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 2xai_1_D DATA FIRST_RESID 36 DATA SEQUENCE DWSPMHEAAI HGHQLSLRNL ISQGWAVNII TADHVSPLHE ACLGGHLSCV DATA SEQUENCE KILLKHGAQV NGVTADWHTP LFNACVSGSW DCVNLLLQHG ASVQPESDLA DATA SEQUENCE SPIHEAARRG HVECVNSLIA YGGNIDHKIS HLGTPLYLAC ENQQRACVKK DATA SEQUENCE LLESGADVNQ GKGQDSPLHA VARTASEELA CLLMDFGADT QAKNAEGKRP DATA SEQUENCE VELVPPESPL AQLFLEREGP PSLMQLCRLR IRKCFGIQQH HKITKLVLPE DATA SEQUENCE DLKQFLLHL 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.447 176.300 0.245 0.000 2.045 36 D CA 0.000 54.072 54.000 0.120 0.000 0.868 36 D CB 0.000 40.869 40.800 0.114 0.000 0.688 37 W N -0.035 121.230 121.300 -0.058 0.000 3.553 37 W HA 0.470 5.129 4.660 -0.001 0.000 0.391 37 W C -1.380 175.125 176.519 -0.023 0.000 1.619 37 W CA 0.518 57.809 57.345 -0.091 0.000 1.382 37 W CB 1.037 30.466 29.460 -0.051 0.000 1.483 37 W HN 0.934 nan 8.180 nan 0.000 0.638 38 S N 0.448 115.943 115.700 -0.341 0.000 2.744 38 S HA 0.132 4.599 4.470 -0.005 0.000 0.310 38 S C -2.559 171.711 174.600 -0.550 0.000 0.896 38 S CA -0.591 57.383 58.200 -0.377 0.000 0.807 38 S CB 0.797 63.852 63.200 -0.243 0.000 1.007 38 S HN 0.078 nan 8.310 nan 0.000 0.483 39 P HA -0.099 nan 4.420 nan 0.000 0.216 39 P C 1.513 178.512 177.300 -0.502 0.000 1.150 39 P CA 1.201 63.992 63.100 -0.514 0.000 0.843 39 P CB 0.037 31.199 31.700 -0.897 0.000 0.787 40 M N -2.112 117.140 119.600 -0.580 0.000 2.156 40 M HA -0.110 4.367 4.480 -0.005 0.000 0.264 40 M C 1.908 177.949 176.300 -0.432 0.000 1.067 40 M CA 1.901 56.932 55.300 -0.448 0.000 1.131 40 M CB -0.952 31.429 32.600 -0.364 0.000 1.368 40 M HN -0.076 nan 8.290 nan 0.000 0.416 41 H N -1.071 117.646 119.070 -0.588 0.000 2.357 41 H HA -0.121 4.434 4.556 -0.003 0.000 0.301 41 H C 1.946 177.007 175.328 -0.445 0.000 1.082 41 H CA 1.921 57.555 56.048 -0.689 0.000 1.342 41 H CB -0.060 28.798 29.762 -1.506 0.000 1.389 41 H HN 0.404 nan 8.280 nan 0.000 0.511 42 E N 0.617 120.652 120.200 -0.276 0.000 2.077 42 E HA -0.146 4.201 4.350 -0.005 0.000 0.193 42 E C 2.223 178.876 176.600 0.087 0.000 0.989 42 E CA 1.287 57.776 56.400 0.149 0.000 0.800 42 E CB -0.276 29.563 29.700 0.232 0.000 0.746 42 E HN 0.453 nan 8.360 nan 0.000 0.452 43 A N 0.575 123.375 122.820 -0.033 0.000 1.897 43 A HA 0.099 4.417 4.320 -0.005 0.000 0.215 43 A C 2.423 179.939 177.584 -0.113 0.000 1.181 43 A CA 1.664 53.696 52.037 -0.008 0.000 0.620 43 A CB -0.912 18.068 19.000 -0.032 0.000 0.821 43 A HN 0.374 nan 8.150 nan 0.000 0.443 44 A N -0.098 122.640 122.820 -0.137 0.000 1.972 44 A HA -0.091 4.226 4.320 -0.005 0.000 0.219 44 A C 2.085 179.617 177.584 -0.086 0.000 1.169 44 A CA 1.474 53.439 52.037 -0.119 0.000 0.635 44 A CB -0.582 18.332 19.000 -0.144 0.000 0.810 44 A HN 0.502 nan 8.150 nan 0.000 0.446 45 I N -1.125 119.368 120.570 -0.129 0.000 2.226 45 I HA -0.211 3.956 4.170 -0.005 0.000 0.245 45 I C 1.846 177.777 176.117 -0.309 0.000 1.100 45 I CA 1.174 62.359 61.300 -0.191 0.000 1.374 45 I CB -0.280 37.532 38.000 -0.313 0.000 1.057 45 I HN 0.422 nan 8.210 nan 0.000 0.413 46 H N 0.111 119.005 119.070 -0.292 0.000 2.551 46 H HA 0.223 4.777 4.556 -0.005 0.000 0.271 46 H C 1.507 176.299 175.328 -0.893 0.000 0.984 46 H CA 0.844 56.569 56.048 -0.538 0.000 1.164 46 H CB 0.445 29.711 29.762 -0.826 0.000 1.437 46 H HN 0.449 nan 8.280 nan 0.000 0.550 47 G N 1.359 109.586 108.800 -0.955 0.000 2.147 47 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.244 47 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.244 47 G C -0.233 174.498 174.900 -0.281 0.000 1.005 47 G CA -0.165 44.350 45.100 -0.975 0.000 0.713 47 G HN 0.630 nan 8.290 nan 0.000 0.515 48 H N 1.257 120.224 119.070 -0.172 0.000 3.216 48 H HA 0.157 4.709 4.556 -0.005 0.000 0.263 48 H C 2.074 177.352 175.328 -0.083 0.000 1.601 48 H CA 0.118 56.110 56.048 -0.094 0.000 1.509 48 H CB 0.652 30.382 29.762 -0.053 0.000 1.759 48 H HN 0.479 nan 8.280 nan 0.000 0.533 49 Q N 3.159 122.984 119.800 0.042 0.000 2.224 49 Q HA -0.132 4.205 4.340 -0.005 0.000 0.203 49 Q C 1.288 177.292 176.000 0.007 0.000 0.970 49 Q CA 1.236 57.047 55.803 0.012 0.000 0.865 49 Q CB -0.039 28.705 28.738 0.010 0.000 0.922 49 Q HN 0.652 nan 8.270 nan 0.000 0.445 50 L N 0.897 122.122 121.223 0.004 0.000 2.023 50 L HA -0.086 4.251 4.340 -0.005 0.000 0.205 50 L C 2.644 179.498 176.870 -0.027 0.000 1.073 50 L CA 1.235 56.065 54.840 -0.017 0.000 0.745 50 L CB -0.484 41.554 42.059 -0.034 0.000 0.900 50 L HN 0.138 nan 8.230 nan 0.000 0.435 51 S N 0.259 115.941 115.700 -0.030 0.000 2.387 51 S HA -0.210 4.257 4.470 -0.005 0.000 0.230 51 S C 1.968 176.533 174.600 -0.058 0.000 1.035 51 S CA 1.398 59.572 58.200 -0.043 0.000 1.014 51 S CB -0.372 62.818 63.200 -0.016 0.000 0.836 51 S HN 0.244 nan 8.310 nan 0.000 0.466 52 L N 1.119 122.316 121.223 -0.043 0.000 2.017 52 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 52 L C 3.152 179.982 176.870 -0.067 0.000 1.073 52 L CA 1.726 56.523 54.840 -0.072 0.000 0.745 52 L CB -0.568 41.456 42.059 -0.058 0.000 0.894 52 L HN 0.378 nan 8.230 nan 0.000 0.432 53 R N -0.089 120.389 120.500 -0.036 0.000 2.096 53 R HA -0.189 4.148 4.340 -0.005 0.000 0.235 53 R C 1.828 178.106 176.300 -0.036 0.000 1.127 53 R CA 1.878 57.962 56.100 -0.028 0.000 0.968 53 R CB -1.824 28.479 30.300 0.005 0.000 0.861 53 R HN 0.519 nan 8.270 nan 0.000 0.440 54 N N 0.516 119.198 118.700 -0.029 0.000 2.025 54 N HA -0.108 4.629 4.740 -0.005 0.000 0.194 54 N C 2.003 177.516 175.510 0.004 0.000 1.044 54 N CA 1.945 54.986 53.050 -0.015 0.000 0.851 54 N CB -0.166 38.307 38.487 -0.023 0.000 1.036 54 N HN 0.435 nan 8.380 nan 0.000 0.422 55 L N 1.080 122.282 121.223 -0.036 0.000 2.046 55 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 55 L C 2.361 179.305 176.870 0.125 0.000 1.077 55 L CA 0.869 55.709 54.840 -0.000 0.000 0.747 55 L CB -0.379 41.508 42.059 -0.287 0.000 0.896 55 L HN 0.157 nan 8.230 nan 0.000 0.432 56 I N -0.252 120.308 120.570 -0.018 0.000 2.361 56 I HA -0.274 3.894 4.170 -0.005 0.000 0.251 56 I C 2.700 178.775 176.117 -0.068 0.000 1.133 56 I CA 1.607 62.851 61.300 -0.094 0.000 1.413 56 I CB -0.196 37.609 38.000 -0.326 0.000 1.073 56 I HN 0.370 nan 8.210 nan 0.000 0.424 57 S N -0.147 115.534 115.700 -0.032 0.000 2.470 57 S HA -0.117 4.350 4.470 -0.005 0.000 0.225 57 S C 1.760 176.372 174.600 0.020 0.000 1.006 57 S CA 0.315 58.508 58.200 -0.012 0.000 0.934 57 S CB -0.225 62.973 63.200 -0.002 0.000 0.778 57 S HN 0.486 nan 8.310 nan 0.000 0.517 58 Q N 0.647 120.488 119.800 0.069 0.000 2.435 58 Q HA 0.267 4.604 4.340 -0.005 0.000 0.207 58 Q C 1.376 177.386 176.000 0.017 0.000 0.956 58 Q CA 0.507 56.357 55.803 0.079 0.000 0.917 58 Q CB -0.060 28.787 28.738 0.183 0.000 0.997 58 Q HN 0.820 nan 8.270 nan 0.000 0.497 59 G N -0.445 108.368 108.800 0.022 0.000 2.184 59 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.206 59 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.206 59 G C -0.537 174.325 174.900 -0.062 0.000 0.995 59 G CA -0.662 44.408 45.100 -0.050 0.000 0.651 59 G HN 0.233 nan 8.290 nan 0.000 0.511 60 W N 1.468 122.725 121.300 -0.071 0.000 2.257 60 W HA 0.537 5.192 4.660 -0.008 0.000 0.337 60 W C 0.968 177.436 176.519 -0.084 0.000 1.321 60 W CA 0.682 57.983 57.345 -0.073 0.000 1.267 60 W CB 0.574 29.986 29.460 -0.080 0.000 1.187 60 W HN 0.564 nan 8.180 nan 0.000 0.565 61 A N 2.703 125.617 122.820 0.157 0.000 2.407 61 A HA 0.304 4.621 4.320 -0.005 0.000 0.248 61 A C 0.584 178.203 177.584 0.057 0.000 1.082 61 A CA -0.473 51.606 52.037 0.071 0.000 0.785 61 A CB 0.858 19.883 19.000 0.042 0.000 1.020 61 A HN 0.673 nan 8.150 nan 0.000 0.489 62 V N 1.700 121.620 119.914 0.010 0.000 3.125 62 V HA 0.008 4.125 4.120 -0.005 0.000 0.249 62 V C 0.582 176.648 176.094 -0.047 0.000 1.113 62 V CA 0.862 63.145 62.300 -0.029 0.000 1.106 62 V CB -0.279 31.536 31.823 -0.013 0.000 0.768 62 V HN 0.792 nan 8.190 nan 0.000 0.468 63 N N 1.490 120.179 118.700 -0.018 0.000 3.083 63 N HA 0.335 5.072 4.740 -0.005 0.000 0.260 63 N C -0.715 174.797 175.510 0.003 0.000 1.163 63 N CA 0.187 53.229 53.050 -0.014 0.000 1.060 63 N CB 1.181 39.668 38.487 -0.000 0.000 1.345 63 N HN 0.394 nan 8.380 nan 0.000 0.515 64 I N 1.778 122.349 120.570 0.002 0.000 2.569 64 I HA 0.524 4.691 4.170 -0.005 0.000 0.296 64 I C -0.817 175.374 176.117 0.125 0.000 1.028 64 I CA -1.097 60.236 61.300 0.055 0.000 1.082 64 I CB 1.523 39.576 38.000 0.088 0.000 1.264 64 I HN 0.160 nan 8.210 nan 0.000 0.429 65 I N 3.269 123.892 120.570 0.088 0.000 2.730 65 I HA 0.571 4.738 4.170 -0.005 0.000 0.298 65 I C 0.116 176.207 176.117 -0.042 0.000 1.089 65 I CA -0.514 60.823 61.300 0.060 0.000 1.041 65 I CB 2.059 39.997 38.000 -0.102 0.000 1.235 65 I HN 0.597 nan 8.210 nan 0.000 0.423 66 T N 1.399 115.911 114.554 -0.070 0.000 2.726 66 T HA 0.429 4.776 4.350 -0.005 0.000 0.294 66 T C 1.329 175.986 174.700 -0.072 0.000 1.013 66 T CA 0.013 62.062 62.100 -0.084 0.000 0.996 66 T CB 1.235 70.076 68.868 -0.045 0.000 1.016 66 T HN 0.889 nan 8.240 nan 0.000 0.529 67 A N 0.169 122.978 122.820 -0.018 0.000 2.024 67 A HA -0.062 4.255 4.320 -0.005 0.000 0.220 67 A C 1.811 179.468 177.584 0.121 0.000 1.164 67 A CA 1.545 53.596 52.037 0.024 0.000 0.643 67 A CB -0.865 18.150 19.000 0.025 0.000 0.806 67 A HN 0.845 nan 8.150 nan 0.000 0.451 68 D N -1.775 118.675 120.400 0.084 0.000 2.340 68 D HA 0.164 4.801 4.640 -0.005 0.000 0.220 68 D C -0.293 176.100 176.300 0.154 0.000 1.039 68 D CA 0.267 54.315 54.000 0.081 0.000 0.866 68 D CB -0.192 40.613 40.800 0.008 0.000 0.913 68 D HN 0.576 nan 8.370 nan 0.000 0.523 69 H N -1.988 117.054 119.070 -0.047 0.000 2.903 69 H HA -0.137 4.416 4.556 -0.005 0.000 0.285 69 H C -0.364 174.952 175.328 -0.019 0.000 1.231 69 H CA 0.121 56.154 56.048 -0.024 0.000 1.135 69 H CB -2.049 27.674 29.762 -0.064 0.000 1.328 69 H HN -0.039 nan 8.280 nan 0.000 0.388 70 V N 1.139 121.101 119.914 0.081 0.000 2.530 70 V HA 0.356 4.473 4.120 -0.005 0.000 0.282 70 V C 0.953 177.296 176.094 0.415 0.000 1.048 70 V CA 0.397 62.779 62.300 0.136 0.000 0.997 70 V CB 1.607 33.528 31.823 0.163 0.000 0.987 70 V HN 0.558 nan 8.190 nan 0.000 0.477 71 S N 5.062 121.106 115.700 0.574 0.000 2.718 71 S HA 0.554 5.021 4.470 -0.005 0.000 0.300 71 S C -1.990 172.563 174.600 -0.079 0.000 1.117 71 S CA -1.588 56.758 58.200 0.243 0.000 1.002 71 S CB 1.961 65.228 63.200 0.112 0.000 1.092 71 S HN 0.411 nan 8.310 nan 0.000 0.542 72 P HA -0.107 nan 4.420 nan 0.000 0.216 72 P C 1.689 178.879 177.300 -0.183 0.000 1.153 72 P CA 0.647 63.480 63.100 -0.445 0.000 0.858 72 P CB -0.073 31.364 31.700 -0.439 0.000 0.789 73 L N -0.995 120.122 121.223 -0.176 0.000 2.042 73 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 73 L C 2.137 178.927 176.870 -0.134 0.000 1.076 73 L CA 2.038 56.774 54.840 -0.173 0.000 0.749 73 L CB -1.481 40.440 42.059 -0.230 0.000 0.893 73 L HN 0.065 nan 8.230 nan 0.000 0.432 74 H N -0.753 118.314 119.070 -0.005 0.000 2.321 74 H HA -0.110 4.446 4.556 -0.002 0.000 0.300 74 H C 2.125 177.478 175.328 0.041 0.000 1.087 74 H CA 1.699 57.774 56.048 0.046 0.000 1.319 74 H CB 0.106 29.930 29.762 0.102 0.000 1.379 74 H HN 0.360 nan 8.280 nan 0.000 0.501 75 E N 0.440 120.739 120.200 0.164 0.000 2.106 75 E HA -0.120 4.227 4.350 -0.005 0.000 0.192 75 E C 2.465 179.107 176.600 0.070 0.000 0.984 75 E CA 0.891 57.366 56.400 0.125 0.000 0.806 75 E CB -0.318 29.458 29.700 0.125 0.000 0.750 75 E HN 0.519 nan 8.360 nan 0.000 0.458 76 A N 0.914 123.756 122.820 0.037 0.000 1.898 76 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 76 A C 2.626 180.203 177.584 -0.012 0.000 1.181 76 A CA 1.331 53.403 52.037 0.059 0.000 0.620 76 A CB -0.853 18.154 19.000 0.012 0.000 0.819 76 A HN 0.336 nan 8.150 nan 0.000 0.442 77 C N -1.217 118.061 119.300 -0.036 0.000 2.429 77 C HA -0.060 4.397 4.460 -0.005 0.000 0.277 77 C C 2.486 177.421 174.990 -0.091 0.000 1.262 77 C CA 1.002 59.977 59.018 -0.071 0.000 1.733 77 C CB -1.466 26.242 27.740 -0.054 0.000 2.010 77 C HN 0.646 nan 8.230 nan 0.000 0.483 78 L N 1.823 123.019 121.223 -0.045 0.000 2.081 78 L HA -0.048 4.289 4.340 -0.005 0.000 0.212 78 L C 2.243 179.031 176.870 -0.137 0.000 1.080 78 L CA 2.377 57.181 54.840 -0.060 0.000 0.754 78 L CB -1.034 41.028 42.059 0.005 0.000 0.893 78 L HN 0.351 nan 8.230 nan 0.000 0.433 79 G N -2.384 106.281 108.800 -0.224 0.000 3.042 79 G HA2 0.280 4.238 3.960 -0.005 0.000 0.212 79 G HA3 0.280 4.238 3.960 -0.005 0.000 0.212 79 G C 1.092 175.542 174.900 -0.751 0.000 1.166 79 G CA 0.318 45.116 45.100 -0.502 0.000 0.767 79 G HN 0.823 nan 8.290 nan 0.000 0.546 80 G N 0.509 109.040 108.800 -0.448 0.000 2.176 80 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.252 80 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.252 80 G C 0.122 174.872 174.900 -0.250 0.000 1.024 80 G CA 0.014 44.936 45.100 -0.298 0.000 0.755 80 G HN 0.580 nan 8.290 nan 0.000 0.507 81 H N -0.044 118.999 119.070 -0.045 0.000 3.092 81 H HA 0.255 4.807 4.556 -0.006 0.000 0.263 81 H C 1.698 177.001 175.328 -0.042 0.000 1.611 81 H CA 0.036 56.062 56.048 -0.037 0.000 1.457 81 H CB 0.541 30.278 29.762 -0.041 0.000 1.731 81 H HN 0.302 nan 8.280 nan 0.000 0.532 82 L N 2.195 123.448 121.223 0.051 0.000 2.081 82 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 82 L C 1.921 178.799 176.870 0.013 0.000 1.080 82 L CA 1.512 56.356 54.840 0.008 0.000 0.754 82 L CB -0.333 41.728 42.059 0.003 0.000 0.893 82 L HN 0.289 nan 8.230 nan 0.000 0.433 83 S N -1.459 114.263 115.700 0.036 0.000 2.368 83 S HA -0.204 4.263 4.470 -0.005 0.000 0.225 83 S C 1.959 176.565 174.600 0.010 0.000 1.030 83 S CA 1.530 59.743 58.200 0.022 0.000 0.999 83 S CB -0.667 62.549 63.200 0.026 0.000 0.844 83 S HN 0.682 nan 8.310 nan 0.000 0.459 84 C N 0.739 120.051 119.300 0.019 0.000 2.467 84 C HA 0.098 4.555 4.460 -0.005 0.000 0.279 84 C C 2.596 177.570 174.990 -0.026 0.000 1.347 84 C CA -0.070 58.946 59.018 -0.002 0.000 1.748 84 C CB -1.247 26.491 27.740 -0.004 0.000 1.977 84 C HN 0.387 nan 8.230 nan 0.000 0.501 85 V N 1.617 121.511 119.914 -0.032 0.000 2.255 85 V HA -0.276 3.841 4.120 -0.005 0.000 0.247 85 V C 2.491 178.526 176.094 -0.100 0.000 1.051 85 V CA 1.944 64.196 62.300 -0.080 0.000 1.018 85 V CB -0.692 31.076 31.823 -0.092 0.000 0.641 85 V HN 0.558 nan 8.190 nan 0.000 0.445 86 K N -0.251 120.103 120.400 -0.077 0.000 2.034 86 K HA -0.224 4.093 4.320 -0.005 0.000 0.214 86 K C 2.038 178.602 176.600 -0.059 0.000 1.051 86 K CA 2.090 58.332 56.287 -0.075 0.000 0.931 86 K CB -0.454 32.024 32.500 -0.037 0.000 0.715 86 K HN 0.408 nan 8.250 nan 0.000 0.446 87 I N 1.046 121.606 120.570 -0.016 0.000 2.179 87 I HA -0.284 3.883 4.170 -0.005 0.000 0.242 87 I C 2.268 178.440 176.117 0.092 0.000 1.088 87 I CA 1.191 62.522 61.300 0.050 0.000 1.357 87 I CB -0.282 37.758 38.000 0.067 0.000 1.051 87 I HN 0.128 nan 8.210 nan 0.000 0.409 88 L N 0.131 121.361 121.223 0.012 0.000 2.083 88 L HA -0.211 4.126 4.340 -0.005 0.000 0.209 88 L C 2.497 179.343 176.870 -0.040 0.000 1.083 88 L CA 1.242 56.077 54.840 -0.008 0.000 0.752 88 L CB -0.506 41.510 42.059 -0.070 0.000 0.899 88 L HN 0.254 nan 8.230 nan 0.000 0.433 89 L N -0.174 120.978 121.223 -0.119 0.000 2.056 89 L HA -0.207 4.131 4.340 -0.005 0.000 0.207 89 L C 2.684 179.476 176.870 -0.130 0.000 1.078 89 L CA 1.255 55.977 54.840 -0.197 0.000 0.749 89 L CB -0.476 41.321 42.059 -0.437 0.000 0.901 89 L HN 0.246 nan 8.230 nan 0.000 0.433 90 K N -0.149 120.173 120.400 -0.130 0.000 2.209 90 K HA -0.177 4.140 4.320 -0.005 0.000 0.204 90 K C 1.144 177.576 176.600 -0.279 0.000 1.048 90 K CA 1.359 57.532 56.287 -0.189 0.000 0.940 90 K CB 0.006 32.360 32.500 -0.243 0.000 0.729 90 K HN 0.429 nan 8.250 nan 0.000 0.451 91 H N -1.329 117.723 119.070 -0.030 0.000 2.537 91 H HA 0.225 4.786 4.556 0.008 0.000 0.295 91 H C 0.322 175.636 175.328 -0.023 0.000 1.054 91 H CA 0.405 56.441 56.048 -0.020 0.000 1.156 91 H CB 0.979 30.730 29.762 -0.019 0.000 1.468 91 H HN 0.455 nan 8.280 nan 0.000 0.551 92 G N 0.518 109.339 108.800 0.034 0.000 2.171 92 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.238 92 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.238 92 G C 0.335 175.236 174.900 0.002 0.000 1.039 92 G CA -0.032 45.079 45.100 0.019 0.000 0.759 92 G HN 0.662 nan 8.290 nan 0.000 0.501 93 A N -0.375 122.430 122.820 -0.025 0.000 2.445 93 A HA 0.591 4.908 4.320 -0.005 0.000 0.242 93 A C 0.711 178.262 177.584 -0.055 0.000 1.075 93 A CA 0.279 52.284 52.037 -0.052 0.000 0.777 93 A CB 0.311 19.257 19.000 -0.090 0.000 1.013 93 A HN 0.622 nan 8.150 nan 0.000 0.493 94 Q N 1.026 120.796 119.800 -0.049 0.000 2.295 94 Q HA 0.273 4.610 4.340 -0.005 0.000 0.259 94 Q C 0.995 176.955 176.000 -0.067 0.000 0.976 94 Q CA -0.072 55.711 55.803 -0.033 0.000 0.923 94 Q CB 1.474 30.211 28.738 -0.002 0.000 1.185 94 Q HN 0.793 nan 8.270 nan 0.000 0.410 95 V N 1.506 121.392 119.914 -0.047 0.000 3.306 95 V HA 0.007 4.124 4.120 -0.005 0.000 0.264 95 V C 0.343 176.418 176.094 -0.032 0.000 1.149 95 V CA 1.118 63.379 62.300 -0.064 0.000 1.143 95 V CB 0.086 31.885 31.823 -0.040 0.000 0.767 95 V HN 0.690 nan 8.190 nan 0.000 0.476 96 N N 1.180 119.885 118.700 0.008 0.000 2.235 96 N HA 0.274 5.011 4.740 -0.005 0.000 0.231 96 N C 0.845 176.416 175.510 0.102 0.000 1.177 96 N CA 0.607 53.690 53.050 0.055 0.000 0.874 96 N CB 1.052 39.572 38.487 0.055 0.000 1.097 96 N HN 0.601 nan 8.380 nan 0.000 0.518 97 G N 0.470 109.337 108.800 0.112 0.000 2.554 97 G HA2 0.293 4.250 3.960 -0.005 0.000 0.238 97 G HA3 0.293 4.250 3.960 -0.005 0.000 0.238 97 G C -0.095 174.984 174.900 0.298 0.000 1.259 97 G CA 0.101 45.325 45.100 0.206 0.000 0.843 97 G HN -0.024 nan 8.290 nan 0.000 0.582 98 V N 1.627 121.649 119.914 0.180 0.000 2.487 98 V HA 0.450 4.567 4.120 -0.005 0.000 0.298 98 V C 0.770 176.814 176.094 -0.083 0.000 1.028 98 V CA -0.467 61.882 62.300 0.081 0.000 0.860 98 V CB 1.345 33.197 31.823 0.049 0.000 0.991 98 V HN 1.153 nan 8.190 nan 0.000 0.427 99 T N 2.248 116.692 114.554 -0.184 0.000 2.788 99 T HA 0.466 4.813 4.350 -0.005 0.000 0.287 99 T C 1.439 175.898 174.700 -0.402 0.000 1.007 99 T CA 0.269 62.211 62.100 -0.263 0.000 1.005 99 T CB 1.483 70.184 68.868 -0.278 0.000 1.012 99 T HN 0.864 nan 8.240 nan 0.000 0.530 100 A N 0.460 123.063 122.820 -0.362 0.000 2.070 100 A HA 0.005 4.322 4.320 -0.005 0.000 0.220 100 A C 1.617 178.855 177.584 -0.577 0.000 1.159 100 A CA 1.269 53.021 52.037 -0.475 0.000 0.656 100 A CB -0.647 18.188 19.000 -0.276 0.000 0.800 100 A HN 0.861 nan 8.150 nan 0.000 0.453 101 D N -2.751 117.362 120.400 -0.478 0.000 2.395 101 D HA 0.199 4.836 4.640 -0.005 0.000 0.226 101 D C -0.348 175.607 176.300 -0.575 0.000 1.146 101 D CA -0.156 53.543 54.000 -0.502 0.000 0.830 101 D CB -0.440 40.058 40.800 -0.504 0.000 0.958 101 D HN 0.593 nan 8.370 nan 0.000 0.501 102 W N -0.073 120.986 121.300 -0.400 0.000 3.160 102 W HA -0.237 4.420 4.660 -0.006 0.000 0.299 102 W C 0.124 176.491 176.519 -0.254 0.000 1.141 102 W CA 0.017 57.186 57.345 -0.294 0.000 0.612 102 W CB -2.827 26.475 29.460 -0.264 0.000 2.186 102 W HN 0.254 nan 8.180 nan 0.000 1.364 103 H N -0.258 118.801 119.070 -0.020 0.000 2.525 103 H HA 0.506 5.059 4.556 -0.005 0.000 0.339 103 H C 1.004 176.407 175.328 0.126 0.000 1.109 103 H CA 0.320 56.370 56.048 0.003 0.000 1.352 103 H CB 1.081 30.893 29.762 0.082 0.000 1.461 103 H HN -0.046 nan 8.280 nan 0.000 0.533 104 T N -0.154 114.638 114.554 0.398 0.000 2.950 104 T HA 0.185 4.532 4.350 -0.005 0.000 0.288 104 T C -2.025 172.921 174.700 0.410 0.000 1.035 104 T CA -2.420 59.923 62.100 0.405 0.000 1.028 104 T CB 1.904 70.930 68.868 0.264 0.000 1.109 104 T HN 0.235 nan 8.240 nan 0.000 0.514 105 P HA -0.104 nan 4.420 nan 0.000 0.215 105 P C 1.698 179.037 177.300 0.066 0.000 1.157 105 P CA 0.479 63.607 63.100 0.047 0.000 0.874 105 P CB -0.046 31.572 31.700 -0.136 0.000 0.790 106 L N -1.532 119.732 121.223 0.068 0.000 2.042 106 L HA -0.141 4.197 4.340 -0.005 0.000 0.210 106 L C 2.269 179.190 176.870 0.085 0.000 1.076 106 L CA 1.720 56.583 54.840 0.038 0.000 0.749 106 L CB -1.521 40.556 42.059 0.031 0.000 0.893 106 L HN -0.138 nan 8.230 nan 0.000 0.432 107 F N 0.493 120.473 119.950 0.050 0.000 2.095 107 F HA -0.273 4.251 4.527 -0.006 0.000 0.298 107 F C 2.285 178.093 175.800 0.013 0.000 1.104 107 F CA 2.019 60.050 58.000 0.051 0.000 1.232 107 F CB -0.489 38.572 39.000 0.102 0.000 0.987 107 F HN 0.236 nan 8.300 nan 0.000 0.475 108 N N 0.785 119.517 118.700 0.054 0.000 2.120 108 N HA -0.156 4.581 4.740 -0.005 0.000 0.188 108 N C 1.999 177.422 175.510 -0.145 0.000 1.024 108 N CA 1.538 54.548 53.050 -0.067 0.000 0.852 108 N CB -0.951 37.589 38.487 0.088 0.000 1.003 108 N HN 0.426 nan 8.380 nan 0.000 0.424 109 A N 0.133 122.892 122.820 -0.102 0.000 1.978 109 A HA -0.156 4.161 4.320 -0.005 0.000 0.220 109 A C 2.539 180.038 177.584 -0.141 0.000 1.170 109 A CA 1.284 53.248 52.037 -0.123 0.000 0.636 109 A CB -0.950 17.981 19.000 -0.115 0.000 0.810 109 A HN 0.449 nan 8.150 nan 0.000 0.448 110 C N -1.476 117.718 119.300 -0.177 0.000 2.450 110 C HA 0.009 4.466 4.460 -0.005 0.000 0.279 110 C C 2.695 177.606 174.990 -0.132 0.000 1.335 110 C CA 0.806 59.739 59.018 -0.141 0.000 1.749 110 C CB -1.062 26.571 27.740 -0.179 0.000 1.963 110 C HN 0.476 nan 8.230 nan 0.000 0.501 111 V N 1.864 121.593 119.914 -0.309 0.000 2.407 111 V HA -0.173 3.944 4.120 -0.005 0.000 0.248 111 V C 2.603 178.669 176.094 -0.046 0.000 1.055 111 V CA 2.506 64.678 62.300 -0.213 0.000 1.049 111 V CB -0.866 30.778 31.823 -0.299 0.000 0.662 111 V HN 0.754 nan 8.190 nan 0.000 0.455 112 S N -0.119 115.521 115.700 -0.099 0.000 2.414 112 S HA 0.158 4.625 4.470 -0.005 0.000 0.227 112 S C 1.783 176.289 174.600 -0.157 0.000 1.022 112 S CA 1.194 59.328 58.200 -0.110 0.000 0.958 112 S CB 0.372 63.480 63.200 -0.153 0.000 0.797 112 S HN 1.217 nan 8.310 nan 0.000 0.493 113 G N 0.507 109.162 108.800 -0.243 0.000 2.176 113 G HA2 -0.235 3.723 3.960 -0.005 0.000 0.232 113 G HA3 -0.235 3.723 3.960 -0.005 0.000 0.232 113 G C 0.177 174.891 174.900 -0.310 0.000 0.986 113 G CA 0.216 44.942 45.100 -0.624 0.000 0.643 113 G HN 0.964 nan 8.290 nan 0.000 0.522 114 S N 0.051 115.648 115.700 -0.173 0.000 2.503 114 S HA 0.275 4.742 4.470 -0.005 0.000 0.317 114 S C 1.181 175.759 174.600 -0.036 0.000 1.162 114 S CA 0.648 58.796 58.200 -0.087 0.000 1.124 114 S CB -0.288 62.852 63.200 -0.101 0.000 1.207 114 S HN 0.568 nan 8.310 nan 0.000 0.538 115 W N 5.251 126.482 121.300 -0.115 0.000 2.338 115 W HA -0.152 4.507 4.660 -0.000 0.000 0.304 115 W C 1.362 177.850 176.519 -0.051 0.000 1.212 115 W CA 1.745 59.046 57.345 -0.073 0.000 1.264 115 W CB -0.130 29.297 29.460 -0.055 0.000 1.142 115 W HN 0.692 nan 8.180 nan 0.000 0.512 116 D N -0.389 120.009 120.400 -0.004 0.000 2.149 116 D HA -0.215 4.422 4.640 -0.005 0.000 0.198 116 D C 2.200 178.324 176.300 -0.293 0.000 0.990 116 D CA 1.878 55.765 54.000 -0.188 0.000 0.839 116 D CB -0.825 39.990 40.800 0.025 0.000 0.948 116 D HN 0.235 nan 8.370 nan 0.000 0.460 117 C N 0.184 119.355 119.300 -0.215 0.000 2.476 117 C HA -0.046 4.411 4.460 -0.005 0.000 0.278 117 C C 2.966 177.799 174.990 -0.262 0.000 1.274 117 C CA -0.034 58.864 59.018 -0.199 0.000 1.713 117 C CB -0.786 26.865 27.740 -0.148 0.000 2.039 117 C HN 0.159 nan 8.230 nan 0.000 0.484 118 V N 2.034 121.760 119.914 -0.313 0.000 2.255 118 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 118 V C 2.311 178.142 176.094 -0.438 0.000 1.051 118 V CA 2.637 64.740 62.300 -0.329 0.000 1.018 118 V CB -0.904 30.742 31.823 -0.294 0.000 0.641 118 V HN 0.644 nan 8.190 nan 0.000 0.445 119 N N -0.200 118.088 118.700 -0.686 0.000 2.244 119 N HA -0.143 4.595 4.740 -0.005 0.000 0.183 119 N C 1.576 176.852 175.510 -0.390 0.000 1.016 119 N CA 1.131 53.788 53.050 -0.655 0.000 0.866 119 N CB -0.196 37.616 38.487 -1.126 0.000 0.980 119 N HN 0.365 nan 8.380 nan 0.000 0.430 120 L N 0.243 121.274 121.223 -0.320 0.000 2.027 120 L HA 0.072 4.410 4.340 -0.005 0.000 0.206 120 L C 1.981 178.811 176.870 -0.068 0.000 1.074 120 L CA 1.292 56.050 54.840 -0.136 0.000 0.745 120 L CB -0.484 41.495 42.059 -0.132 0.000 0.898 120 L HN 0.247 nan 8.230 nan 0.000 0.433 121 L N -1.325 119.802 121.223 -0.161 0.000 2.046 121 L HA -0.255 4.083 4.340 -0.005 0.000 0.208 121 L C 2.463 179.241 176.870 -0.152 0.000 1.077 121 L CA 1.318 56.079 54.840 -0.131 0.000 0.747 121 L CB -0.643 41.327 42.059 -0.149 0.000 0.896 121 L HN 0.268 nan 8.230 nan 0.000 0.432 122 L N -0.819 120.208 121.223 -0.327 0.000 2.042 122 L HA -0.260 4.077 4.340 -0.005 0.000 0.210 122 L C 2.677 179.291 176.870 -0.426 0.000 1.076 122 L CA 1.324 55.805 54.840 -0.600 0.000 0.749 122 L CB -0.551 40.750 42.059 -1.264 0.000 0.893 122 L HN 0.332 nan 8.230 nan 0.000 0.432 123 Q N -0.863 118.802 119.800 -0.224 0.000 2.234 123 Q HA -0.212 4.125 4.340 -0.005 0.000 0.206 123 Q C 1.208 177.151 176.000 -0.096 0.000 0.980 123 Q CA 1.300 57.081 55.803 -0.038 0.000 0.869 123 Q CB -0.031 28.698 28.738 -0.014 0.000 0.912 123 Q HN 0.584 nan 8.270 nan 0.000 0.436 124 H N -1.725 117.294 119.070 -0.086 0.000 2.519 124 H HA 0.222 4.770 4.556 -0.012 0.000 0.289 124 H C 0.708 176.009 175.328 -0.045 0.000 1.040 124 H CA 0.532 56.547 56.048 -0.056 0.000 1.165 124 H CB 0.682 30.403 29.762 -0.068 0.000 1.462 124 H HN 0.369 nan 8.280 nan 0.000 0.555 125 G N 0.188 109.000 108.800 0.020 0.000 2.136 125 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.242 125 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.242 125 G C 0.515 175.419 174.900 0.008 0.000 0.989 125 G CA 0.057 45.170 45.100 0.021 0.000 0.682 125 G HN 0.685 nan 8.290 nan 0.000 0.522 126 A N 0.127 122.933 122.820 -0.023 0.000 2.565 126 A HA 0.544 4.861 4.320 -0.005 0.000 0.237 126 A C 1.091 178.666 177.584 -0.015 0.000 1.053 126 A CA 1.267 53.289 52.037 -0.025 0.000 0.755 126 A CB 0.353 19.317 19.000 -0.058 0.000 0.980 126 A HN 1.780 nan 8.150 nan 0.000 0.506 127 S N 2.165 117.876 115.700 0.017 0.000 2.510 127 S HA 0.197 4.664 4.470 -0.005 0.000 0.279 127 S C 1.338 175.955 174.600 0.028 0.000 1.284 127 S CA -0.362 57.856 58.200 0.030 0.000 1.059 127 S CB 0.323 63.549 63.200 0.043 0.000 0.901 127 S HN 0.638 nan 8.310 nan 0.000 0.491 128 V N 4.539 124.470 119.914 0.029 0.000 2.295 128 V HA -0.091 4.026 4.120 -0.005 0.000 0.246 128 V C 1.281 177.389 176.094 0.025 0.000 1.049 128 V CA 1.601 63.919 62.300 0.030 0.000 1.024 128 V CB -0.538 31.316 31.823 0.051 0.000 0.648 128 V HN 0.829 nan 8.190 nan 0.000 0.447 129 Q N -0.123 119.682 119.800 0.009 0.000 2.462 129 Q HA 0.360 4.697 4.340 -0.005 0.000 0.247 129 Q C -2.527 173.468 176.000 -0.008 0.000 1.044 129 Q CA -1.645 54.140 55.803 -0.030 0.000 0.803 129 Q CB 1.494 30.178 28.738 -0.091 0.000 1.190 129 Q HN 0.339 nan 8.270 nan 0.000 0.507 130 P HA 0.070 nan 4.420 nan 0.000 0.269 130 P C 0.438 177.729 177.300 -0.015 0.000 1.215 130 P CA 0.181 63.301 63.100 0.034 0.000 0.780 130 P CB 0.942 32.682 31.700 0.065 0.000 0.898 131 E N 0.716 120.911 120.200 -0.007 0.000 2.150 131 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 131 E C 1.124 177.599 176.600 -0.207 0.000 0.985 131 E CA 1.154 57.509 56.400 -0.075 0.000 0.814 131 E CB -0.534 29.140 29.700 -0.042 0.000 0.752 131 E HN 0.449 nan 8.360 nan 0.000 0.466 132 S N 0.440 115.968 115.700 -0.286 0.000 2.528 132 S HA 0.184 4.651 4.470 -0.005 0.000 0.277 132 S C 0.139 174.580 174.600 -0.264 0.000 1.297 132 S CA -0.288 57.624 58.200 -0.480 0.000 1.052 132 S CB 0.828 63.626 63.200 -0.670 0.000 0.917 132 S HN 0.303 nan 8.310 nan 0.000 0.492 133 D N 3.636 123.888 120.400 -0.247 0.000 2.378 133 D HA 0.007 4.644 4.640 -0.005 0.000 0.222 133 D C 1.452 177.665 176.300 -0.144 0.000 0.980 133 D CA 0.675 54.592 54.000 -0.139 0.000 0.907 133 D CB 0.068 40.791 40.800 -0.127 0.000 0.899 133 D HN 0.529 nan 8.370 nan 0.000 0.527 134 L N -0.597 120.508 121.223 -0.196 0.000 2.375 134 L HA 0.184 4.521 4.340 -0.005 0.000 0.215 134 L C 0.870 177.652 176.870 -0.146 0.000 1.108 134 L CA 0.403 55.164 54.840 -0.132 0.000 0.830 134 L CB -0.032 41.955 42.059 -0.120 0.000 0.959 134 L HN -0.080 nan 8.230 nan 0.000 0.457 135 A N -0.113 122.563 122.820 -0.239 0.000 3.216 135 A HA 0.358 4.676 4.320 -0.005 0.000 0.321 135 A C -0.099 177.389 177.584 -0.160 0.000 1.042 135 A CA -0.144 51.545 52.037 -0.579 0.000 0.838 135 A CB 0.582 19.101 19.000 -0.802 0.000 1.136 135 A HN 0.013 nan 8.150 nan 0.000 0.483 136 S N 2.038 117.825 115.700 0.144 0.000 2.404 136 S HA 0.443 4.910 4.470 -0.005 0.000 0.309 136 S C -1.442 173.418 174.600 0.435 0.000 1.076 136 S CA -1.527 56.833 58.200 0.267 0.000 1.095 136 S CB 0.618 64.008 63.200 0.316 0.000 0.972 136 S HN 0.348 nan 8.310 nan 0.000 0.484 137 P HA -0.180 nan 4.420 nan 0.000 0.217 137 P C 1.440 178.829 177.300 0.149 0.000 1.162 137 P CA 1.115 64.377 63.100 0.270 0.000 0.901 137 P CB 0.051 31.854 31.700 0.171 0.000 0.793 138 I N -2.220 118.418 120.570 0.113 0.000 2.361 138 I HA -0.280 3.887 4.170 -0.005 0.000 0.251 138 I C 1.996 178.099 176.117 -0.023 0.000 1.133 138 I CA 1.665 62.976 61.300 0.019 0.000 1.413 138 I CB -0.188 37.789 38.000 -0.039 0.000 1.073 138 I HN 0.002 nan 8.210 nan 0.000 0.424 139 H N -0.017 119.117 119.070 0.106 0.000 2.333 139 H HA -0.165 4.388 4.556 -0.005 0.000 0.302 139 H C 2.083 177.457 175.328 0.077 0.000 1.075 139 H CA 1.658 57.770 56.048 0.106 0.000 1.348 139 H CB -0.021 29.825 29.762 0.141 0.000 1.393 139 H HN 0.255 nan 8.280 nan 0.000 0.509 140 E N 0.860 121.195 120.200 0.225 0.000 2.058 140 E HA -0.183 4.165 4.350 -0.005 0.000 0.194 140 E C 2.272 178.846 176.600 -0.043 0.000 0.997 140 E CA 1.317 57.758 56.400 0.069 0.000 0.801 140 E CB -0.360 29.290 29.700 -0.085 0.000 0.746 140 E HN 0.459 nan 8.360 nan 0.000 0.450 141 A N 0.379 123.188 122.820 -0.019 0.000 1.933 141 A HA -0.038 4.279 4.320 -0.005 0.000 0.218 141 A C 2.377 179.921 177.584 -0.066 0.000 1.175 141 A CA 2.068 54.093 52.037 -0.020 0.000 0.628 141 A CB -0.840 18.190 19.000 0.049 0.000 0.814 141 A HN 0.373 nan 8.150 nan 0.000 0.444 142 A N 0.716 123.514 122.820 -0.036 0.000 1.897 142 A HA -0.106 4.211 4.320 -0.005 0.000 0.215 142 A C 2.219 179.769 177.584 -0.057 0.000 1.181 142 A CA 1.401 53.412 52.037 -0.044 0.000 0.620 142 A CB -0.484 18.490 19.000 -0.044 0.000 0.821 142 A HN 0.690 nan 8.150 nan 0.000 0.443 143 R N -0.500 119.980 120.500 -0.033 0.000 2.148 143 R HA -0.024 4.314 4.340 -0.005 0.000 0.227 143 R C 1.644 177.879 176.300 -0.108 0.000 1.103 143 R CA 1.484 57.562 56.100 -0.035 0.000 0.983 143 R CB -0.322 29.989 30.300 0.019 0.000 0.874 143 R HN 0.403 nan 8.270 nan 0.000 0.451 144 R N 0.158 120.527 120.500 -0.218 0.000 2.300 144 R HA 0.128 4.465 4.340 -0.005 0.000 0.199 144 R C 0.546 176.623 176.300 -0.371 0.000 0.920 144 R CA 0.484 56.361 56.100 -0.373 0.000 1.046 144 R CB 0.587 30.461 30.300 -0.710 0.000 0.984 144 R HN 0.537 nan 8.270 nan 0.000 0.493 145 G N 1.679 110.343 108.800 -0.227 0.000 2.225 145 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.264 145 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.264 145 G C -0.545 174.361 174.900 0.010 0.000 1.060 145 G CA -0.059 44.984 45.100 -0.095 0.000 0.833 145 G HN 0.590 nan 8.290 nan 0.000 0.498 146 H N -0.056 119.009 119.070 -0.009 0.000 2.982 146 H HA 0.331 4.884 4.556 -0.004 0.000 0.261 146 H C 1.808 177.146 175.328 0.016 0.000 1.603 146 H CA -0.456 55.594 56.048 0.004 0.000 1.398 146 H CB 0.771 30.536 29.762 0.006 0.000 1.693 146 H HN 0.148 nan 8.280 nan 0.000 0.535 147 V N 2.260 122.240 119.914 0.110 0.000 2.287 147 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 147 V C 2.584 178.715 176.094 0.062 0.000 1.053 147 V CA 1.966 64.296 62.300 0.050 0.000 1.027 147 V CB -0.253 31.573 31.823 0.005 0.000 0.646 147 V HN 0.788 nan 8.190 nan 0.000 0.447 148 E N 0.302 120.536 120.200 0.055 0.000 2.085 148 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 148 E C 2.264 179.061 176.600 0.330 0.000 0.994 148 E CA 2.192 58.627 56.400 0.060 0.000 0.801 148 E CB -1.258 28.348 29.700 -0.157 0.000 0.743 148 E HN 0.590 nan 8.360 nan 0.000 0.453 149 C N 1.071 120.566 119.300 0.325 0.000 2.432 149 C HA -0.051 4.406 4.460 -0.005 0.000 0.277 149 C C 3.037 178.130 174.990 0.171 0.000 1.249 149 C CA 0.778 59.953 59.018 0.260 0.000 1.725 149 C CB -0.932 26.915 27.740 0.178 0.000 2.028 149 C HN 0.292 nan 8.230 nan 0.000 0.477 150 V N 1.539 121.532 119.914 0.130 0.000 2.233 150 V HA -0.276 3.841 4.120 -0.005 0.000 0.247 150 V C 2.278 178.429 176.094 0.095 0.000 1.050 150 V CA 2.596 64.944 62.300 0.079 0.000 1.010 150 V CB -1.004 30.843 31.823 0.039 0.000 0.637 150 V HN 0.608 nan 8.190 nan 0.000 0.444 151 N N -0.013 118.751 118.700 0.106 0.000 2.091 151 N HA -0.212 4.526 4.740 -0.005 0.000 0.193 151 N C 1.891 177.504 175.510 0.171 0.000 1.021 151 N CA 2.161 55.278 53.050 0.112 0.000 0.862 151 N CB -0.241 38.299 38.487 0.089 0.000 1.018 151 N HN 0.399 nan 8.380 nan 0.000 0.429 152 S N -0.481 115.370 115.700 0.251 0.000 2.371 152 S HA 0.047 4.514 4.470 -0.005 0.000 0.224 152 S C 1.858 176.612 174.600 0.257 0.000 1.029 152 S CA 0.640 59.021 58.200 0.302 0.000 0.978 152 S CB -0.232 63.153 63.200 0.308 0.000 0.833 152 S HN 0.282 nan 8.310 nan 0.000 0.466 153 L N 0.963 122.278 121.223 0.154 0.000 2.042 153 L HA -0.155 4.182 4.340 -0.005 0.000 0.210 153 L C 2.162 179.115 176.870 0.137 0.000 1.076 153 L CA 1.246 56.157 54.840 0.117 0.000 0.749 153 L CB -0.596 41.503 42.059 0.067 0.000 0.893 153 L HN 0.287 nan 8.230 nan 0.000 0.432 154 I N -0.277 120.362 120.570 0.116 0.000 2.142 154 I HA -0.306 3.861 4.170 -0.005 0.000 0.240 154 I C 2.764 178.949 176.117 0.114 0.000 1.078 154 I CA 1.322 62.680 61.300 0.097 0.000 1.343 154 I CB -0.468 37.575 38.000 0.073 0.000 1.046 154 I HN 0.204 nan 8.210 nan 0.000 0.405 155 A N -0.378 122.522 122.820 0.133 0.000 1.986 155 A HA -0.247 4.071 4.320 -0.005 0.000 0.220 155 A C 1.912 179.511 177.584 0.026 0.000 1.171 155 A CA 1.633 53.719 52.037 0.082 0.000 0.640 155 A CB -0.929 18.126 19.000 0.092 0.000 0.811 155 A HN 0.525 nan 8.150 nan 0.000 0.451 156 Y N -0.948 119.379 120.300 0.045 0.000 2.470 156 Y HA 0.353 4.898 4.550 -0.008 0.000 0.284 156 Y C 1.648 177.566 175.900 0.031 0.000 1.188 156 Y CA 0.462 58.581 58.100 0.033 0.000 1.269 156 Y CB 0.243 38.717 38.460 0.023 0.000 1.094 156 Y HN 0.459 nan 8.280 nan 0.000 0.518 157 G N -0.624 108.257 108.800 0.135 0.000 2.148 157 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.203 157 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.203 157 G C 0.643 175.595 174.900 0.086 0.000 0.993 157 G CA -0.270 44.886 45.100 0.093 0.000 0.661 157 G HN 0.688 nan 8.290 nan 0.000 0.518 158 G N -0.155 108.700 108.800 0.092 0.000 2.544 158 G HA2 0.388 4.346 3.960 -0.005 0.000 0.242 158 G HA3 0.388 4.346 3.960 -0.005 0.000 0.242 158 G C 0.144 175.078 174.900 0.058 0.000 1.247 158 G CA 0.353 45.490 45.100 0.062 0.000 0.840 158 G HN 0.611 nan 8.290 nan 0.000 0.578 159 N N 1.219 119.950 118.700 0.053 0.000 2.415 159 N HA 0.046 4.784 4.740 -0.005 0.000 0.246 159 N C 1.264 176.822 175.510 0.080 0.000 1.078 159 N CA -0.500 52.600 53.050 0.083 0.000 0.942 159 N CB 0.762 39.327 38.487 0.131 0.000 1.140 159 N HN 0.406 nan 8.380 nan 0.000 0.501 160 I N 1.937 122.544 120.570 0.060 0.000 2.614 160 I HA -0.136 4.032 4.170 -0.005 0.000 0.258 160 I C 0.109 176.247 176.117 0.035 0.000 1.189 160 I CA 1.211 62.530 61.300 0.032 0.000 1.462 160 I CB 0.294 38.310 38.000 0.028 0.000 1.092 160 I HN 0.454 nan 8.210 nan 0.000 0.442 161 D N -0.835 119.607 120.400 0.071 0.000 2.369 161 D HA -0.006 4.631 4.640 -0.005 0.000 0.211 161 D C 0.491 176.856 176.300 0.109 0.000 1.077 161 D CA 0.016 54.059 54.000 0.071 0.000 0.842 161 D CB -0.298 40.536 40.800 0.057 0.000 0.947 161 D HN 0.369 nan 8.370 nan 0.000 0.509 162 H N 2.139 121.246 119.070 0.062 0.000 3.232 162 H HA -0.115 4.439 4.556 -0.004 0.000 0.276 162 H C 0.085 175.521 175.328 0.180 0.000 0.882 162 H CA 0.945 57.065 56.048 0.119 0.000 1.415 162 H CB 0.378 30.241 29.762 0.168 0.000 1.405 162 H HN -0.102 nan 8.280 nan 0.000 0.543 163 K N 7.127 127.353 120.400 -0.290 0.000 2.367 163 K HA 0.337 4.654 4.320 -0.005 0.000 0.263 163 K C -0.582 175.836 176.600 -0.303 0.000 1.000 163 K CA -0.598 55.585 56.287 -0.173 0.000 0.891 163 K CB 0.582 33.012 32.500 -0.116 0.000 1.117 163 K HN 0.493 nan 8.250 nan 0.000 0.443 164 I N 2.792 123.229 120.570 -0.221 0.000 2.392 164 I HA 0.088 4.255 4.170 -0.005 0.000 0.295 164 I C 1.341 177.357 176.117 -0.168 0.000 0.985 164 I CA -0.419 60.746 61.300 -0.225 0.000 1.221 164 I CB 1.999 39.846 38.000 -0.256 0.000 1.366 164 I HN 0.709 nan 8.210 nan 0.000 0.467 165 S N 2.636 118.251 115.700 -0.142 0.000 2.369 165 S HA -0.299 4.168 4.470 -0.005 0.000 0.225 165 S C 2.025 176.562 174.600 -0.105 0.000 1.043 165 S CA 2.408 60.538 58.200 -0.116 0.000 1.074 165 S CB -0.536 62.606 63.200 -0.097 0.000 0.962 165 S HN 0.883 nan 8.310 nan 0.000 0.433 166 H N -1.015 117.999 119.070 -0.092 0.000 2.539 166 H HA 0.515 5.068 4.556 -0.005 0.000 0.267 166 H C 1.679 176.977 175.328 -0.050 0.000 0.982 166 H CA 0.773 56.782 56.048 -0.065 0.000 1.146 166 H CB -0.049 29.684 29.762 -0.049 0.000 1.382 166 H HN 0.147 nan 8.280 nan 0.000 0.577 167 L N -0.994 120.183 121.223 -0.077 0.000 2.614 167 L HA 0.604 4.941 4.340 -0.005 0.000 0.185 167 L C 1.576 178.450 176.870 0.006 0.000 1.098 167 L CA 1.643 56.465 54.840 -0.029 0.000 0.852 167 L CB 0.269 42.255 42.059 -0.122 0.000 1.213 167 L HN 0.877 nan 8.230 nan 0.000 0.491 168 G N -0.758 107.997 108.800 -0.075 0.000 2.396 168 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.254 168 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.254 168 G C -0.270 174.713 174.900 0.138 0.000 1.248 168 G CA -0.268 44.770 45.100 -0.103 0.000 1.033 168 G HN 0.386 nan 8.290 nan 0.000 0.502 169 T N -0.760 113.906 114.554 0.187 0.000 2.847 169 T HA 0.627 4.974 4.350 -0.005 0.000 0.279 169 T C -1.282 173.583 174.700 0.275 0.000 0.984 169 T CA -0.568 61.690 62.100 0.263 0.000 0.988 169 T CB 1.800 70.749 68.868 0.134 0.000 1.040 169 T HN 0.315 nan 8.240 nan 0.000 0.528 170 P HA -0.081 nan 4.420 nan 0.000 0.215 170 P C 1.757 179.068 177.300 0.018 0.000 1.153 170 P CA 0.379 63.403 63.100 -0.127 0.000 0.853 170 P CB -0.112 31.419 31.700 -0.281 0.000 0.788 171 L N -1.596 119.643 121.223 0.027 0.000 2.081 171 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 171 L C 2.343 179.256 176.870 0.071 0.000 1.080 171 L CA 1.811 56.664 54.840 0.022 0.000 0.754 171 L CB -1.450 40.619 42.059 0.016 0.000 0.893 171 L HN -0.085 nan 8.230 nan 0.000 0.433 172 Y N -0.668 119.648 120.300 0.026 0.000 2.200 172 Y HA -0.186 4.361 4.550 -0.005 0.000 0.290 172 Y C 2.186 178.111 175.900 0.041 0.000 1.137 172 Y CA 1.892 60.015 58.100 0.039 0.000 1.163 172 Y CB -0.087 38.407 38.460 0.056 0.000 0.988 172 Y HN 0.174 nan 8.280 nan 0.000 0.518 173 L N -0.736 120.569 121.223 0.137 0.000 2.027 173 L HA -0.176 4.161 4.340 -0.005 0.000 0.206 173 L C 2.777 179.627 176.870 -0.033 0.000 1.074 173 L CA 1.083 55.960 54.840 0.063 0.000 0.745 173 L CB -1.144 41.010 42.059 0.158 0.000 0.898 173 L HN 0.285 nan 8.230 nan 0.000 0.433 174 A N -0.614 122.190 122.820 -0.027 0.000 1.958 174 A HA -0.279 4.039 4.320 -0.005 0.000 0.221 174 A C 2.412 179.944 177.584 -0.086 0.000 1.178 174 A CA 2.180 54.183 52.037 -0.057 0.000 0.642 174 A CB -1.165 17.801 19.000 -0.057 0.000 0.816 174 A HN 0.553 nan 8.150 nan 0.000 0.453 175 C N -1.374 117.851 119.300 -0.125 0.000 2.508 175 C HA -0.041 4.416 4.460 -0.005 0.000 0.280 175 C C 2.603 177.484 174.990 -0.180 0.000 1.262 175 C CA 0.968 59.890 59.018 -0.160 0.000 1.706 175 C CB -1.257 26.357 27.740 -0.211 0.000 2.078 175 C HN 0.699 nan 8.230 nan 0.000 0.480 176 E N 0.757 120.794 120.200 -0.271 0.000 2.136 176 E HA -0.214 4.133 4.350 -0.005 0.000 0.202 176 E C 1.222 177.760 176.600 -0.102 0.000 1.019 176 E CA 1.242 57.520 56.400 -0.203 0.000 0.819 176 E CB -0.282 29.303 29.700 -0.191 0.000 0.739 176 E HN 0.663 nan 8.360 nan 0.000 0.458 177 N N 0.612 119.262 118.700 -0.084 0.000 2.314 177 N HA -0.022 4.715 4.740 -0.005 0.000 0.200 177 N C -0.464 175.014 175.510 -0.054 0.000 1.135 177 N CA 0.108 53.125 53.050 -0.056 0.000 0.835 177 N CB 0.605 39.063 38.487 -0.047 0.000 0.989 177 N HN 0.179 nan 8.380 nan 0.000 0.478 178 Q N 0.134 119.897 119.800 -0.061 0.000 2.437 178 Q HA -0.182 4.156 4.340 -0.005 0.000 0.274 178 Q C -0.733 175.239 176.000 -0.046 0.000 1.165 178 Q CA 0.666 56.439 55.803 -0.050 0.000 0.925 178 Q CB -1.336 27.380 28.738 -0.037 0.000 1.327 178 Q HN 0.463 nan 8.270 nan 0.000 0.505 179 Q N 0.814 120.582 119.800 -0.054 0.000 2.534 179 Q HA 0.087 4.424 4.340 -0.005 0.000 0.223 179 Q C 1.198 177.168 176.000 -0.051 0.000 1.239 179 Q CA 0.188 55.961 55.803 -0.050 0.000 0.936 179 Q CB 0.484 29.188 28.738 -0.058 0.000 1.457 179 Q HN 0.302 nan 8.270 nan 0.000 0.547 180 R N 1.808 122.282 120.500 -0.043 0.000 2.115 180 R HA -0.115 4.223 4.340 -0.005 0.000 0.230 180 R C 1.363 177.632 176.300 -0.051 0.000 1.111 180 R CA 1.388 57.460 56.100 -0.045 0.000 0.976 180 R CB 0.213 30.493 30.300 -0.034 0.000 0.870 180 R HN 0.500 nan 8.270 nan 0.000 0.445 181 A N -0.121 122.673 122.820 -0.043 0.000 2.016 181 A HA -0.081 4.237 4.320 -0.005 0.000 0.217 181 A C 2.418 179.968 177.584 -0.057 0.000 1.162 181 A CA 0.850 52.859 52.037 -0.045 0.000 0.662 181 A CB -0.681 18.300 19.000 -0.031 0.000 0.812 181 A HN 0.497 nan 8.150 nan 0.000 0.450 182 C N -1.228 118.039 119.300 -0.054 0.000 2.432 182 C HA -0.084 4.373 4.460 -0.005 0.000 0.277 182 C C 2.747 177.682 174.990 -0.091 0.000 1.249 182 C CA 1.317 60.299 59.018 -0.060 0.000 1.725 182 C CB -1.108 26.599 27.740 -0.054 0.000 2.028 182 C HN 0.461 nan 8.230 nan 0.000 0.477 183 V N 1.054 120.909 119.914 -0.099 0.000 2.255 183 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 183 V C 2.473 178.442 176.094 -0.208 0.000 1.051 183 V CA 2.435 64.654 62.300 -0.135 0.000 1.018 183 V CB -0.741 31.014 31.823 -0.113 0.000 0.641 183 V HN 0.595 nan 8.190 nan 0.000 0.445 184 K N -0.070 120.221 120.400 -0.182 0.000 2.152 184 K HA -0.278 4.039 4.320 -0.005 0.000 0.206 184 K C 2.184 178.644 176.600 -0.234 0.000 1.048 184 K CA 1.782 57.931 56.287 -0.229 0.000 0.933 184 K CB -0.090 32.339 32.500 -0.119 0.000 0.721 184 K HN 0.243 nan 8.250 nan 0.000 0.447 185 K N 1.049 121.355 120.400 -0.157 0.000 2.062 185 K HA -0.015 4.302 4.320 -0.005 0.000 0.205 185 K C 1.909 178.416 176.600 -0.156 0.000 1.051 185 K CA 1.168 57.379 56.287 -0.126 0.000 0.941 185 K CB -0.321 32.135 32.500 -0.073 0.000 0.719 185 K HN 0.168 nan 8.250 nan 0.000 0.440 186 L N 0.354 121.479 121.223 -0.163 0.000 2.012 186 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 186 L C 2.317 179.041 176.870 -0.242 0.000 1.073 186 L CA 1.346 56.091 54.840 -0.158 0.000 0.748 186 L CB -0.511 41.469 42.059 -0.131 0.000 0.891 186 L HN 0.146 nan 8.230 nan 0.000 0.431 187 L N -0.719 120.252 121.223 -0.420 0.000 1.994 187 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 187 L C 2.568 179.097 176.870 -0.568 0.000 1.071 187 L CA 1.409 55.832 54.840 -0.695 0.000 0.745 187 L CB -0.724 40.423 42.059 -1.519 0.000 0.892 187 L HN 0.275 nan 8.230 nan 0.000 0.431 188 E N 0.018 119.934 120.200 -0.473 0.000 2.130 188 E HA -0.213 4.134 4.350 -0.005 0.000 0.196 188 E C 2.242 178.720 176.600 -0.202 0.000 0.998 188 E CA 1.590 57.895 56.400 -0.159 0.000 0.806 188 E CB -0.179 29.477 29.700 -0.074 0.000 0.738 188 E HN 0.374 nan 8.360 nan 0.000 0.459 189 S N -0.916 114.680 115.700 -0.173 0.000 2.474 189 S HA -0.006 4.461 4.470 -0.005 0.000 0.235 189 S C 1.398 175.914 174.600 -0.140 0.000 0.997 189 S CA 0.793 58.932 58.200 -0.102 0.000 0.949 189 S CB 0.291 63.464 63.200 -0.046 0.000 0.766 189 S HN 0.572 nan 8.310 nan 0.000 0.517 190 G N 0.718 109.371 108.800 -0.245 0.000 2.138 190 G HA2 -0.067 3.891 3.960 -0.005 0.000 0.193 190 G HA3 -0.067 3.891 3.960 -0.005 0.000 0.193 190 G C 0.124 175.017 174.900 -0.012 0.000 0.998 190 G CA -0.203 44.801 45.100 -0.160 0.000 0.668 190 G HN 0.789 nan 8.290 nan 0.000 0.516 191 A N 0.081 122.867 122.820 -0.056 0.000 2.507 191 A HA 0.438 4.755 4.320 -0.005 0.000 0.235 191 A C 0.596 178.177 177.584 -0.004 0.000 1.070 191 A CA 0.722 52.743 52.037 -0.025 0.000 0.768 191 A CB 0.293 19.258 19.000 -0.059 0.000 1.011 191 A HN 0.501 nan 8.150 nan 0.000 0.502 192 D N 2.123 122.537 120.400 0.023 0.000 2.344 192 D HA 0.063 4.700 4.640 -0.005 0.000 0.253 192 D C 1.087 177.409 176.300 0.037 0.000 1.255 192 D CA 0.036 54.061 54.000 0.042 0.000 0.894 192 D CB 1.064 41.892 40.800 0.046 0.000 1.067 192 D HN 0.210 nan 8.370 nan 0.000 0.492 193 V N 4.936 124.877 119.914 0.044 0.000 2.828 193 V HA -0.196 3.921 4.120 -0.005 0.000 0.260 193 V C 1.239 177.366 176.094 0.055 0.000 1.101 193 V CA 1.606 63.932 62.300 0.043 0.000 1.123 193 V CB -0.255 31.614 31.823 0.077 0.000 0.704 193 V HN 0.507 nan 8.190 nan 0.000 0.493 194 N N -1.021 117.713 118.700 0.056 0.000 2.322 194 N HA 0.077 4.814 4.740 -0.005 0.000 0.181 194 N C 0.461 176.008 175.510 0.062 0.000 1.088 194 N CA 0.037 53.122 53.050 0.058 0.000 0.885 194 N CB 0.076 38.592 38.487 0.048 0.000 1.013 194 N HN 0.430 nan 8.380 nan 0.000 0.472 195 Q N 1.025 120.857 119.800 0.053 0.000 2.286 195 Q HA 0.284 4.621 4.340 -0.005 0.000 0.265 195 Q C 0.682 176.718 176.000 0.060 0.000 1.080 195 Q CA -0.012 55.814 55.803 0.039 0.000 0.906 195 Q CB 0.942 29.698 28.738 0.030 0.000 1.227 195 Q HN 0.269 nan 8.270 nan 0.000 0.409 196 G N 2.390 111.202 108.800 0.019 0.000 3.414 196 G HA2 0.249 4.206 3.960 -0.005 0.000 0.196 196 G HA3 0.249 4.206 3.960 -0.005 0.000 0.196 196 G C -0.763 173.871 174.900 -0.443 0.000 1.486 196 G CA -0.249 44.833 45.100 -0.029 0.000 0.811 196 G HN 0.409 nan 8.290 nan 0.000 0.704 197 K N 0.512 120.336 120.400 -0.960 0.000 2.425 197 K HA 0.495 4.813 4.320 -0.005 0.000 0.259 197 K C 0.683 177.062 176.600 -0.369 0.000 0.978 197 K CA 0.366 56.215 56.287 -0.730 0.000 0.883 197 K CB 0.568 32.431 32.500 -1.061 0.000 1.110 197 K HN 1.025 nan 8.250 nan 0.000 0.436 198 G N 3.456 112.120 108.800 -0.226 0.000 2.591 198 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.298 198 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.298 198 G C 0.513 175.343 174.900 -0.117 0.000 1.195 198 G CA 0.374 45.386 45.100 -0.147 0.000 0.989 198 G HN 0.698 nan 8.290 nan 0.000 0.551 199 Q N 0.591 120.331 119.800 -0.101 0.000 2.425 199 Q HA 0.180 4.517 4.340 -0.005 0.000 0.204 199 Q C 0.109 176.064 176.000 -0.076 0.000 0.933 199 Q CA 0.339 56.098 55.803 -0.074 0.000 0.939 199 Q CB 0.299 28.994 28.738 -0.073 0.000 1.044 199 Q HN 0.477 nan 8.270 nan 0.000 0.513 200 D N 1.273 121.609 120.400 -0.107 0.000 2.325 200 D HA 0.056 4.694 4.640 -0.005 0.000 0.251 200 D C -0.463 175.910 176.300 0.121 0.000 1.196 200 D CA -0.033 53.937 54.000 -0.051 0.000 0.866 200 D CB 0.826 41.604 40.800 -0.036 0.000 1.101 200 D HN 0.053 nan 8.370 nan 0.000 0.476 201 S N 3.208 119.139 115.700 0.384 0.000 2.646 201 S HA 0.445 4.913 4.470 -0.005 0.000 0.276 201 S C -1.744 173.071 174.600 0.358 0.000 1.222 201 S CA -1.121 57.262 58.200 0.306 0.000 1.014 201 S CB 1.876 65.209 63.200 0.222 0.000 0.991 201 S HN 0.186 nan 8.310 nan 0.000 0.533 202 P HA -0.164 nan 4.420 nan 0.000 0.217 202 P C 1.596 178.955 177.300 0.098 0.000 1.158 202 P CA 0.765 63.989 63.100 0.206 0.000 0.887 202 P CB -0.064 31.712 31.700 0.128 0.000 0.792 203 L N -1.575 119.681 121.223 0.056 0.000 2.127 203 L HA -0.190 4.147 4.340 -0.005 0.000 0.211 203 L C 2.180 179.033 176.870 -0.028 0.000 1.089 203 L CA 1.923 56.760 54.840 -0.005 0.000 0.757 203 L CB -1.384 40.628 42.059 -0.079 0.000 0.899 203 L HN 0.075 nan 8.230 nan 0.000 0.434 204 H N -1.296 117.812 119.070 0.063 0.000 2.299 204 H HA -0.025 4.528 4.556 -0.005 0.000 0.302 204 H C 2.191 177.556 175.328 0.061 0.000 1.078 204 H CA 1.487 57.568 56.048 0.056 0.000 1.323 204 H CB -0.118 29.689 29.762 0.076 0.000 1.381 204 H HN 0.459 nan 8.280 nan 0.000 0.498 205 A N 0.302 123.239 122.820 0.195 0.000 1.933 205 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 205 A C 2.482 180.058 177.584 -0.012 0.000 1.175 205 A CA 1.539 53.592 52.037 0.027 0.000 0.628 205 A CB -0.724 18.099 19.000 -0.294 0.000 0.814 205 A HN 0.262 nan 8.150 nan 0.000 0.444 206 V N -0.532 119.385 119.914 0.005 0.000 2.667 206 V HA -0.154 3.963 4.120 -0.005 0.000 0.252 206 V C 2.872 179.003 176.094 0.062 0.000 1.065 206 V CA 1.627 63.935 62.300 0.014 0.000 1.083 206 V CB -0.705 31.132 31.823 0.024 0.000 0.692 206 V HN 0.610 nan 8.190 nan 0.000 0.468 207 A N -0.461 122.423 122.820 0.106 0.000 2.016 207 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 207 A C 2.354 180.001 177.584 0.105 0.000 1.162 207 A CA 0.980 53.106 52.037 0.150 0.000 0.662 207 A CB -0.343 18.775 19.000 0.197 0.000 0.812 207 A HN 0.451 nan 8.150 nan 0.000 0.450 208 R N -0.942 119.607 120.500 0.082 0.000 2.073 208 R HA -0.090 4.247 4.340 -0.005 0.000 0.234 208 R C 2.232 178.555 176.300 0.038 0.000 1.134 208 R CA 1.808 57.944 56.100 0.059 0.000 0.952 208 R CB -0.712 29.620 30.300 0.052 0.000 0.850 208 R HN 0.452 nan 8.270 nan 0.000 0.433 209 T N 0.083 114.651 114.554 0.023 0.000 2.721 209 T HA -0.200 4.147 4.350 -0.005 0.000 0.268 209 T C 1.078 175.787 174.700 0.014 0.000 1.038 209 T CA 1.513 63.618 62.100 0.008 0.000 1.145 209 T CB -0.262 68.600 68.868 -0.010 0.000 0.858 209 T HN 0.570 nan 8.240 nan 0.000 0.459 210 A N 0.609 123.446 122.820 0.029 0.000 2.887 210 A HA -0.169 4.148 4.320 -0.005 0.000 0.257 210 A C 1.022 178.608 177.584 0.003 0.000 1.372 210 A CA 0.889 52.940 52.037 0.023 0.000 0.879 210 A CB -2.342 16.668 19.000 0.017 0.000 1.082 210 A HN 0.502 nan 8.150 nan 0.000 0.703 211 S N -0.148 115.553 115.700 0.003 0.000 2.437 211 S HA 0.307 4.774 4.470 -0.005 0.000 0.304 211 S C 1.247 175.836 174.600 -0.018 0.000 1.167 211 S CA 0.460 58.654 58.200 -0.010 0.000 1.106 211 S CB -0.015 63.177 63.200 -0.013 0.000 1.099 211 S HN 0.536 nan 8.310 nan 0.000 0.524 212 E N 3.088 123.269 120.200 -0.032 0.000 2.077 212 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 212 E C 1.778 178.355 176.600 -0.038 0.000 0.989 212 E CA 1.302 57.670 56.400 -0.054 0.000 0.800 212 E CB -0.063 29.602 29.700 -0.057 0.000 0.746 212 E HN 0.799 nan 8.360 nan 0.000 0.452 213 E N 1.236 121.422 120.200 -0.024 0.000 2.049 213 E HA -0.199 4.149 4.350 -0.005 0.000 0.198 213 E C 1.944 178.539 176.600 -0.007 0.000 1.007 213 E CA 1.233 57.624 56.400 -0.014 0.000 0.809 213 E CB -0.171 29.521 29.700 -0.014 0.000 0.749 213 E HN 0.192 nan 8.360 nan 0.000 0.450 214 L N -0.390 120.827 121.223 -0.010 0.000 2.109 214 L HA -0.027 4.310 4.340 -0.005 0.000 0.207 214 L C 2.489 179.367 176.870 0.014 0.000 1.086 214 L CA 0.790 55.625 54.840 -0.007 0.000 0.760 214 L CB -0.462 41.586 42.059 -0.019 0.000 0.910 214 L HN 0.246 nan 8.230 nan 0.000 0.437 215 A N -0.730 122.101 122.820 0.019 0.000 1.902 215 A HA -0.229 4.089 4.320 -0.005 0.000 0.217 215 A C 2.401 180.016 177.584 0.052 0.000 1.181 215 A CA 1.786 53.855 52.037 0.053 0.000 0.623 215 A CB -1.124 17.892 19.000 0.027 0.000 0.818 215 A HN 0.516 nan 8.150 nan 0.000 0.443 216 C N -1.431 117.879 119.300 0.018 0.000 2.429 216 C HA -0.066 4.391 4.460 -0.005 0.000 0.277 216 C C 2.522 177.560 174.990 0.081 0.000 1.262 216 C CA 1.121 60.160 59.018 0.034 0.000 1.733 216 C CB -1.425 26.325 27.740 0.015 0.000 2.010 216 C HN 0.656 nan 8.230 nan 0.000 0.483 217 L N 0.543 121.813 121.223 0.078 0.000 1.976 217 L HA -0.096 4.241 4.340 -0.005 0.000 0.209 217 L C 2.397 179.366 176.870 0.166 0.000 1.071 217 L CA 1.821 56.733 54.840 0.120 0.000 0.746 217 L CB -0.770 41.315 42.059 0.043 0.000 0.890 217 L HN 0.291 nan 8.230 nan 0.000 0.432 218 L N -1.514 119.767 121.223 0.096 0.000 2.127 218 L HA -0.285 4.053 4.340 -0.005 0.000 0.211 218 L C 2.505 179.467 176.870 0.153 0.000 1.089 218 L CA 1.662 56.562 54.840 0.100 0.000 0.757 218 L CB -0.476 41.623 42.059 0.067 0.000 0.899 218 L HN 0.406 nan 8.230 nan 0.000 0.434 219 M N -0.741 118.946 119.600 0.145 0.000 2.123 219 M HA -0.168 4.309 4.480 -0.005 0.000 0.263 219 M C 1.715 178.100 176.300 0.142 0.000 1.069 219 M CA 1.427 56.810 55.300 0.137 0.000 1.133 219 M CB -0.393 32.284 32.600 0.128 0.000 1.356 219 M HN 0.061 nan 8.290 nan 0.000 0.415 220 D N 0.166 120.661 120.400 0.158 0.000 2.220 220 D HA -0.181 4.456 4.640 -0.005 0.000 0.198 220 D C 1.124 177.464 176.300 0.067 0.000 1.001 220 D CA 1.567 55.650 54.000 0.138 0.000 0.875 220 D CB -0.188 40.729 40.800 0.195 0.000 0.921 220 D HN 0.324 nan 8.370 nan 0.000 0.454 221 F N -1.203 118.762 119.950 0.025 0.000 2.641 221 F HA 0.321 4.845 4.527 -0.005 0.000 0.302 221 F C 1.548 177.357 175.800 0.015 0.000 1.098 221 F CA 0.084 58.058 58.000 -0.044 0.000 1.318 221 F CB 0.858 39.758 39.000 -0.167 0.000 1.035 221 F HN -0.015 nan 8.300 nan 0.000 0.551 222 G N 0.938 109.829 108.800 0.151 0.000 2.171 222 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.238 222 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.238 222 G C 0.310 175.267 174.900 0.096 0.000 1.039 222 G CA -0.212 44.952 45.100 0.107 0.000 0.759 222 G HN 0.610 nan 8.290 nan 0.000 0.501 223 A N -0.155 122.725 122.820 0.101 0.000 2.531 223 A HA 0.454 4.771 4.320 -0.005 0.000 0.236 223 A C 0.584 178.193 177.584 0.042 0.000 1.062 223 A CA 0.715 52.793 52.037 0.067 0.000 0.760 223 A CB 0.369 19.407 19.000 0.064 0.000 0.995 223 A HN 0.592 nan 8.150 nan 0.000 0.501 224 D N 1.592 122.001 120.400 0.015 0.000 2.336 224 D HA 0.210 4.847 4.640 -0.005 0.000 0.249 224 D C 1.518 177.781 176.300 -0.063 0.000 1.213 224 D CA 0.613 54.609 54.000 -0.007 0.000 0.870 224 D CB 0.729 41.529 40.800 0.000 0.000 1.076 224 D HN 0.526 nan 8.370 nan 0.000 0.483 225 T N 0.971 115.488 114.554 -0.061 0.000 3.118 225 T HA -0.067 4.280 4.350 -0.005 0.000 0.260 225 T C 0.990 175.587 174.700 -0.172 0.000 1.139 225 T CA 0.495 62.506 62.100 -0.147 0.000 1.085 225 T CB 0.151 68.971 68.868 -0.080 0.000 0.934 225 T HN 0.231 nan 8.240 nan 0.000 0.518 226 Q N 0.578 120.322 119.800 -0.093 0.000 2.217 226 Q HA 0.542 4.879 4.340 -0.005 0.000 0.217 226 Q C 0.629 176.610 176.000 -0.031 0.000 0.844 226 Q CA -0.166 55.599 55.803 -0.062 0.000 0.957 226 Q CB 0.481 29.203 28.738 -0.027 0.000 1.127 226 Q HN 0.687 nan 8.270 nan 0.000 0.503 227 A N 1.049 123.849 122.820 -0.033 0.000 2.425 227 A HA 0.557 4.874 4.320 -0.005 0.000 0.249 227 A C 0.220 177.891 177.584 0.146 0.000 1.084 227 A CA 0.109 52.171 52.037 0.042 0.000 0.781 227 A CB 0.121 19.155 19.000 0.056 0.000 1.019 227 A HN 0.191 nan 8.150 nan 0.000 0.490 228 K N 2.472 122.953 120.400 0.136 0.000 2.221 228 K HA 0.567 4.884 4.320 -0.005 0.000 0.258 228 K C -0.006 176.609 176.600 0.025 0.000 0.944 228 K CA -0.470 55.889 56.287 0.120 0.000 0.823 228 K CB 0.549 33.076 32.500 0.044 0.000 1.113 228 K HN 1.038 nan 8.250 nan 0.000 0.431 229 N N 0.716 119.316 118.700 -0.167 0.000 2.374 229 N HA 0.395 5.132 4.740 -0.005 0.000 0.284 229 N C 1.362 176.791 175.510 -0.135 0.000 1.280 229 N CA 0.148 53.039 53.050 -0.266 0.000 0.963 229 N CB 0.093 38.257 38.487 -0.539 0.000 1.141 229 N HN 0.543 nan 8.380 nan 0.000 0.565 230 A N -0.866 121.880 122.820 -0.124 0.000 1.972 230 A HA -0.126 4.191 4.320 -0.005 0.000 0.219 230 A C 1.407 178.951 177.584 -0.066 0.000 1.169 230 A CA 1.083 53.073 52.037 -0.079 0.000 0.635 230 A CB -0.672 18.285 19.000 -0.072 0.000 0.810 230 A HN 0.728 nan 8.150 nan 0.000 0.446 231 E N -0.919 119.233 120.200 -0.079 0.000 2.463 231 E HA 0.201 4.549 4.350 -0.005 0.000 0.191 231 E C 1.210 177.783 176.600 -0.045 0.000 1.083 231 E CA 0.423 56.790 56.400 -0.055 0.000 0.872 231 E CB -0.289 29.379 29.700 -0.053 0.000 0.966 231 E HN 0.750 nan 8.360 nan 0.000 0.491 232 G N 2.074 110.845 108.800 -0.048 0.000 2.212 232 G HA2 -0.307 3.651 3.960 -0.005 0.000 0.266 232 G HA3 -0.307 3.651 3.960 -0.005 0.000 0.266 232 G C 0.339 175.230 174.900 -0.014 0.000 0.978 232 G CA 0.358 45.442 45.100 -0.027 0.000 0.632 232 G HN 0.202 nan 8.290 nan 0.000 0.537 233 K N 0.741 121.126 120.400 -0.024 0.000 2.185 233 K HA 0.499 4.817 4.320 -0.005 0.000 0.271 233 K C 0.665 177.328 176.600 0.105 0.000 1.013 233 K CA -0.557 55.740 56.287 0.017 0.000 0.943 233 K CB 1.307 33.815 32.500 0.012 0.000 0.998 233 K HN 0.260 nan 8.250 nan 0.000 0.468 234 R N 1.538 122.098 120.500 0.100 0.000 2.543 234 R HA 0.109 4.446 4.340 -0.005 0.000 0.268 234 R C -1.580 174.747 176.300 0.046 0.000 1.067 234 R CA -1.834 54.329 56.100 0.106 0.000 1.142 234 R CB 0.411 30.695 30.300 -0.027 0.000 1.110 234 R HN 0.323 nan 8.270 nan 0.000 0.549 235 P HA -0.168 nan 4.420 nan 0.000 0.215 235 P C 1.252 178.371 177.300 -0.302 0.000 1.157 235 P CA 0.743 63.656 63.100 -0.311 0.000 0.863 235 P CB 0.086 31.391 31.700 -0.659 0.000 0.787 236 V N 0.472 120.046 119.914 -0.566 0.000 2.636 236 V HA -0.276 3.842 4.120 -0.005 0.000 0.258 236 V C 1.722 177.818 176.094 0.003 0.000 1.092 236 V CA 2.039 64.161 62.300 -0.297 0.000 1.110 236 V CB -1.054 30.642 31.823 -0.212 0.000 0.685 236 V HN 0.150 nan 8.190 nan 0.000 0.481 237 E N -0.590 119.602 120.200 -0.013 0.000 2.371 237 E HA 0.004 4.351 4.350 -0.005 0.000 0.194 237 E C 1.996 178.629 176.600 0.055 0.000 1.012 237 E CA 0.615 57.034 56.400 0.032 0.000 0.860 237 E CB -0.022 29.692 29.700 0.024 0.000 0.811 237 E HN 0.575 nan 8.360 nan 0.000 0.502 238 L N 0.818 122.085 121.223 0.073 0.000 2.240 238 L HA 0.006 4.343 4.340 -0.005 0.000 0.211 238 L C 0.618 177.538 176.870 0.083 0.000 1.106 238 L CA 0.017 54.907 54.840 0.083 0.000 0.793 238 L CB 0.185 42.312 42.059 0.113 0.000 0.927 238 L HN -0.061 nan 8.230 nan 0.000 0.446 239 V N 1.113 121.108 119.914 0.134 0.000 2.599 239 V HA 0.044 4.161 4.120 -0.005 0.000 0.300 239 V C -1.689 174.457 176.094 0.087 0.000 1.034 239 V CA -1.231 61.151 62.300 0.136 0.000 1.115 239 V CB -0.250 31.703 31.823 0.216 0.000 0.934 239 V HN 0.106 nan 8.190 nan 0.000 0.485 240 P HA 0.166 nan 4.420 nan 0.000 0.269 240 P C -1.825 175.500 177.300 0.041 0.000 1.215 240 P CA -1.191 61.935 63.100 0.043 0.000 0.780 240 P CB 0.012 31.730 31.700 0.031 0.000 0.898 241 P HA -0.086 nan 4.420 nan 0.000 0.226 241 P C 0.864 178.177 177.300 0.021 0.000 1.153 241 P CA 1.349 64.467 63.100 0.030 0.000 0.777 241 P CB -0.103 31.612 31.700 0.025 0.000 0.794 242 E N -0.076 120.134 120.200 0.017 0.000 2.479 242 E HA 0.106 4.453 4.350 -0.005 0.000 0.193 242 E C 1.045 177.647 176.600 0.003 0.000 1.049 242 E CA -0.089 56.316 56.400 0.009 0.000 0.870 242 E CB -0.377 29.328 29.700 0.008 0.000 0.944 242 E HN 0.201 nan 8.360 nan 0.000 0.492 243 S N 0.616 116.318 115.700 0.004 0.000 2.499 243 S HA 0.362 4.830 4.470 -0.005 0.000 0.279 243 S C -1.827 172.756 174.600 -0.028 0.000 1.219 243 S CA -1.540 56.654 58.200 -0.011 0.000 1.062 243 S CB 1.420 64.616 63.200 -0.007 0.000 0.978 243 S HN 0.037 nan 8.310 nan 0.000 0.489 244 P HA -0.091 nan 4.420 nan 0.000 0.222 244 P C 1.255 178.490 177.300 -0.108 0.000 1.142 244 P CA 0.503 63.567 63.100 -0.060 0.000 0.788 244 P CB 0.131 31.796 31.700 -0.059 0.000 0.767 245 L N -0.570 120.570 121.223 -0.139 0.000 2.056 245 L HA -0.112 4.226 4.340 -0.005 0.000 0.207 245 L C 2.351 179.033 176.870 -0.313 0.000 1.078 245 L CA 1.851 56.514 54.840 -0.295 0.000 0.749 245 L CB -1.449 40.465 42.059 -0.243 0.000 0.901 245 L HN -0.102 nan 8.230 nan 0.000 0.433 246 A N -1.068 121.711 122.820 -0.069 0.000 1.849 246 A HA -0.339 3.978 4.320 -0.005 0.000 0.217 246 A C 2.334 179.936 177.584 0.031 0.000 1.202 246 A CA 2.790 54.867 52.037 0.066 0.000 0.629 246 A CB -1.355 17.691 19.000 0.076 0.000 0.834 246 A HN 0.497 nan 8.150 nan 0.000 0.447 247 Q N -0.961 118.835 119.800 -0.006 0.000 2.443 247 Q HA 0.055 4.392 4.340 -0.005 0.000 0.213 247 Q C 2.016 178.002 176.000 -0.022 0.000 0.982 247 Q CA 1.779 57.581 55.803 -0.003 0.000 0.894 247 Q CB -1.007 27.725 28.738 -0.011 0.000 0.947 247 Q HN 0.782 nan 8.270 nan 0.000 0.480 248 L N -2.069 119.099 121.223 -0.092 0.000 2.145 248 L HA 0.206 4.543 4.340 -0.005 0.000 0.201 248 L C 2.352 179.187 176.870 -0.058 0.000 1.075 248 L CA 0.965 55.727 54.840 -0.131 0.000 0.773 248 L CB 0.021 41.917 42.059 -0.272 0.000 0.936 248 L HN 0.486 nan 8.230 nan 0.000 0.451 249 F N -0.407 119.547 119.950 0.007 0.000 2.075 249 F HA -0.270 4.254 4.527 -0.005 0.000 0.297 249 F C 2.627 178.431 175.800 0.007 0.000 1.113 249 F CA 1.452 59.455 58.000 0.005 0.000 1.218 249 F CB -0.578 38.423 39.000 0.003 0.000 0.984 249 F HN 0.175 nan 8.300 nan 0.000 0.472 250 L N 0.343 121.695 121.223 0.215 0.000 2.265 250 L HA -0.115 4.223 4.340 -0.005 0.000 0.215 250 L C 2.180 179.100 176.870 0.084 0.000 1.117 250 L CA 2.431 57.342 54.840 0.120 0.000 0.782 250 L CB -2.267 39.845 42.059 0.088 0.000 0.914 250 L HN 0.368 nan 8.230 nan 0.000 0.441 251 E N 0.207 120.453 120.200 0.075 0.000 2.274 251 E HA -0.106 4.241 4.350 -0.005 0.000 0.194 251 E C 1.903 178.540 176.600 0.062 0.000 0.996 251 E CA 0.730 57.160 56.400 0.050 0.000 0.840 251 E CB -0.334 29.382 29.700 0.027 0.000 0.772 251 E HN 0.783 nan 8.360 nan 0.000 0.491 252 R N 0.408 120.967 120.500 0.098 0.000 3.039 252 R HA 0.246 4.584 4.340 -0.005 0.000 0.336 252 R C 0.503 176.857 176.300 0.090 0.000 1.258 252 R CA -0.152 56.010 56.100 0.102 0.000 1.125 252 R CB 0.443 30.832 30.300 0.148 0.000 1.427 252 R HN 0.347 nan 8.270 nan 0.000 0.588 253 E N 0.758 120.998 120.200 0.068 0.000 2.042 253 E HA 0.004 4.351 4.350 -0.005 0.000 0.189 253 E C 1.259 177.879 176.600 0.034 0.000 0.974 253 E CA 0.744 57.173 56.400 0.047 0.000 0.806 253 E CB 0.017 29.742 29.700 0.041 0.000 0.769 253 E HN 0.358 nan 8.360 nan 0.000 0.451 254 G N 2.633 111.453 108.800 0.033 0.000 2.527 254 G HA2 0.086 4.043 3.960 -0.005 0.000 0.279 254 G HA3 0.086 4.043 3.960 -0.005 0.000 0.279 254 G C -2.056 172.861 174.900 0.027 0.000 1.374 254 G CA -0.550 44.566 45.100 0.026 0.000 1.053 254 G HN 0.080 nan 8.290 nan 0.000 0.539 255 P HA 0.326 nan 4.420 nan 0.000 0.278 255 P C -2.392 174.927 177.300 0.031 0.000 1.238 255 P CA -1.084 62.032 63.100 0.026 0.000 0.794 255 P CB 0.258 31.971 31.700 0.022 0.000 0.955 256 P HA 0.002 nan 4.420 nan 0.000 0.270 256 P C 0.424 177.748 177.300 0.039 0.000 1.221 256 P CA 0.009 63.135 63.100 0.044 0.000 0.788 256 P CB 0.102 31.831 31.700 0.050 0.000 0.904 257 S N 0.809 116.535 115.700 0.044 0.000 2.608 257 S HA 0.050 4.517 4.470 -0.005 0.000 0.261 257 S C 0.857 175.483 174.600 0.044 0.000 1.314 257 S CA -0.343 57.877 58.200 0.034 0.000 0.992 257 S CB 0.150 63.366 63.200 0.027 0.000 0.935 257 S HN 0.433 nan 8.310 nan 0.000 0.564 258 L N 1.279 122.519 121.223 0.030 0.000 2.307 258 L HA 0.368 4.705 4.340 -0.005 0.000 0.211 258 L C 2.294 179.196 176.870 0.053 0.000 1.099 258 L CA 1.103 55.963 54.840 0.034 0.000 0.816 258 L CB -0.522 41.547 42.059 0.017 0.000 0.952 258 L HN 0.893 nan 8.230 nan 0.000 0.455 259 M N -0.828 118.800 119.600 0.045 0.000 2.175 259 M HA -0.184 4.293 4.480 -0.005 0.000 0.264 259 M C 2.232 178.692 176.300 0.268 0.000 1.063 259 M CA 1.734 57.084 55.300 0.083 0.000 1.119 259 M CB 0.005 32.535 32.600 -0.117 0.000 1.377 259 M HN 0.421 nan 8.290 nan 0.000 0.415 260 Q N 0.820 120.759 119.800 0.231 0.000 2.020 260 Q HA -0.139 4.198 4.340 -0.005 0.000 0.202 260 Q C 1.676 177.748 176.000 0.120 0.000 0.982 260 Q CA 1.856 57.788 55.803 0.215 0.000 0.838 260 Q CB -0.515 28.311 28.738 0.146 0.000 0.899 260 Q HN 0.541 nan 8.270 nan 0.000 0.423 261 L N -0.551 120.729 121.223 0.094 0.000 2.079 261 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 261 L C 2.562 179.477 176.870 0.074 0.000 1.081 261 L CA 1.012 55.894 54.840 0.070 0.000 0.752 261 L CB -0.531 41.561 42.059 0.054 0.000 0.896 261 L HN 0.387 nan 8.230 nan 0.000 0.433 262 C N -0.773 118.583 119.300 0.093 0.000 2.440 262 C HA -0.136 4.321 4.460 -0.005 0.000 0.278 262 C C 3.029 178.078 174.990 0.099 0.000 1.295 262 C CA 0.710 59.784 59.018 0.094 0.000 1.738 262 C CB -0.870 26.931 27.740 0.103 0.000 1.987 262 C HN 0.473 nan 8.230 nan 0.000 0.492 263 R N 0.602 121.163 120.500 0.102 0.000 2.066 263 R HA -0.066 4.272 4.340 -0.005 0.000 0.232 263 R C 2.112 178.424 176.300 0.021 0.000 1.131 263 R CA 1.347 57.452 56.100 0.008 0.000 0.955 263 R CB -0.370 29.789 30.300 -0.236 0.000 0.851 263 R HN 0.449 nan 8.270 nan 0.000 0.432 264 L N 0.547 121.789 121.223 0.032 0.000 2.021 264 L HA -0.268 4.069 4.340 -0.005 0.000 0.215 264 L C 2.792 179.711 176.870 0.082 0.000 1.074 264 L CA 1.779 56.657 54.840 0.064 0.000 0.760 264 L CB -0.530 41.566 42.059 0.061 0.000 0.889 264 L HN 0.165 nan 8.230 nan 0.000 0.433 265 R N 0.709 121.251 120.500 0.071 0.000 2.062 265 R HA -0.094 4.243 4.340 -0.005 0.000 0.231 265 R C 2.112 178.457 176.300 0.075 0.000 1.136 265 R CA 1.708 57.846 56.100 0.064 0.000 0.948 265 R CB -0.697 29.634 30.300 0.051 0.000 0.845 265 R HN 0.298 nan 8.270 nan 0.000 0.430 266 I N 0.194 120.820 120.570 0.094 0.000 2.286 266 I HA -0.264 3.904 4.170 -0.005 0.000 0.248 266 I C 2.212 178.470 176.117 0.235 0.000 1.115 266 I CA 1.458 62.837 61.300 0.132 0.000 1.392 266 I CB -0.280 37.807 38.000 0.145 0.000 1.065 266 I HN 0.166 nan 8.210 nan 0.000 0.418 267 R N 0.587 121.228 120.500 0.235 0.000 2.189 267 R HA -0.112 4.225 4.340 -0.005 0.000 0.218 267 R C 2.189 178.673 176.300 0.307 0.000 1.074 267 R CA 0.648 56.956 56.100 0.347 0.000 0.991 267 R CB -0.142 30.355 30.300 0.329 0.000 0.883 267 R HN 0.285 nan 8.270 nan 0.000 0.457 268 K N 0.258 120.770 120.400 0.187 0.000 2.366 268 K HA -0.048 4.269 4.320 -0.005 0.000 0.198 268 K C 1.328 177.948 176.600 0.033 0.000 1.044 268 K CA 0.554 56.917 56.287 0.127 0.000 0.973 268 K CB 0.111 32.665 32.500 0.091 0.000 0.767 268 K HN 0.168 nan 8.250 nan 0.000 0.475 269 C N 0.831 120.112 119.300 -0.032 0.000 2.456 269 C HA 0.086 4.543 4.460 -0.005 0.000 0.279 269 C C 0.454 175.168 174.990 -0.461 0.000 1.427 269 C CA -0.110 58.762 59.018 -0.243 0.000 1.778 269 C CB -1.037 26.495 27.740 -0.346 0.000 1.842 269 C HN 0.193 nan 8.230 nan 0.000 0.531 270 F N 0.348 120.158 119.950 -0.233 0.000 2.421 270 F HA 0.524 5.048 4.527 -0.005 0.000 0.337 270 F C 1.075 176.701 175.800 -0.290 0.000 1.105 270 F CA -0.280 57.485 58.000 -0.393 0.000 1.049 270 F CB 0.455 38.972 39.000 -0.804 0.000 1.139 270 F HN 0.082 nan 8.300 nan 0.000 0.479 271 G N 2.352 111.155 108.800 0.005 0.000 2.616 271 G HA2 0.342 4.299 3.960 -0.005 0.000 0.268 271 G HA3 0.342 4.299 3.960 -0.005 0.000 0.268 271 G C -0.173 174.841 174.900 0.191 0.000 1.213 271 G CA -0.796 44.353 45.100 0.082 0.000 0.926 271 G HN 0.432 nan 8.290 nan 0.000 0.523 272 I N 0.378 121.063 120.570 0.191 0.000 2.906 272 I HA -0.090 4.077 4.170 -0.005 0.000 0.301 272 I C 1.259 177.500 176.117 0.207 0.000 1.221 272 I CA 1.061 62.484 61.300 0.205 0.000 1.435 272 I CB -0.406 37.669 38.000 0.125 0.000 1.345 272 I HN 0.805 nan 8.210 nan 0.000 0.558 273 Q N 3.588 123.537 119.800 0.248 0.000 2.481 273 Q HA -0.235 4.102 4.340 -0.005 0.000 0.272 273 Q C 0.260 176.413 176.000 0.255 0.000 1.157 273 Q CA 0.551 56.488 55.803 0.223 0.000 0.935 273 Q CB -0.543 28.284 28.738 0.148 0.000 1.338 273 Q HN 0.681 nan 8.270 nan 0.000 0.494 274 Q N -1.910 118.044 119.800 0.256 0.000 2.189 274 Q HA 0.094 4.431 4.340 -0.005 0.000 0.223 274 Q C 0.667 176.564 176.000 -0.171 0.000 0.828 274 Q CA 0.398 56.223 55.803 0.037 0.000 0.967 274 Q CB 0.342 29.123 28.738 0.072 0.000 1.139 274 Q HN 0.548 nan 8.270 nan 0.000 0.497 275 H N -0.288 118.687 119.070 -0.159 0.000 2.518 275 H HA -0.106 4.447 4.556 -0.005 0.000 0.289 275 H C 1.698 176.765 175.328 -0.435 0.000 1.051 275 H CA 1.676 57.474 56.048 -0.416 0.000 1.280 275 H CB -0.277 29.369 29.762 -0.193 0.000 1.380 275 H HN 0.560 nan 8.280 nan 0.000 0.566 276 H N -0.091 118.945 119.070 -0.057 0.000 2.518 276 H HA -0.002 4.552 4.556 -0.005 0.000 0.289 276 H C 1.504 176.773 175.328 -0.098 0.000 1.051 276 H CA 0.995 57.006 56.048 -0.062 0.000 1.280 276 H CB -0.074 29.681 29.762 -0.011 0.000 1.380 276 H HN 0.155 nan 8.280 nan 0.000 0.566 277 K N 0.451 120.508 120.400 -0.571 0.000 2.504 277 K HA 0.056 4.373 4.320 -0.005 0.000 0.195 277 K C 1.528 178.039 176.600 -0.148 0.000 1.036 277 K CA 0.537 56.658 56.287 -0.276 0.000 0.984 277 K CB 0.038 32.462 32.500 -0.127 0.000 0.788 277 K HN 0.400 nan 8.250 nan 0.000 0.488 278 I N 0.966 121.313 120.570 -0.371 0.000 2.502 278 I HA -0.318 3.849 4.170 -0.005 0.000 0.258 278 I C 1.811 177.900 176.117 -0.047 0.000 1.172 278 I CA 1.163 62.329 61.300 -0.223 0.000 1.430 278 I CB -0.426 37.393 38.000 -0.301 0.000 1.086 278 I HN 0.203 nan 8.210 nan 0.000 0.440 279 T N 0.535 115.073 114.554 -0.027 0.000 2.759 279 T HA -0.163 4.184 4.350 -0.005 0.000 0.269 279 T C 1.813 176.534 174.700 0.034 0.000 1.042 279 T CA 1.143 63.255 62.100 0.020 0.000 1.140 279 T CB -0.057 68.842 68.868 0.051 0.000 0.864 279 T HN 0.196 nan 8.240 nan 0.000 0.455 280 K N 0.703 121.129 120.400 0.044 0.000 2.432 280 K HA 0.207 4.524 4.320 -0.005 0.000 0.196 280 K C 0.831 177.465 176.600 0.058 0.000 1.038 280 K CA 0.063 56.383 56.287 0.054 0.000 0.986 280 K CB -0.378 32.159 32.500 0.062 0.000 0.782 280 K HN 0.397 nan 8.250 nan 0.000 0.485 281 L N 0.905 122.169 121.223 0.068 0.000 2.464 281 L HA 0.063 4.400 4.340 -0.005 0.000 0.264 281 L C 0.339 177.238 176.870 0.047 0.000 1.199 281 L CA -0.476 54.405 54.840 0.070 0.000 0.818 281 L CB 0.522 42.636 42.059 0.092 0.000 1.102 281 L HN -0.293 nan 8.230 nan 0.000 0.473 282 V N 3.371 123.309 119.914 0.040 0.000 2.364 282 V HA 0.496 4.613 4.120 -0.005 0.000 0.272 282 V C -0.143 175.969 176.094 0.031 0.000 1.036 282 V CA -0.212 62.107 62.300 0.030 0.000 0.880 282 V CB 1.055 32.892 31.823 0.023 0.000 0.991 282 V HN 0.447 nan 8.190 nan 0.000 0.460 283 L N 6.877 128.117 121.223 0.028 0.000 2.983 283 L HA 0.475 4.812 4.340 -0.005 0.000 0.249 283 L C -2.723 174.162 176.870 0.024 0.000 0.963 283 L CA -0.700 54.158 54.840 0.029 0.000 1.011 283 L CB 2.372 44.457 42.059 0.042 0.000 1.607 283 L HN 0.369 nan 8.230 nan 0.000 0.447 284 P HA 0.092 nan 4.420 nan 0.000 0.265 284 P C 0.140 177.452 177.300 0.019 0.000 1.187 284 P CA 0.078 63.187 63.100 0.013 0.000 0.766 284 P CB 0.730 32.433 31.700 0.005 0.000 0.820 285 E N 2.668 122.878 120.200 0.016 0.000 2.118 285 E HA -0.250 4.097 4.350 -0.005 0.000 0.195 285 E C 1.288 177.902 176.600 0.023 0.000 0.992 285 E CA 1.952 58.364 56.400 0.019 0.000 0.804 285 E CB -0.568 29.140 29.700 0.014 0.000 0.741 285 E HN 0.550 nan 8.360 nan 0.000 0.458 286 D N -0.388 120.021 120.400 0.015 0.000 2.265 286 D HA -0.195 4.442 4.640 -0.005 0.000 0.208 286 D C 1.723 178.046 176.300 0.039 0.000 0.977 286 D CA 1.083 55.091 54.000 0.014 0.000 0.871 286 D CB -0.318 40.476 40.800 -0.010 0.000 0.925 286 D HN 0.396 nan 8.370 nan 0.000 0.485 287 L N -0.997 120.255 121.223 0.050 0.000 2.470 287 L HA 0.188 4.526 4.340 -0.005 0.000 0.219 287 L C 2.413 179.353 176.870 0.117 0.000 1.071 287 L CA 0.082 54.986 54.840 0.106 0.000 0.850 287 L CB -0.014 42.089 42.059 0.074 0.000 1.040 287 L HN -0.133 nan 8.230 nan 0.000 0.475 288 K N 0.228 120.666 120.400 0.064 0.000 2.097 288 K HA -0.190 4.127 4.320 -0.005 0.000 0.206 288 K C 2.030 178.645 176.600 0.025 0.000 1.049 288 K CA 1.343 57.652 56.287 0.037 0.000 0.933 288 K CB -0.042 32.472 32.500 0.024 0.000 0.717 288 K HN 0.371 nan 8.250 nan 0.000 0.442 289 Q N -0.394 119.432 119.800 0.043 0.000 2.137 289 Q HA -0.099 4.238 4.340 -0.005 0.000 0.198 289 Q C 1.899 177.910 176.000 0.018 0.000 0.960 289 Q CA 0.960 56.781 55.803 0.030 0.000 0.847 289 Q CB -0.113 28.647 28.738 0.037 0.000 0.915 289 Q HN 0.246 nan 8.270 nan 0.000 0.448 290 F N 1.575 121.464 119.950 -0.102 0.000 2.102 290 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 290 F C 1.695 177.350 175.800 -0.243 0.000 1.105 290 F CA 1.290 59.187 58.000 -0.172 0.000 1.239 290 F CB -0.253 38.669 39.000 -0.129 0.000 0.991 290 F HN -0.045 nan 8.300 nan 0.000 0.474 291 L N -0.187 120.909 121.223 -0.212 0.000 2.187 291 L HA -0.218 4.120 4.340 -0.005 0.000 0.213 291 L C 1.919 178.656 176.870 -0.222 0.000 1.100 291 L CA 1.077 55.753 54.840 -0.273 0.000 0.765 291 L CB -0.532 41.490 42.059 -0.061 0.000 0.904 291 L HN 0.285 nan 8.230 nan 0.000 0.437 292 L N -2.260 118.877 121.223 -0.143 0.000 2.766 292 L HA 0.148 4.486 4.340 -0.005 0.000 0.242 292 L C -0.120 176.813 176.870 0.106 0.000 1.136 292 L CA -0.207 54.640 54.840 0.011 0.000 0.933 292 L CB 0.135 42.199 42.059 0.008 0.000 1.241 292 L HN 0.226 nan 8.230 nan 0.000 0.522 293 H N -0.978 117.964 119.070 -0.213 0.000 3.030 293 H HA -0.081 4.472 4.556 -0.005 0.000 0.324 293 H C -0.639 174.654 175.328 -0.058 0.000 1.323 293 H CA 0.242 56.176 56.048 -0.190 0.000 1.207 293 H CB -1.965 27.621 29.762 -0.293 0.000 1.442 293 H HN 0.148 nan 8.280 nan 0.000 0.443 294 L N 0.000 121.237 121.223 0.023 0.000 2.949 294 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 294 L CA 0.000 54.862 54.840 0.038 0.000 0.813 294 L CB 0.000 42.078 42.059 0.032 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502