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_E DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 175.003 174.990 0.022 0.000 1.270 25 C CA 0.000 59.031 59.018 0.021 0.000 1.963 25 C CB 0.000 27.768 27.740 0.047 0.000 2.134 26 F N 1.987 121.902 119.950 -0.059 0.000 2.412 26 F HA 0.545 5.072 4.527 -0.000 0.000 0.348 26 F C 1.466 177.237 175.800 -0.049 0.000 1.102 26 F CA 2.255 60.216 58.000 -0.065 0.000 1.196 26 F CB 1.124 40.085 39.000 -0.064 0.000 1.144 26 F HN 1.768 nan 8.300 nan 0.000 0.541 27 G N 3.582 112.042 108.800 -0.566 0.000 2.284 27 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.247 27 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.247 27 G C 1.016 175.811 174.900 -0.175 0.000 1.012 27 G CA 0.495 45.436 45.100 -0.266 0.000 0.618 27 G HN 0.546 nan 8.290 nan 0.000 0.521 28 Q N -0.090 119.618 119.800 -0.153 0.000 2.159 28 Q HA 0.177 4.517 4.340 -0.000 0.000 0.194 28 Q C 1.862 177.777 176.000 -0.141 0.000 0.968 28 Q CA 0.966 56.705 55.803 -0.106 0.000 0.837 28 Q CB -0.571 28.131 28.738 -0.061 0.000 0.920 28 Q HN 0.611 nan 8.270 nan 0.000 0.485 29 C N 3.149 122.342 119.300 -0.179 0.000 2.431 29 C HA -0.046 4.414 4.460 -0.000 0.000 0.397 29 C C 0.670 175.516 174.990 -0.240 0.000 1.436 29 C CA 0.286 59.184 59.018 -0.200 0.000 1.596 29 C CB -0.807 26.790 27.740 -0.238 0.000 2.550 29 C HN 0.330 nan 8.230 nan 0.000 0.596 30 Q N 1.358 121.053 119.800 -0.175 0.000 2.316 30 Q HA 0.366 4.706 4.340 -0.000 0.000 0.264 30 Q C -1.005 174.931 176.000 -0.108 0.000 0.987 30 Q CA -0.476 55.253 55.803 -0.123 0.000 0.852 30 Q CB 1.469 30.178 28.738 -0.048 0.000 1.287 30 Q HN 0.687 nan 8.270 nan 0.000 0.448 31 Y N 1.242 121.542 120.300 0.002 0.000 2.597 31 Y HA -0.039 4.511 4.550 -0.000 0.000 0.336 31 Y C 1.301 177.232 175.900 0.051 0.000 1.216 31 Y CA 0.342 58.470 58.100 0.046 0.000 1.463 31 Y CB 0.585 39.112 38.460 0.111 0.000 1.303 31 Y HN 0.513 nan 8.280 nan 0.000 0.576 32 T N -0.847 113.844 114.554 0.228 0.000 2.899 32 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 32 T C 1.233 176.047 174.700 0.191 0.000 1.004 32 T CA -0.453 61.737 62.100 0.150 0.000 1.043 32 T CB 1.526 70.457 68.868 0.105 0.000 1.013 32 T HN 0.775 nan 8.240 nan 0.000 0.518 33 A N 1.178 124.081 122.820 0.140 0.000 1.948 33 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 33 A C 2.128 179.809 177.584 0.162 0.000 1.177 33 A CA 2.004 54.139 52.037 0.163 0.000 0.636 33 A CB -1.042 18.018 19.000 0.101 0.000 0.815 33 A HN 0.954 nan 8.150 nan 0.000 0.449 34 E N -0.451 119.814 120.200 0.108 0.000 2.031 34 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 34 E C 2.030 178.663 176.600 0.055 0.000 0.994 34 E CA 1.414 57.855 56.400 0.068 0.000 0.800 34 E CB -0.265 29.467 29.700 0.054 0.000 0.752 34 E HN 0.803 nan 8.360 nan 0.000 0.447 35 E N -0.381 119.881 120.200 0.102 0.000 2.077 35 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 35 E C 1.961 178.569 176.600 0.013 0.000 0.989 35 E CA 0.880 57.342 56.400 0.102 0.000 0.800 35 E CB -0.168 29.677 29.700 0.241 0.000 0.746 35 E HN 0.335 nan 8.360 nan 0.000 0.452 36 Y N 1.546 121.850 120.300 0.007 0.000 2.053 36 Y HA -0.317 4.233 4.550 -0.000 0.000 0.277 36 Y C 2.329 178.174 175.900 -0.091 0.000 1.159 36 Y CA 2.462 60.499 58.100 -0.104 0.000 1.125 36 Y CB -0.682 37.757 38.460 -0.034 0.000 0.969 36 Y HN 0.067 nan 8.280 nan 0.000 0.492 37 Q N -0.006 119.521 119.800 -0.455 0.000 2.061 37 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 37 Q C 2.404 178.196 176.000 -0.347 0.000 0.984 37 Q CA 1.810 57.349 55.803 -0.440 0.000 0.846 37 Q CB -0.449 28.229 28.738 -0.099 0.000 0.902 37 Q HN 0.650 nan 8.270 nan 0.000 0.421 38 A N 0.803 123.491 122.820 -0.220 0.000 1.851 38 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 38 A C 1.991 179.440 177.584 -0.225 0.000 1.195 38 A CA 1.709 53.644 52.037 -0.171 0.000 0.622 38 A CB -0.889 18.047 19.000 -0.106 0.000 0.831 38 A HN 0.475 nan 8.150 nan 0.000 0.444 39 I N -0.735 119.675 120.570 -0.267 0.000 2.208 39 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 39 I C 2.785 178.719 176.117 -0.305 0.000 1.097 39 I CA 1.861 62.989 61.300 -0.287 0.000 1.363 39 I CB -0.336 37.489 38.000 -0.291 0.000 1.051 39 I HN 0.475 nan 8.210 nan 0.000 0.413 40 Q N 1.595 121.129 119.800 -0.443 0.000 2.096 40 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 40 Q C 2.004 177.863 176.000 -0.235 0.000 0.982 40 Q CA 1.867 57.437 55.803 -0.388 0.000 0.850 40 Q CB -0.061 28.259 28.738 -0.696 0.000 0.901 40 Q HN 0.375 nan 8.270 nan 0.000 0.422 41 K N -0.427 119.835 120.400 -0.229 0.000 2.007 41 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 41 K C 2.166 178.684 176.600 -0.137 0.000 1.047 41 K CA 0.936 57.133 56.287 -0.151 0.000 0.937 41 K CB -0.398 32.024 32.500 -0.130 0.000 0.718 41 K HN 0.265 nan 8.250 nan 0.000 0.438 42 A N 2.023 124.749 122.820 -0.158 0.000 1.884 42 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 42 A C 2.170 179.657 177.584 -0.162 0.000 1.197 42 A CA 1.648 53.590 52.037 -0.158 0.000 0.637 42 A CB -1.048 17.839 19.000 -0.188 0.000 0.827 42 A HN 0.222 nan 8.150 nan 0.000 0.450 43 L N -1.249 119.871 121.223 -0.171 0.000 2.263 43 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 43 L C 2.802 179.602 176.870 -0.116 0.000 1.111 43 L CA 1.281 56.034 54.840 -0.144 0.000 0.773 43 L CB -0.430 41.574 42.059 -0.093 0.000 0.906 43 L HN 0.399 nan 8.230 nan 0.000 0.439 44 R N -0.333 120.104 120.500 -0.105 0.000 2.115 44 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 44 R C 0.729 176.972 176.300 -0.095 0.000 1.111 44 R CA 0.324 56.371 56.100 -0.088 0.000 0.976 44 R CB -0.137 30.119 30.300 -0.073 0.000 0.870 44 R HN 0.474 nan 8.270 nan 0.000 0.445 45 Q N 0.961 120.701 119.800 -0.100 0.000 2.354 45 Q HA -0.068 4.272 4.340 -0.000 0.000 0.310 45 Q C -0.208 175.726 176.000 -0.111 0.000 1.104 45 Q CA 0.807 56.556 55.803 -0.090 0.000 0.968 45 Q CB 0.425 29.106 28.738 -0.095 0.000 1.251 45 Q HN 0.113 nan 8.270 nan 0.000 0.411 46 R N 1.273 121.728 120.500 -0.074 0.000 2.598 46 R HA 0.361 4.701 4.340 -0.000 0.000 0.279 46 R C -0.543 175.741 176.300 -0.027 0.000 0.984 46 R CA -0.953 55.090 56.100 -0.095 0.000 0.999 46 R CB 0.767 31.070 30.300 0.005 0.000 1.114 46 R HN 0.397 nan 8.270 nan 0.000 0.493 47 L N 1.527 122.724 121.223 -0.043 0.000 2.397 47 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 47 L C 1.291 178.313 176.870 0.254 0.000 1.148 47 L CA 0.410 55.270 54.840 0.033 0.000 0.825 47 L CB 0.600 42.606 42.059 -0.088 0.000 1.117 47 L HN 0.750 nan 8.230 nan 0.000 0.456 48 G N 2.811 111.790 108.800 0.298 0.000 2.616 48 G HA2 0.351 4.311 3.960 -0.000 0.000 0.268 48 G HA3 0.351 4.311 3.960 -0.000 0.000 0.268 48 G C -1.920 173.088 174.900 0.181 0.000 1.213 48 G CA -0.836 44.388 45.100 0.207 0.000 0.926 48 G HN 0.541 nan 8.290 nan 0.000 0.523 49 P HA 0.026 nan 4.420 nan 0.000 0.234 49 P C 0.964 178.252 177.300 -0.021 0.000 1.167 49 P CA 0.751 63.855 63.100 0.006 0.000 0.763 49 P CB 0.262 31.941 31.700 -0.035 0.000 0.835 50 E N -2.397 117.768 120.200 -0.058 0.000 2.516 50 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 50 E C 0.785 177.192 176.600 -0.321 0.000 1.069 50 E CA 0.900 57.174 56.400 -0.211 0.000 0.876 50 E CB -0.565 28.939 29.700 -0.327 0.000 0.843 50 E HN 0.480 nan 8.360 nan 0.000 0.530 51 Y N -0.473 119.800 120.300 -0.045 0.000 2.581 51 Y HA 0.153 4.703 4.550 -0.000 0.000 0.271 51 Y C 0.753 176.598 175.900 -0.093 0.000 1.100 51 Y CA -0.580 57.481 58.100 -0.065 0.000 1.281 51 Y CB 0.605 39.037 38.460 -0.047 0.000 1.237 51 Y HN -0.069 nan 8.280 nan 0.000 0.514 52 I N 0.372 120.982 120.570 0.068 0.000 2.779 52 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 52 I C 0.470 176.479 176.117 -0.179 0.000 1.134 52 I CA 0.286 61.557 61.300 -0.048 0.000 1.398 52 I CB 0.619 38.612 38.000 -0.012 0.000 1.404 52 I HN -0.001 nan 8.210 nan 0.000 0.587 53 S N 2.006 117.480 115.700 -0.376 0.000 2.794 53 S HA 0.803 5.273 4.470 -0.000 0.000 0.299 53 S C -0.662 173.677 174.600 -0.434 0.000 1.179 53 S CA -0.647 57.262 58.200 -0.484 0.000 0.838 53 S CB 2.231 64.926 63.200 -0.842 0.000 1.206 53 S HN 0.838 nan 8.310 nan 0.000 0.523 54 S N -0.089 115.484 115.700 -0.213 0.000 2.565 54 S HA 0.840 5.310 4.470 -0.000 0.000 0.269 54 S C -1.446 173.300 174.600 0.243 0.000 1.153 54 S CA -1.051 57.184 58.200 0.058 0.000 0.835 54 S CB 1.806 65.021 63.200 0.024 0.000 1.122 54 S HN 0.689 nan 8.310 nan 0.000 0.462 55 R N -0.353 120.293 120.500 0.244 0.000 2.799 55 R HA 0.593 4.933 4.340 -0.000 0.000 0.270 55 R C -1.516 174.847 176.300 0.105 0.000 1.010 55 R CA -0.892 55.313 56.100 0.176 0.000 0.916 55 R CB 1.518 31.911 30.300 0.155 0.000 1.228 55 R HN 0.584 nan 8.270 nan 0.000 0.469 56 M N 2.241 121.884 119.600 0.072 0.000 2.111 56 M HA 0.406 4.886 4.480 -0.000 0.000 0.351 56 M C -0.725 175.601 176.300 0.044 0.000 1.214 56 M CA -0.853 54.478 55.300 0.052 0.000 1.120 56 M CB 1.000 33.624 32.600 0.040 0.000 1.443 56 M HN 0.730 nan 8.290 nan 0.000 0.429 57 A N 3.730 126.577 122.820 0.045 0.000 2.584 57 A HA 0.396 4.715 4.320 -0.000 0.000 0.239 57 A C 0.934 178.538 177.584 0.033 0.000 1.043 57 A CA 0.320 52.380 52.037 0.038 0.000 0.756 57 A CB -0.494 18.528 19.000 0.037 0.000 0.963 57 A HN 1.044 nan 8.150 nan 0.000 0.511 58 G N 1.399 110.218 108.800 0.032 0.000 2.369 58 G HA2 0.485 4.445 3.960 -0.000 0.000 0.287 58 G HA3 0.485 4.445 3.960 -0.000 0.000 0.287 58 G C 1.331 176.249 174.900 0.030 0.000 1.009 58 G CA 0.509 45.628 45.100 0.032 0.000 1.393 58 G HN 2.345 nan 8.290 nan 0.000 0.432 59 G N 1.663 110.479 108.800 0.027 0.000 2.417 59 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.233 59 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.233 59 G C 1.143 176.057 174.900 0.022 0.000 1.103 59 G CA 0.526 45.640 45.100 0.023 0.000 0.647 59 G HN 1.541 nan 8.290 nan 0.000 0.512 60 G N -0.216 108.598 108.800 0.025 0.000 2.525 60 G HA2 0.518 4.478 3.960 -0.000 0.000 0.276 60 G HA3 0.518 4.478 3.960 -0.000 0.000 0.276 60 G C 0.437 175.352 174.900 0.026 0.000 1.388 60 G CA 0.753 45.868 45.100 0.024 0.000 1.050 60 G HN 0.633 nan 8.290 nan 0.000 0.520 61 Q N -0.891 118.925 119.800 0.026 0.000 2.500 61 Q HA 0.356 4.696 4.340 -0.000 0.000 0.173 61 Q C 0.443 176.464 176.000 0.035 0.000 1.079 61 Q CA -0.438 55.381 55.803 0.027 0.000 0.960 61 Q CB 0.229 28.981 28.738 0.023 0.000 2.832 61 Q HN 0.524 nan 8.270 nan 0.000 0.476 62 K N 0.711 121.131 120.400 0.034 0.000 2.312 62 K HA 0.315 4.635 4.320 -0.000 0.000 0.287 62 K C -1.398 175.237 176.600 0.058 0.000 1.062 62 K CA -0.184 56.129 56.287 0.044 0.000 0.934 62 K CB 0.374 32.892 32.500 0.031 0.000 1.027 62 K HN 0.274 nan 8.250 nan 0.000 0.478 63 V N 5.470 125.436 119.914 0.087 0.000 2.370 63 V HA 0.205 4.325 4.120 -0.000 0.000 0.283 63 V C -0.062 176.134 176.094 0.170 0.000 1.023 63 V CA -0.958 61.410 62.300 0.114 0.000 0.857 63 V CB 1.033 32.924 31.823 0.113 0.000 0.985 63 V HN 0.903 nan 8.190 nan 0.000 0.443 64 C N 5.620 124.999 119.300 0.132 0.000 2.459 64 C HA 0.837 5.297 4.460 -0.000 0.000 0.374 64 C C -0.153 174.956 174.990 0.199 0.000 1.241 64 C CA -0.584 58.493 59.018 0.098 0.000 2.352 64 C CB -0.169 27.601 27.740 0.049 0.000 2.490 64 C HN 0.952 nan 8.230 nan 0.000 0.583 65 Y N -1.129 119.205 120.300 0.057 0.000 2.741 65 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 65 Y C -1.529 174.405 175.900 0.057 0.000 1.226 65 Y CA -1.626 56.506 58.100 0.053 0.000 1.072 65 Y CB 0.398 38.885 38.460 0.046 0.000 1.331 65 Y HN 0.502 nan 8.280 nan 0.000 0.453 66 I N 2.391 123.087 120.570 0.210 0.000 2.378 66 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 66 I C -0.454 175.815 176.117 0.253 0.000 0.992 66 I CA -0.863 60.495 61.300 0.097 0.000 1.154 66 I CB 1.746 39.784 38.000 0.062 0.000 1.315 66 I HN 0.614 nan 8.210 nan 0.000 0.448 67 E N 3.615 123.915 120.200 0.166 0.000 2.415 67 E HA 0.037 4.387 4.350 -0.000 0.000 0.262 67 E C 1.108 177.771 176.600 0.105 0.000 1.038 67 E CA 0.189 56.739 56.400 0.250 0.000 0.921 67 E CB 0.988 30.835 29.700 0.245 0.000 0.950 67 E HN 0.856 nan 8.360 nan 0.000 0.438 68 G N 3.008 111.917 108.800 0.182 0.000 2.553 68 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 68 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 68 G C 1.259 176.225 174.900 0.110 0.000 1.195 68 G CA 1.394 46.579 45.100 0.141 0.000 0.779 68 G HN 0.845 nan 8.290 nan 0.000 0.577 69 H N 0.545 119.672 119.070 0.095 0.000 2.460 69 H HA 0.028 4.584 4.556 -0.000 0.000 0.297 69 H C 2.334 177.715 175.328 0.088 0.000 1.103 69 H CA 1.291 57.391 56.048 0.087 0.000 1.292 69 H CB -0.340 29.467 29.762 0.075 0.000 1.376 69 H HN 0.232 nan 8.280 nan 0.000 0.531 70 R N 0.855 121.060 120.500 -0.493 0.000 2.064 70 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 70 R C 2.822 179.078 176.300 -0.074 0.000 1.144 70 R CA 1.255 57.206 56.100 -0.249 0.000 0.932 70 R CB -0.917 29.287 30.300 -0.159 0.000 0.833 70 R HN 0.285 nan 8.270 nan 0.000 0.429 71 V N 2.095 121.965 119.914 -0.074 0.000 2.380 71 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 71 V C 2.480 178.498 176.094 -0.127 0.000 1.063 71 V CA 1.772 64.014 62.300 -0.095 0.000 1.055 71 V CB -0.560 31.233 31.823 -0.051 0.000 0.657 71 V HN 0.259 nan 8.190 nan 0.000 0.455 72 I N 0.179 120.723 120.570 -0.044 0.000 2.179 72 I HA -0.224 3.945 4.170 -0.000 0.000 0.242 72 I C 2.457 178.562 176.117 -0.021 0.000 1.088 72 I CA 1.611 62.910 61.300 -0.000 0.000 1.357 72 I CB -0.586 37.508 38.000 0.156 0.000 1.051 72 I HN 0.367 nan 8.210 nan 0.000 0.409 73 N N 0.993 119.704 118.700 0.018 0.000 2.120 73 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 73 N C 2.043 177.523 175.510 -0.050 0.000 1.024 73 N CA 1.153 54.222 53.050 0.031 0.000 0.852 73 N CB -0.349 38.179 38.487 0.068 0.000 1.003 73 N HN 0.306 nan 8.380 nan 0.000 0.424 74 L N 1.002 122.164 121.223 -0.101 0.000 2.021 74 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 74 L C 2.446 179.133 176.870 -0.305 0.000 1.074 74 L CA 1.552 56.276 54.840 -0.193 0.000 0.760 74 L CB -0.520 41.386 42.059 -0.256 0.000 0.889 74 L HN 0.145 nan 8.230 nan 0.000 0.433 75 A N -0.020 122.559 122.820 -0.401 0.000 1.858 75 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 75 A C 1.984 179.308 177.584 -0.435 0.000 1.190 75 A CA 1.973 53.635 52.037 -0.624 0.000 0.617 75 A CB -0.762 17.461 19.000 -1.295 0.000 0.827 75 A HN 0.499 nan 8.150 nan 0.000 0.443 76 N N -0.162 118.432 118.700 -0.177 0.000 2.258 76 N HA -0.159 4.581 4.740 -0.000 0.000 0.187 76 N C 1.507 177.060 175.510 0.071 0.000 1.012 76 N CA 1.454 54.600 53.050 0.160 0.000 0.870 76 N CB -0.200 38.441 38.487 0.257 0.000 0.977 76 N HN 0.486 nan 8.380 nan 0.000 0.434 77 E N 0.371 120.532 120.200 -0.066 0.000 2.060 77 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 77 E C 2.065 178.550 176.600 -0.191 0.000 0.974 77 E CA 0.302 56.654 56.400 -0.079 0.000 0.808 77 E CB -0.201 29.449 29.700 -0.082 0.000 0.768 77 E HN 0.226 nan 8.360 nan 0.000 0.453 78 M N -0.361 118.989 119.600 -0.416 0.000 2.108 78 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 78 M C 1.597 177.453 176.300 -0.740 0.000 1.066 78 M CA 1.493 56.355 55.300 -0.730 0.000 1.107 78 M CB -0.592 31.260 32.600 -1.246 0.000 1.356 78 M HN 0.065 nan 8.290 nan 0.000 0.406 79 F N -1.012 118.911 119.950 -0.045 0.000 2.746 79 F HA 0.467 4.994 4.527 -0.000 0.000 0.313 79 F C 1.217 177.101 175.800 0.141 0.000 1.095 79 F CA 0.117 58.164 58.000 0.077 0.000 1.224 79 F CB -0.003 39.076 39.000 0.132 0.000 1.060 79 F HN 0.240 nan 8.300 nan 0.000 0.584 80 G N 0.726 109.688 108.800 0.271 0.000 2.692 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.686 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.686 80 G C 0.158 175.266 174.900 0.347 0.000 1.243 80 G CA -0.379 44.869 45.100 0.245 0.000 0.782 80 G HN 0.429 nan 8.290 nan 0.000 0.625 81 Y N 0.350 120.813 120.300 0.272 0.000 2.228 81 Y HA -0.182 4.368 4.550 -0.000 0.000 0.285 81 Y C 1.857 177.869 175.900 0.188 0.000 1.178 81 Y CA 2.014 60.272 58.100 0.263 0.000 1.202 81 Y CB -0.114 38.439 38.460 0.155 0.000 0.974 81 Y HN 0.715 nan 8.280 nan 0.000 0.527 82 N N 0.241 118.635 118.700 -0.510 0.000 2.275 82 N HA 0.211 4.951 4.740 -0.000 0.000 0.236 82 N C 0.972 176.500 175.510 0.030 0.000 1.154 82 N CA 0.363 53.209 53.050 -0.340 0.000 0.866 82 N CB 0.215 38.335 38.487 -0.612 0.000 1.093 82 N HN 0.480 nan 8.380 nan 0.000 0.515 83 G N -0.604 108.333 108.800 0.229 0.000 3.044 83 G HA2 0.137 4.097 3.960 -0.000 0.000 0.223 83 G HA3 0.137 4.097 3.960 -0.000 0.000 0.223 83 G C -0.038 175.151 174.900 0.482 0.000 1.123 83 G CA -0.322 44.993 45.100 0.358 0.000 0.765 83 G HN 0.397 nan 8.290 nan 0.000 0.546 84 W N -0.908 120.538 121.300 0.243 0.000 3.029 84 W HA 0.818 5.478 4.660 -0.000 0.000 0.339 84 W C -1.155 175.460 176.519 0.161 0.000 1.198 84 W CA -1.828 55.607 57.345 0.150 0.000 1.148 84 W CB 1.093 30.535 29.460 -0.030 0.000 1.451 84 W HN 0.255 nan 8.180 nan 0.000 0.564 85 A N 1.925 124.701 122.820 -0.074 0.000 2.612 85 A HA 0.807 5.127 4.320 -0.000 0.000 0.293 85 A C -1.842 175.751 177.584 0.015 0.000 1.075 85 A CA -0.708 51.105 52.037 -0.373 0.000 0.680 85 A CB 1.695 20.413 19.000 -0.470 0.000 1.279 85 A HN 1.223 nan 8.150 nan 0.000 0.411 86 H N -1.116 117.824 119.070 -0.218 0.000 2.980 86 H HA 0.890 5.446 4.556 -0.000 0.000 0.367 86 H C -0.637 174.670 175.328 -0.035 0.000 1.206 86 H CA -0.268 55.776 56.048 -0.006 0.000 1.126 86 H CB 1.996 31.825 29.762 0.112 0.000 1.838 86 H HN 1.137 nan 8.280 nan 0.000 0.552 87 S N 1.397 117.018 115.700 -0.131 0.000 2.579 87 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 87 S C -1.115 173.427 174.600 -0.096 0.000 1.141 87 S CA -1.068 57.010 58.200 -0.204 0.000 0.843 87 S CB 1.242 64.379 63.200 -0.106 0.000 1.122 87 S HN 0.648 nan 8.310 nan 0.000 0.468 88 I N 2.585 123.099 120.570 -0.093 0.000 2.297 88 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 88 I C 1.124 177.252 176.117 0.019 0.000 1.033 88 I CA -0.495 60.800 61.300 -0.009 0.000 1.253 88 I CB 1.192 39.181 38.000 -0.019 0.000 1.396 88 I HN 0.803 nan 8.210 nan 0.000 0.476 89 T N 4.185 118.780 114.554 0.069 0.000 2.777 89 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 89 T C 0.597 175.335 174.700 0.063 0.000 1.040 89 T CA 1.276 63.408 62.100 0.053 0.000 1.141 89 T CB -0.043 68.867 68.868 0.070 0.000 0.868 89 T HN 0.664 nan 8.240 nan 0.000 0.444 90 Q N -0.217 119.674 119.800 0.152 0.000 2.503 90 Q HA 0.332 4.672 4.340 -0.000 0.000 0.268 90 Q C -2.199 173.940 176.000 0.232 0.000 0.982 90 Q CA -0.650 55.249 55.803 0.160 0.000 0.907 90 Q CB 1.506 30.317 28.738 0.122 0.000 1.467 90 Q HN 0.220 nan 8.270 nan 0.000 0.394 91 Q N 2.787 122.660 119.800 0.122 0.000 2.304 91 Q HA 0.531 4.871 4.340 -0.000 0.000 0.270 91 Q C -1.881 174.148 176.000 0.048 0.000 1.035 91 Q CA -0.570 55.270 55.803 0.060 0.000 0.781 91 Q CB 1.618 30.352 28.738 -0.006 0.000 1.261 91 Q HN 0.588 nan 8.270 nan 0.000 0.444 92 N N 2.472 121.199 118.700 0.045 0.000 2.346 92 N HA 0.327 5.067 4.740 -0.000 0.000 0.289 92 N C -1.633 173.852 175.510 -0.042 0.000 1.027 92 N CA -0.490 52.579 53.050 0.032 0.000 0.864 92 N CB 2.056 40.606 38.487 0.106 0.000 1.370 92 N HN 0.361 nan 8.380 nan 0.000 0.481 93 V N 3.972 123.851 119.914 -0.059 0.000 2.381 93 V HA 0.044 4.164 4.120 -0.000 0.000 0.257 93 V C 0.754 176.800 176.094 -0.080 0.000 1.057 93 V CA -0.116 62.113 62.300 -0.118 0.000 1.013 93 V CB 0.571 32.334 31.823 -0.101 0.000 1.069 93 V HN 0.760 nan 8.190 nan 0.000 0.484 94 D N 4.129 124.455 120.400 -0.123 0.000 2.104 94 D HA -0.056 4.584 4.640 -0.000 0.000 0.194 94 D C 0.326 176.709 176.300 0.138 0.000 0.994 94 D CA 1.974 55.990 54.000 0.026 0.000 0.830 94 D CB 0.141 41.006 40.800 0.108 0.000 0.959 94 D HN 0.619 nan 8.370 nan 0.000 0.452 95 F N -3.073 116.908 119.950 0.053 0.000 2.741 95 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 95 F C -1.526 174.308 175.800 0.055 0.000 1.149 95 F CA -1.341 56.694 58.000 0.059 0.000 0.930 95 F CB 1.381 40.430 39.000 0.080 0.000 1.312 95 F HN -0.363 nan 8.300 nan 0.000 0.450 96 V N 2.287 122.424 119.914 0.371 0.000 2.629 96 V HA 0.307 4.427 4.120 -0.000 0.000 0.263 96 V C -1.433 174.874 176.094 0.354 0.000 0.959 96 V CA -0.528 61.935 62.300 0.273 0.000 0.869 96 V CB 0.934 32.792 31.823 0.059 0.000 1.060 96 V HN 0.770 nan 8.190 nan 0.000 0.474 97 D N 2.997 123.680 120.400 0.472 0.000 2.193 97 D HA 0.570 5.210 4.640 -0.000 0.000 0.249 97 D C -0.523 176.016 176.300 0.399 0.000 1.034 97 D CA -0.369 53.821 54.000 0.317 0.000 0.902 97 D CB 2.958 43.831 40.800 0.122 0.000 1.182 97 D HN 0.328 nan 8.370 nan 0.000 0.436 98 L N 2.438 123.796 121.223 0.226 0.000 2.318 98 L HA 0.342 4.682 4.340 -0.000 0.000 0.277 98 L C -1.243 175.605 176.870 -0.036 0.000 1.008 98 L CA -0.461 54.435 54.840 0.093 0.000 0.846 98 L CB 0.594 42.691 42.059 0.064 0.000 1.220 98 L HN 0.128 nan 8.230 nan 0.000 0.423 99 N N 5.698 124.364 118.700 -0.056 0.000 2.511 99 N HA 0.263 5.003 4.740 -0.000 0.000 0.249 99 N C -0.812 174.676 175.510 -0.037 0.000 0.971 99 N CA -0.205 52.782 53.050 -0.105 0.000 0.938 99 N CB 1.073 39.388 38.487 -0.287 0.000 1.131 99 N HN 0.711 nan 8.380 nan 0.000 0.505 100 N N 1.341 120.005 118.700 -0.060 0.000 2.607 100 N HA -0.259 4.481 4.740 -0.000 0.000 0.285 100 N C 0.702 176.167 175.510 -0.075 0.000 1.151 100 N CA 1.190 54.208 53.050 -0.053 0.000 0.749 100 N CB -1.480 36.991 38.487 -0.026 0.000 0.923 100 N HN 0.804 nan 8.380 nan 0.000 0.552 101 G N 0.008 108.721 108.800 -0.144 0.000 2.205 101 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 -0.011 174.720 174.900 -0.282 0.000 0.977 101 G CA 1.298 46.276 45.100 -0.203 0.000 0.652 101 G HN 0.837 nan 8.290 nan 0.000 0.539 102 K N -0.628 119.647 120.400 -0.207 0.000 2.207 102 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 102 K C -0.751 175.791 176.600 -0.097 0.000 0.941 102 K CA -0.777 55.439 56.287 -0.118 0.000 0.825 102 K CB 1.362 33.908 32.500 0.076 0.000 1.119 102 K HN 0.075 nan 8.250 nan 0.000 0.430 103 F N 1.845 121.870 119.950 0.124 0.000 2.436 103 F HA 0.320 4.847 4.527 -0.000 0.000 0.340 103 F C -0.493 175.376 175.800 0.115 0.000 1.113 103 F CA -0.824 57.291 58.000 0.192 0.000 1.022 103 F CB 0.972 40.027 39.000 0.092 0.000 1.128 103 F HN 0.362 nan 8.300 nan 0.000 0.466 104 Y N 2.804 123.321 120.300 0.362 0.000 2.464 104 Y HA 0.527 5.077 4.550 -0.000 0.000 0.326 104 Y C -0.496 175.663 175.900 0.432 0.000 0.969 104 Y CA -1.213 57.089 58.100 0.337 0.000 1.270 104 Y CB 1.157 39.794 38.460 0.296 0.000 1.103 104 Y HN 0.162 nan 8.280 nan 0.000 0.491 105 V N 2.441 122.518 119.914 0.272 0.000 2.459 105 V HA 0.840 4.960 4.120 -0.000 0.000 0.295 105 V C 0.283 176.112 176.094 -0.442 0.000 1.029 105 V CA -0.863 61.382 62.300 -0.091 0.000 0.874 105 V CB 1.942 33.695 31.823 -0.117 0.000 0.985 105 V HN 0.860 nan 8.190 nan 0.000 0.438 106 G N 3.204 111.271 108.800 -1.221 0.000 2.557 106 G HA2 0.649 4.609 3.960 -0.000 0.000 0.310 106 G HA3 0.649 4.609 3.960 -0.000 0.000 0.310 106 G C -1.323 173.100 174.900 -0.795 0.000 1.328 106 G CA -0.391 44.117 45.100 -0.987 0.000 0.945 106 G HN 0.546 nan 8.290 nan 0.000 0.494 107 V N 1.414 120.788 119.914 -0.899 0.000 2.789 107 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 107 V C 0.096 175.570 176.094 -1.034 0.000 1.073 107 V CA -0.860 60.999 62.300 -0.734 0.000 0.921 107 V CB 1.776 33.329 31.823 -0.449 0.000 1.009 107 V HN 1.162 nan 8.190 nan 0.000 0.426 108 C N 2.240 121.214 119.300 -0.542 0.000 2.634 108 C HA 1.035 5.495 4.460 -0.000 0.000 0.313 108 C C -0.075 174.747 174.990 -0.280 0.000 1.198 108 C CA -0.572 58.231 59.018 -0.359 0.000 1.605 108 C CB 0.681 28.380 27.740 -0.067 0.000 2.196 108 C HN 1.377 nan 8.230 nan 0.000 0.486 109 A N 1.900 124.513 122.820 -0.345 0.000 2.486 109 A HA 0.837 5.157 4.320 -0.000 0.000 0.300 109 A C -1.379 175.969 177.584 -0.392 0.000 1.048 109 A CA -0.354 51.538 52.037 -0.242 0.000 0.696 109 A CB 0.813 19.745 19.000 -0.114 0.000 1.278 109 A HN 0.819 nan 8.150 nan 0.000 0.405 110 F N 1.881 121.851 119.950 0.033 0.000 2.361 110 F HA 0.519 5.046 4.527 -0.000 0.000 0.364 110 F C 0.159 175.990 175.800 0.051 0.000 1.117 110 F CA -0.440 57.588 58.000 0.047 0.000 1.071 110 F CB 1.885 40.906 39.000 0.036 0.000 1.188 110 F HN 0.291 nan 8.300 nan 0.000 0.464 111 V N 4.110 124.133 119.914 0.182 0.000 2.581 111 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 111 V C -0.314 175.902 176.094 0.203 0.000 1.041 111 V CA -1.024 61.383 62.300 0.179 0.000 0.907 111 V CB 2.049 33.989 31.823 0.196 0.000 0.994 111 V HN 0.666 nan 8.190 nan 0.000 0.442 112 R N 2.498 123.113 120.500 0.192 0.000 2.476 112 R HA 0.703 5.042 4.340 -0.000 0.000 0.305 112 R C -1.688 174.770 176.300 0.263 0.000 0.965 112 R CA -0.359 55.861 56.100 0.201 0.000 0.867 112 R CB 1.930 32.298 30.300 0.113 0.000 1.176 112 R HN 0.598 nan 8.270 nan 0.000 0.447 113 V N 3.869 123.990 119.914 0.344 0.000 2.532 113 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 113 V C -0.216 176.155 176.094 0.462 0.000 1.041 113 V CA -0.644 61.928 62.300 0.454 0.000 0.926 113 V CB 1.571 33.744 31.823 0.583 0.000 0.992 113 V HN 0.735 nan 8.190 nan 0.000 0.457 114 Q N 2.961 123.029 119.800 0.447 0.000 2.331 114 Q HA 0.615 4.955 4.340 -0.000 0.000 0.272 114 Q C -1.660 174.578 176.000 0.397 0.000 1.062 114 Q CA -0.675 55.382 55.803 0.425 0.000 0.806 114 Q CB 2.290 31.256 28.738 0.379 0.000 1.312 114 Q HN 0.719 nan 8.270 nan 0.000 0.431 115 L N 2.863 124.201 121.223 0.191 0.000 2.454 115 L HA 0.315 4.655 4.340 -0.000 0.000 0.256 115 L C 1.457 178.083 176.870 -0.408 0.000 1.136 115 L CA -0.386 54.430 54.840 -0.039 0.000 0.804 115 L CB 0.643 42.635 42.059 -0.113 0.000 1.181 115 L HN 0.761 nan 8.230 nan 0.000 0.469 116 K N -0.084 119.934 120.400 -0.636 0.000 2.442 116 K HA -0.152 4.168 4.320 -0.000 0.000 0.198 116 K C 0.684 176.806 176.600 -0.796 0.000 1.044 116 K CA 1.438 56.982 56.287 -1.239 0.000 0.948 116 K CB -0.216 31.899 32.500 -0.642 0.000 0.762 116 K HN 0.716 nan 8.250 nan 0.000 0.472 117 D N -0.497 119.619 120.400 -0.474 0.000 2.349 117 D HA 0.062 4.702 4.640 -0.000 0.000 0.214 117 D C 1.169 177.379 176.300 -0.150 0.000 1.063 117 D CA 0.632 54.466 54.000 -0.276 0.000 0.847 117 D CB 0.554 41.283 40.800 -0.118 0.000 0.933 117 D HN 0.397 nan 8.370 nan 0.000 0.513 118 G N 0.296 109.002 108.800 -0.158 0.000 2.259 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 118 G C 0.355 175.325 174.900 0.118 0.000 1.001 118 G CA 0.229 45.323 45.100 -0.010 0.000 0.627 118 G HN 0.562 nan 8.290 nan 0.000 0.501 119 S N 0.761 116.498 115.700 0.061 0.000 2.558 119 S HA 0.523 4.993 4.470 -0.000 0.000 0.287 119 S C -0.032 174.640 174.600 0.120 0.000 1.321 119 S CA 0.931 59.142 58.200 0.018 0.000 1.048 119 S CB 0.078 63.344 63.200 0.109 0.000 0.844 119 S HN 1.720 nan 8.310 nan 0.000 0.512 120 Y N 0.893 121.141 120.300 -0.087 0.000 2.656 120 Y HA 0.714 5.264 4.550 -0.000 0.000 0.334 120 Y C -1.257 174.381 175.900 -0.435 0.000 1.179 120 Y CA -1.288 56.767 58.100 -0.075 0.000 1.050 120 Y CB 0.765 39.224 38.460 -0.001 0.000 1.308 120 Y HN 0.728 nan 8.280 nan 0.000 0.456 121 H N 0.035 119.221 119.070 0.193 0.000 3.029 121 H HA 0.516 5.072 4.556 -0.000 0.000 0.358 121 H C -1.685 173.731 175.328 0.147 0.000 1.129 121 H CA -0.933 55.132 56.048 0.028 0.000 1.230 121 H CB 2.482 32.049 29.762 -0.326 0.000 1.827 121 H HN 0.802 nan 8.280 nan 0.000 0.530 122 E N 2.657 123.018 120.200 0.268 0.000 2.293 122 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 122 E C -1.528 175.187 176.600 0.191 0.000 0.879 122 E CA -0.701 55.831 56.400 0.222 0.000 0.756 122 E CB 2.223 32.043 29.700 0.199 0.000 1.208 122 E HN 0.555 nan 8.360 nan 0.000 0.428 123 D N 1.673 122.184 120.400 0.184 0.000 2.626 123 D HA 0.327 4.967 4.640 -0.000 0.000 0.278 123 D C -1.160 175.204 176.300 0.106 0.000 1.211 123 D CA -0.421 53.666 54.000 0.146 0.000 0.903 123 D CB 2.373 43.225 40.800 0.087 0.000 1.408 123 D HN 0.275 nan 8.370 nan 0.000 0.454 124 V N 0.145 120.068 119.914 0.015 0.000 2.539 124 V HA 0.816 4.936 4.120 -0.000 0.000 0.292 124 V C 0.852 176.869 176.094 -0.129 0.000 1.045 124 V CA -0.593 61.570 62.300 -0.228 0.000 0.945 124 V CB 1.273 32.949 31.823 -0.245 0.000 0.993 124 V HN 0.581 nan 8.190 nan 0.000 0.464 125 G N 1.522 110.218 108.800 -0.174 0.000 2.498 125 G HA2 0.640 4.600 3.960 -0.000 0.000 0.312 125 G HA3 0.640 4.600 3.960 -0.000 0.000 0.312 125 G C -2.148 172.740 174.900 -0.020 0.000 1.230 125 G CA -0.558 44.509 45.100 -0.056 0.000 0.968 125 G HN 0.557 nan 8.290 nan 0.000 0.481 126 Y N -0.196 120.037 120.300 -0.111 0.000 2.421 126 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 126 Y C 0.317 176.166 175.900 -0.085 0.000 0.996 126 Y CA -0.525 57.511 58.100 -0.106 0.000 1.046 126 Y CB 2.433 40.845 38.460 -0.081 0.000 1.226 126 Y HN 0.806 nan 8.280 nan 0.000 0.445 127 G N 2.954 111.520 108.800 -0.390 0.000 2.448 127 G HA2 0.652 4.612 3.960 -0.000 0.000 0.324 127 G HA3 0.652 4.612 3.960 -0.000 0.000 0.324 127 G C -1.937 172.829 174.900 -0.222 0.000 1.203 127 G CA -0.731 44.233 45.100 -0.228 0.000 0.954 127 G HN 0.549 nan 8.290 nan 0.000 0.480 128 V N -0.014 119.853 119.914 -0.079 0.000 2.971 128 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 128 V C -0.380 175.694 176.094 -0.033 0.000 1.130 128 V CA -0.938 61.345 62.300 -0.027 0.000 0.964 128 V CB 2.083 33.962 31.823 0.093 0.000 1.029 128 V HN 0.921 nan 8.190 nan 0.000 0.427 129 S N 1.425 117.110 115.700 -0.025 0.000 2.706 129 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 129 S C -0.196 174.376 174.600 -0.048 0.000 1.163 129 S CA -0.500 57.679 58.200 -0.035 0.000 1.042 129 S CB 1.387 64.563 63.200 -0.040 0.000 1.079 129 S HN 0.855 nan 8.310 nan 0.000 0.474 130 E N 2.991 123.118 120.200 -0.121 0.000 2.562 130 E HA 0.214 4.564 4.350 -0.000 0.000 0.214 130 E C 1.270 177.525 176.600 -0.575 0.000 0.979 130 E CA 0.087 56.269 56.400 -0.364 0.000 1.002 130 E CB 0.953 30.524 29.700 -0.215 0.000 1.048 130 E HN 0.710 nan 8.360 nan 0.000 0.488 131 G N 1.430 110.068 108.800 -0.270 0.000 2.805 131 G HA2 0.146 4.106 3.960 -0.000 0.000 0.214 131 G HA3 0.146 4.106 3.960 -0.000 0.000 0.214 131 G C 0.627 175.465 174.900 -0.103 0.000 1.220 131 G CA -0.430 44.549 45.100 -0.200 0.000 0.854 131 G HN 0.009 nan 8.290 nan 0.000 0.623 132 L N 0.623 121.827 121.223 -0.031 0.000 3.561 132 L HA -0.196 4.144 4.340 -0.000 0.000 0.450 132 L C 1.489 178.412 176.870 0.089 0.000 1.220 132 L CA 0.496 55.358 54.840 0.037 0.000 0.729 132 L CB 0.290 42.385 42.059 0.060 0.000 0.934 132 L HN 0.301 nan 8.230 nan 0.000 0.801 133 K N 0.533 120.985 120.400 0.087 0.000 2.352 133 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 133 K C 0.679 177.427 176.600 0.246 0.000 1.038 133 K CA 0.116 56.448 56.287 0.075 0.000 1.023 133 K CB 0.489 33.005 32.500 0.026 0.000 0.840 133 K HN 0.542 nan 8.250 nan 0.000 0.519 134 S N 1.340 117.183 115.700 0.238 0.000 2.465 134 S HA 0.111 4.581 4.470 -0.000 0.000 0.279 134 S C 0.862 175.587 174.600 0.209 0.000 1.201 134 S CA -0.463 57.869 58.200 0.221 0.000 1.053 134 S CB 1.250 64.507 63.200 0.095 0.000 0.953 134 S HN 0.166 nan 8.310 nan 0.000 0.488 135 K N 4.624 125.048 120.400 0.041 0.000 2.025 135 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 135 K C 2.149 178.589 176.600 -0.268 0.000 1.049 135 K CA 1.406 57.350 56.287 -0.571 0.000 0.933 135 K CB -0.560 31.431 32.500 -0.849 0.000 0.714 135 K HN 0.742 nan 8.250 nan 0.000 0.438 136 A N 1.097 123.836 122.820 -0.135 0.000 1.859 136 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 136 A C 2.026 179.567 177.584 -0.072 0.000 1.198 136 A CA 1.720 53.702 52.037 -0.093 0.000 0.629 136 A CB -0.862 18.109 19.000 -0.049 0.000 0.830 136 A HN 0.304 nan 8.150 nan 0.000 0.446 137 L N -0.055 121.146 121.223 -0.037 0.000 2.127 137 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 137 L C 2.777 179.625 176.870 -0.035 0.000 1.089 137 L CA 2.001 56.827 54.840 -0.024 0.000 0.757 137 L CB -0.735 41.325 42.059 0.002 0.000 0.899 137 L HN 0.329 nan 8.230 nan 0.000 0.434 138 S N -0.922 114.752 115.700 -0.043 0.000 2.368 138 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 138 S C 1.941 176.487 174.600 -0.091 0.000 1.029 138 S CA 0.949 59.121 58.200 -0.048 0.000 0.988 138 S CB -0.185 63.003 63.200 -0.020 0.000 0.838 138 S HN 0.306 nan 8.310 nan 0.000 0.462 139 L N 1.197 122.346 121.223 -0.124 0.000 2.005 139 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 139 L C 2.683 179.492 176.870 -0.102 0.000 1.072 139 L CA 1.517 56.280 54.840 -0.129 0.000 0.744 139 L CB -0.610 41.366 42.059 -0.138 0.000 0.895 139 L HN 0.381 nan 8.230 nan 0.000 0.433 140 E N 0.522 120.673 120.200 -0.080 0.000 2.114 140 E HA -0.323 4.027 4.350 -0.000 0.000 0.199 140 E C 2.246 178.811 176.600 -0.060 0.000 1.008 140 E CA 1.661 58.024 56.400 -0.061 0.000 0.810 140 E CB 0.020 29.693 29.700 -0.045 0.000 0.739 140 E HN 0.246 nan 8.360 nan 0.000 0.456 141 K N 0.002 120.365 120.400 -0.060 0.000 2.001 141 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 141 K C 2.123 178.676 176.600 -0.079 0.000 1.048 141 K CA 1.161 57.414 56.287 -0.057 0.000 0.932 141 K CB -0.266 32.205 32.500 -0.048 0.000 0.715 141 K HN 0.193 nan 8.250 nan 0.000 0.437 142 A N 1.845 124.600 122.820 -0.107 0.000 1.902 142 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 142 A C 2.172 179.654 177.584 -0.170 0.000 1.181 142 A CA 1.364 53.306 52.037 -0.158 0.000 0.623 142 A CB -0.428 18.447 19.000 -0.209 0.000 0.818 142 A HN 0.343 nan 8.150 nan 0.000 0.443 143 R N -0.143 120.272 120.500 -0.141 0.000 2.070 143 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 143 R C 2.227 178.475 176.300 -0.087 0.000 1.137 143 R CA 1.628 57.655 56.100 -0.122 0.000 0.945 143 R CB -0.394 29.849 30.300 -0.096 0.000 0.845 143 R HN 0.504 nan 8.270 nan 0.000 0.430 144 K N 0.847 121.209 120.400 -0.063 0.000 2.057 144 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 144 K C 2.107 178.690 176.600 -0.028 0.000 1.049 144 K CA 1.424 57.692 56.287 -0.032 0.000 0.931 144 K CB -0.072 32.416 32.500 -0.019 0.000 0.714 144 K HN 0.272 nan 8.250 nan 0.000 0.440 145 E N 0.617 120.787 120.200 -0.050 0.000 2.051 145 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 145 E C 2.090 178.658 176.600 -0.054 0.000 0.991 145 E CA 1.010 57.382 56.400 -0.046 0.000 0.799 145 E CB -0.116 29.548 29.700 -0.060 0.000 0.748 145 E HN 0.329 nan 8.360 nan 0.000 0.449 146 A N 0.760 123.518 122.820 -0.104 0.000 1.903 146 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 146 A C 2.466 180.011 177.584 -0.065 0.000 1.191 146 A CA 1.683 53.643 52.037 -0.127 0.000 0.638 146 A CB -0.923 17.941 19.000 -0.226 0.000 0.823 146 A HN 0.151 nan 8.150 nan 0.000 0.451 147 V N -0.527 119.366 119.914 -0.036 0.000 2.223 147 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 147 V C 2.769 178.903 176.094 0.066 0.000 1.045 147 V CA 2.616 64.928 62.300 0.021 0.000 1.000 147 V CB -1.362 30.485 31.823 0.038 0.000 0.635 147 V HN 0.630 nan 8.190 nan 0.000 0.445 148 T N -0.452 114.141 114.554 0.065 0.000 2.699 148 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 148 T C 1.702 176.443 174.700 0.068 0.000 1.036 148 T CA 2.034 64.184 62.100 0.085 0.000 1.147 148 T CB -0.474 68.438 68.868 0.073 0.000 0.862 148 T HN 0.601 nan 8.240 nan 0.000 0.446 149 D N 0.510 120.931 120.400 0.035 0.000 2.178 149 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 149 D C 2.204 178.528 176.300 0.039 0.000 0.980 149 D CA 1.261 55.279 54.000 0.030 0.000 0.842 149 D CB -0.563 40.245 40.800 0.014 0.000 0.948 149 D HN 0.407 nan 8.370 nan 0.000 0.472 150 G N 0.260 109.083 108.800 0.038 0.000 2.404 150 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 150 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 150 G C 1.468 176.432 174.900 0.106 0.000 1.189 150 G CA 0.717 45.846 45.100 0.048 0.000 0.789 150 G HN 0.346 nan 8.290 nan 0.000 0.533 151 L N 0.874 122.187 121.223 0.151 0.000 2.043 151 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 151 L C 2.577 179.532 176.870 0.142 0.000 1.075 151 L CA 2.019 56.978 54.840 0.199 0.000 0.752 151 L CB -0.596 41.592 42.059 0.215 0.000 0.891 151 L HN 0.152 nan 8.230 nan 0.000 0.432 152 K N -0.817 119.642 120.400 0.099 0.000 2.025 152 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 152 K C 2.228 178.862 176.600 0.056 0.000 1.049 152 K CA 1.526 57.854 56.287 0.069 0.000 0.933 152 K CB -0.194 32.343 32.500 0.063 0.000 0.714 152 K HN 0.310 nan 8.250 nan 0.000 0.438 153 R N 0.298 120.830 120.500 0.054 0.000 2.152 153 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 153 R C 2.236 178.553 176.300 0.029 0.000 1.117 153 R CA 1.094 57.214 56.100 0.034 0.000 0.981 153 R CB -0.169 30.149 30.300 0.031 0.000 0.870 153 R HN 0.196 nan 8.270 nan 0.000 0.451 154 A N 0.776 123.639 122.820 0.071 0.000 1.872 154 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 154 A C 2.042 179.647 177.584 0.035 0.000 1.187 154 A CA 0.837 52.921 52.037 0.079 0.000 0.614 154 A CB -0.356 18.748 19.000 0.173 0.000 0.826 154 A HN 0.176 nan 8.150 nan 0.000 0.442 155 L N -0.757 120.539 121.223 0.121 0.000 2.275 155 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 155 L C 2.655 179.576 176.870 0.086 0.000 1.119 155 L CA 0.808 55.770 54.840 0.202 0.000 0.790 155 L CB -0.365 41.792 42.059 0.164 0.000 0.919 155 L HN 0.342 nan 8.230 nan 0.000 0.443 156 R N -0.709 119.785 120.500 -0.010 0.000 2.152 156 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 156 R C 2.338 178.555 176.300 -0.139 0.000 1.117 156 R CA 1.261 57.326 56.100 -0.058 0.000 0.981 156 R CB -0.289 29.976 30.300 -0.058 0.000 0.870 156 R HN 0.268 nan 8.270 nan 0.000 0.451 157 S N 0.306 115.833 115.700 -0.288 0.000 2.442 157 S HA -0.072 4.398 4.470 -0.000 0.000 0.236 157 S C 1.266 175.488 174.600 -0.630 0.000 1.007 157 S CA 0.987 58.842 58.200 -0.575 0.000 0.965 157 S CB -0.135 62.476 63.200 -0.981 0.000 0.773 157 S HN 0.276 nan 8.310 nan 0.000 0.504 158 F N 1.372 121.181 119.950 -0.235 0.000 2.661 158 F HA 0.286 4.813 4.527 -0.000 0.000 0.298 158 F C 1.553 177.318 175.800 -0.058 0.000 1.137 158 F CA 0.316 58.272 58.000 -0.074 0.000 1.454 158 F CB 0.235 39.305 39.000 0.116 0.000 1.103 158 F HN 0.326 nan 8.300 nan 0.000 0.577 159 G N -0.546 108.283 108.800 0.048 0.000 2.369 159 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.307 159 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.307 159 G C -0.177 174.676 174.900 -0.078 0.000 1.327 159 G CA -0.624 44.465 45.100 -0.018 0.000 0.963 159 G HN -0.139 nan 8.290 nan 0.000 0.590 160 N N 0.017 118.648 118.700 -0.116 0.000 2.120 160 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 160 N C 2.611 178.002 175.510 -0.200 0.000 1.024 160 N CA 1.735 54.678 53.050 -0.178 0.000 0.852 160 N CB -0.382 37.988 38.487 -0.195 0.000 1.003 160 N HN 0.906 nan 8.380 nan 0.000 0.424 161 A N 0.648 123.359 122.820 -0.182 0.000 2.194 161 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 161 A C 1.861 179.293 177.584 -0.253 0.000 1.162 161 A CA 0.962 52.862 52.037 -0.229 0.000 0.674 161 A CB -0.389 18.480 19.000 -0.219 0.000 0.789 161 A HN 0.263 nan 8.150 nan 0.000 0.470 162 L N -2.377 118.739 121.223 -0.178 0.000 2.959 162 L HA 0.364 4.704 4.340 -0.000 0.000 0.259 162 L C 1.298 178.095 176.870 -0.122 0.000 1.185 162 L CA 0.477 55.228 54.840 -0.147 0.000 0.998 162 L CB 0.583 42.619 42.059 -0.038 0.000 1.337 162 L HN 0.492 nan 8.230 nan 0.000 0.555 163 G N 0.104 108.813 108.800 -0.153 0.000 2.205 163 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.180 163 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.180 163 G C 0.661 175.484 174.900 -0.128 0.000 1.004 163 G CA 0.208 45.233 45.100 -0.126 0.000 0.670 163 G HN 0.299 nan 8.290 nan 0.000 0.496 164 N N 0.659 119.275 118.700 -0.140 0.000 2.453 164 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 164 N C 2.379 177.782 175.510 -0.178 0.000 1.041 164 N CA 2.262 55.233 53.050 -0.132 0.000 0.900 164 N CB -0.566 37.851 38.487 -0.118 0.000 0.961 164 N HN 0.873 nan 8.380 nan 0.000 0.443 165 C N -1.505 117.615 119.300 -0.300 0.000 2.475 165 C HA 0.205 4.665 4.460 -0.000 0.000 0.279 165 C C 2.387 177.138 174.990 -0.397 0.000 1.322 165 C CA -0.513 58.199 59.018 -0.510 0.000 1.734 165 C CB -1.466 25.660 27.740 -1.023 0.000 2.005 165 C HN 0.348 nan 8.230 nan 0.000 0.495 166 I N 1.508 121.941 120.570 -0.227 0.000 2.576 166 I HA -0.193 3.977 4.170 -0.000 0.000 0.263 166 I C 2.112 178.274 176.117 0.076 0.000 1.183 166 I CA 1.486 62.805 61.300 0.032 0.000 1.432 166 I CB -0.222 37.802 38.000 0.040 0.000 1.100 166 I HN 0.406 nan 8.210 nan 0.000 0.452 167 L N -1.120 120.110 121.223 0.012 0.000 2.298 167 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 167 L C 0.807 177.707 176.870 0.050 0.000 1.084 167 L CA 0.003 54.861 54.840 0.030 0.000 0.816 167 L CB -0.525 41.534 42.059 -0.001 0.000 0.967 167 L HN 0.054 nan 8.230 nan 0.000 0.460 168 D N 1.398 121.823 120.400 0.042 0.000 2.451 168 D HA -0.058 4.582 4.640 -0.000 0.000 0.254 168 D C 0.884 177.265 176.300 0.134 0.000 1.204 168 D CA 0.487 54.531 54.000 0.073 0.000 0.896 168 D CB 1.054 41.889 40.800 0.058 0.000 1.136 168 D HN 0.108 nan 8.370 nan 0.000 0.499 169 K N 2.699 123.149 120.400 0.083 0.000 2.026 169 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 169 K C 1.333 177.975 176.600 0.070 0.000 1.048 169 K CA 0.985 57.313 56.287 0.069 0.000 0.929 169 K CB 0.150 32.675 32.500 0.042 0.000 0.713 169 K HN 0.457 nan 8.250 nan 0.000 0.439 170 D N 0.322 120.765 120.400 0.071 0.000 2.158 170 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 170 D C 1.829 178.181 176.300 0.087 0.000 0.995 170 D CA 1.227 55.264 54.000 0.061 0.000 0.846 170 D CB -0.271 40.563 40.800 0.057 0.000 0.941 170 D HN 0.225 nan 8.370 nan 0.000 0.456 171 Y N 1.718 122.014 120.300 -0.007 0.000 2.145 171 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 171 Y C 2.288 178.184 175.900 -0.006 0.000 1.145 171 Y CA 1.189 59.284 58.100 -0.008 0.000 1.148 171 Y CB -0.554 37.899 38.460 -0.011 0.000 0.981 171 Y HN -0.114 nan 8.280 nan 0.000 0.507 172 L N 0.001 121.195 121.223 -0.047 0.000 1.989 172 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 172 L C 2.692 179.466 176.870 -0.161 0.000 1.071 172 L CA 1.897 56.643 54.840 -0.156 0.000 0.749 172 L CB -0.635 41.424 42.059 -0.000 0.000 0.890 172 L HN 0.175 nan 8.230 nan 0.000 0.431 173 R N -0.392 120.060 120.500 -0.080 0.000 2.103 173 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 173 R C 2.311 178.553 176.300 -0.095 0.000 1.142 173 R CA 1.726 57.786 56.100 -0.066 0.000 0.960 173 R CB -0.529 29.753 30.300 -0.031 0.000 0.858 173 R HN 0.278 nan 8.270 nan 0.000 0.439 174 S N 0.886 116.515 115.700 -0.118 0.000 2.500 174 S HA -0.019 4.451 4.470 -0.000 0.000 0.239 174 S C 1.780 176.272 174.600 -0.179 0.000 0.989 174 S CA 0.684 58.811 58.200 -0.122 0.000 0.951 174 S CB -0.035 63.109 63.200 -0.094 0.000 0.759 174 S HN 0.237 nan 8.310 nan 0.000 0.523 175 L N 1.106 122.174 121.223 -0.259 0.000 2.202 175 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 175 L C 2.048 178.832 176.870 -0.144 0.000 1.083 175 L CA 0.582 55.269 54.840 -0.254 0.000 0.790 175 L CB -0.376 41.468 42.059 -0.358 0.000 0.942 175 L HN 0.249 nan 8.230 nan 0.000 0.452 176 N N 0.736 119.367 118.700 -0.116 0.000 2.188 176 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 176 N C 1.173 176.646 175.510 -0.061 0.000 1.018 176 N CA 1.073 54.079 53.050 -0.074 0.000 0.858 176 N CB -0.156 38.296 38.487 -0.057 0.000 0.989 176 N HN 0.313 nan 8.380 nan 0.000 0.426 177 K N 0.735 121.097 120.400 -0.063 0.000 2.699 177 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 177 K C 0.125 176.697 176.600 -0.047 0.000 1.008 177 K CA 0.229 56.488 56.287 -0.048 0.000 1.100 177 K CB 0.021 32.495 32.500 -0.043 0.000 0.878 177 K HN 0.149 nan 8.250 nan 0.000 0.496 178 L N 0.614 121.805 121.223 -0.054 0.000 2.341 178 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 178 L C -2.339 174.507 176.870 -0.041 0.000 1.009 178 L CA -2.643 52.168 54.840 -0.048 0.000 0.819 178 L CB 1.764 43.788 42.059 -0.058 0.000 1.323 178 L HN -0.198 nan 8.230 nan 0.000 0.425 179 P HA 0.025 nan 4.420 nan 0.000 0.258 179 P C -0.594 176.687 177.300 -0.033 0.000 1.214 179 P CA -0.317 62.766 63.100 -0.029 0.000 0.872 179 P CB 0.037 31.722 31.700 -0.025 0.000 0.890 180 R N 4.278 124.759 120.500 -0.032 0.000 2.808 180 R HA -0.039 4.301 4.340 -0.000 0.000 0.248 180 R C 0.679 176.961 176.300 -0.031 0.000 1.539 180 R CA 0.297 56.377 56.100 -0.034 0.000 1.071 180 R CB -0.737 29.544 30.300 -0.031 0.000 1.172 180 R HN 0.581 nan 8.270 nan 0.000 0.579 181 Q N 0.593 120.372 119.800 -0.034 0.000 2.540 181 Q HA 0.027 4.367 4.340 -0.000 0.000 0.256 181 Q C -0.386 175.595 176.000 -0.033 0.000 1.084 181 Q CA -0.242 55.541 55.803 -0.033 0.000 0.956 181 Q CB 0.556 29.271 28.738 -0.038 0.000 1.303 181 Q HN 0.221 nan 8.270 nan 0.000 0.509 182 L N 1.680 122.886 121.223 -0.029 0.000 2.343 182 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 182 L C -2.237 174.615 176.870 -0.030 0.000 1.056 182 L CA -2.056 52.768 54.840 -0.026 0.000 0.804 182 L CB 0.733 42.780 42.059 -0.021 0.000 1.203 182 L HN 0.648 nan 8.230 nan 0.000 0.440 183 P HA -0.059 nan 4.420 nan 0.000 0.264 183 P C -1.084 176.199 177.300 -0.030 0.000 1.156 183 P CA 0.131 63.215 63.100 -0.028 0.000 0.756 183 P CB 0.057 31.746 31.700 -0.018 0.000 0.764 184 L N 2.281 123.482 121.223 -0.037 0.000 2.380 184 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 184 L C 1.000 177.855 176.870 -0.025 0.000 1.138 184 L CA 0.092 54.910 54.840 -0.036 0.000 0.832 184 L CB -0.306 41.722 42.059 -0.051 0.000 1.124 184 L HN 0.518 nan 8.230 nan 0.000 0.454 185 E N 1.880 122.067 120.200 -0.021 0.000 2.289 185 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 185 E C -1.111 175.481 176.600 -0.014 0.000 1.032 185 E CA -0.528 55.863 56.400 -0.015 0.000 0.854 185 E CB 1.213 30.905 29.700 -0.014 0.000 1.046 185 E HN 0.369 nan 8.360 nan 0.000 0.409 186 V N 5.026 124.934 119.914 -0.011 0.000 2.334 186 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 186 V C -0.085 176.005 176.094 -0.006 0.000 1.040 186 V CA -0.520 61.775 62.300 -0.008 0.000 0.866 186 V CB 0.967 32.787 31.823 -0.005 0.000 1.019 186 V HN 0.698 nan 8.190 nan 0.000 0.468 187 D N 5.008 125.404 120.400 -0.006 0.000 2.359 187 D HA 0.163 4.803 4.640 -0.000 0.000 0.250 187 D C 0.698 176.997 176.300 -0.002 0.000 1.264 187 D CA -0.008 53.989 54.000 -0.004 0.000 0.911 187 D CB 0.546 41.343 40.800 -0.005 0.000 1.056 187 D HN 0.509 nan 8.370 nan 0.000 0.499 188 L N 3.444 124.666 121.223 -0.003 0.000 2.715 188 L HA 0.105 4.445 4.340 -0.000 0.000 0.238 188 L C 2.021 178.890 176.870 -0.002 0.000 1.212 188 L CA -0.011 54.828 54.840 -0.002 0.000 1.017 188 L CB -0.740 41.317 42.059 -0.003 0.000 1.269 188 L HN 0.481 nan 8.230 nan 0.000 0.452 189 T N -2.981 111.572 114.554 -0.002 0.000 2.770 189 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 189 T C 1.499 176.199 174.700 -0.001 0.000 1.039 189 T CA 0.743 62.842 62.100 -0.001 0.000 1.142 189 T CB -0.107 68.760 68.868 -0.002 0.000 0.868 189 T HN 0.254 nan 8.240 nan 0.000 0.435 190 K N 1.948 122.348 120.400 0.000 0.000 2.596 190 K HA 0.564 4.884 4.320 -0.000 0.000 0.211 190 K C 0.436 177.036 176.600 0.001 0.000 1.046 190 K CA -0.371 55.916 56.287 0.001 0.000 1.202 190 K CB 0.144 32.645 32.500 0.002 0.000 0.925 190 K HN 0.485 nan 8.250 nan 0.000 0.486 191 A N 1.859 124.680 122.820 0.001 0.000 2.445 191 A HA 0.049 4.369 4.320 -0.000 0.000 0.242 191 A C 0.041 177.625 177.584 0.000 0.000 1.075 191 A CA -0.208 51.830 52.037 0.001 0.000 0.777 191 A CB 0.226 19.226 19.000 0.000 0.000 1.013 191 A HN 0.289 nan 8.150 nan 0.000 0.493 192 K N 1.112 121.512 120.400 0.000 0.000 2.416 192 K HA 0.123 4.443 4.320 -0.000 0.000 0.283 192 K C 0.507 177.106 176.600 -0.002 0.000 1.037 192 K CA 0.123 56.410 56.287 -0.001 0.000 0.995 192 K CB 0.254 32.753 32.500 -0.002 0.000 0.938 192 K HN 0.748 nan 8.250 nan 0.000 0.475 193 R N 2.183 122.681 120.500 -0.003 0.000 2.419 193 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 193 R C -0.310 175.988 176.300 -0.004 0.000 0.899 193 R CA 0.023 56.121 56.100 -0.003 0.000 1.048 193 R CB 0.741 31.039 30.300 -0.003 0.000 1.182 193 R HN 0.667 nan 8.270 nan 0.000 0.544 194 Q N -1.263 118.535 119.800 -0.004 0.000 2.501 194 Q HA 0.295 4.635 4.340 -0.000 0.000 0.288 194 Q C -0.598 175.398 176.000 -0.006 0.000 1.051 194 Q CA -0.803 54.997 55.803 -0.005 0.000 0.788 194 Q CB 0.662 29.397 28.738 -0.005 0.000 1.469 194 Q HN -0.321 nan 8.270 nan 0.000 0.416 195 D N 0.067 120.464 120.400 -0.006 0.000 2.077 195 D HA -0.074 4.566 4.640 -0.000 0.000 0.193 195 D C 0.633 176.928 176.300 -0.008 0.000 0.989 195 D CA 0.804 54.800 54.000 -0.007 0.000 0.831 195 D CB -0.141 40.655 40.800 -0.007 0.000 0.979 195 D HN 0.439 nan 8.370 nan 0.000 0.449 196 L N 1.373 122.592 121.223 -0.008 0.000 2.613 196 L HA -0.118 4.222 4.340 -0.000 0.000 0.304 196 L C 0.045 176.910 176.870 -0.008 0.000 1.266 196 L CA 0.697 55.532 54.840 -0.008 0.000 0.868 196 L CB 0.236 42.289 42.059 -0.009 0.000 1.111 196 L HN 0.012 nan 8.230 nan 0.000 0.515 197 E N 5.390 125.586 120.200 -0.008 0.000 2.761 197 E HA 0.222 4.572 4.350 -0.000 0.000 0.266 197 E C -2.061 174.538 176.600 -0.002 0.000 1.097 197 E CA -1.346 55.049 56.400 -0.007 0.000 0.773 197 E CB 1.176 30.868 29.700 -0.013 0.000 1.453 197 E HN 0.469 nan 8.360 nan 0.000 0.388 198 P HA -0.198 nan 4.420 nan 0.000 0.215 198 P C 1.703 179.008 177.300 0.009 0.000 1.157 198 P CA 1.235 64.336 63.100 0.001 0.000 0.874 198 P CB 0.417 32.115 31.700 -0.002 0.000 0.790 199 S N -0.990 114.716 115.700 0.009 0.000 2.359 199 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 199 S C 1.891 176.504 174.600 0.022 0.000 1.039 199 S CA 1.846 60.055 58.200 0.015 0.000 1.042 199 S CB -1.139 62.068 63.200 0.012 0.000 0.915 199 S HN -0.145 nan 8.310 nan 0.000 0.439 200 V N 1.675 121.597 119.914 0.014 0.000 2.244 200 V HA -0.105 4.015 4.120 -0.000 0.000 0.244 200 V C 2.616 178.730 176.094 0.032 0.000 1.042 200 V CA 2.269 64.579 62.300 0.016 0.000 1.006 200 V CB -1.105 30.715 31.823 -0.005 0.000 0.641 200 V HN 0.559 nan 8.190 nan 0.000 0.446 201 E N 0.553 120.770 120.200 0.027 0.000 2.147 201 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 201 E C 2.106 178.750 176.600 0.073 0.000 1.005 201 E CA 2.227 58.651 56.400 0.041 0.000 0.810 201 E CB -0.292 29.418 29.700 0.017 0.000 0.736 201 E HN 0.697 nan 8.360 nan 0.000 0.460 202 E N -0.733 119.504 120.200 0.062 0.000 2.015 202 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 202 E C 2.038 178.707 176.600 0.116 0.000 0.991 202 E CA 1.062 57.516 56.400 0.090 0.000 0.802 202 E CB -0.362 29.373 29.700 0.058 0.000 0.759 202 E HN 0.329 nan 8.360 nan 0.000 0.447 203 A N 1.698 124.564 122.820 0.078 0.000 1.948 203 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 203 A C 2.223 179.848 177.584 0.067 0.000 1.177 203 A CA 1.912 53.989 52.037 0.067 0.000 0.636 203 A CB -0.706 18.327 19.000 0.055 0.000 0.815 203 A HN 0.293 nan 8.150 nan 0.000 0.449 204 R N -2.163 118.384 120.500 0.078 0.000 2.066 204 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 204 R C 2.105 178.453 176.300 0.081 0.000 1.131 204 R CA 1.842 57.986 56.100 0.073 0.000 0.955 204 R CB -0.553 29.791 30.300 0.074 0.000 0.851 204 R HN 0.561 nan 8.270 nan 0.000 0.432 205 Y N 2.036 122.344 120.300 0.013 0.000 2.207 205 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 205 Y C 1.449 177.356 175.900 0.012 0.000 1.156 205 Y CA 1.891 59.997 58.100 0.011 0.000 1.182 205 Y CB -0.232 38.233 38.460 0.008 0.000 0.979 205 Y HN 0.187 nan 8.280 nan 0.000 0.521 206 N N -0.722 117.947 118.700 -0.051 0.000 2.521 206 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 206 N C 1.526 176.973 175.510 -0.105 0.000 1.146 206 N CA 1.003 53.988 53.050 -0.108 0.000 0.893 206 N CB -0.026 38.467 38.487 0.010 0.000 0.975 206 N HN 0.258 nan 8.380 nan 0.000 0.451 207 S N -0.434 115.215 115.700 -0.084 0.000 2.575 207 S HA 0.147 4.617 4.470 -0.000 0.000 0.215 207 S C 0.740 175.292 174.600 -0.081 0.000 0.966 207 S CA -0.467 57.701 58.200 -0.053 0.000 0.911 207 S CB 0.010 63.206 63.200 -0.008 0.000 0.780 207 S HN 0.207 nan 8.310 nan 0.000 0.514 208 C N 0.000 119.207 119.300 -0.155 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.930 59.018 -0.147 0.000 1.963 208 C CB 0.000 27.638 27.740 -0.170 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568