.222 44 R C 0.699 176.942 176.300 -0.095 0.000 1.088 44 R CA 0.141 56.188 56.100 -0.089 0.000 0.984 44 R CB -0.025 30.231 30.300 -0.073 0.000 0.884 44 R HN 0.458 nan 8.270 nan 0.000 0.447 45 Q N 1.012 120.751 119.800 -0.100 0.000 2.352 45 Q HA -0.075 4.265 4.340 -0.000 0.000 0.326 45 Q C -0.205 175.728 176.000 -0.112 0.000 1.135 45 Q CA 0.843 56.592 55.803 -0.090 0.000 1.000 45 Q CB 0.445 29.126 28.738 -0.095 0.000 1.237 45 Q HN 0.103 nan 8.270 nan 0.000 0.409 46 R N 1.240 121.696 120.500 -0.075 0.000 2.598 46 R HA 0.375 4.715 4.340 -0.000 0.000 0.279 46 R C -0.482 175.798 176.300 -0.033 0.000 0.984 46 R CA -0.955 55.083 56.100 -0.104 0.000 0.999 46 R CB 0.757 31.056 30.300 -0.002 0.000 1.114 46 R HN 0.402 nan 8.270 nan 0.000 0.493 47 L N 1.240 122.433 121.223 -0.050 0.000 2.417 47 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 47 L C 1.243 178.277 176.870 0.274 0.000 1.158 47 L CA 0.389 55.266 54.840 0.062 0.000 0.819 47 L CB 0.689 42.730 42.059 -0.030 0.000 1.112 47 L HN 0.746 nan 8.230 nan 0.000 0.458 48 G N 2.319 111.308 108.800 0.314 0.000 2.580 48 G HA2 0.387 4.347 3.960 -0.000 0.000 0.278 48 G HA3 0.387 4.347 3.960 -0.000 0.000 0.278 48 G C -1.947 173.054 174.900 0.169 0.000 1.212 48 G CA -0.888 44.333 45.100 0.202 0.000 0.939 48 G HN 0.525 nan 8.290 nan 0.000 0.513 49 P HA -0.003 nan 4.420 nan 0.000 0.228 49 P C 1.073 178.352 177.300 -0.034 0.000 1.151 49 P CA 0.805 63.906 63.100 0.001 0.000 0.770 49 P CB 0.265 31.942 31.700 -0.037 0.000 0.786 50 E N -2.236 117.911 120.200 -0.089 0.000 2.409 50 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 50 E C 0.944 177.336 176.600 -0.347 0.000 1.024 50 E CA 1.013 57.269 56.400 -0.240 0.000 0.861 50 E CB -0.655 28.828 29.700 -0.362 0.000 0.788 50 E HN 0.491 nan 8.360 nan 0.000 0.521 51 Y N -0.392 119.881 120.300 -0.045 0.000 2.524 51 Y HA 0.129 4.679 4.550 -0.000 0.000 0.270 51 Y C 0.751 176.596 175.900 -0.092 0.000 1.094 51 Y CA -0.540 57.520 58.100 -0.067 0.000 1.276 51 Y CB 0.583 39.013 38.460 -0.051 0.000 1.130 51 Y HN -0.067 nan 8.280 nan 0.000 0.536 52 I N 0.040 120.645 120.570 0.058 0.000 2.823 52 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 52 I C 0.455 176.467 176.117 -0.175 0.000 1.091 52 I CA 0.114 61.386 61.300 -0.047 0.000 1.365 52 I CB 0.803 38.797 38.000 -0.009 0.000 1.427 52 I HN -0.046 nan 8.210 nan 0.000 0.583 53 S N 1.695 117.183 115.700 -0.353 0.000 2.776 53 S HA 0.793 5.263 4.470 -0.000 0.000 0.292 53 S C -0.769 173.587 174.600 -0.407 0.000 1.187 53 S CA -0.676 57.242 58.200 -0.470 0.000 0.834 53 S CB 2.225 64.902 63.200 -0.872 0.000 1.199 53 S HN 0.826 nan 8.310 nan 0.000 0.514 54 S N -0.017 115.560 115.700 -0.205 0.000 2.547 54 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 54 S C -1.423 173.320 174.600 0.238 0.000 1.150 54 S CA -1.064 57.174 58.200 0.063 0.000 0.850 54 S CB 1.778 64.993 63.200 0.027 0.000 1.118 54 S HN 0.679 nan 8.310 nan 0.000 0.461 55 R N -0.151 120.499 120.500 0.250 0.000 2.836 55 R HA 0.609 4.949 4.340 -0.000 0.000 0.269 55 R C -1.404 174.958 176.300 0.103 0.000 1.010 55 R CA -0.945 55.261 56.100 0.176 0.000 0.930 55 R CB 1.505 31.894 30.300 0.149 0.000 1.218 55 R HN 0.586 nan 8.270 nan 0.000 0.473 56 M N 2.240 121.882 119.600 0.069 0.000 2.111 56 M HA 0.388 4.868 4.480 -0.000 0.000 0.351 56 M C -0.724 175.601 176.300 0.041 0.000 1.214 56 M CA -0.833 54.497 55.300 0.050 0.000 1.120 56 M CB 0.999 33.622 32.600 0.039 0.000 1.443 56 M HN 0.729 nan 8.290 nan 0.000 0.429 57 A N 3.829 126.674 122.820 0.041 0.000 2.567 57 A HA 0.397 4.717 4.320 -0.000 0.000 0.240 57 A C 0.940 178.542 177.584 0.029 0.000 1.053 57 A CA 0.297 52.354 52.037 0.034 0.000 0.755 57 A CB -0.512 18.508 19.000 0.033 0.000 0.978 57 A HN 1.052 nan 8.150 nan 0.000 0.507 58 G N 1.456 110.273 108.800 0.027 0.000 2.298 58 G HA2 0.480 4.440 3.960 -0.000 0.000 0.284 58 G HA3 0.480 4.440 3.960 -0.000 0.000 0.284 58 G C 1.331 176.247 174.900 0.026 0.000 1.013 58 G CA 0.520 45.637 45.100 0.028 0.000 1.365 58 G HN 2.343 nan 8.290 nan 0.000 0.415 59 G N 1.643 110.457 108.800 0.024 0.000 2.417 59 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.233 59 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.233 59 G C 1.165 176.076 174.900 0.019 0.000 1.103 59 G CA 0.515 45.627 45.100 0.021 0.000 0.647 59 G HN 1.549 nan 8.290 nan 0.000 0.512 60 G N -0.160 108.652 108.800 0.021 0.000 2.525 60 G HA2 0.507 4.467 3.960 -0.000 0.000 0.276 60 G HA3 0.507 4.467 3.960 -0.000 0.000 0.276 60 G C 0.443 175.356 174.900 0.023 0.000 1.388 60 G CA 0.803 45.916 45.100 0.021 0.000 1.050 60 G HN 0.651 nan 8.290 nan 0.000 0.520 61 Q N -0.918 118.896 119.800 0.024 0.000 2.315 61 Q HA 0.359 4.699 4.340 -0.000 0.000 0.166 61 Q C 0.448 176.467 176.000 0.032 0.000 1.056 61 Q CA -0.471 55.347 55.803 0.024 0.000 1.061 61 Q CB 0.236 28.987 28.738 0.021 0.000 1.981 61 Q HN 0.528 nan 8.270 nan 0.000 0.530 62 K N 0.704 121.123 120.400 0.032 0.000 2.312 62 K HA 0.305 4.625 4.320 -0.000 0.000 0.287 62 K C -1.378 175.256 176.600 0.056 0.000 1.062 62 K CA -0.173 56.139 56.287 0.043 0.000 0.934 62 K CB 0.359 32.877 32.500 0.030 0.000 1.027 62 K HN 0.277 nan 8.250 nan 0.000 0.478 63 V N 5.445 125.410 119.914 0.085 0.000 2.370 63 V HA 0.204 4.324 4.120 -0.000 0.000 0.283 63 V C -0.079 176.117 176.094 0.169 0.000 1.023 63 V CA -0.955 61.411 62.300 0.111 0.000 0.857 63 V CB 1.095 32.983 31.823 0.108 0.000 0.985 63 V HN 0.905 nan 8.190 nan 0.000 0.443 64 C N 5.682 125.062 119.300 0.135 0.000 2.466 64 C HA 0.826 5.286 4.460 -0.000 0.000 0.379 64 C C -0.165 174.951 174.990 0.210 0.000 1.251 64 C CA -0.544 58.539 59.018 0.109 0.000 2.263 64 C CB -0.167 27.608 27.740 0.059 0.000 2.511 64 C HN 0.948 nan 8.230 nan 0.000 0.573 65 Y N -0.816 119.517 120.300 0.055 0.000 2.713 65 Y HA 0.762 5.312 4.550 -0.000 0.000 0.335 65 Y C -1.492 174.440 175.900 0.054 0.000 1.222 65 Y CA -1.626 56.504 58.100 0.050 0.000 1.061 65 Y CB 0.451 38.937 38.460 0.042 0.000 1.314 65 Y HN 0.492 nan 8.280 nan 0.000 0.453 66 I N 2.418 123.112 120.570 0.206 0.000 2.362 66 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 66 I C -0.472 175.786 176.117 0.235 0.000 0.994 66 I CA -0.845 60.509 61.300 0.090 0.000 1.158 66 I CB 1.694 39.725 38.000 0.051 0.000 1.315 66 I HN 0.613 nan 8.210 nan 0.000 0.451 67 E N 3.724 124.021 120.200 0.161 0.000 2.442 67 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 67 E C 1.131 177.799 176.600 0.114 0.000 1.004 67 E CA 0.268 56.817 56.400 0.249 0.000 0.928 67 E CB 0.960 30.803 29.700 0.239 0.000 0.937 67 E HN 0.859 nan 8.360 nan 0.000 0.446 68 G N 3.194 112.109 108.800 0.192 0.000 2.586 68 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 68 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 68 G C 1.251 176.220 174.900 0.114 0.000 1.216 68 G CA 1.401 46.589 45.100 0.146 0.000 0.786 68 G HN 0.858 nan 8.290 nan 0.000 0.583 69 H N 0.646 119.772 119.070 0.093 0.000 2.460 69 H HA -0.003 4.553 4.556 -0.000 0.000 0.297 69 H C 2.326 177.706 175.328 0.087 0.000 1.103 69 H CA 1.370 57.470 56.048 0.087 0.000 1.292 69 H CB -0.359 29.449 29.762 0.077 0.000 1.376 69 H HN 0.240 nan 8.280 nan 0.000 0.531 70 R N 0.813 121.030 120.500 -0.472 0.000 2.064 70 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 70 R C 2.827 179.074 176.300 -0.088 0.000 1.144 70 R CA 1.204 57.156 56.100 -0.247 0.000 0.932 70 R CB -0.942 29.261 30.300 -0.161 0.000 0.833 70 R HN 0.284 nan 8.270 nan 0.000 0.429 71 V N 2.000 121.863 119.914 -0.085 0.000 2.380 71 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 71 V C 2.480 178.490 176.094 -0.140 0.000 1.063 71 V CA 1.691 63.926 62.300 -0.109 0.000 1.055 71 V CB -0.510 31.277 31.823 -0.061 0.000 0.657 71 V HN 0.244 nan 8.190 nan 0.000 0.455 72 I N 0.150 120.691 120.570 -0.049 0.000 2.090 72 I HA -0.235 3.935 4.170 -0.000 0.000 0.236 72 I C 2.455 178.558 176.117 -0.023 0.000 1.064 72 I CA 1.728 63.029 61.300 0.003 0.000 1.324 72 I CB -0.575 37.523 38.000 0.164 0.000 1.044 72 I HN 0.355 nan 8.210 nan 0.000 0.399 73 N N 0.903 119.619 118.700 0.027 0.000 2.149 73 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 73 N C 1.957 177.436 175.510 -0.052 0.000 1.019 73 N CA 1.257 54.327 53.050 0.033 0.000 0.857 73 N CB -0.416 38.113 38.487 0.070 0.000 0.997 73 N HN 0.339 nan 8.380 nan 0.000 0.426 74 L N 0.778 121.929 121.223 -0.120 0.000 2.012 74 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 74 L C 2.447 179.122 176.870 -0.324 0.000 1.073 74 L CA 1.380 56.088 54.840 -0.219 0.000 0.748 74 L CB -0.479 41.402 42.059 -0.297 0.000 0.891 74 L HN 0.138 nan 8.230 nan 0.000 0.431 75 A N -0.060 122.510 122.820 -0.417 0.000 1.877 75 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 75 A C 1.972 179.289 177.584 -0.445 0.000 1.186 75 A CA 1.843 53.489 52.037 -0.651 0.000 0.620 75 A CB -0.649 17.612 19.000 -1.232 0.000 0.822 75 A HN 0.475 nan 8.150 nan 0.000 0.443 76 N N -0.168 118.453 118.700 -0.131 0.000 2.348 76 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 76 N C 1.437 177.002 175.510 0.092 0.000 1.019 76 N CA 1.217 54.396 53.050 0.214 0.000 0.880 76 N CB -0.142 38.525 38.487 0.299 0.000 0.965 76 N HN 0.486 nan 8.380 nan 0.000 0.437 77 E N 0.332 120.495 120.200 -0.062 0.000 2.057 77 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 77 E C 2.033 178.520 176.600 -0.188 0.000 0.969 77 E CA 0.267 56.620 56.400 -0.078 0.000 0.812 77 E CB -0.194 29.456 29.700 -0.083 0.000 0.777 77 E HN 0.194 nan 8.360 nan 0.000 0.455 78 M N -0.271 119.078 119.600 -0.420 0.000 2.108 78 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 78 M C 1.661 177.573 176.300 -0.646 0.000 1.066 78 M CA 1.517 56.399 55.300 -0.698 0.000 1.107 78 M CB -0.626 31.226 32.600 -1.246 0.000 1.356 78 M HN 0.066 nan 8.290 nan 0.000 0.406 79 F N -0.965 118.964 119.950 -0.034 0.000 2.746 79 F HA 0.452 4.979 4.527 -0.000 0.000 0.313 79 F C 1.206 177.096 175.800 0.150 0.000 1.095 79 F CA 0.072 58.124 58.000 0.087 0.000 1.224 79 F CB 0.101 39.190 39.000 0.149 0.000 1.060 79 F HN 0.247 nan 8.300 nan 0.000 0.584 80 G N 0.780 109.750 108.800 0.283 0.000 2.785 80 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.686 80 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.686 80 G C 0.123 175.203 174.900 0.300 0.000 1.155 80 G CA -0.370 44.859 45.100 0.216 0.000 0.760 80 G HN 0.433 nan 8.290 nan 0.000 0.624 81 Y N 0.468 120.928 120.300 0.266 0.000 2.228 81 Y HA -0.187 4.363 4.550 -0.000 0.000 0.285 81 Y C 1.821 177.814 175.900 0.155 0.000 1.178 81 Y CA 1.933 60.180 58.100 0.245 0.000 1.202 81 Y CB -0.126 38.420 38.460 0.142 0.000 0.974 81 Y HN 0.713 nan 8.280 nan 0.000 0.527 82 N N 0.224 118.652 118.700 -0.454 0.000 2.275 82 N HA 0.214 4.954 4.740 -0.000 0.000 0.236 82 N C 0.923 176.467 175.510 0.056 0.000 1.154 82 N CA 0.351 53.239 53.050 -0.270 0.000 0.866 82 N CB 0.220 38.411 38.487 -0.493 0.000 1.093 82 N HN 0.464 nan 8.380 nan 0.000 0.515 83 G N -0.418 108.520 108.800 0.232 0.000 3.159 83 G HA2 0.163 4.123 3.960 -0.000 0.000 0.232 83 G HA3 0.163 4.123 3.960 -0.000 0.000 0.232 83 G C -0.174 175.002 174.900 0.459 0.000 1.116 83 G CA -0.394 44.913 45.100 0.345 0.000 0.767 83 G HN 0.398 nan 8.290 nan 0.000 0.547 84 W N -1.224 120.241 121.300 0.276 0.000 3.118 84 W HA 0.797 5.457 4.660 -0.000 0.000 0.328 84 W C -1.332 175.309 176.519 0.202 0.000 1.239 84 W CA -1.671 55.786 57.345 0.187 0.000 1.176 84 W CB 1.018 30.493 29.460 0.025 0.000 1.433 84 W HN 0.270 nan 8.180 nan 0.000 0.562 85 A N 1.944 124.799 122.820 0.058 0.000 2.610 85 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 85 A C -1.857 175.810 177.584 0.139 0.000 1.086 85 A CA -0.656 51.228 52.037 -0.254 0.000 0.677 85 A CB 1.857 20.626 19.000 -0.385 0.000 1.278 85 A HN 1.297 nan 8.150 nan 0.000 0.414 86 H N -1.267 117.730 119.070 -0.121 0.000 3.046 86 H HA 0.861 5.417 4.556 -0.000 0.000 0.361 86 H C -0.732 174.599 175.328 0.005 0.000 1.235 86 H CA -0.207 55.879 56.048 0.062 0.000 1.146 86 H CB 1.877 31.755 29.762 0.193 0.000 1.859 86 H HN 1.163 nan 8.280 nan 0.000 0.548 87 S N 1.709 117.343 115.700 -0.110 0.000 2.579 87 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 87 S C -1.065 173.490 174.600 -0.076 0.000 1.141 87 S CA -1.081 57.012 58.200 -0.178 0.000 0.843 87 S CB 1.286 64.434 63.200 -0.087 0.000 1.122 87 S HN 0.650 nan 8.310 nan 0.000 0.468 88 I N 2.638 123.162 120.570 -0.076 0.000 2.291 88 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 88 I C 1.164 177.295 176.117 0.023 0.000 1.050 88 I CA -0.472 60.828 61.300 0.001 0.000 1.245 88 I CB 1.093 39.086 38.000 -0.011 0.000 1.405 88 I HN 0.801 nan 8.210 nan 0.000 0.478 89 T N 4.226 118.822 114.554 0.070 0.000 2.737 89 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 89 T C 0.621 175.343 174.700 0.038 0.000 1.038 89 T CA 1.313 63.439 62.100 0.044 0.000 1.144 89 T CB -0.044 68.859 68.868 0.059 0.000 0.866 89 T HN 0.669 nan 8.240 nan 0.000 0.434 90 Q N -0.250 119.620 119.800 0.117 0.000 2.545 90 Q HA 0.332 4.672 4.340 -0.000 0.000 0.273 90 Q C -2.223 173.906 176.000 0.215 0.000 0.975 90 Q CA -0.648 55.222 55.803 0.112 0.000 0.876 90 Q CB 1.539 30.291 28.738 0.024 0.000 1.472 90 Q HN 0.228 nan 8.270 nan 0.000 0.389 91 Q N 2.816 122.686 119.800 0.117 0.000 2.292 91 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 91 Q C -1.883 174.148 176.000 0.052 0.000 1.024 91 Q CA -0.543 55.308 55.803 0.080 0.000 0.768 91 Q CB 1.560 30.304 28.738 0.011 0.000 1.250 91 Q HN 0.591 nan 8.270 nan 0.000 0.447 92 N N 2.582 121.318 118.700 0.059 0.000 2.354 92 N HA 0.308 5.048 4.740 -0.000 0.000 0.287 92 N C -1.574 173.914 175.510 -0.036 0.000 1.016 92 N CA -0.473 52.597 53.050 0.034 0.000 0.871 92 N CB 1.981 40.525 38.487 0.096 0.000 1.299 92 N HN 0.358 nan 8.380 nan 0.000 0.482 93 V N 4.040 123.919 119.914 -0.058 0.000 2.397 93 V HA 0.025 4.145 4.120 -0.000 0.000 0.262 93 V C 0.725 176.773 176.094 -0.077 0.000 1.047 93 V CA -0.022 62.209 62.300 -0.115 0.000 1.003 93 V CB 0.542 32.307 31.823 -0.097 0.000 1.037 93 V HN 0.768 nan 8.190 nan 0.000 0.480 94 D N 4.226 124.556 120.400 -0.118 0.000 2.097 94 D HA -0.043 4.597 4.640 -0.000 0.000 0.195 94 D C 0.276 176.668 176.300 0.153 0.000 0.989 94 D CA 1.886 55.907 54.000 0.035 0.000 0.827 94 D CB 0.139 41.017 40.800 0.130 0.000 0.966 94 D HN 0.614 nan 8.370 nan 0.000 0.456 95 F N -3.089 116.899 119.950 0.064 0.000 2.744 95 F HA 0.503 5.030 4.527 -0.000 0.000 0.311 95 F C -1.582 174.258 175.800 0.067 0.000 1.144 95 F CA -1.355 56.685 58.000 0.068 0.000 0.938 95 F CB 1.258 40.311 39.000 0.088 0.000 1.292 95 F HN -0.369 nan 8.300 nan 0.000 0.444 96 V N 2.531 122.651 119.914 0.343 0.000 2.516 96 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 96 V C -1.310 174.996 176.094 0.353 0.000 0.992 96 V CA -0.497 61.959 62.300 0.259 0.000 0.857 96 V CB 0.949 32.804 31.823 0.053 0.000 1.047 96 V HN 0.768 nan 8.190 nan 0.000 0.455 97 D N 3.084 123.774 120.400 0.483 0.000 2.229 97 D HA 0.569 5.209 4.640 -0.000 0.000 0.249 97 D C -0.561 175.991 176.300 0.419 0.000 1.027 97 D CA -0.351 53.851 54.000 0.337 0.000 0.923 97 D CB 2.921 43.814 40.800 0.156 0.000 1.174 97 D HN 0.325 nan 8.370 nan 0.000 0.443 98 L N 2.440 123.803 121.223 0.234 0.000 2.342 98 L HA 0.346 4.686 4.340 -0.000 0.000 0.276 98 L C -1.314 175.534 176.870 -0.037 0.000 0.997 98 L CA -0.476 54.423 54.840 0.099 0.000 0.838 98 L CB 0.715 42.827 42.059 0.090 0.000 1.224 98 L HN 0.132 nan 8.230 nan 0.000 0.416 99 N N 5.735 124.394 118.700 -0.068 0.000 2.518 99 N HA 0.275 5.015 4.740 -0.000 0.000 0.254 99 N C -0.851 174.632 175.510 -0.045 0.000 0.979 99 N CA -0.225 52.750 53.050 -0.125 0.000 0.930 99 N CB 1.125 39.407 38.487 -0.342 0.000 1.152 99 N HN 0.714 nan 8.380 nan 0.000 0.505 100 N N 1.275 119.937 118.700 -0.062 0.000 2.584 100 N HA -0.255 4.485 4.740 -0.000 0.000 0.291 100 N C 0.703 176.171 175.510 -0.071 0.000 1.203 100 N CA 1.182 54.201 53.050 -0.051 0.000 0.735 100 N CB -1.475 36.996 38.487 -0.026 0.000 0.936 100 N HN 0.806 nan 8.380 nan 0.000 0.549 101 G N 0.118 108.838 108.800 -0.134 0.000 2.216 101 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.269 101 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.269 101 G C -0.016 174.723 174.900 -0.270 0.000 0.981 101 G CA 1.325 46.312 45.100 -0.190 0.000 0.658 101 G HN 0.846 nan 8.290 nan 0.000 0.539 102 K N -0.653 119.626 120.400 -0.201 0.000 2.207 102 K HA 0.655 4.975 4.320 -0.000 0.000 0.255 102 K C -0.731 175.805 176.600 -0.106 0.000 0.941 102 K CA -0.792 55.422 56.287 -0.122 0.000 0.825 102 K CB 1.367 33.922 32.500 0.091 0.000 1.119 102 K HN 0.073 nan 8.250 nan 0.000 0.430 103 F N 1.973 122.008 119.950 0.142 0.000 2.420 103 F HA 0.302 4.829 4.527 -0.000 0.000 0.342 103 F C -0.433 175.434 175.800 0.111 0.000 1.113 103 F CA -0.783 57.338 58.000 0.202 0.000 1.059 103 F CB 0.896 39.954 39.000 0.096 0.000 1.128 103 F HN 0.373 nan 8.300 nan 0.000 0.475 104 Y N 2.980 123.493 120.300 0.355 0.000 2.575 104 Y HA 0.489 5.039 4.550 -0.000 0.000 0.326 104 Y C -0.431 175.727 175.900 0.430 0.000 0.979 104 Y CA -1.173 57.129 58.100 0.336 0.000 1.286 104 Y CB 0.936 39.575 38.460 0.298 0.000 1.093 104 Y HN 0.162 nan 8.280 nan 0.000 0.501 105 V N 2.325 122.394 119.914 0.259 0.000 2.435 105 V HA 0.824 4.944 4.120 -0.000 0.000 0.290 105 V C 0.372 176.227 176.094 -0.398 0.000 1.030 105 V CA -0.815 61.435 62.300 -0.084 0.000 0.881 105 V CB 1.823 33.586 31.823 -0.101 0.000 0.983 105 V HN 0.841 nan 8.190 nan 0.000 0.445 106 G N 3.350 111.476 108.800 -1.124 0.000 2.574 106 G HA2 0.634 4.594 3.960 -0.000 0.000 0.306 106 G HA3 0.634 4.594 3.960 -0.000 0.000 0.306 106 G C -1.322 173.143 174.900 -0.726 0.000 1.334 106 G CA -0.356 44.221 45.100 -0.872 0.000 0.954 106 G HN 0.537 nan 8.290 nan 0.000 0.500 107 V N 1.536 120.963 119.914 -0.813 0.000 2.735 107 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 107 V C 0.109 175.585 176.094 -1.029 0.000 1.061 107 V CA -0.845 61.035 62.300 -0.699 0.000 0.913 107 V CB 1.812 33.382 31.823 -0.421 0.000 1.005 107 V HN 1.141 nan 8.190 nan 0.000 0.428 108 C N 2.490 121.449 119.300 -0.568 0.000 2.561 108 C HA 1.026 5.486 4.460 -0.000 0.000 0.319 108 C C -0.071 174.784 174.990 -0.226 0.000 1.198 108 C CA -0.562 58.217 59.018 -0.399 0.000 1.665 108 C CB 0.586 28.265 27.740 -0.102 0.000 2.258 108 C HN 1.333 nan 8.230 nan 0.000 0.493 109 A N 2.225 124.882 122.820 -0.272 0.000 2.449 109 A HA 0.847 5.167 4.320 -0.000 0.000 0.302 109 A C -1.366 176.060 177.584 -0.263 0.000 1.048 109 A CA -0.350 51.606 52.037 -0.135 0.000 0.708 109 A CB 0.806 19.764 19.000 -0.069 0.000 1.274 109 A HN 0.812 nan 8.150 nan 0.000 0.410 110 F N 1.782 121.748 119.950 0.027 0.000 2.388 110 F HA 0.536 5.063 4.527 -0.000 0.000 0.358 110 F C 0.127 175.958 175.800 0.051 0.000 1.122 110 F CA -0.505 57.522 58.000 0.045 0.000 1.056 110 F CB 1.940 40.962 39.000 0.036 0.000 1.155 110 F HN 0.281 nan 8.300 nan 0.000 0.461 111 V N 4.134 124.164 119.914 0.194 0.000 2.581 111 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 111 V C -0.321 175.899 176.094 0.209 0.000 1.041 111 V CA -1.030 61.381 62.300 0.185 0.000 0.907 111 V CB 2.063 34.005 31.823 0.198 0.000 0.994 111 V HN 0.672 nan 8.190 nan 0.000 0.442 112 R N 2.493 123.113 120.500 0.201 0.000 2.480 112 R HA 0.759 5.099 4.340 -0.000 0.000 0.306 112 R C -1.702 174.769 176.300 0.285 0.000 0.958 112 R CA -0.385 55.844 56.100 0.215 0.000 0.861 112 R CB 1.988 32.369 30.300 0.134 0.000 1.171 112 R HN 0.587 nan 8.270 nan 0.000 0.445 113 V N 3.922 124.050 119.914 0.356 0.000 2.513 113 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 113 V C -0.390 175.987 176.094 0.472 0.000 1.035 113 V CA -0.706 61.876 62.300 0.470 0.000 0.889 113 V CB 1.633 33.806 31.823 0.584 0.000 0.988 113 V HN 0.743 nan 8.190 nan 0.000 0.440 114 Q N 3.140 123.213 119.800 0.455 0.000 2.347 114 Q HA 0.645 4.985 4.340 -0.000 0.000 0.271 114 Q C -1.636 174.584 176.000 0.367 0.000 1.064 114 Q CA -0.659 55.389 55.803 0.409 0.000 0.800 114 Q CB 2.263 31.220 28.738 0.365 0.000 1.304 114 Q HN 0.716 nan 8.270 nan 0.000 0.438 115 L N 2.917 124.225 121.223 0.142 0.000 2.454 115 L HA 0.316 4.656 4.340 -0.000 0.000 0.256 115 L C 1.452 178.062 176.870 -0.434 0.000 1.136 115 L CA -0.386 54.395 54.840 -0.098 0.000 0.804 115 L CB 0.709 42.651 42.059 -0.197 0.000 1.181 115 L HN 0.767 nan 8.230 nan 0.000 0.469 116 K N -0.077 119.933 120.400 -0.650 0.000 2.360 116 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 116 K C 0.745 176.879 176.600 -0.777 0.000 1.046 116 K CA 1.529 57.114 56.287 -1.170 0.000 0.940 116 K CB -0.208 31.907 32.500 -0.642 0.000 0.748 116 K HN 0.721 nan 8.250 nan 0.000 0.465 117 D N -0.429 119.664 120.400 -0.511 0.000 2.339 117 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 117 D C 1.141 177.334 176.300 -0.179 0.000 1.050 117 D CA 0.642 54.447 54.000 -0.324 0.000 0.856 117 D CB 0.489 41.160 40.800 -0.216 0.000 0.922 117 D HN 0.420 nan 8.370 nan 0.000 0.518 118 G N 0.167 108.859 108.800 -0.180 0.000 2.213 118 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 118 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 118 G C 0.329 175.292 174.900 0.105 0.000 0.992 118 G CA 0.236 45.319 45.100 -0.028 0.000 0.632 118 G HN 0.556 nan 8.290 nan 0.000 0.511 119 S N 0.621 116.352 115.700 0.052 0.000 2.558 119 S HA 0.560 5.030 4.470 -0.000 0.000 0.288 119 S C -0.069 174.612 174.600 0.135 0.000 1.318 119 S CA 0.765 58.987 58.200 0.036 0.000 1.056 119 S CB 0.130 63.392 63.200 0.103 0.000 0.853 119 S HN 1.645 nan 8.310 nan 0.000 0.505 120 Y N 1.157 121.419 120.300 -0.063 0.000 2.609 120 Y HA 0.712 5.262 4.550 -0.000 0.000 0.336 120 Y C -1.214 174.458 175.900 -0.381 0.000 1.129 120 Y CA -1.244 56.822 58.100 -0.056 0.000 1.040 120 Y CB 0.738 39.205 38.460 0.011 0.000 1.310 120 Y HN 0.724 nan 8.280 nan 0.000 0.460 121 H N 0.297 119.469 119.070 0.169 0.000 2.974 121 H HA 0.545 5.101 4.556 -0.000 0.000 0.366 121 H C -1.631 173.782 175.328 0.142 0.000 1.155 121 H CA -0.979 55.074 56.048 0.010 0.000 1.186 121 H CB 2.568 32.121 29.762 -0.347 0.000 1.799 121 H HN 0.810 nan 8.280 nan 0.000 0.541 122 E N 2.382 122.745 120.200 0.272 0.000 2.293 122 E HA 0.365 4.715 4.350 -0.000 0.000 0.270 122 E C -1.599 175.111 176.600 0.183 0.000 0.879 122 E CA -0.719 55.816 56.400 0.226 0.000 0.756 122 E CB 2.238 32.069 29.700 0.218 0.000 1.208 122 E HN 0.539 nan 8.360 nan 0.000 0.428 123 D N 1.640 122.138 120.400 0.164 0.000 2.615 123 D HA 0.315 4.955 4.640 -0.000 0.000 0.267 123 D C -1.163 175.157 176.300 0.033 0.000 1.236 123 D CA -0.418 53.646 54.000 0.106 0.000 0.839 123 D CB 2.378 43.210 40.800 0.053 0.000 1.380 123 D HN 0.274 nan 8.370 nan 0.000 0.433 124 V N 0.248 120.111 119.914 -0.085 0.000 2.567 124 V HA 0.808 4.928 4.120 -0.000 0.000 0.289 124 V C 0.901 176.888 176.094 -0.179 0.000 1.049 124 V CA -0.571 61.518 62.300 -0.353 0.000 0.969 124 V CB 1.184 32.775 31.823 -0.387 0.000 0.995 124 V HN 0.567 nan 8.190 nan 0.000 0.471 125 G N 1.787 110.468 108.800 -0.199 0.000 2.473 125 G HA2 0.639 4.599 3.960 -0.000 0.000 0.321 125 G HA3 0.639 4.599 3.960 -0.000 0.000 0.321 125 G C -2.104 172.772 174.900 -0.039 0.000 1.200 125 G CA -0.578 44.480 45.100 -0.070 0.000 0.963 125 G HN 0.572 nan 8.290 nan 0.000 0.483 126 Y N -0.282 119.954 120.300 -0.107 0.000 2.457 126 Y HA 0.603 5.153 4.550 -0.000 0.000 0.343 126 Y C 0.304 176.157 175.900 -0.078 0.000 0.994 126 Y CA -0.511 57.530 58.100 -0.098 0.000 1.031 126 Y CB 2.472 40.886 38.460 -0.078 0.000 1.246 126 Y HN 0.804 nan 8.280 nan 0.000 0.449 127 G N 3.060 111.636 108.800 -0.374 0.000 2.452 127 G HA2 0.642 4.602 3.960 -0.000 0.000 0.324 127 G HA3 0.642 4.602 3.960 -0.000 0.000 0.324 127 G C -1.940 172.866 174.900 -0.158 0.000 1.214 127 G CA -0.691 44.293 45.100 -0.193 0.000 0.947 127 G HN 0.547 nan 8.290 nan 0.000 0.478 128 V N 0.105 119.998 119.914 -0.035 0.000 3.007 128 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 128 V C -0.291 175.793 176.094 -0.016 0.000 1.120 128 V CA -0.917 61.389 62.300 0.010 0.000 0.980 128 V CB 2.152 34.041 31.823 0.111 0.000 1.033 128 V HN 0.909 nan 8.190 nan 0.000 0.429 129 S N 1.155 116.849 115.700 -0.009 0.000 2.652 129 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 129 S C -0.257 174.318 174.600 -0.042 0.000 1.172 129 S CA -0.484 57.700 58.200 -0.026 0.000 1.009 129 S CB 1.390 64.573 63.200 -0.029 0.000 1.094 129 S HN 0.859 nan 8.310 nan 0.000 0.471 130 E N 2.907 123.033 120.200 -0.123 0.000 2.572 130 E HA 0.207 4.557 4.350 -0.000 0.000 0.220 130 E C 1.297 177.550 176.600 -0.578 0.000 0.945 130 E CA 0.130 56.307 56.400 -0.372 0.000 1.070 130 E CB 0.937 30.504 29.700 -0.223 0.000 1.090 130 E HN 0.692 nan 8.360 nan 0.000 0.506 131 G N 1.584 110.222 108.800 -0.269 0.000 2.765 131 G HA2 0.141 4.101 3.960 -0.000 0.000 0.218 131 G HA3 0.141 4.101 3.960 -0.000 0.000 0.218 131 G C 0.646 175.480 174.900 -0.110 0.000 1.271 131 G CA -0.415 44.565 45.100 -0.199 0.000 0.865 131 G HN 0.008 nan 8.290 nan 0.000 0.604 132 L N 0.584 121.785 121.223 -0.036 0.000 3.561 132 L HA -0.202 4.138 4.340 -0.000 0.000 0.450 132 L C 1.513 178.426 176.870 0.071 0.000 1.220 132 L CA 0.463 55.321 54.840 0.031 0.000 0.729 132 L CB 0.264 42.360 42.059 0.061 0.000 0.934 132 L HN 0.311 nan 8.230 nan 0.000 0.801 133 K N 0.601 121.043 120.400 0.071 0.000 2.323 133 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 133 K C 0.727 177.460 176.600 0.221 0.000 1.043 133 K CA 0.125 56.444 56.287 0.055 0.000 0.997 133 K CB 0.457 32.968 32.500 0.018 0.000 0.807 133 K HN 0.543 nan 8.250 nan 0.000 0.497 134 S N 1.311 117.145 115.700 0.223 0.000 2.489 134 S HA 0.094 4.564 4.470 -0.000 0.000 0.277 134 S C 0.879 175.621 174.600 0.237 0.000 1.230 134 S CA -0.398 57.934 58.200 0.221 0.000 1.053 134 S CB 1.202 64.462 63.200 0.099 0.000 0.955 134 S HN 0.168 nan 8.310 nan 0.000 0.488 135 K N 4.777 125.232 120.400 0.092 0.000 2.001 135 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 135 K C 2.162 178.623 176.600 -0.231 0.000 1.048 135 K CA 1.447 57.447 56.287 -0.479 0.000 0.932 135 K CB -0.599 31.476 32.500 -0.708 0.000 0.715 135 K HN 0.729 nan 8.250 nan 0.000 0.437 136 A N 1.061 123.812 122.820 -0.115 0.000 1.884 136 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 136 A C 2.050 179.599 177.584 -0.059 0.000 1.197 136 A CA 1.834 53.824 52.037 -0.078 0.000 0.637 136 A CB -0.896 18.080 19.000 -0.039 0.000 0.827 136 A HN 0.316 nan 8.150 nan 0.000 0.450 137 L N -0.066 121.143 121.223 -0.024 0.000 2.131 137 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 137 L C 2.782 179.639 176.870 -0.023 0.000 1.092 137 L CA 2.029 56.861 54.840 -0.014 0.000 0.759 137 L CB -0.724 41.341 42.059 0.010 0.000 0.903 137 L HN 0.327 nan 8.230 nan 0.000 0.435 138 S N -0.820 114.866 115.700 -0.023 0.000 2.368 138 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 138 S C 1.951 176.507 174.600 -0.073 0.000 1.029 138 S CA 1.023 59.207 58.200 -0.027 0.000 0.988 138 S CB -0.219 62.990 63.200 0.016 0.000 0.838 138 S HN 0.315 nan 8.310 nan 0.000 0.462 139 L N 1.139 122.299 121.223 -0.106 0.000 2.044 139 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 139 L C 2.679 179.495 176.870 -0.090 0.000 1.075 139 L CA 1.350 56.121 54.840 -0.115 0.000 0.747 139 L CB -0.554 41.428 42.059 -0.128 0.000 0.903 139 L HN 0.363 nan 8.230 nan 0.000 0.435 140 E N 0.596 120.754 120.200 -0.070 0.000 2.114 140 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 140 E C 2.259 178.829 176.600 -0.050 0.000 1.008 140 E CA 1.543 57.911 56.400 -0.052 0.000 0.810 140 E CB 0.039 29.716 29.700 -0.037 0.000 0.739 140 E HN 0.226 nan 8.360 nan 0.000 0.456 141 K N 0.112 120.483 120.400 -0.049 0.000 2.001 141 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 141 K C 2.104 178.665 176.600 -0.065 0.000 1.048 141 K CA 1.207 57.466 56.287 -0.045 0.000 0.932 141 K CB -0.292 32.186 32.500 -0.037 0.000 0.715 141 K HN 0.196 nan 8.250 nan 0.000 0.437 142 A N 1.788 124.553 122.820 -0.090 0.000 1.933 142 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 142 A C 2.177 179.670 177.584 -0.152 0.000 1.175 142 A CA 1.292 53.248 52.037 -0.135 0.000 0.628 142 A CB -0.379 18.514 19.000 -0.179 0.000 0.814 142 A HN 0.342 nan 8.150 nan 0.000 0.444 143 R N -0.159 120.266 120.500 -0.124 0.000 2.062 143 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 143 R C 2.198 178.452 176.300 -0.076 0.000 1.136 143 R CA 1.512 57.546 56.100 -0.109 0.000 0.948 143 R CB -0.377 29.872 30.300 -0.085 0.000 0.845 143 R HN 0.483 nan 8.270 nan 0.000 0.430 144 K N 0.925 121.293 120.400 -0.053 0.000 2.057 144 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 144 K C 2.089 178.677 176.600 -0.020 0.000 1.049 144 K CA 1.453 57.726 56.287 -0.024 0.000 0.931 144 K CB -0.076 32.416 32.500 -0.013 0.000 0.714 144 K HN 0.268 nan 8.250 nan 0.000 0.440 145 E N 0.527 120.704 120.200 -0.040 0.000 2.077 145 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 145 E C 2.047 178.620 176.600 -0.044 0.000 0.989 145 E CA 0.945 57.324 56.400 -0.036 0.000 0.800 145 E CB -0.081 29.590 29.700 -0.048 0.000 0.746 145 E HN 0.329 nan 8.360 nan 0.000 0.452 146 A N 0.650 123.415 122.820 -0.091 0.000 1.917 146 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 146 A C 2.439 179.988 177.584 -0.058 0.000 1.182 146 A CA 1.485 53.451 52.037 -0.119 0.000 0.633 146 A CB -0.783 18.085 19.000 -0.221 0.000 0.819 146 A HN 0.149 nan 8.150 nan 0.000 0.448 147 V N -0.562 119.337 119.914 -0.026 0.000 2.237 147 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 147 V C 2.781 178.918 176.094 0.072 0.000 1.046 147 V CA 2.558 64.876 62.300 0.029 0.000 1.007 147 V CB -1.266 30.583 31.823 0.043 0.000 0.638 147 V HN 0.619 nan 8.190 nan 0.000 0.445 148 T N -0.460 114.136 114.554 0.069 0.000 2.699 148 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 148 T C 1.705 176.445 174.700 0.067 0.000 1.036 148 T CA 1.989 64.141 62.100 0.087 0.000 1.147 148 T CB -0.450 68.463 68.868 0.076 0.000 0.862 148 T HN 0.594 nan 8.240 nan 0.000 0.446 149 D N 0.584 121.004 120.400 0.034 0.000 2.178 149 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 149 D C 2.235 178.555 176.300 0.033 0.000 0.980 149 D CA 1.318 55.334 54.000 0.026 0.000 0.842 149 D CB -0.592 40.215 40.800 0.011 0.000 0.948 149 D HN 0.397 nan 8.370 nan 0.000 0.472 150 G N 0.288 109.107 108.800 0.032 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 1.484 176.443 174.900 0.098 0.000 1.188 150 G CA 0.801 45.924 45.100 0.038 0.000 0.783 150 G HN 0.349 nan 8.290 nan 0.000 0.537 151 L N 0.917 122.228 121.223 0.146 0.000 2.043 151 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 151 L C 2.648 179.593 176.870 0.126 0.000 1.075 151 L CA 2.050 57.006 54.840 0.192 0.000 0.752 151 L CB -0.667 41.520 42.059 0.212 0.000 0.891 151 L HN 0.167 nan 8.230 nan 0.000 0.432 152 K N -0.737 119.714 120.400 0.085 0.000 2.002 152 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 152 K C 2.199 178.822 176.600 0.039 0.000 1.048 152 K CA 1.744 58.062 56.287 0.053 0.000 0.930 152 K CB -0.274 32.256 32.500 0.051 0.000 0.714 152 K HN 0.306 nan 8.250 nan 0.000 0.438 153 R N 0.382 120.904 120.500 0.036 0.000 2.159 153 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 153 R C 2.271 178.573 176.300 0.004 0.000 1.131 153 R CA 1.177 57.285 56.100 0.013 0.000 0.982 153 R CB -0.243 30.064 30.300 0.010 0.000 0.868 153 R HN 0.230 nan 8.270 nan 0.000 0.453 154 A N 0.807 123.655 122.820 0.047 0.000 1.872 154 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 154 A C 2.076 179.657 177.584 -0.005 0.000 1.187 154 A CA 0.816 52.883 52.037 0.051 0.000 0.614 154 A CB -0.386 18.709 19.000 0.158 0.000 0.826 154 A HN 0.168 nan 8.150 nan 0.000 0.442 155 L N -0.697 120.582 121.223 0.093 0.000 2.131 155 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 155 L C 2.715 179.620 176.870 0.059 0.000 1.092 155 L CA 1.078 56.027 54.840 0.181 0.000 0.759 155 L CB -0.455 41.691 42.059 0.145 0.000 0.903 155 L HN 0.352 nan 8.230 nan 0.000 0.435 156 R N -0.503 119.976 120.500 -0.035 0.000 2.139 156 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 156 R C 2.374 178.577 176.300 -0.162 0.000 1.145 156 R CA 1.506 57.558 56.100 -0.080 0.000 0.976 156 R CB -0.419 29.833 30.300 -0.080 0.000 0.866 156 R HN 0.300 nan 8.270 nan 0.000 0.449 157 S N 0.315 115.816 115.700 -0.331 0.000 2.442 157 S HA -0.086 4.384 4.470 -0.000 0.000 0.236 157 S C 1.376 175.616 174.600 -0.600 0.000 1.007 157 S CA 1.035 58.864 58.200 -0.618 0.000 0.965 157 S CB -0.174 62.345 63.200 -1.135 0.000 0.773 157 S HN 0.283 nan 8.310 nan 0.000 0.504 158 F N 1.388 121.216 119.950 -0.204 0.000 2.558 158 F HA 0.254 4.781 4.527 -0.000 0.000 0.298 158 F C 1.577 177.353 175.800 -0.041 0.000 1.119 158 F CA 0.346 58.329 58.000 -0.028 0.000 1.451 158 F CB 0.189 39.277 39.000 0.148 0.000 1.091 158 F HN 0.340 nan 8.300 nan 0.000 0.563 159 G N -0.702 108.133 108.800 0.058 0.000 2.368 159 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.302 159 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.302 159 G C -0.223 174.630 174.900 -0.079 0.000 1.329 159 G CA -0.619 44.472 45.100 -0.014 0.000 0.935 159 G HN -0.157 nan 8.290 nan 0.000 0.590 160 N N 0.008 118.639 118.700 -0.116 0.000 2.104 160 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 160 N C 2.620 178.008 175.510 -0.204 0.000 1.024 160 N CA 1.850 54.793 53.050 -0.178 0.000 0.853 160 N CB -0.436 37.937 38.487 -0.190 0.000 1.008 160 N HN 0.905 nan 8.380 nan 0.000 0.424 161 A N 0.651 123.359 122.820 -0.188 0.000 2.131 161 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 161 A C 1.855 179.278 177.584 -0.268 0.000 1.158 161 A CA 0.931 52.826 52.037 -0.238 0.000 0.665 161 A CB -0.398 18.465 19.000 -0.229 0.000 0.795 161 A HN 0.264 nan 8.150 nan 0.000 0.460 162 L N -2.078 119.031 121.223 -0.190 0.000 2.910 162 L HA 0.362 4.702 4.340 -0.000 0.000 0.252 162 L C 1.320 178.109 176.870 -0.136 0.000 1.195 162 L CA 0.458 55.199 54.840 -0.164 0.000 1.003 162 L CB 0.425 42.450 42.059 -0.056 0.000 1.328 162 L HN 0.503 nan 8.230 nan 0.000 0.540 163 G N 0.175 108.876 108.800 -0.166 0.000 2.205 163 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.180 163 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.180 163 G C 0.705 175.522 174.900 -0.140 0.000 1.004 163 G CA 0.226 45.242 45.100 -0.139 0.000 0.670 163 G HN 0.334 nan 8.290 nan 0.000 0.496 164 N N 0.703 119.314 118.700 -0.149 0.000 2.453 164 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 164 N C 2.353 177.754 175.510 -0.182 0.000 1.041 164 N CA 2.294 55.260 53.050 -0.140 0.000 0.900 164 N CB -0.592 37.821 38.487 -0.123 0.000 0.961 164 N HN 0.906 nan 8.380 nan 0.000 0.443 165 C N -1.665 117.452 119.300 -0.305 0.000 2.467 165 C HA 0.237 4.697 4.460 -0.000 0.000 0.279 165 C C 2.385 177.152 174.990 -0.371 0.000 1.347 165 C CA -0.544 58.179 59.018 -0.492 0.000 1.748 165 C CB -1.441 25.686 27.740 -1.022 0.000 1.977 165 C HN 0.338 nan 8.230 nan 0.000 0.501 166 I N 1.594 122.025 120.570 -0.232 0.000 2.462 166 I HA -0.205 3.965 4.170 -0.000 0.000 0.259 166 I C 2.139 178.298 176.117 0.070 0.000 1.156 166 I CA 1.537 62.851 61.300 0.023 0.000 1.417 166 I CB -0.204 37.813 38.000 0.029 0.000 1.088 166 I HN 0.409 nan 8.210 nan 0.000 0.442 167 L N -1.106 120.122 121.223 0.010 0.000 2.298 167 L HA 0.042 4.382 4.340 -0.000 0.000 0.209 167 L C 0.856 177.756 176.870 0.050 0.000 1.084 167 L CA 0.047 54.904 54.840 0.027 0.000 0.816 167 L CB -0.564 41.493 42.059 -0.004 0.000 0.967 167 L HN 0.064 nan 8.230 nan 0.000 0.460 168 D N 1.446 121.874 120.400 0.046 0.000 2.451 168 D HA -0.067 4.573 4.640 -0.000 0.000 0.254 168 D C 0.867 177.248 176.300 0.135 0.000 1.204 168 D CA 0.491 54.539 54.000 0.079 0.000 0.896 168 D CB 1.039 41.883 40.800 0.073 0.000 1.136 168 D HN 0.124 nan 8.370 nan 0.000 0.499 169 K N 2.716 123.165 120.400 0.082 0.000 2.025 169 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 169 K C 1.334 177.971 176.600 0.063 0.000 1.049 169 K CA 0.937 57.263 56.287 0.065 0.000 0.933 169 K CB 0.189 32.712 32.500 0.039 0.000 0.714 169 K HN 0.457 nan 8.250 nan 0.000 0.438 170 D N 0.319 120.759 120.400 0.066 0.000 2.149 170 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 170 D C 1.831 178.176 176.300 0.074 0.000 0.990 170 D CA 1.171 55.204 54.000 0.055 0.000 0.839 170 D CB -0.258 40.573 40.800 0.053 0.000 0.948 170 D HN 0.210 nan 8.370 nan 0.000 0.460 171 Y N 1.811 122.107 120.300 -0.007 0.000 2.145 171 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 171 Y C 2.267 178.163 175.900 -0.007 0.000 1.145 171 Y CA 1.216 59.310 58.100 -0.009 0.000 1.148 171 Y CB -0.552 37.901 38.460 -0.011 0.000 0.981 171 Y HN -0.110 nan 8.280 nan 0.000 0.507 172 L N -0.065 121.111 121.223 -0.079 0.000 1.989 172 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 172 L C 2.701 179.467 176.870 -0.174 0.000 1.071 172 L CA 1.858 56.594 54.840 -0.174 0.000 0.749 172 L CB -0.633 41.420 42.059 -0.012 0.000 0.890 172 L HN 0.154 nan 8.230 nan 0.000 0.431 173 R N -0.361 120.084 120.500 -0.091 0.000 2.103 173 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 173 R C 2.325 178.563 176.300 -0.103 0.000 1.142 173 R CA 1.775 57.831 56.100 -0.074 0.000 0.960 173 R CB -0.566 29.712 30.300 -0.038 0.000 0.858 173 R HN 0.284 nan 8.270 nan 0.000 0.439 174 S N 0.907 116.530 115.700 -0.128 0.000 2.500 174 S HA -0.032 4.438 4.470 -0.000 0.000 0.239 174 S C 1.808 176.299 174.600 -0.182 0.000 0.989 174 S CA 0.711 58.834 58.200 -0.130 0.000 0.951 174 S CB -0.050 63.086 63.200 -0.106 0.000 0.759 174 S HN 0.236 nan 8.310 nan 0.000 0.523 175 L N 1.183 122.247 121.223 -0.265 0.000 2.162 175 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 175 L C 2.077 178.860 176.870 -0.144 0.000 1.086 175 L CA 0.628 55.316 54.840 -0.254 0.000 0.778 175 L CB -0.406 41.442 42.059 -0.351 0.000 0.928 175 L HN 0.251 nan 8.230 nan 0.000 0.446 176 N N 0.721 119.350 118.700 -0.118 0.000 2.142 176 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 176 N C 1.168 176.641 175.510 -0.063 0.000 1.023 176 N CA 1.106 54.111 53.050 -0.076 0.000 0.852 176 N CB -0.174 38.277 38.487 -0.060 0.000 0.998 176 N HN 0.310 nan 8.380 nan 0.000 0.424 177 K N 0.732 121.093 120.400 -0.065 0.000 2.668 177 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 177 K C 0.045 176.616 176.600 -0.049 0.000 1.016 177 K CA 0.216 56.473 56.287 -0.050 0.000 1.131 177 K CB -0.008 32.464 32.500 -0.046 0.000 0.891 177 K HN 0.144 nan 8.250 nan 0.000 0.499 178 L N 0.605 121.795 121.223 -0.056 0.000 2.354 178 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 178 L C -2.362 174.482 176.870 -0.042 0.000 1.008 178 L CA -2.638 52.172 54.840 -0.049 0.000 0.819 178 L CB 1.854 43.876 42.059 -0.060 0.000 1.339 178 L HN -0.192 nan 8.230 nan 0.000 0.420 179 P HA 0.016 nan 4.420 nan 0.000 0.258 179 P C -0.594 176.686 177.300 -0.034 0.000 1.214 179 P CA -0.291 62.791 63.100 -0.031 0.000 0.872 179 P CB 0.038 31.722 31.700 -0.026 0.000 0.890 180 R N 4.262 124.742 120.500 -0.034 0.000 2.808 180 R HA -0.034 4.306 4.340 -0.000 0.000 0.248 180 R C 0.706 176.986 176.300 -0.033 0.000 1.539 180 R CA 0.300 56.379 56.100 -0.036 0.000 1.071 180 R CB -0.680 29.601 30.300 -0.032 0.000 1.172 180 R HN 0.581 nan 8.270 nan 0.000 0.579 181 Q N 0.680 120.458 119.800 -0.036 0.000 2.540 181 Q HA 0.060 4.400 4.340 -0.000 0.000 0.256 181 Q C -0.345 175.634 176.000 -0.035 0.000 1.084 181 Q CA -0.324 55.459 55.803 -0.035 0.000 0.956 181 Q CB 0.565 29.279 28.738 -0.040 0.000 1.303 181 Q HN 0.223 nan 8.270 nan 0.000 0.509 182 L N 1.430 122.635 121.223 -0.031 0.000 2.334 182 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 182 L C -2.284 174.568 176.870 -0.031 0.000 1.036 182 L CA -2.118 52.706 54.840 -0.028 0.000 0.807 182 L CB 0.679 42.726 42.059 -0.021 0.000 1.231 182 L HN 0.634 nan 8.230 nan 0.000 0.438 183 P HA -0.060 nan 4.420 nan 0.000 0.264 183 P C -1.059 176.224 177.300 -0.029 0.000 1.156 183 P CA 0.161 63.244 63.100 -0.028 0.000 0.756 183 P CB 0.037 31.726 31.700 -0.017 0.000 0.764 184 L N 2.380 123.581 121.223 -0.036 0.000 2.380 184 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 184 L C 1.031 177.887 176.870 -0.023 0.000 1.138 184 L CA 0.143 54.962 54.840 -0.035 0.000 0.832 184 L CB -0.400 41.630 42.059 -0.049 0.000 1.124 184 L HN 0.518 nan 8.230 nan 0.000 0.454 185 E N 1.956 122.145 120.200 -0.019 0.000 2.316 185 E HA 0.256 4.606 4.350 -0.000 0.000 0.275 185 E C -1.109 175.484 176.600 -0.011 0.000 1.029 185 E CA -0.519 55.873 56.400 -0.013 0.000 0.871 185 E CB 1.198 30.890 29.700 -0.012 0.000 1.022 185 E HN 0.371 nan 8.360 nan 0.000 0.418 186 V N 4.998 124.907 119.914 -0.008 0.000 2.348 186 V HA 0.036 4.156 4.120 -0.000 0.000 0.270 186 V C -0.125 175.967 176.094 -0.003 0.000 1.037 186 V CA -0.549 61.748 62.300 -0.004 0.000 0.872 186 V CB 1.015 32.838 31.823 -0.001 0.000 1.002 186 V HN 0.701 nan 8.190 nan 0.000 0.464 187 D N 4.937 125.335 120.400 -0.003 0.000 2.359 187 D HA 0.182 4.822 4.640 -0.000 0.000 0.250 187 D C 0.670 176.971 176.300 0.000 0.000 1.264 187 D CA -0.007 53.992 54.000 -0.002 0.000 0.911 187 D CB 0.654 41.453 40.800 -0.002 0.000 1.056 187 D HN 0.499 nan 8.370 nan 0.000 0.499 188 L N 3.470 124.693 121.223 -0.000 0.000 2.688 188 L HA 0.108 4.448 4.340 -0.000 0.000 0.234 188 L C 2.049 178.920 176.870 0.001 0.000 1.192 188 L CA -0.019 54.821 54.840 0.001 0.000 0.984 188 L CB -0.673 41.386 42.059 -0.000 0.000 1.232 188 L HN 0.493 nan 8.230 nan 0.000 0.465 189 T N -2.737 111.817 114.554 0.001 0.000 2.701 189 T HA -0.170 4.180 4.350 -0.000 0.000 0.263 189 T C 1.506 176.207 174.700 0.001 0.000 1.040 189 T CA 0.829 62.929 62.100 0.001 0.000 1.147 189 T CB -0.138 68.730 68.868 0.000 0.000 0.865 189 T HN 0.252 nan 8.240 nan 0.000 0.426 190 K N 1.990 122.392 120.400 0.003 0.000 2.520 190 K HA 0.552 4.872 4.320 -0.000 0.000 0.205 190 K C 0.456 177.059 176.600 0.004 0.000 1.035 190 K CA -0.349 55.941 56.287 0.004 0.000 1.188 190 K CB 0.076 32.579 32.500 0.005 0.000 0.894 190 K HN 0.497 nan 8.250 nan 0.000 0.497 191 A N 1.838 124.660 122.820 0.003 0.000 2.407 191 A HA 0.068 4.388 4.320 -0.000 0.000 0.248 191 A C 0.006 177.591 177.584 0.003 0.000 1.082 191 A CA -0.283 51.756 52.037 0.004 0.000 0.785 191 A CB 0.248 19.250 19.000 0.003 0.000 1.020 191 A HN 0.280 nan 8.150 nan 0.000 0.489 192 K N 1.187 121.589 120.400 0.003 0.000 2.436 192 K HA 0.090 4.410 4.320 -0.000 0.000 0.282 192 K C 0.510 177.109 176.600 -0.001 0.000 1.044 192 K CA 0.191 56.478 56.287 0.001 0.000 1.028 192 K CB 0.228 32.728 32.500 -0.000 0.000 0.919 192 K HN 0.740 nan 8.250 nan 0.000 0.474 193 R N 2.283 122.782 120.500 -0.001 0.000 2.373 193 R HA 0.015 4.355 4.340 -0.000 0.000 0.221 193 R C -0.276 176.022 176.300 -0.003 0.000 0.893 193 R CA 0.056 56.154 56.100 -0.002 0.000 1.049 193 R CB 0.677 30.976 30.300 -0.002 0.000 1.119 193 R HN 0.668 nan 8.270 nan 0.000 0.535 194 Q N -1.381 118.417 119.800 -0.004 0.000 2.565 194 Q HA 0.286 4.626 4.340 -0.000 0.000 0.294 194 Q C -0.561 175.436 176.000 -0.006 0.000 1.005 194 Q CA -0.800 55.000 55.803 -0.005 0.000 0.771 194 Q CB 0.598 29.333 28.738 -0.005 0.000 1.486 194 Q HN -0.322 nan 8.270 nan 0.000 0.422 195 D N -0.035 120.360 120.400 -0.007 0.000 2.077 195 D HA -0.067 4.573 4.640 -0.000 0.000 0.193 195 D C 0.623 176.917 176.300 -0.010 0.000 0.989 195 D CA 0.826 54.821 54.000 -0.009 0.000 0.831 195 D CB -0.070 40.724 40.800 -0.009 0.000 0.979 195 D HN 0.426 nan 8.370 nan 0.000 0.449 196 L N 1.436 122.653 121.223 -0.010 0.000 2.554 196 L HA -0.088 4.252 4.340 -0.000 0.000 0.293 196 L C 0.044 176.909 176.870 -0.009 0.000 1.252 196 L CA 0.673 55.507 54.840 -0.010 0.000 0.862 196 L CB 0.283 42.336 42.059 -0.010 0.000 1.113 196 L HN -0.030 nan 8.230 nan 0.000 0.510 197 E N 5.399 125.594 120.200 -0.008 0.000 2.731 197 E HA 0.223 4.573 4.350 -0.000 0.000 0.248 197 E C -2.059 174.540 176.600 -0.001 0.000 1.084 197 E CA -1.366 55.031 56.400 -0.006 0.000 0.776 197 E CB 1.196 30.889 29.700 -0.011 0.000 1.404 197 E HN 0.471 nan 8.360 nan 0.000 0.395 198 P HA -0.197 nan 4.420 nan 0.000 0.215 198 P C 1.697 179.005 177.300 0.012 0.000 1.157 198 P CA 1.243 64.345 63.100 0.003 0.000 0.874 198 P CB 0.427 32.127 31.700 0.001 0.000 0.790 199 S N -1.081 114.627 115.700 0.013 0.000 2.359 199 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 199 S C 1.866 176.482 174.600 0.027 0.000 1.035 199 S CA 1.736 59.949 58.200 0.021 0.000 1.018 199 S CB -1.080 62.131 63.200 0.018 0.000 0.876 199 S HN -0.149 nan 8.310 nan 0.000 0.448 200 V N 1.665 121.591 119.914 0.020 0.000 2.244 200 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 200 V C 2.581 178.697 176.094 0.036 0.000 1.042 200 V CA 2.179 64.493 62.300 0.022 0.000 1.006 200 V CB -1.098 30.726 31.823 0.001 0.000 0.641 200 V HN 0.550 nan 8.190 nan 0.000 0.446 201 E N 0.577 120.793 120.200 0.028 0.000 2.208 201 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 201 E C 2.069 178.712 176.600 0.071 0.000 1.014 201 E CA 2.232 58.654 56.400 0.038 0.000 0.819 201 E CB -0.257 29.451 29.700 0.012 0.000 0.735 201 E HN 0.713 nan 8.360 nan 0.000 0.469 202 E N -0.784 119.456 120.200 0.066 0.000 2.008 202 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 202 E C 2.056 178.726 176.600 0.117 0.000 0.986 202 E CA 0.919 57.377 56.400 0.096 0.000 0.807 202 E CB -0.374 29.365 29.700 0.065 0.000 0.766 202 E HN 0.309 nan 8.360 nan 0.000 0.450 203 A N 1.793 124.660 122.820 0.079 0.000 1.948 203 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 203 A C 2.225 179.850 177.584 0.068 0.000 1.177 203 A CA 1.948 54.026 52.037 0.067 0.000 0.636 203 A CB -0.729 18.306 19.000 0.058 0.000 0.815 203 A HN 0.296 nan 8.150 nan 0.000 0.449 204 R N -2.179 118.370 120.500 0.082 0.000 2.066 204 R HA -0.184 4.156 4.340 -0.000 0.000 0.232 204 R C 2.112 178.468 176.300 0.094 0.000 1.131 204 R CA 1.853 58.001 56.100 0.079 0.000 0.955 204 R CB -0.559 29.788 30.300 0.079 0.000 0.851 204 R HN 0.556 nan 8.270 nan 0.000 0.432 205 Y N 2.038 122.346 120.300 0.013 0.000 2.207 205 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 205 Y C 1.394 177.301 175.900 0.012 0.000 1.156 205 Y CA 1.842 59.948 58.100 0.010 0.000 1.182 205 Y CB -0.230 38.235 38.460 0.008 0.000 0.979 205 Y HN 0.191 nan 8.280 nan 0.000 0.521 206 N N -0.767 117.898 118.700 -0.059 0.000 2.521 206 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 206 N C 1.444 176.888 175.510 -0.108 0.000 1.146 206 N CA 0.969 53.943 53.050 -0.127 0.000 0.893 206 N CB 0.010 38.490 38.487 -0.010 0.000 0.975 206 N HN 0.241 nan 8.380 nan 0.000 0.451 207 S N -0.465 115.186 115.700 -0.081 0.000 2.556 207 S HA 0.169 4.639 4.470 -0.000 0.000 0.216 207 S C 0.641 175.198 174.600 -0.072 0.000 0.970 207 S CA -0.518 57.653 58.200 -0.049 0.000 0.912 207 S CB -0.034 63.164 63.200 -0.003 0.000 0.790 207 S HN 0.201 nan 8.310 nan 0.000 0.504 208 C N 0.000 119.215 119.300 -0.142 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.939 59.018 -0.131 0.000 1.963 208 C CB 0.000 27.655 27.740 -0.141 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568