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_K 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 0.000 174.983 174.990 -0.012 0.000 1.270 25 C CA 0.000 59.020 59.018 0.003 0.000 1.963 25 C CB 0.000 27.761 27.740 0.034 0.000 2.134 26 F N 2.176 122.084 119.950 -0.070 0.000 2.445 26 F HA 0.529 5.056 4.527 -0.000 0.000 0.359 26 F C 1.441 177.203 175.800 -0.063 0.000 1.101 26 F CA 2.242 60.194 58.000 -0.079 0.000 1.177 26 F CB 0.844 39.796 39.000 -0.079 0.000 1.110 26 F HN 1.701 nan 8.300 nan 0.000 0.522 27 G N 3.711 112.194 108.800 -0.528 0.000 2.217 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 27 G C 0.950 175.751 174.900 -0.165 0.000 0.990 27 G CA 0.407 45.355 45.100 -0.253 0.000 0.627 27 G HN 0.533 nan 8.290 nan 0.000 0.522 28 Q N -0.195 119.508 119.800 -0.162 0.000 2.252 28 Q HA 0.206 4.546 4.340 -0.000 0.000 0.195 28 Q C 1.871 177.782 176.000 -0.148 0.000 0.974 28 Q CA 0.904 56.639 55.803 -0.113 0.000 0.846 28 Q CB -0.596 28.100 28.738 -0.070 0.000 0.943 28 Q HN 0.594 nan 8.270 nan 0.000 0.516 29 C N 3.100 122.288 119.300 -0.187 0.000 2.430 29 C HA -0.075 4.385 4.460 -0.000 0.000 0.393 29 C C 0.665 175.508 174.990 -0.245 0.000 1.414 29 C CA 0.438 59.329 59.018 -0.211 0.000 1.606 29 C CB -0.793 26.789 27.740 -0.263 0.000 2.562 29 C HN 0.337 nan 8.230 nan 0.000 0.593 30 Q N 0.984 120.672 119.800 -0.187 0.000 2.337 30 Q HA 0.382 4.722 4.340 -0.000 0.000 0.266 30 Q C -1.061 174.865 176.000 -0.124 0.000 1.023 30 Q CA -0.529 55.192 55.803 -0.136 0.000 0.829 30 Q CB 1.578 30.283 28.738 -0.056 0.000 1.306 30 Q HN 0.693 nan 8.270 nan 0.000 0.449 31 Y N 1.197 121.491 120.300 -0.010 0.000 2.597 31 Y HA -0.026 4.524 4.550 -0.000 0.000 0.336 31 Y C 1.281 177.205 175.900 0.040 0.000 1.216 31 Y CA 0.380 58.501 58.100 0.035 0.000 1.463 31 Y CB 0.635 39.154 38.460 0.098 0.000 1.303 31 Y HN 0.507 nan 8.280 nan 0.000 0.576 32 T N -0.766 113.920 114.554 0.221 0.000 2.899 32 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 32 T C 1.218 176.030 174.700 0.186 0.000 1.004 32 T CA -0.450 61.735 62.100 0.143 0.000 1.043 32 T CB 1.556 70.483 68.868 0.099 0.000 1.013 32 T HN 0.780 nan 8.240 nan 0.000 0.518 33 A N 1.422 124.324 122.820 0.136 0.000 1.917 33 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 33 A C 2.127 179.810 177.584 0.165 0.000 1.182 33 A CA 2.141 54.275 52.037 0.162 0.000 0.633 33 A CB -1.129 17.932 19.000 0.101 0.000 0.819 33 A HN 0.967 nan 8.150 nan 0.000 0.448 34 E N -0.438 119.828 120.200 0.110 0.000 2.023 34 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 34 E C 2.043 178.682 176.600 0.066 0.000 1.003 34 E CA 1.544 57.989 56.400 0.074 0.000 0.809 34 E CB -0.276 29.458 29.700 0.057 0.000 0.755 34 E HN 0.807 nan 8.360 nan 0.000 0.449 35 E N -0.443 119.823 120.200 0.110 0.000 2.051 35 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 35 E C 2.029 178.642 176.600 0.023 0.000 0.991 35 E CA 0.971 57.436 56.400 0.109 0.000 0.799 35 E CB -0.200 29.649 29.700 0.247 0.000 0.748 35 E HN 0.343 nan 8.360 nan 0.000 0.449 36 Y N 1.597 121.896 120.300 -0.002 0.000 2.081 36 Y HA -0.337 4.213 4.550 -0.000 0.000 0.280 36 Y C 2.331 178.173 175.900 -0.097 0.000 1.163 36 Y CA 2.501 60.530 58.100 -0.118 0.000 1.135 36 Y CB -0.663 37.773 38.460 -0.040 0.000 0.970 36 Y HN 0.085 nan 8.280 nan 0.000 0.498 37 Q N -0.056 119.517 119.800 -0.379 0.000 2.061 37 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 37 Q C 2.424 178.223 176.000 -0.335 0.000 0.984 37 Q CA 1.815 57.373 55.803 -0.409 0.000 0.846 37 Q CB -0.450 28.239 28.738 -0.081 0.000 0.902 37 Q HN 0.651 nan 8.270 nan 0.000 0.421 38 A N 0.673 123.370 122.820 -0.205 0.000 1.865 38 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 38 A C 1.987 179.442 177.584 -0.216 0.000 1.191 38 A CA 1.518 53.458 52.037 -0.162 0.000 0.623 38 A CB -0.755 18.188 19.000 -0.095 0.000 0.826 38 A HN 0.472 nan 8.150 nan 0.000 0.444 39 I N -0.818 119.595 120.570 -0.261 0.000 2.226 39 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 39 I C 2.746 178.680 176.117 -0.306 0.000 1.100 39 I CA 1.762 62.891 61.300 -0.286 0.000 1.374 39 I CB -0.276 37.546 38.000 -0.297 0.000 1.057 39 I HN 0.443 nan 8.210 nan 0.000 0.413 40 Q N 1.491 121.026 119.800 -0.443 0.000 2.181 40 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 40 Q C 1.915 177.766 176.000 -0.248 0.000 0.980 40 Q CA 1.765 57.326 55.803 -0.404 0.000 0.862 40 Q CB -0.007 28.286 28.738 -0.743 0.000 0.905 40 Q HN 0.388 nan 8.270 nan 0.000 0.429 41 K N -0.838 119.423 120.400 -0.233 0.000 2.044 41 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 41 K C 2.132 178.650 176.600 -0.138 0.000 1.045 41 K CA 0.748 56.943 56.287 -0.154 0.000 0.951 41 K CB -0.268 32.153 32.500 -0.131 0.000 0.738 41 K HN 0.215 nan 8.250 nan 0.000 0.443 42 A N 1.884 124.610 122.820 -0.155 0.000 1.917 42 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 42 A C 2.113 179.602 177.584 -0.159 0.000 1.182 42 A CA 1.438 53.384 52.037 -0.152 0.000 0.633 42 A CB -0.870 18.025 19.000 -0.174 0.000 0.819 42 A HN 0.193 nan 8.150 nan 0.000 0.448 43 L N -1.254 119.868 121.223 -0.168 0.000 2.265 43 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 43 L C 2.761 179.564 176.870 -0.111 0.000 1.117 43 L CA 0.998 55.753 54.840 -0.140 0.000 0.782 43 L CB -0.374 41.632 42.059 -0.089 0.000 0.914 43 L HN 0.390 nan 8.230 nan 0.000 0.441 44 R N -0.386 120.053 120.500 -0.103 0.000 2.115 44 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 44 R C 0.729 176.973 176.300 -0.093 0.000 1.100 44 R CA 0.243 56.291 56.100 -0.087 0.000 0.980 44 R CB -0.112 30.145 30.300 -0.072 0.000 0.875 44 R HN 0.465 nan 8.270 nan 0.000 0.445 45 Q N 0.850 120.592 119.800 -0.097 0.000 2.394 45 Q HA -0.063 4.277 4.340 -0.000 0.000 0.303 45 Q C -0.160 175.775 176.000 -0.107 0.000 1.117 45 Q CA 0.831 56.582 55.803 -0.086 0.000 0.966 45 Q CB 0.427 29.112 28.738 -0.088 0.000 1.275 45 Q HN 0.108 nan 8.270 nan 0.000 0.429 46 R N 1.031 121.488 120.500 -0.072 0.000 2.668 46 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 46 R C -0.633 175.651 176.300 -0.027 0.000 0.976 46 R CA -0.987 55.053 56.100 -0.100 0.000 0.978 46 R CB 0.827 31.121 30.300 -0.009 0.000 1.133 46 R HN 0.394 nan 8.270 nan 0.000 0.484 47 L N 1.464 122.660 121.223 -0.045 0.000 2.397 47 L HA 0.237 4.577 4.340 -0.000 0.000 0.271 47 L C 1.257 178.294 176.870 0.280 0.000 1.148 47 L CA 0.417 55.300 54.840 0.071 0.000 0.825 47 L CB 0.634 42.680 42.059 -0.021 0.000 1.117 47 L HN 0.751 nan 8.230 nan 0.000 0.456 48 G N 2.729 111.721 108.800 0.320 0.000 2.616 48 G HA2 0.365 4.325 3.960 -0.000 0.000 0.268 48 G HA3 0.365 4.325 3.960 -0.000 0.000 0.268 48 G C -1.904 173.096 174.900 0.167 0.000 1.213 48 G CA -0.876 44.347 45.100 0.205 0.000 0.926 48 G HN 0.539 nan 8.290 nan 0.000 0.523 49 P HA -0.005 nan 4.420 nan 0.000 0.228 49 P C 1.044 178.318 177.300 -0.044 0.000 1.151 49 P CA 0.812 63.910 63.100 -0.004 0.000 0.770 49 P CB 0.258 31.934 31.700 -0.040 0.000 0.786 50 E N -2.248 117.892 120.200 -0.100 0.000 2.418 50 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 50 E C 0.922 177.298 176.600 -0.374 0.000 1.026 50 E CA 0.978 57.224 56.400 -0.257 0.000 0.862 50 E CB -0.642 28.833 29.700 -0.375 0.000 0.799 50 E HN 0.488 nan 8.360 nan 0.000 0.518 51 Y N -0.402 119.873 120.300 -0.042 0.000 2.524 51 Y HA 0.142 4.692 4.550 0.000 0.000 0.270 51 Y C 0.642 176.486 175.900 -0.095 0.000 1.094 51 Y CA -0.528 57.534 58.100 -0.064 0.000 1.276 51 Y CB 0.655 39.087 38.460 -0.046 0.000 1.130 51 Y HN -0.063 nan 8.280 nan 0.000 0.536 52 I N 0.073 120.672 120.570 0.049 0.000 2.662 52 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 52 I C 0.427 176.430 176.117 -0.191 0.000 1.046 52 I CA 0.006 61.270 61.300 -0.060 0.000 1.361 52 I CB 0.987 38.980 38.000 -0.013 0.000 1.429 52 I HN -0.057 nan 8.210 nan 0.000 0.558 53 S N 2.438 117.901 115.700 -0.395 0.000 2.806 53 S HA 0.819 5.289 4.470 -0.000 0.000 0.306 53 S C -0.634 173.707 174.600 -0.432 0.000 1.167 53 S CA -0.646 57.257 58.200 -0.495 0.000 0.847 53 S CB 2.259 64.944 63.200 -0.858 0.000 1.216 53 S HN 0.809 nan 8.310 nan 0.000 0.532 54 S N -0.017 115.565 115.700 -0.196 0.000 2.547 54 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 54 S C -1.417 173.330 174.600 0.244 0.000 1.150 54 S CA -1.038 57.204 58.200 0.070 0.000 0.850 54 S CB 1.710 64.925 63.200 0.024 0.000 1.118 54 S HN 0.656 nan 8.310 nan 0.000 0.461 55 R N -0.022 120.628 120.500 0.250 0.000 2.867 55 R HA 0.626 4.966 4.340 -0.000 0.000 0.268 55 R C -1.352 175.009 176.300 0.100 0.000 1.014 55 R CA -0.966 55.236 56.100 0.171 0.000 0.946 55 R CB 1.485 31.866 30.300 0.136 0.000 1.208 55 R HN 0.593 nan 8.270 nan 0.000 0.477 56 M N 2.173 121.813 119.600 0.067 0.000 2.111 56 M HA 0.394 4.874 4.480 -0.000 0.000 0.351 56 M C -0.781 175.543 176.300 0.040 0.000 1.214 56 M CA -0.848 54.481 55.300 0.048 0.000 1.120 56 M CB 1.052 33.674 32.600 0.038 0.000 1.443 56 M HN 0.725 nan 8.290 nan 0.000 0.429 57 A N 3.885 126.729 122.820 0.040 0.000 2.567 57 A HA 0.405 4.725 4.320 -0.000 0.000 0.240 57 A C 0.934 178.535 177.584 0.028 0.000 1.053 57 A CA 0.284 52.340 52.037 0.033 0.000 0.755 57 A CB -0.554 18.466 19.000 0.032 0.000 0.978 57 A HN 1.058 nan 8.150 nan 0.000 0.507 58 G N 1.550 110.366 108.800 0.028 0.000 2.298 58 G HA2 0.476 4.436 3.960 -0.000 0.000 0.284 58 G HA3 0.476 4.436 3.960 -0.000 0.000 0.284 58 G C 1.338 176.253 174.900 0.026 0.000 1.013 58 G CA 0.516 45.633 45.100 0.028 0.000 1.365 58 G HN 2.343 nan 8.290 nan 0.000 0.415 59 G N 1.679 110.493 108.800 0.023 0.000 2.417 59 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.233 59 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.233 59 G C 1.168 176.079 174.900 0.019 0.000 1.103 59 G CA 0.530 45.642 45.100 0.020 0.000 0.647 59 G HN 1.569 nan 8.290 nan 0.000 0.512 60 G N -0.175 108.637 108.800 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 0.451 175.364 174.900 0.022 0.000 1.388 60 G CA 0.814 45.926 45.100 0.021 0.000 1.050 60 G HN 0.650 nan 8.290 nan 0.000 0.520 61 Q N -0.894 118.919 119.800 0.023 0.000 2.500 61 Q HA 0.362 4.702 4.340 -0.000 0.000 0.173 61 Q C 0.442 176.460 176.000 0.031 0.000 1.079 61 Q CA -0.444 55.373 55.803 0.023 0.000 0.960 61 Q CB 0.219 28.968 28.738 0.019 0.000 2.832 61 Q HN 0.521 nan 8.270 nan 0.000 0.476 62 K N 0.685 121.103 120.400 0.030 0.000 2.297 62 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 62 K C -1.395 175.237 176.600 0.053 0.000 1.053 62 K CA -0.184 56.127 56.287 0.040 0.000 0.940 62 K CB 0.388 32.905 32.500 0.027 0.000 1.019 62 K HN 0.268 nan 8.250 nan 0.000 0.475 63 V N 5.399 125.361 119.914 0.081 0.000 2.370 63 V HA 0.208 4.328 4.120 -0.000 0.000 0.283 63 V C -0.140 176.052 176.094 0.164 0.000 1.023 63 V CA -0.955 61.410 62.300 0.108 0.000 0.857 63 V CB 1.125 33.013 31.823 0.108 0.000 0.985 63 V HN 0.902 nan 8.190 nan 0.000 0.443 64 C N 5.871 125.246 119.300 0.126 0.000 2.405 64 C HA 0.818 5.278 4.460 -0.000 0.000 0.365 64 C C -0.169 174.932 174.990 0.184 0.000 1.233 64 C CA -0.575 58.498 59.018 0.091 0.000 2.230 64 C CB -0.293 27.475 27.740 0.045 0.000 2.443 64 C HN 0.939 nan 8.230 nan 0.000 0.556 65 Y N -0.480 119.849 120.300 0.049 0.000 2.713 65 Y HA 0.783 5.333 4.550 -0.000 0.000 0.335 65 Y C -1.403 174.524 175.900 0.045 0.000 1.222 65 Y CA -1.659 56.466 58.100 0.042 0.000 1.061 65 Y CB 0.499 38.979 38.460 0.034 0.000 1.314 65 Y HN 0.489 nan 8.280 nan 0.000 0.453 66 I N 2.309 122.982 120.570 0.172 0.000 2.378 66 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 66 I C -0.459 175.787 176.117 0.215 0.000 0.992 66 I CA -0.855 60.483 61.300 0.063 0.000 1.154 66 I CB 1.704 39.729 38.000 0.042 0.000 1.315 66 I HN 0.617 nan 8.210 nan 0.000 0.448 67 E N 3.619 123.896 120.200 0.128 0.000 2.415 67 E HA 0.027 4.377 4.350 -0.000 0.000 0.262 67 E C 1.120 177.746 176.600 0.044 0.000 1.038 67 E CA 0.252 56.770 56.400 0.197 0.000 0.921 67 E CB 0.980 30.764 29.700 0.141 0.000 0.950 67 E HN 0.853 nan 8.360 nan 0.000 0.438 68 G N 3.150 112.026 108.800 0.126 0.000 2.586 68 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.218 68 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.218 68 G C 1.256 176.195 174.900 0.064 0.000 1.216 68 G CA 1.479 46.639 45.100 0.099 0.000 0.786 68 G HN 0.877 nan 8.290 nan 0.000 0.583 69 H N 0.700 119.825 119.070 0.093 0.000 2.431 69 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 69 H C 2.358 177.741 175.328 0.092 0.000 1.115 69 H CA 1.440 57.542 56.048 0.090 0.000 1.277 69 H CB -0.413 29.398 29.762 0.081 0.000 1.372 69 H HN 0.257 nan 8.280 nan 0.000 0.516 70 R N 0.778 121.002 120.500 -0.460 0.000 2.070 70 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 70 R C 2.810 179.071 176.300 -0.065 0.000 1.138 70 R CA 1.310 57.291 56.100 -0.199 0.000 0.936 70 R CB -0.873 29.345 30.300 -0.138 0.000 0.839 70 R HN 0.305 nan 8.270 nan 0.000 0.429 71 V N 1.780 121.645 119.914 -0.082 0.000 2.469 71 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 71 V C 2.451 178.463 176.094 -0.136 0.000 1.064 71 V CA 1.549 63.783 62.300 -0.110 0.000 1.066 71 V CB -0.524 31.252 31.823 -0.079 0.000 0.667 71 V HN 0.237 nan 8.190 nan 0.000 0.461 72 I N 0.276 120.821 120.570 -0.042 0.000 2.163 72 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 72 I C 2.463 178.592 176.117 0.020 0.000 1.081 72 I CA 1.555 62.869 61.300 0.024 0.000 1.353 72 I CB -0.507 37.599 38.000 0.177 0.000 1.054 72 I HN 0.352 nan 8.210 nan 0.000 0.407 73 N N 0.899 119.634 118.700 0.058 0.000 2.166 73 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 73 N C 1.991 177.491 175.510 -0.017 0.000 1.019 73 N CA 1.187 54.278 53.050 0.068 0.000 0.856 73 N CB -0.348 38.202 38.487 0.103 0.000 0.993 73 N HN 0.323 nan 8.380 nan 0.000 0.426 74 L N 0.883 122.052 121.223 -0.089 0.000 1.989 74 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 74 L C 2.454 179.157 176.870 -0.278 0.000 1.071 74 L CA 1.430 56.156 54.840 -0.190 0.000 0.749 74 L CB -0.507 41.389 42.059 -0.272 0.000 0.890 74 L HN 0.136 nan 8.230 nan 0.000 0.431 75 A N -0.122 122.478 122.820 -0.367 0.000 1.902 75 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 75 A C 1.991 179.373 177.584 -0.338 0.000 1.181 75 A CA 1.858 53.549 52.037 -0.575 0.000 0.623 75 A CB -0.611 17.624 19.000 -1.275 0.000 0.818 75 A HN 0.473 nan 8.150 nan 0.000 0.443 76 N N -0.181 118.497 118.700 -0.037 0.000 2.289 76 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 76 N C 1.470 177.066 175.510 0.143 0.000 1.016 76 N CA 1.211 54.432 53.050 0.284 0.000 0.872 76 N CB -0.161 38.532 38.487 0.343 0.000 0.973 76 N HN 0.477 nan 8.380 nan 0.000 0.433 77 E N 0.335 120.530 120.200 -0.008 0.000 2.060 77 E HA 0.068 4.418 4.350 -0.000 0.000 0.189 77 E C 1.992 178.501 176.600 -0.153 0.000 0.974 77 E CA 0.318 56.693 56.400 -0.041 0.000 0.808 77 E CB -0.174 29.493 29.700 -0.054 0.000 0.768 77 E HN 0.214 nan 8.360 nan 0.000 0.453 78 M N -0.414 118.962 119.600 -0.372 0.000 2.149 78 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 78 M C 1.513 177.405 176.300 -0.681 0.000 1.064 78 M CA 1.460 56.345 55.300 -0.691 0.000 1.102 78 M CB -0.542 31.309 32.600 -1.249 0.000 1.369 78 M HN 0.067 nan 8.290 nan 0.000 0.408 79 F N -1.079 118.868 119.950 -0.006 0.000 2.789 79 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 79 F C 1.173 177.067 175.800 0.158 0.000 1.079 79 F CA 0.105 58.170 58.000 0.107 0.000 1.205 79 F CB 0.145 39.246 39.000 0.170 0.000 1.046 79 F HN 0.223 nan 8.300 nan 0.000 0.586 80 G N 0.709 109.696 108.800 0.311 0.000 2.712 80 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.686 80 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.686 80 G C 0.116 175.193 174.900 0.295 0.000 1.181 80 G CA -0.401 44.840 45.100 0.235 0.000 0.762 80 G HN 0.426 nan 8.290 nan 0.000 0.641 81 Y N 0.333 120.795 120.300 0.270 0.000 2.283 81 Y HA -0.182 4.368 4.550 -0.000 0.000 0.285 81 Y C 1.823 177.808 175.900 0.141 0.000 1.176 81 Y CA 1.957 60.201 58.100 0.239 0.000 1.229 81 Y CB -0.088 38.457 38.460 0.142 0.000 0.975 81 Y HN 0.697 nan 8.280 nan 0.000 0.537 82 N N 0.080 118.428 118.700 -0.587 0.000 2.282 82 N HA 0.205 4.945 4.740 -0.000 0.000 0.240 82 N C 1.064 176.580 175.510 0.010 0.000 1.182 82 N CA 0.416 53.245 53.050 -0.368 0.000 0.874 82 N CB 0.192 38.305 38.487 -0.622 0.000 1.126 82 N HN 0.459 nan 8.380 nan 0.000 0.516 83 G N -0.415 108.490 108.800 0.175 0.000 2.921 83 G HA2 0.114 4.074 3.960 -0.000 0.000 0.213 83 G HA3 0.114 4.074 3.960 -0.000 0.000 0.213 83 G C 0.061 175.194 174.900 0.388 0.000 1.143 83 G CA -0.280 44.994 45.100 0.289 0.000 0.764 83 G HN 0.410 nan 8.290 nan 0.000 0.542 84 W N -0.918 120.515 121.300 0.222 0.000 3.031 84 W HA 0.812 5.472 4.660 -0.000 0.000 0.337 84 W C -1.172 175.455 176.519 0.179 0.000 1.187 84 W CA -1.820 55.599 57.345 0.123 0.000 1.166 84 W CB 1.128 30.526 29.460 -0.103 0.000 1.437 84 W HN 0.212 nan 8.180 nan 0.000 0.551 85 A N 2.186 124.997 122.820 -0.015 0.000 2.606 85 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 85 A C -1.914 175.703 177.584 0.055 0.000 1.082 85 A CA -0.750 51.088 52.037 -0.332 0.000 0.685 85 A CB 1.694 20.380 19.000 -0.524 0.000 1.284 85 A HN 1.171 nan 8.150 nan 0.000 0.408 86 H N -1.042 117.927 119.070 -0.168 0.000 2.961 86 H HA 0.871 5.427 4.556 -0.000 0.000 0.371 86 H C -0.619 174.701 175.328 -0.013 0.000 1.190 86 H CA -0.169 55.899 56.048 0.033 0.000 1.138 86 H CB 1.967 31.834 29.762 0.174 0.000 1.816 86 H HN 0.979 nan 8.280 nan 0.000 0.551 87 S N 1.999 117.675 115.700 -0.039 0.000 2.595 87 S HA 0.501 4.971 4.470 -0.000 0.000 0.281 87 S C -0.846 173.756 174.600 0.004 0.000 1.117 87 S CA -1.088 57.041 58.200 -0.119 0.000 0.873 87 S CB 1.250 64.404 63.200 -0.077 0.000 1.108 87 S HN 0.656 nan 8.310 nan 0.000 0.477 88 I N 2.741 123.302 120.570 -0.014 0.000 2.281 88 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 88 I C 1.121 177.271 176.117 0.055 0.000 1.085 88 I CA -0.409 60.922 61.300 0.052 0.000 1.257 88 I CB 0.867 38.885 38.000 0.031 0.000 1.430 88 I HN 0.805 nan 8.210 nan 0.000 0.489 89 T N 4.280 118.893 114.554 0.099 0.000 2.777 89 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 89 T C 0.627 175.359 174.700 0.054 0.000 1.040 89 T CA 1.310 63.449 62.100 0.065 0.000 1.141 89 T CB -0.060 68.854 68.868 0.078 0.000 0.868 89 T HN 0.668 nan 8.240 nan 0.000 0.444 90 Q N -0.335 119.546 119.800 0.135 0.000 2.545 90 Q HA 0.335 4.675 4.340 -0.000 0.000 0.273 90 Q C -2.224 173.916 176.000 0.233 0.000 0.975 90 Q CA -0.696 55.183 55.803 0.128 0.000 0.876 90 Q CB 1.451 30.207 28.738 0.030 0.000 1.472 90 Q HN 0.213 nan 8.270 nan 0.000 0.389 91 Q N 2.731 122.612 119.800 0.135 0.000 2.292 91 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 91 Q C -1.903 174.139 176.000 0.070 0.000 1.024 91 Q CA -0.567 55.295 55.803 0.099 0.000 0.768 91 Q CB 1.631 30.385 28.738 0.027 0.000 1.250 91 Q HN 0.598 nan 8.270 nan 0.000 0.447 92 N N 2.527 121.273 118.700 0.077 0.000 2.354 92 N HA 0.319 5.059 4.740 -0.000 0.000 0.287 92 N C -1.575 173.920 175.510 -0.025 0.000 1.016 92 N CA -0.457 52.622 53.050 0.048 0.000 0.871 92 N CB 1.984 40.538 38.487 0.112 0.000 1.299 92 N HN 0.360 nan 8.380 nan 0.000 0.482 93 V N 4.008 123.893 119.914 -0.048 0.000 2.397 93 V HA 0.030 4.150 4.120 -0.000 0.000 0.262 93 V C 0.748 176.803 176.094 -0.065 0.000 1.047 93 V CA -0.044 62.193 62.300 -0.106 0.000 1.003 93 V CB 0.585 32.355 31.823 -0.089 0.000 1.037 93 V HN 0.766 nan 8.190 nan 0.000 0.480 94 D N 4.142 124.480 120.400 -0.102 0.000 2.097 94 D HA -0.034 4.606 4.640 -0.000 0.000 0.195 94 D C 0.297 176.691 176.300 0.157 0.000 0.989 94 D CA 1.907 55.935 54.000 0.048 0.000 0.827 94 D CB 0.154 41.037 40.800 0.139 0.000 0.966 94 D HN 0.611 nan 8.370 nan 0.000 0.456 95 F N -2.971 117.022 119.950 0.071 0.000 2.741 95 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 95 F C -1.552 174.294 175.800 0.077 0.000 1.149 95 F CA -1.338 56.706 58.000 0.075 0.000 0.930 95 F CB 1.335 40.391 39.000 0.093 0.000 1.312 95 F HN -0.364 nan 8.300 nan 0.000 0.450 96 V N 2.438 122.573 119.914 0.368 0.000 2.516 96 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 96 V C -1.425 174.900 176.094 0.386 0.000 0.992 96 V CA -0.515 61.959 62.300 0.289 0.000 0.857 96 V CB 0.965 32.843 31.823 0.091 0.000 1.047 96 V HN 0.765 nan 8.190 nan 0.000 0.455 97 D N 3.231 123.931 120.400 0.501 0.000 2.163 97 D HA 0.542 5.182 4.640 -0.000 0.000 0.248 97 D C -0.521 176.009 176.300 0.382 0.000 1.035 97 D CA -0.375 53.824 54.000 0.331 0.000 0.872 97 D CB 3.030 43.917 40.800 0.145 0.000 1.183 97 D HN 0.342 nan 8.370 nan 0.000 0.445 98 L N 2.636 123.979 121.223 0.200 0.000 2.318 98 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 98 L C -1.168 175.660 176.870 -0.071 0.000 1.008 98 L CA -0.443 54.411 54.840 0.024 0.000 0.846 98 L CB 0.531 42.571 42.059 -0.030 0.000 1.220 98 L HN 0.124 nan 8.230 nan 0.000 0.423 99 N N 5.734 124.384 118.700 -0.084 0.000 2.511 99 N HA 0.259 4.999 4.740 -0.000 0.000 0.249 99 N C -0.812 174.669 175.510 -0.050 0.000 0.971 99 N CA -0.194 52.780 53.050 -0.127 0.000 0.938 99 N CB 1.061 39.354 38.487 -0.323 0.000 1.131 99 N HN 0.723 nan 8.380 nan 0.000 0.505 100 N N 1.370 120.028 118.700 -0.069 0.000 2.607 100 N HA -0.260 4.480 4.740 -0.000 0.000 0.285 100 N C 0.716 176.182 175.510 -0.073 0.000 1.151 100 N CA 1.180 54.196 53.050 -0.056 0.000 0.749 100 N CB -1.485 36.985 38.487 -0.028 0.000 0.923 100 N HN 0.813 nan 8.380 nan 0.000 0.552 101 G N 0.061 108.777 108.800 -0.140 0.000 2.238 101 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.270 101 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.270 101 G C -0.003 174.738 174.900 -0.264 0.000 0.977 101 G CA 1.290 46.277 45.100 -0.189 0.000 0.639 101 G HN 0.827 nan 8.290 nan 0.000 0.544 102 K N -0.476 119.813 120.400 -0.184 0.000 2.182 102 K HA 0.647 4.967 4.320 -0.000 0.000 0.262 102 K C -0.718 175.841 176.600 -0.068 0.000 0.957 102 K CA -0.742 55.492 56.287 -0.090 0.000 0.842 102 K CB 1.244 33.805 32.500 0.102 0.000 1.099 102 K HN 0.080 nan 8.250 nan 0.000 0.438 103 F N 1.917 121.945 119.950 0.131 0.000 2.421 103 F HA 0.304 4.831 4.527 -0.000 0.000 0.337 103 F C -0.416 175.442 175.800 0.096 0.000 1.105 103 F CA -0.750 57.368 58.000 0.197 0.000 1.049 103 F CB 0.907 39.964 39.000 0.094 0.000 1.139 103 F HN 0.363 nan 8.300 nan 0.000 0.479 104 Y N 2.731 123.245 120.300 0.356 0.000 2.464 104 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 104 Y C -0.510 175.648 175.900 0.430 0.000 0.969 104 Y CA -1.188 57.117 58.100 0.341 0.000 1.270 104 Y CB 1.163 39.804 38.460 0.303 0.000 1.103 104 Y HN 0.169 nan 8.280 nan 0.000 0.491 105 V N 2.469 122.538 119.914 0.258 0.000 2.495 105 V HA 0.864 4.984 4.120 -0.000 0.000 0.298 105 V C 0.227 176.085 176.094 -0.393 0.000 1.031 105 V CA -0.847 61.394 62.300 -0.099 0.000 0.871 105 V CB 1.974 33.733 31.823 -0.107 0.000 0.988 105 V HN 0.850 nan 8.190 nan 0.000 0.432 106 G N 3.079 111.241 108.800 -1.063 0.000 2.609 106 G HA2 0.668 4.628 3.960 -0.000 0.000 0.308 106 G HA3 0.668 4.628 3.960 -0.000 0.000 0.308 106 G C -1.457 173.011 174.900 -0.720 0.000 1.369 106 G CA -0.437 44.183 45.100 -0.800 0.000 0.958 106 G HN 0.554 nan 8.290 nan 0.000 0.499 107 V N 1.205 120.597 119.914 -0.870 0.000 2.841 107 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 107 V C 0.048 175.546 176.094 -0.993 0.000 1.090 107 V CA -0.854 61.023 62.300 -0.705 0.000 0.930 107 V CB 1.834 33.401 31.823 -0.427 0.000 1.014 107 V HN 1.194 nan 8.190 nan 0.000 0.425 108 C N 2.205 121.204 119.300 -0.502 0.000 2.561 108 C HA 1.035 5.495 4.460 -0.000 0.000 0.319 108 C C -0.046 174.827 174.990 -0.194 0.000 1.198 108 C CA -0.605 58.215 59.018 -0.329 0.000 1.665 108 C CB 0.676 28.390 27.740 -0.044 0.000 2.258 108 C HN 1.371 nan 8.230 nan 0.000 0.493 109 A N 1.928 124.599 122.820 -0.248 0.000 2.455 109 A HA 0.827 5.147 4.320 -0.000 0.000 0.300 109 A C -1.345 176.093 177.584 -0.243 0.000 1.040 109 A CA -0.319 51.650 52.037 -0.113 0.000 0.697 109 A CB 0.737 19.710 19.000 -0.046 0.000 1.265 109 A HN 0.791 nan 8.150 nan 0.000 0.407 110 F N 1.797 121.773 119.950 0.044 0.000 2.404 110 F HA 0.542 5.069 4.527 -0.000 0.000 0.354 110 F C 0.190 176.034 175.800 0.072 0.000 1.122 110 F CA -0.471 57.566 58.000 0.061 0.000 1.080 110 F CB 1.939 40.970 39.000 0.051 0.000 1.131 110 F HN 0.280 nan 8.300 nan 0.000 0.471 111 V N 4.258 124.294 119.914 0.203 0.000 2.628 111 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 111 V C -0.365 175.863 176.094 0.223 0.000 1.045 111 V CA -1.027 61.398 62.300 0.208 0.000 0.905 111 V CB 2.078 34.028 31.823 0.212 0.000 0.997 111 V HN 0.674 nan 8.190 nan 0.000 0.436 112 R N 2.743 123.375 120.500 0.220 0.000 2.439 112 R HA 0.729 5.069 4.340 -0.000 0.000 0.310 112 R C -1.637 174.831 176.300 0.281 0.000 0.955 112 R CA -0.369 55.866 56.100 0.225 0.000 0.853 112 R CB 1.916 32.303 30.300 0.146 0.000 1.171 112 R HN 0.577 nan 8.270 nan 0.000 0.449 113 V N 4.106 124.230 119.914 0.349 0.000 2.532 113 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 113 V C -0.229 176.129 176.094 0.441 0.000 1.041 113 V CA -0.561 62.008 62.300 0.448 0.000 0.926 113 V CB 1.612 33.768 31.823 0.555 0.000 0.992 113 V HN 0.750 nan 8.190 nan 0.000 0.457 114 Q N 3.024 123.076 119.800 0.419 0.000 2.359 114 Q HA 0.642 4.982 4.340 -0.000 0.000 0.274 114 Q C -1.803 174.398 176.000 0.335 0.000 1.074 114 Q CA -0.690 55.343 55.803 0.383 0.000 0.810 114 Q CB 2.391 31.343 28.738 0.355 0.000 1.342 114 Q HN 0.687 nan 8.270 nan 0.000 0.427 115 L N 2.916 124.212 121.223 0.121 0.000 2.387 115 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 115 L C 1.394 178.008 176.870 -0.426 0.000 1.059 115 L CA -0.498 54.277 54.840 -0.108 0.000 0.801 115 L CB 1.080 43.024 42.059 -0.191 0.000 1.223 115 L HN 0.787 nan 8.230 nan 0.000 0.456 116 K N -0.046 119.934 120.400 -0.701 0.000 2.286 116 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 116 K C 0.786 176.913 176.600 -0.788 0.000 1.045 116 K CA 1.716 57.252 56.287 -1.252 0.000 0.935 116 K CB -0.222 31.832 32.500 -0.742 0.000 0.737 116 K HN 0.734 nan 8.250 nan 0.000 0.460 117 D N -0.602 119.512 120.400 -0.476 0.000 2.339 117 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 117 D C 1.221 177.433 176.300 -0.147 0.000 1.050 117 D CA 0.762 54.593 54.000 -0.282 0.000 0.856 117 D CB 0.543 41.263 40.800 -0.132 0.000 0.922 117 D HN 0.441 nan 8.370 nan 0.000 0.518 118 G N 0.276 108.992 108.800 -0.141 0.000 2.259 118 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 118 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 118 G C 0.332 175.321 174.900 0.149 0.000 1.001 118 G CA 0.239 45.343 45.100 0.007 0.000 0.627 118 G HN 0.559 nan 8.290 nan 0.000 0.501 119 S N 0.735 116.486 115.700 0.085 0.000 2.558 119 S HA 0.515 4.985 4.470 -0.000 0.000 0.291 119 S C -0.067 174.620 174.600 0.145 0.000 1.306 119 S CA 0.900 59.129 58.200 0.047 0.000 1.056 119 S CB 0.042 63.298 63.200 0.094 0.000 0.836 119 S HN 1.697 nan 8.310 nan 0.000 0.504 120 Y N 0.984 121.227 120.300 -0.094 0.000 2.592 120 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 120 Y C -1.224 174.444 175.900 -0.387 0.000 1.136 120 Y CA -1.222 56.823 58.100 -0.092 0.000 1.042 120 Y CB 0.770 39.236 38.460 0.011 0.000 1.325 120 Y HN 0.719 nan 8.280 nan 0.000 0.457 121 H N 0.799 119.977 119.070 0.181 0.000 2.856 121 H HA 0.464 5.020 4.556 -0.000 0.000 0.355 121 H C -1.533 173.883 175.328 0.146 0.000 1.079 121 H CA -0.948 55.106 56.048 0.009 0.000 1.240 121 H CB 2.471 32.034 29.762 -0.332 0.000 1.701 121 H HN 0.802 nan 8.280 nan 0.000 0.527 122 E N 3.063 123.434 120.200 0.285 0.000 2.238 122 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 122 E C -1.410 175.300 176.600 0.183 0.000 0.887 122 E CA -0.661 55.880 56.400 0.235 0.000 0.769 122 E CB 2.036 31.877 29.700 0.235 0.000 1.187 122 E HN 0.567 nan 8.360 nan 0.000 0.416 123 D N 1.652 122.149 120.400 0.161 0.000 2.752 123 D HA 0.367 5.007 4.640 -0.000 0.000 0.313 123 D C -1.170 175.154 176.300 0.040 0.000 1.225 123 D CA -0.411 53.649 54.000 0.101 0.000 0.976 123 D CB 2.275 43.103 40.800 0.047 0.000 1.443 123 D HN 0.277 nan 8.370 nan 0.000 0.515 124 V N -0.228 119.639 119.914 -0.078 0.000 2.713 124 V HA 0.880 5.000 4.120 -0.000 0.000 0.307 124 V C 0.741 176.735 176.094 -0.167 0.000 1.052 124 V CA -0.613 61.490 62.300 -0.329 0.000 0.967 124 V CB 1.416 33.011 31.823 -0.380 0.000 1.019 124 V HN 0.622 nan 8.190 nan 0.000 0.459 125 G N 0.728 109.418 108.800 -0.183 0.000 2.569 125 G HA2 0.674 4.634 3.960 -0.000 0.000 0.300 125 G HA3 0.674 4.634 3.960 -0.000 0.000 0.300 125 G C -2.317 172.575 174.900 -0.014 0.000 1.269 125 G CA -0.599 44.466 45.100 -0.058 0.000 0.959 125 G HN 0.561 nan 8.290 nan 0.000 0.478 126 Y N -0.684 119.554 120.300 -0.104 0.000 2.504 126 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 126 Y C 0.187 176.042 175.900 -0.076 0.000 1.023 126 Y CA -0.478 57.565 58.100 -0.095 0.000 1.020 126 Y CB 2.566 40.981 38.460 -0.075 0.000 1.282 126 Y HN 0.846 nan 8.280 nan 0.000 0.454 127 G N 2.847 111.431 108.800 -0.360 0.000 2.495 127 G HA2 0.637 4.597 3.960 -0.000 0.000 0.318 127 G HA3 0.637 4.597 3.960 -0.000 0.000 0.318 127 G C -2.064 172.730 174.900 -0.176 0.000 1.257 127 G CA -0.734 44.250 45.100 -0.193 0.000 0.962 127 G HN 0.545 nan 8.290 nan 0.000 0.483 128 V N 0.227 120.116 119.914 -0.041 0.000 2.962 128 V HA 0.836 4.956 4.120 -0.000 0.000 0.313 128 V C -0.254 175.828 176.094 -0.020 0.000 1.099 128 V CA -0.968 61.334 62.300 0.003 0.000 0.971 128 V CB 2.073 33.964 31.823 0.113 0.000 1.028 128 V HN 0.862 nan 8.190 nan 0.000 0.430 129 S N 1.266 116.957 115.700 -0.016 0.000 2.720 129 S HA 0.465 4.935 4.470 -0.000 0.000 0.278 129 S C -0.134 174.440 174.600 -0.044 0.000 1.172 129 S CA -0.501 57.680 58.200 -0.030 0.000 1.019 129 S CB 1.443 64.621 63.200 -0.038 0.000 1.049 129 S HN 0.858 nan 8.310 nan 0.000 0.483 130 E N 2.931 123.061 120.200 -0.117 0.000 2.539 130 E HA 0.198 4.548 4.350 -0.000 0.000 0.215 130 E C 1.349 177.628 176.600 -0.534 0.000 0.965 130 E CA 0.129 56.321 56.400 -0.347 0.000 1.019 130 E CB 0.827 30.400 29.700 -0.212 0.000 1.059 130 E HN 0.708 nan 8.360 nan 0.000 0.496 131 G N 1.640 110.290 108.800 -0.249 0.000 2.760 131 G HA2 0.122 4.082 3.960 -0.000 0.000 0.214 131 G HA3 0.122 4.082 3.960 -0.000 0.000 0.214 131 G C 0.688 175.532 174.900 -0.094 0.000 1.212 131 G CA -0.394 44.596 45.100 -0.184 0.000 0.858 131 G HN -0.001 nan 8.290 nan 0.000 0.611 132 L N 0.561 121.771 121.223 -0.022 0.000 3.088 132 L HA -0.186 4.154 4.340 -0.000 0.000 0.376 132 L C 1.456 178.395 176.870 0.114 0.000 1.239 132 L CA 0.482 55.350 54.840 0.048 0.000 0.807 132 L CB 0.281 42.379 42.059 0.065 0.000 1.047 132 L HN 0.291 nan 8.230 nan 0.000 0.635 133 K N 0.501 120.969 120.400 0.113 0.000 2.352 133 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 133 K C 0.634 177.409 176.600 0.292 0.000 1.038 133 K CA 0.072 56.431 56.287 0.120 0.000 1.023 133 K CB 0.512 33.044 32.500 0.053 0.000 0.840 133 K HN 0.526 nan 8.250 nan 0.000 0.519 134 S N 1.305 117.153 115.700 0.247 0.000 2.452 134 S HA 0.121 4.591 4.470 -0.000 0.000 0.284 134 S C 0.851 175.528 174.600 0.128 0.000 1.171 134 S CA -0.476 57.839 58.200 0.192 0.000 1.064 134 S CB 1.235 64.483 63.200 0.079 0.000 0.967 134 S HN 0.161 nan 8.310 nan 0.000 0.484 135 K N 4.623 124.972 120.400 -0.085 0.000 2.025 135 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 135 K C 2.114 178.525 176.600 -0.316 0.000 1.049 135 K CA 1.461 57.344 56.287 -0.675 0.000 0.933 135 K CB -0.509 31.481 32.500 -0.850 0.000 0.714 135 K HN 0.726 nan 8.250 nan 0.000 0.438 136 A N 0.953 123.674 122.820 -0.165 0.000 1.873 136 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 136 A C 2.011 179.546 177.584 -0.083 0.000 1.193 136 A CA 1.624 53.597 52.037 -0.106 0.000 0.629 136 A CB -0.779 18.186 19.000 -0.059 0.000 0.826 136 A HN 0.300 nan 8.150 nan 0.000 0.447 137 L N -0.110 121.083 121.223 -0.051 0.000 2.191 137 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 137 L C 2.744 179.588 176.870 -0.043 0.000 1.103 137 L CA 1.892 56.712 54.840 -0.033 0.000 0.769 137 L CB -0.666 41.390 42.059 -0.006 0.000 0.908 137 L HN 0.318 nan 8.230 nan 0.000 0.438 138 S N -0.874 114.791 115.700 -0.058 0.000 2.357 138 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 138 S C 1.939 176.483 174.600 -0.094 0.000 1.031 138 S CA 0.935 59.100 58.200 -0.058 0.000 0.982 138 S CB -0.188 62.989 63.200 -0.037 0.000 0.853 138 S HN 0.302 nan 8.310 nan 0.000 0.458 139 L N 1.279 122.426 121.223 -0.128 0.000 2.005 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 139 L C 2.687 179.498 176.870 -0.099 0.000 1.072 139 L CA 1.536 56.299 54.840 -0.127 0.000 0.744 139 L CB -0.600 41.378 42.059 -0.136 0.000 0.895 139 L HN 0.389 nan 8.230 nan 0.000 0.433 140 E N 0.525 120.677 120.200 -0.079 0.000 2.114 140 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 140 E C 2.269 178.835 176.600 -0.056 0.000 1.008 140 E CA 1.666 58.031 56.400 -0.059 0.000 0.810 140 E CB 0.007 29.680 29.700 -0.044 0.000 0.739 140 E HN 0.240 nan 8.360 nan 0.000 0.456 141 K N -0.062 120.304 120.400 -0.057 0.000 2.025 141 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 141 K C 2.087 178.643 176.600 -0.072 0.000 1.049 141 K CA 1.099 57.354 56.287 -0.052 0.000 0.933 141 K CB -0.207 32.267 32.500 -0.044 0.000 0.714 141 K HN 0.200 nan 8.250 nan 0.000 0.438 142 A N 1.825 124.585 122.820 -0.099 0.000 1.877 142 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 142 A C 2.155 179.645 177.584 -0.157 0.000 1.186 142 A CA 1.268 53.218 52.037 -0.145 0.000 0.620 142 A CB -0.410 18.475 19.000 -0.191 0.000 0.822 142 A HN 0.326 nan 8.150 nan 0.000 0.443 143 R N -0.061 120.362 120.500 -0.129 0.000 2.073 143 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 143 R C 2.213 178.468 176.300 -0.076 0.000 1.134 143 R CA 1.627 57.661 56.100 -0.109 0.000 0.952 143 R CB -0.401 29.849 30.300 -0.084 0.000 0.850 143 R HN 0.501 nan 8.270 nan 0.000 0.433 144 K N 0.879 121.247 120.400 -0.054 0.000 2.057 144 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 144 K C 2.112 178.698 176.600 -0.023 0.000 1.049 144 K CA 1.365 57.637 56.287 -0.025 0.000 0.931 144 K CB -0.069 32.422 32.500 -0.014 0.000 0.714 144 K HN 0.257 nan 8.250 nan 0.000 0.440 145 E N 0.629 120.803 120.200 -0.044 0.000 2.051 145 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 145 E C 2.053 178.624 176.600 -0.049 0.000 0.991 145 E CA 1.054 57.428 56.400 -0.042 0.000 0.799 145 E CB -0.102 29.565 29.700 -0.055 0.000 0.748 145 E HN 0.333 nan 8.360 nan 0.000 0.449 146 A N 0.597 123.361 122.820 -0.093 0.000 1.917 146 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 146 A C 2.434 179.986 177.584 -0.054 0.000 1.182 146 A CA 1.490 53.459 52.037 -0.114 0.000 0.633 146 A CB -0.696 18.175 19.000 -0.215 0.000 0.819 146 A HN 0.152 nan 8.150 nan 0.000 0.448 147 V N -0.695 119.206 119.914 -0.021 0.000 2.270 147 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 147 V C 2.752 178.882 176.094 0.060 0.000 1.043 147 V CA 2.442 64.762 62.300 0.034 0.000 1.014 147 V CB -1.242 30.615 31.823 0.057 0.000 0.645 147 V HN 0.603 nan 8.190 nan 0.000 0.447 148 T N -0.363 114.221 114.554 0.049 0.000 2.684 148 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 148 T C 1.733 176.456 174.700 0.039 0.000 1.036 148 T CA 1.983 64.116 62.100 0.055 0.000 1.148 148 T CB -0.421 68.477 68.868 0.050 0.000 0.863 148 T HN 0.577 nan 8.240 nan 0.000 0.436 149 D N 0.668 121.079 120.400 0.018 0.000 2.123 149 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 149 D C 2.303 178.615 176.300 0.019 0.000 0.992 149 D CA 1.491 55.499 54.000 0.014 0.000 0.833 149 D CB -0.702 40.101 40.800 0.005 0.000 0.954 149 D HN 0.384 nan 8.370 nan 0.000 0.455 150 G N 0.313 109.123 108.800 0.017 0.000 2.421 150 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 150 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 150 G C 1.534 176.474 174.900 0.068 0.000 1.171 150 G CA 0.967 46.081 45.100 0.024 0.000 0.775 150 G HN 0.371 nan 8.290 nan 0.000 0.543 151 L N 0.722 121.998 121.223 0.088 0.000 2.042 151 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 151 L C 2.656 179.566 176.870 0.067 0.000 1.076 151 L CA 2.027 56.924 54.840 0.095 0.000 0.749 151 L CB -0.611 41.467 42.059 0.031 0.000 0.893 151 L HN 0.153 nan 8.230 nan 0.000 0.432 152 K N -0.714 119.711 120.400 0.043 0.000 2.026 152 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 152 K C 2.220 178.834 176.600 0.024 0.000 1.048 152 K CA 1.718 58.021 56.287 0.027 0.000 0.929 152 K CB -0.227 32.291 32.500 0.030 0.000 0.713 152 K HN 0.320 nan 8.250 nan 0.000 0.439 153 R N 0.365 120.879 120.500 0.023 0.000 2.120 153 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 153 R C 2.329 178.632 176.300 0.004 0.000 1.123 153 R CA 1.200 57.304 56.100 0.006 0.000 0.975 153 R CB -0.275 30.027 30.300 0.003 0.000 0.866 153 R HN 0.211 nan 8.270 nan 0.000 0.446 154 A N 1.062 123.910 122.820 0.047 0.000 1.855 154 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 154 A C 2.125 179.741 177.584 0.053 0.000 1.191 154 A CA 0.972 53.052 52.037 0.071 0.000 0.613 154 A CB -0.523 18.575 19.000 0.163 0.000 0.829 154 A HN 0.178 nan 8.150 nan 0.000 0.442 155 L N -0.820 120.479 121.223 0.126 0.000 2.127 155 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 155 L C 2.757 179.691 176.870 0.107 0.000 1.089 155 L CA 1.281 56.250 54.840 0.215 0.000 0.757 155 L CB -0.464 41.669 42.059 0.123 0.000 0.899 155 L HN 0.375 nan 8.230 nan 0.000 0.434 156 R N -0.589 119.907 120.500 -0.006 0.000 2.170 156 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 156 R C 2.275 178.490 176.300 -0.143 0.000 1.145 156 R CA 1.446 57.508 56.100 -0.062 0.000 0.984 156 R CB -0.344 29.912 30.300 -0.072 0.000 0.869 156 R HN 0.294 nan 8.270 nan 0.000 0.455 157 S N 0.023 115.546 115.700 -0.296 0.000 2.507 157 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 157 S C 1.203 175.440 174.600 -0.606 0.000 0.988 157 S CA 0.824 58.651 58.200 -0.622 0.000 0.944 157 S CB -0.087 62.411 63.200 -1.170 0.000 0.762 157 S HN 0.269 nan 8.310 nan 0.000 0.526 158 F N 1.280 121.192 119.950 -0.064 0.000 2.512 158 F HA 0.316 4.843 4.527 -0.000 0.000 0.296 158 F C 1.556 177.358 175.800 0.004 0.000 1.110 158 F CA 0.386 58.431 58.000 0.074 0.000 1.446 158 F CB 0.333 39.469 39.000 0.227 0.000 1.092 158 F HN 0.315 nan 8.300 nan 0.000 0.554 159 G N -0.675 108.174 108.800 0.081 0.000 2.356 159 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.300 159 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.300 159 G C -0.281 174.577 174.900 -0.070 0.000 1.331 159 G CA -0.642 44.456 45.100 -0.004 0.000 0.905 159 G HN -0.163 nan 8.290 nan 0.000 0.587 160 N N -0.020 118.614 118.700 -0.111 0.000 2.166 160 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 160 N C 2.561 177.954 175.510 -0.196 0.000 1.019 160 N CA 1.646 54.592 53.050 -0.174 0.000 0.856 160 N CB -0.325 38.047 38.487 -0.190 0.000 0.993 160 N HN 0.821 nan 8.380 nan 0.000 0.426 161 A N 0.768 123.484 122.820 -0.174 0.000 2.076 161 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 161 A C 1.917 179.354 177.584 -0.245 0.000 1.160 161 A CA 0.906 52.813 52.037 -0.218 0.000 0.653 161 A CB -0.379 18.495 19.000 -0.209 0.000 0.801 161 A HN 0.246 nan 8.150 nan 0.000 0.455 162 L N -1.944 119.178 121.223 -0.168 0.000 2.818 162 L HA 0.344 4.684 4.340 -0.000 0.000 0.243 162 L C 1.352 178.147 176.870 -0.124 0.000 1.185 162 L CA 0.474 55.229 54.840 -0.141 0.000 0.988 162 L CB 0.385 42.431 42.059 -0.022 0.000 1.292 162 L HN 0.525 nan 8.230 nan 0.000 0.519 163 G N 0.131 108.837 108.800 -0.157 0.000 2.192 163 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.193 163 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.193 163 G C 0.713 175.532 174.900 -0.136 0.000 0.999 163 G CA 0.248 45.266 45.100 -0.136 0.000 0.659 163 G HN 0.339 nan 8.290 nan 0.000 0.503 164 N N 0.666 119.280 118.700 -0.143 0.000 2.443 164 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 164 N C 2.383 177.786 175.510 -0.178 0.000 1.037 164 N CA 2.344 55.313 53.050 -0.136 0.000 0.896 164 N CB -0.599 37.814 38.487 -0.122 0.000 0.959 164 N HN 0.925 nan 8.380 nan 0.000 0.442 165 C N -1.612 117.510 119.300 -0.295 0.000 2.467 165 C HA 0.213 4.673 4.460 -0.000 0.000 0.279 165 C C 2.405 177.169 174.990 -0.377 0.000 1.347 165 C CA -0.512 58.215 59.018 -0.485 0.000 1.748 165 C CB -1.449 25.720 27.740 -0.952 0.000 1.977 165 C HN 0.348 nan 8.230 nan 0.000 0.501 166 I N 1.611 122.046 120.570 -0.225 0.000 2.462 166 I HA -0.207 3.963 4.170 -0.000 0.000 0.259 166 I C 2.202 178.366 176.117 0.077 0.000 1.156 166 I CA 1.557 62.876 61.300 0.032 0.000 1.417 166 I CB -0.218 37.802 38.000 0.033 0.000 1.088 166 I HN 0.405 nan 8.210 nan 0.000 0.442 167 L N -1.021 120.209 121.223 0.012 0.000 2.202 167 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 167 L C 0.904 177.803 176.870 0.048 0.000 1.083 167 L CA 0.136 54.991 54.840 0.025 0.000 0.790 167 L CB -0.634 41.420 42.059 -0.009 0.000 0.942 167 L HN 0.091 nan 8.230 nan 0.000 0.452 168 D N 1.315 121.741 120.400 0.044 0.000 2.520 168 D HA -0.070 4.570 4.640 -0.000 0.000 0.243 168 D C 0.852 177.230 176.300 0.130 0.000 1.160 168 D CA 0.499 54.544 54.000 0.075 0.000 0.877 168 D CB 1.090 41.931 40.800 0.068 0.000 1.150 168 D HN 0.114 nan 8.370 nan 0.000 0.494 169 K N 2.708 123.155 120.400 0.078 0.000 2.025 169 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 169 K C 1.354 177.990 176.600 0.060 0.000 1.049 169 K CA 0.911 57.235 56.287 0.061 0.000 0.933 169 K CB 0.184 32.705 32.500 0.035 0.000 0.714 169 K HN 0.458 nan 8.250 nan 0.000 0.438 170 D N 0.339 120.777 120.400 0.063 0.000 2.149 170 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 170 D C 1.832 178.175 176.300 0.072 0.000 0.990 170 D CA 1.206 55.237 54.000 0.053 0.000 0.839 170 D CB -0.256 40.575 40.800 0.051 0.000 0.948 170 D HN 0.215 nan 8.370 nan 0.000 0.460 171 Y N 1.832 122.127 120.300 -0.009 0.000 2.114 171 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 171 Y C 2.296 178.191 175.900 -0.008 0.000 1.143 171 Y CA 1.220 59.314 58.100 -0.010 0.000 1.135 171 Y CB -0.602 37.850 38.460 -0.013 0.000 0.980 171 Y HN -0.122 nan 8.280 nan 0.000 0.499 172 L N 0.061 121.223 121.223 -0.102 0.000 1.990 172 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 172 L C 2.703 179.464 176.870 -0.182 0.000 1.072 172 L CA 1.940 56.664 54.840 -0.193 0.000 0.755 172 L CB -0.644 41.403 42.059 -0.020 0.000 0.889 172 L HN 0.186 nan 8.230 nan 0.000 0.432 173 R N -0.423 120.020 120.500 -0.095 0.000 2.103 173 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 173 R C 2.356 178.593 176.300 -0.104 0.000 1.142 173 R CA 1.719 57.773 56.100 -0.076 0.000 0.960 173 R CB -0.516 29.761 30.300 -0.039 0.000 0.858 173 R HN 0.285 nan 8.270 nan 0.000 0.439 174 S N 0.964 116.587 115.700 -0.128 0.000 2.469 174 S HA -0.044 4.426 4.470 -0.000 0.000 0.238 174 S C 1.829 176.323 174.600 -0.177 0.000 0.998 174 S CA 0.746 58.871 58.200 -0.126 0.000 0.957 174 S CB -0.062 63.078 63.200 -0.100 0.000 0.764 174 S HN 0.235 nan 8.310 nan 0.000 0.514 175 L N 1.310 122.374 121.223 -0.265 0.000 2.095 175 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 175 L C 2.104 178.887 176.870 -0.145 0.000 1.080 175 L CA 0.704 55.391 54.840 -0.255 0.000 0.759 175 L CB -0.442 41.401 42.059 -0.359 0.000 0.914 175 L HN 0.266 nan 8.230 nan 0.000 0.439 176 N N 0.670 119.298 118.700 -0.119 0.000 2.166 176 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 176 N C 1.201 176.673 175.510 -0.063 0.000 1.019 176 N CA 1.108 54.111 53.050 -0.077 0.000 0.856 176 N CB -0.179 38.272 38.487 -0.061 0.000 0.993 176 N HN 0.331 nan 8.380 nan 0.000 0.426 177 K N 0.689 121.050 120.400 -0.066 0.000 2.632 177 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 177 K C 0.110 176.681 176.600 -0.048 0.000 1.023 177 K CA 0.222 56.479 56.287 -0.050 0.000 1.098 177 K CB 0.035 32.508 32.500 -0.046 0.000 0.862 177 K HN 0.146 nan 8.250 nan 0.000 0.504 178 L N 0.627 121.817 121.223 -0.055 0.000 2.341 178 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 178 L C -2.349 174.496 176.870 -0.041 0.000 1.009 178 L CA -2.650 52.161 54.840 -0.048 0.000 0.819 178 L CB 1.758 43.782 42.059 -0.058 0.000 1.323 178 L HN -0.196 nan 8.230 nan 0.000 0.425 179 P HA 0.017 nan 4.420 nan 0.000 0.259 179 P C -0.592 176.688 177.300 -0.034 0.000 1.211 179 P CA -0.301 62.781 63.100 -0.030 0.000 0.810 179 P CB 0.049 31.734 31.700 -0.026 0.000 0.815 180 R N 4.291 124.770 120.500 -0.034 0.000 2.808 180 R HA -0.036 4.304 4.340 -0.000 0.000 0.248 180 R C 0.687 176.968 176.300 -0.033 0.000 1.539 180 R CA 0.286 56.365 56.100 -0.036 0.000 1.071 180 R CB -0.716 29.565 30.300 -0.032 0.000 1.172 180 R HN 0.584 nan 8.270 nan 0.000 0.579 181 Q N 0.611 120.389 119.800 -0.036 0.000 2.540 181 Q HA 0.024 4.364 4.340 -0.000 0.000 0.256 181 Q C -0.375 175.604 176.000 -0.034 0.000 1.084 181 Q CA -0.242 55.540 55.803 -0.035 0.000 0.956 181 Q CB 0.560 29.273 28.738 -0.041 0.000 1.303 181 Q HN 0.218 nan 8.270 nan 0.000 0.509 182 L N 1.681 122.886 121.223 -0.030 0.000 2.343 182 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 182 L C -2.233 174.619 176.870 -0.030 0.000 1.056 182 L CA -2.071 52.753 54.840 -0.027 0.000 0.804 182 L CB 0.713 42.760 42.059 -0.020 0.000 1.203 182 L HN 0.648 nan 8.230 nan 0.000 0.440 183 P HA -0.051 nan 4.420 nan 0.000 0.263 183 P C -1.042 176.242 177.300 -0.028 0.000 1.162 183 P CA 0.097 63.181 63.100 -0.027 0.000 0.758 183 P CB 0.052 31.743 31.700 -0.016 0.000 0.773 184 L N 2.278 123.481 121.223 -0.034 0.000 2.397 184 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 184 L C 1.006 177.863 176.870 -0.021 0.000 1.148 184 L CA 0.177 54.997 54.840 -0.033 0.000 0.825 184 L CB -0.403 41.629 42.059 -0.046 0.000 1.117 184 L HN 0.517 nan 8.230 nan 0.000 0.456 185 E N 1.729 121.918 120.200 -0.018 0.000 2.289 185 E HA 0.288 4.638 4.350 -0.000 0.000 0.278 185 E C -1.150 175.444 176.600 -0.011 0.000 1.032 185 E CA -0.552 55.840 56.400 -0.012 0.000 0.854 185 E CB 1.263 30.956 29.700 -0.011 0.000 1.046 185 E HN 0.366 nan 8.360 nan 0.000 0.409 186 V N 4.927 124.837 119.914 -0.007 0.000 2.368 186 V HA 0.035 4.155 4.120 -0.000 0.000 0.266 186 V C -0.088 176.004 176.094 -0.003 0.000 1.045 186 V CA -0.529 61.768 62.300 -0.004 0.000 0.899 186 V CB 1.039 32.860 31.823 -0.003 0.000 1.006 186 V HN 0.700 nan 8.190 nan 0.000 0.470 187 D N 4.951 125.349 120.400 -0.002 0.000 2.374 187 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 187 D C 0.617 176.918 176.300 0.000 0.000 1.229 187 D CA -0.016 53.983 54.000 -0.001 0.000 0.895 187 D CB 0.640 41.439 40.800 -0.001 0.000 1.046 187 D HN 0.498 nan 8.370 nan 0.000 0.498 188 L N 3.530 124.753 121.223 -0.000 0.000 2.737 188 L HA 0.118 4.458 4.340 -0.000 0.000 0.236 188 L C 1.977 178.848 176.870 0.000 0.000 1.219 188 L CA -0.047 54.793 54.840 0.000 0.000 1.021 188 L CB -0.602 41.456 42.059 -0.001 0.000 1.291 188 L HN 0.486 nan 8.230 nan 0.000 0.470 189 T N -3.151 111.403 114.554 0.001 0.000 2.770 189 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 189 T C 1.482 176.183 174.700 0.002 0.000 1.039 189 T CA 0.703 62.803 62.100 0.001 0.000 1.142 189 T CB -0.087 68.781 68.868 0.001 0.000 0.868 189 T HN 0.242 nan 8.240 nan 0.000 0.435 190 K N 1.924 122.326 120.400 0.003 0.000 2.577 190 K HA 0.568 4.888 4.320 -0.000 0.000 0.210 190 K C 0.330 176.933 176.600 0.004 0.000 1.048 190 K CA -0.384 55.905 56.287 0.004 0.000 1.188 190 K CB 0.222 32.725 32.500 0.005 0.000 0.910 190 K HN 0.470 nan 8.250 nan 0.000 0.483 191 A N 1.890 124.712 122.820 0.003 0.000 2.425 191 A HA 0.063 4.383 4.320 -0.000 0.000 0.249 191 A C 0.038 177.624 177.584 0.002 0.000 1.084 191 A CA -0.243 51.796 52.037 0.004 0.000 0.781 191 A CB 0.232 19.233 19.000 0.002 0.000 1.019 191 A HN 0.291 nan 8.150 nan 0.000 0.490 192 K N 1.448 121.850 120.400 0.002 0.000 2.447 192 K HA 0.096 4.416 4.320 -0.000 0.000 0.281 192 K C 0.464 177.064 176.600 -0.001 0.000 1.031 192 K CA 0.214 56.501 56.287 0.000 0.000 1.019 192 K CB 0.235 32.735 32.500 -0.000 0.000 0.918 192 K HN 0.754 nan 8.250 nan 0.000 0.476 193 R N 2.255 122.754 120.500 -0.002 0.000 2.446 193 R HA 0.021 4.361 4.340 -0.000 0.000 0.254 193 R C -0.382 175.916 176.300 -0.003 0.000 0.918 193 R CA -0.034 56.064 56.100 -0.002 0.000 1.069 193 R CB 0.735 31.033 30.300 -0.002 0.000 1.194 193 R HN 0.668 nan 8.270 nan 0.000 0.534 194 Q N -1.440 118.357 119.800 -0.004 0.000 2.511 194 Q HA 0.282 4.622 4.340 -0.000 0.000 0.289 194 Q C -0.606 175.390 176.000 -0.006 0.000 1.021 194 Q CA -0.807 54.993 55.803 -0.005 0.000 0.785 194 Q CB 0.612 29.346 28.738 -0.005 0.000 1.472 194 Q HN -0.316 nan 8.270 nan 0.000 0.411 195 D N 0.040 120.435 120.400 -0.007 0.000 2.077 195 D HA -0.078 4.562 4.640 -0.000 0.000 0.193 195 D C 0.692 176.986 176.300 -0.010 0.000 0.989 195 D CA 0.859 54.854 54.000 -0.009 0.000 0.831 195 D CB -0.091 40.703 40.800 -0.008 0.000 0.979 195 D HN 0.426 nan 8.370 nan 0.000 0.449 196 L N 1.326 122.543 121.223 -0.009 0.000 2.558 196 L HA -0.110 4.230 4.340 -0.000 0.000 0.301 196 L C 0.092 176.956 176.870 -0.009 0.000 1.267 196 L CA 0.709 55.543 54.840 -0.010 0.000 0.854 196 L CB 0.228 42.281 42.059 -0.010 0.000 1.103 196 L HN 0.004 nan 8.230 nan 0.000 0.522 197 E N 4.866 125.061 120.200 -0.009 0.000 2.923 197 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 197 E C -2.063 174.535 176.600 -0.003 0.000 1.157 197 E CA -1.329 55.066 56.400 -0.008 0.000 0.795 197 E CB 1.141 30.832 29.700 -0.014 0.000 1.454 197 E HN 0.454 nan 8.360 nan 0.000 0.386 198 P HA -0.221 nan 4.420 nan 0.000 0.216 198 P C 1.713 179.019 177.300 0.010 0.000 1.157 198 P CA 1.363 64.464 63.100 0.002 0.000 0.880 198 P CB 0.404 32.103 31.700 -0.000 0.000 0.791 199 S N -1.056 114.650 115.700 0.010 0.000 2.359 199 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 199 S C 1.895 176.507 174.600 0.021 0.000 1.039 199 S CA 1.901 60.111 58.200 0.016 0.000 1.042 199 S CB -1.146 62.062 63.200 0.013 0.000 0.915 199 S HN -0.145 nan 8.310 nan 0.000 0.439 200 V N 1.649 121.571 119.914 0.013 0.000 2.244 200 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 200 V C 2.618 178.729 176.094 0.029 0.000 1.042 200 V CA 2.260 64.568 62.300 0.013 0.000 1.006 200 V CB -1.075 30.743 31.823 -0.009 0.000 0.641 200 V HN 0.541 nan 8.190 nan 0.000 0.446 201 E N 0.467 120.682 120.200 0.025 0.000 2.187 201 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 201 E C 2.084 178.727 176.600 0.072 0.000 1.004 201 E CA 2.087 58.509 56.400 0.038 0.000 0.813 201 E CB -0.229 29.480 29.700 0.014 0.000 0.736 201 E HN 0.710 nan 8.360 nan 0.000 0.468 202 E N -0.713 119.525 120.200 0.063 0.000 2.008 202 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 202 E C 2.043 178.710 176.600 0.112 0.000 0.986 202 E CA 0.989 57.444 56.400 0.092 0.000 0.807 202 E CB -0.367 29.370 29.700 0.061 0.000 0.766 202 E HN 0.301 nan 8.360 nan 0.000 0.450 203 A N 1.709 124.572 122.820 0.073 0.000 1.927 203 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 203 A C 2.218 179.838 177.584 0.061 0.000 1.185 203 A CA 2.057 54.130 52.037 0.061 0.000 0.639 203 A CB -0.770 18.260 19.000 0.050 0.000 0.820 203 A HN 0.312 nan 8.150 nan 0.000 0.451 204 R N -2.185 118.358 120.500 0.073 0.000 2.073 204 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 204 R C 2.119 178.465 176.300 0.077 0.000 1.134 204 R CA 1.932 58.073 56.100 0.068 0.000 0.952 204 R CB -0.576 29.767 30.300 0.071 0.000 0.850 204 R HN 0.565 nan 8.270 nan 0.000 0.433 205 Y N 2.028 122.334 120.300 0.009 0.000 2.165 205 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 205 Y C 1.445 177.350 175.900 0.009 0.000 1.155 205 Y CA 1.906 60.010 58.100 0.008 0.000 1.164 205 Y CB -0.265 38.198 38.460 0.006 0.000 0.978 205 Y HN 0.197 nan 8.280 nan 0.000 0.513 206 N N -0.682 117.965 118.700 -0.088 0.000 2.571 206 N HA -0.094 4.646 4.740 -0.000 0.000 0.189 206 N C 1.495 176.933 175.510 -0.120 0.000 1.154 206 N CA 0.998 53.962 53.050 -0.142 0.000 0.907 206 N CB -0.046 38.431 38.487 -0.017 0.000 0.977 206 N HN 0.254 nan 8.380 nan 0.000 0.449 207 S N -0.445 115.198 115.700 -0.095 0.000 2.575 207 S HA 0.152 4.622 4.470 -0.000 0.000 0.215 207 S C 0.690 175.241 174.600 -0.081 0.000 0.966 207 S CA -0.490 57.676 58.200 -0.058 0.000 0.911 207 S CB 0.002 63.195 63.200 -0.012 0.000 0.780 207 S HN 0.210 nan 8.310 nan 0.000 0.514 208 C N 0.000 119.209 119.300 -0.152 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.935 59.018 -0.139 0.000 1.963 208 C CB 0.000 27.649 27.740 -0.152 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568