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 1bn4_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.329 175.328 0.002 0.000 0.993 4 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N 0.694 121.992 121.300 -0.004 0.000 2.112 5 W HA 0.018 nan 4.660 nan 0.000 0.349 5 W C -1.383 175.106 176.519 -0.050 0.000 1.289 5 W CA -0.832 56.486 57.345 -0.045 0.000 1.256 5 W CB 0.779 30.029 29.460 -0.350 0.000 1.148 5 W HN -0.291 8.058 8.180 0.282 0.000 0.590 6 G N -1.684 107.245 108.800 0.215 0.000 2.578 6 G HA2 0.064 nan 3.960 nan 0.000 0.302 6 G HA3 0.064 nan 3.960 nan 0.000 0.302 6 G C -2.958 171.897 174.900 -0.075 0.000 1.243 6 G CA 0.366 45.398 45.100 -0.112 0.000 0.843 6 G HN 0.007 8.656 8.290 0.598 0.000 0.486 7 Y N 0.057 120.349 120.300 -0.013 0.000 2.706 7 Y HA 0.321 nan 4.550 nan 0.000 0.255 7 Y C -0.122 175.703 175.900 -0.126 0.000 1.163 7 Y CA -1.362 56.722 58.100 -0.027 0.000 1.174 7 Y CB 0.660 39.101 38.460 -0.032 0.000 1.200 7 Y HN 0.260 8.459 8.280 -0.134 0.000 0.544 8 G N -0.382 108.393 108.800 -0.042 0.000 2.522 8 G HA2 0.241 nan 3.960 nan 0.000 0.304 8 G HA3 0.241 nan 3.960 nan 0.000 0.304 8 G C -0.977 173.864 174.900 -0.098 0.000 1.210 8 G CA -0.877 44.186 45.100 -0.062 0.000 0.960 8 G HN -0.432 7.981 8.290 -0.063 -0.161 0.497 9 K N -0.513 119.796 120.400 -0.152 0.000 2.103 9 K HA -0.280 nan 4.320 nan 0.000 0.207 9 K C 1.823 178.217 176.600 -0.345 0.000 1.048 9 K CA 2.282 58.414 56.287 -0.257 0.000 0.930 9 K CB -0.005 32.256 32.500 -0.398 0.000 0.716 9 K HN 0.434 8.612 8.250 -0.120 0.000 0.444 10 H N -7.516 111.471 119.070 -0.139 0.000 2.563 10 H HA 0.034 nan 4.556 nan 0.000 0.264 10 H C -0.187 174.732 175.328 -0.680 0.000 0.957 10 H CA 1.500 57.339 56.048 -0.348 0.000 1.173 10 H CB 0.207 29.867 29.762 -0.169 0.000 1.420 10 H HN 0.116 8.248 8.280 -0.206 0.024 0.551 11 N N -3.543 114.959 118.700 -0.329 0.000 2.217 11 N HA 0.035 nan 4.740 nan 0.000 0.239 11 N C -0.222 175.351 175.510 0.105 0.000 1.330 11 N CA -0.956 52.005 53.050 -0.149 0.000 0.838 11 N CB 0.726 39.200 38.487 -0.021 0.000 1.287 11 N HN -0.682 7.475 8.380 -0.194 0.106 0.498 12 G N 1.744 110.547 108.800 0.004 0.000 2.570 12 G HA2 0.215 nan 3.960 nan 0.000 0.276 12 G HA3 0.215 nan 3.960 nan 0.000 0.276 12 G C -1.689 172.851 174.900 -0.600 0.000 1.346 12 G CA -1.440 43.597 45.100 -0.105 0.000 1.034 12 G HN 0.099 8.407 8.290 -0.074 -0.063 0.512 13 P HA -0.290 nan 4.420 nan 0.000 0.218 13 P C 0.317 177.136 177.300 -0.801 0.000 1.152 13 P CA 2.528 64.541 63.100 -1.813 0.000 0.857 13 P CB -0.150 30.893 31.700 -1.094 0.000 0.787 14 E N -4.923 115.040 120.200 -0.395 0.000 2.418 14 E HA -0.268 nan 4.350 nan 0.000 0.197 14 E C 0.769 177.315 176.600 -0.091 0.000 1.026 14 E CA 1.871 58.154 56.400 -0.195 0.000 0.862 14 E CB -1.573 28.002 29.700 -0.209 0.000 0.799 14 E HN 0.358 8.456 8.360 -0.378 0.035 0.518 15 H N -2.014 117.033 119.070 -0.038 0.000 2.654 15 H HA 0.169 nan 4.556 nan 0.000 0.264 15 H C 2.204 177.610 175.328 0.129 0.000 0.954 15 H CA 1.088 57.163 56.048 0.045 0.000 1.199 15 H CB 0.903 30.710 29.762 0.076 0.000 1.446 15 H HN 0.250 8.377 8.280 0.035 0.174 0.516 16 W N -0.065 121.325 121.300 0.150 0.000 2.308 16 W HA -0.344 nan 4.660 nan 0.000 0.301 16 W C 1.681 178.282 176.519 0.138 0.000 1.220 16 W CA 3.198 60.634 57.345 0.151 0.000 1.240 16 W CB -1.464 28.039 29.460 0.071 0.000 1.142 16 W HN -0.664 7.533 8.180 0.204 0.106 0.521 17 H N -4.327 114.927 119.070 0.307 0.000 2.457 17 H HA -0.255 nan 4.556 nan 0.000 0.297 17 H C 1.248 176.644 175.328 0.114 0.000 1.092 17 H CA 2.245 58.403 56.048 0.183 0.000 1.309 17 H CB -0.670 29.152 29.762 0.100 0.000 1.382 17 H HN -0.015 8.507 8.280 0.450 0.027 0.535 18 K N -1.393 118.724 120.400 -0.473 0.000 2.097 18 K HA -0.221 nan 4.320 nan 0.000 0.206 18 K C 0.817 177.307 176.600 -0.182 0.000 1.049 18 K CA 2.077 58.182 56.287 -0.304 0.000 0.933 18 K CB 0.087 32.415 32.500 -0.286 0.000 0.717 18 K HN -0.341 7.510 8.250 -0.609 0.034 0.442 19 D N -3.644 116.624 120.400 -0.220 0.000 2.338 19 D HA 0.006 nan 4.640 nan 0.000 0.208 19 D C 0.236 176.037 176.300 -0.831 0.000 0.997 19 D CA 1.701 55.380 54.000 -0.534 0.000 0.880 19 D CB 1.598 41.979 40.800 -0.698 0.000 0.980 19 D HN -0.744 7.562 8.370 -0.107 0.000 0.509 20 F N -1.335 118.604 119.950 -0.018 0.000 2.691 20 F HA 0.520 nan 4.527 nan 0.000 0.371 20 F C -1.852 173.971 175.800 0.038 0.000 1.159 20 F CA -3.286 54.700 58.000 -0.023 0.000 1.174 20 F CB 0.094 39.036 39.000 -0.096 0.000 1.419 20 F HN -0.127 8.189 8.300 0.025 0.000 0.514 21 P HA -0.252 nan 4.420 nan 0.000 0.218 21 P C 1.106 178.487 177.300 0.135 0.000 1.146 21 P CA 2.637 65.816 63.100 0.132 0.000 0.813 21 P CB -0.031 31.713 31.700 0.073 0.000 0.778 22 I N -3.379 117.271 120.570 0.132 0.000 2.850 22 I HA -0.295 nan 4.170 nan 0.000 0.266 22 I C 0.604 176.789 176.117 0.115 0.000 1.257 22 I CA 0.422 61.784 61.300 0.104 0.000 1.465 22 I CB -0.643 37.407 38.000 0.084 0.000 1.091 22 I HN -0.333 7.928 8.210 0.148 0.037 0.467 23 A N 0.175 123.093 122.820 0.164 0.000 2.032 23 A HA -0.329 nan 4.320 nan 0.000 0.221 23 A C 1.345 178.999 177.584 0.117 0.000 1.165 23 A CA 2.866 55.010 52.037 0.178 0.000 0.645 23 A CB -0.497 18.673 19.000 0.283 0.000 0.807 23 A HN -0.043 8.057 8.150 0.204 0.172 0.453 24 K N -3.285 117.170 120.400 0.092 0.000 2.576 24 K HA 0.114 nan 4.320 nan 0.000 0.209 24 K C -0.061 176.564 176.600 0.042 0.000 1.049 24 K CA -1.744 54.569 56.287 0.042 0.000 1.140 24 K CB -0.463 32.043 32.500 0.010 0.000 0.871 24 K HN -0.422 7.863 8.250 0.111 0.032 0.479 25 G N -0.648 108.187 108.800 0.058 0.000 2.583 25 G HA2 -0.102 nan 3.960 nan 0.000 0.275 25 G HA3 -0.102 nan 3.960 nan 0.000 0.275 25 G C 0.550 175.480 174.900 0.049 0.000 1.342 25 G CA -0.354 44.778 45.100 0.053 0.000 1.030 25 G HN 0.075 8.235 8.290 0.072 0.173 0.520 26 E N -1.150 119.081 120.200 0.052 0.000 2.318 26 E HA -0.027 nan 4.350 nan 0.000 0.193 26 E C 0.014 176.659 176.600 0.074 0.000 0.998 26 E CA 0.947 57.379 56.400 0.053 0.000 0.859 26 E CB 0.592 30.320 29.700 0.047 0.000 0.812 26 E HN 0.341 8.732 8.360 0.051 0.000 0.492 27 R N -2.581 117.975 120.500 0.094 0.000 2.782 27 R HA 0.257 nan 4.340 nan 0.000 0.293 27 R C -0.878 175.520 176.300 0.164 0.000 1.333 27 R CA -1.462 54.722 56.100 0.139 0.000 1.479 27 R CB 0.030 30.416 30.300 0.143 0.000 1.306 27 R HN -0.658 7.937 8.270 0.085 -0.274 0.654 28 Q N 0.043 119.924 119.800 0.135 0.000 2.259 28 Q HA 0.388 nan 4.340 nan 0.000 0.246 28 Q C -0.837 175.250 176.000 0.145 0.000 0.920 28 Q CA -0.651 55.232 55.803 0.132 0.000 0.895 28 Q CB 2.036 30.829 28.738 0.091 0.000 1.220 28 Q HN 0.088 8.422 8.270 0.107 0.000 0.439 29 S N 1.684 117.465 115.700 0.136 0.000 2.638 29 S HA 0.676 nan 4.470 nan 0.000 0.302 29 S C -2.542 172.022 174.600 -0.061 0.000 1.096 29 S CA -2.660 55.554 58.200 0.024 0.000 0.953 29 S CB 1.239 64.451 63.200 0.021 0.000 1.107 29 S HN 0.085 8.487 8.310 0.153 0.000 0.503 30 P HA 0.543 nan 4.420 nan 0.000 0.293 30 P C -1.755 175.323 177.300 -0.370 0.000 1.304 30 P CA -1.162 61.542 63.100 -0.660 0.000 0.767 30 P CB 1.065 32.183 31.700 -0.969 0.000 1.247 31 V N -8.551 111.130 119.914 -0.389 0.000 3.160 31 V HA 0.506 nan 4.120 nan 0.000 0.310 31 V C -1.753 174.244 176.094 -0.162 0.000 1.181 31 V CA -2.802 59.348 62.300 -0.251 0.000 1.047 31 V CB 3.179 34.762 31.823 -0.400 0.000 1.068 31 V HN -0.481 7.407 8.190 -0.504 0.000 0.441 32 D N -0.529 119.778 120.400 -0.155 0.000 2.264 32 D HA 0.284 nan 4.640 nan 0.000 0.250 32 D C -0.008 176.174 176.300 -0.197 0.000 1.113 32 D CA -0.695 53.226 54.000 -0.132 0.000 0.871 32 D CB 1.372 42.105 40.800 -0.112 0.000 1.167 32 D HN 0.221 8.494 8.370 -0.162 0.000 0.447 33 I N 5.977 126.403 120.570 -0.239 0.000 2.287 33 I HA -0.006 nan 4.170 nan 0.000 0.290 33 I C -1.367 174.533 176.117 -0.362 0.000 1.069 33 I CA -0.703 60.355 61.300 -0.404 0.000 1.237 33 I CB 0.785 38.361 38.000 -0.706 0.000 1.418 33 I HN 0.591 8.574 8.210 -0.191 0.112 0.481 34 D N 8.541 128.790 120.400 -0.253 0.000 2.374 34 D HA 0.095 nan 4.640 nan 0.000 0.240 34 D C 1.322 177.522 176.300 -0.167 0.000 1.229 34 D CA 0.165 54.070 54.000 -0.159 0.000 0.895 34 D CB 1.086 41.837 40.800 -0.082 0.000 1.046 34 D HN 0.236 8.465 8.370 -0.234 0.000 0.498 35 T N 4.828 119.265 114.554 -0.195 0.000 2.833 35 T HA -0.209 nan 4.350 nan 0.000 0.269 35 T C 1.907 176.528 174.700 -0.131 0.000 1.054 35 T CA 2.657 64.678 62.100 -0.132 0.000 1.135 35 T CB -0.324 68.487 68.868 -0.095 0.000 0.869 35 T HN 0.509 8.931 8.240 -0.206 -0.306 0.466 36 H N 0.810 119.898 119.070 0.030 0.000 2.495 36 H HA 0.029 nan 4.556 nan 0.000 0.287 36 H C 1.367 176.705 175.328 0.016 0.000 1.033 36 H CA 2.253 58.318 56.048 0.028 0.000 1.307 36 H CB -0.125 29.646 29.762 0.016 0.000 1.401 36 H HN 0.383 8.625 8.280 -0.149 -0.051 0.555 37 T N -7.474 107.132 114.554 0.087 0.000 3.054 37 T HA 0.139 nan 4.350 nan 0.000 0.255 37 T C 0.007 174.723 174.700 0.027 0.000 1.035 37 T CA -0.787 61.343 62.100 0.050 0.000 0.941 37 T CB 0.118 69.003 68.868 0.028 0.000 1.026 37 T HN -0.527 7.856 8.240 0.045 -0.116 0.533 38 A N 2.267 125.101 122.820 0.023 0.000 2.440 38 A HA 0.010 nan 4.320 nan 0.000 0.251 38 A C -1.238 176.378 177.584 0.052 0.000 1.089 38 A CA 0.029 52.090 52.037 0.039 0.000 0.779 38 A CB 0.854 19.902 19.000 0.081 0.000 1.022 38 A HN -0.556 7.607 8.150 0.021 0.000 0.492 39 K N 4.098 124.525 120.400 0.045 0.000 2.234 39 K HA 0.218 nan 4.320 nan 0.000 0.277 39 K C -0.844 175.764 176.600 0.012 0.000 1.038 39 K CA -1.528 54.777 56.287 0.030 0.000 0.888 39 K CB 2.097 34.604 32.500 0.011 0.000 1.091 39 K HN 0.235 8.515 8.250 0.050 0.000 0.467 40 Y N 7.597 127.838 120.300 -0.098 0.000 2.544 40 Y HA -0.129 nan 4.550 nan 0.000 0.330 40 Y C -1.199 174.644 175.900 -0.095 0.000 1.136 40 Y CA -0.483 57.526 58.100 -0.152 0.000 1.417 40 Y CB 0.394 38.766 38.460 -0.147 0.000 1.229 40 Y HN 0.308 8.666 8.280 0.130 0.000 0.532 41 D N 8.542 128.511 120.400 -0.718 0.000 2.453 41 D HA 0.399 nan 4.640 nan 0.000 0.238 41 D C -1.153 174.667 176.300 -0.801 0.000 1.088 41 D CA -3.222 50.403 54.000 -0.626 0.000 0.854 41 D CB 1.611 42.254 40.800 -0.263 0.000 1.076 41 D HN 0.338 8.428 8.370 -0.467 0.000 0.533 42 P HA -0.004 nan 4.420 nan 0.000 0.233 42 P C -0.317 176.877 177.300 -0.177 0.000 1.167 42 P CA 0.813 63.653 63.100 -0.435 0.000 0.770 42 P CB 0.188 31.738 31.700 -0.250 0.000 0.837 43 S N -0.472 115.127 115.700 -0.168 0.000 2.593 43 S HA -0.048 nan 4.470 nan 0.000 0.217 43 S C 0.273 174.844 174.600 -0.048 0.000 0.966 43 S CA 0.200 58.352 58.200 -0.080 0.000 0.914 43 S CB 0.498 63.658 63.200 -0.067 0.000 0.776 43 S HN -0.228 8.212 8.310 -0.223 -0.263 0.523 44 L N 2.939 124.125 121.223 -0.062 0.000 2.367 44 L HA -0.051 nan 4.340 nan 0.000 0.275 44 L C -0.712 176.187 176.870 0.048 0.000 1.129 44 L CA 0.144 54.990 54.840 0.010 0.000 0.839 44 L CB 0.202 42.254 42.059 -0.012 0.000 1.133 44 L HN -0.821 7.258 8.230 -0.128 0.075 0.453 45 K N 5.981 126.428 120.400 0.078 0.000 2.090 45 K HA 0.307 nan 4.320 nan 0.000 0.250 45 K C -2.114 174.562 176.600 0.127 0.000 1.004 45 K CA -2.272 54.057 56.287 0.070 0.000 0.919 45 K CB -0.204 32.316 32.500 0.034 0.000 1.045 45 K HN -0.241 8.059 8.250 0.082 0.000 0.471 46 P HA 0.043 nan 4.420 nan 0.000 0.274 46 P C -1.434 175.896 177.300 0.049 0.000 1.237 46 P CA -0.631 62.535 63.100 0.110 0.000 0.793 46 P CB 0.623 32.350 31.700 0.046 0.000 0.977 47 L N -0.074 121.160 121.223 0.019 0.000 2.452 47 L HA 0.267 nan 4.340 nan 0.000 0.267 47 L C -0.033 176.759 176.870 -0.130 0.000 1.188 47 L CA 0.125 54.882 54.840 -0.138 0.000 0.821 47 L CB 0.762 42.683 42.059 -0.230 0.000 1.102 47 L HN 0.245 8.536 8.230 0.102 0.000 0.470 48 S N 2.329 117.927 115.700 -0.169 0.000 2.733 48 S HA 0.256 nan 4.470 nan 0.000 0.307 48 S C -2.178 172.289 174.600 -0.222 0.000 1.127 48 S CA -1.008 57.099 58.200 -0.156 0.000 1.097 48 S CB 0.901 64.033 63.200 -0.113 0.000 1.003 48 S HN 0.560 8.749 8.310 -0.202 0.000 0.477 49 V N 7.382 127.129 119.914 -0.278 0.000 2.311 49 V HA 0.330 nan 4.120 nan 0.000 0.275 49 V C -0.486 175.375 176.094 -0.388 0.000 1.022 49 V CA -0.785 61.239 62.300 -0.460 0.000 0.830 49 V CB 0.002 31.447 31.823 -0.629 0.000 1.012 49 V HN 0.600 8.648 8.190 -0.235 0.000 0.452 50 S N 9.343 124.892 115.700 -0.251 0.000 2.567 50 S HA 0.363 nan 4.470 nan 0.000 0.262 50 S C -0.898 173.772 174.600 0.116 0.000 1.237 50 S CA -0.907 57.246 58.200 -0.078 0.000 1.093 50 S CB 0.069 63.252 63.200 -0.028 0.000 1.095 50 S HN 0.635 8.819 8.310 -0.211 0.000 0.489 51 Y N 3.358 123.636 120.300 -0.037 0.000 2.555 51 Y HA 0.035 nan 4.550 nan 0.000 0.259 51 Y C 0.176 176.066 175.900 -0.017 0.000 1.179 51 Y CA -1.968 56.110 58.100 -0.036 0.000 1.230 51 Y CB -0.332 38.096 38.460 -0.053 0.000 1.146 51 Y HN 0.261 8.540 8.280 -0.001 0.000 0.526 52 D N -0.806 119.670 120.400 0.127 0.000 2.264 52 D HA -0.218 nan 4.640 nan 0.000 0.208 52 D C 0.988 177.329 176.300 0.068 0.000 0.966 52 D CA 2.240 56.285 54.000 0.074 0.000 0.864 52 D CB -0.884 39.939 40.800 0.039 0.000 0.933 52 D HN 0.047 8.415 8.370 0.102 0.063 0.499 53 Q N -2.240 117.607 119.800 0.078 0.000 2.188 53 Q HA 0.191 nan 4.340 nan 0.000 0.212 53 Q C -1.019 175.036 176.000 0.092 0.000 0.846 53 Q CA -1.397 54.448 55.803 0.071 0.000 0.989 53 Q CB -0.088 28.684 28.738 0.057 0.000 1.114 53 Q HN -0.524 7.768 8.270 0.093 0.034 0.488 54 A N 0.513 123.397 122.820 0.106 0.000 2.546 54 A HA -0.013 nan 4.320 nan 0.000 0.243 54 A C -0.883 176.849 177.584 0.246 0.000 1.063 54 A CA 1.043 53.171 52.037 0.151 0.000 0.757 54 A CB 0.312 19.358 19.000 0.077 0.000 0.991 54 A HN -0.845 7.290 8.150 0.103 0.076 0.503 55 T N 5.432 120.181 114.554 0.324 0.000 2.912 55 T HA 0.290 nan 4.350 nan 0.000 0.326 55 T C -1.213 173.605 174.700 0.196 0.000 1.080 55 T CA -0.788 61.445 62.100 0.222 0.000 1.000 55 T CB 0.323 69.274 68.868 0.138 0.000 1.008 55 T HN 0.429 8.888 8.240 0.365 0.000 0.473 56 S N 5.805 121.509 115.700 0.007 0.000 2.584 56 S HA 0.508 nan 4.470 nan 0.000 0.273 56 S C -0.296 174.192 174.600 -0.185 0.000 1.311 56 S CA -0.203 57.732 58.200 -0.442 0.000 1.034 56 S CB 0.903 63.866 63.200 -0.396 0.000 0.939 56 S HN 0.383 8.745 8.310 0.087 0.000 0.513 57 L N -0.340 120.765 121.223 -0.197 0.000 2.641 57 L HA 0.363 nan 4.340 nan 0.000 0.207 57 L C 0.138 176.987 176.870 -0.036 0.000 1.049 57 L CA 0.650 55.444 54.840 -0.077 0.000 0.866 57 L CB 2.030 44.058 42.059 -0.052 0.000 1.264 57 L HN 0.702 8.733 8.230 -0.332 0.000 0.483 58 R N -2.901 117.560 120.500 -0.066 0.000 2.764 58 R HA 0.702 nan 4.340 nan 0.000 0.270 58 R C -2.775 173.453 176.300 -0.119 0.000 1.014 58 R CA -0.771 55.305 56.100 -0.040 0.000 0.904 58 R CB 4.611 34.879 30.300 -0.053 0.000 1.236 58 R HN -0.788 7.398 8.270 -0.140 0.000 0.466 59 I N 0.989 121.468 120.570 -0.151 0.000 2.582 59 I HA 0.898 nan 4.170 nan 0.000 0.292 59 I C -2.771 173.249 176.117 -0.162 0.000 1.066 59 I CA -2.157 58.979 61.300 -0.274 0.000 1.053 59 I CB 3.616 41.268 38.000 -0.579 0.000 1.241 59 I HN 0.208 8.363 8.210 -0.093 0.000 0.421 60 L N 2.080 123.239 121.223 -0.106 0.000 2.518 60 L HA 0.707 nan 4.340 nan 0.000 0.257 60 L C -2.885 173.987 176.870 0.003 0.000 0.980 60 L CA -1.289 53.516 54.840 -0.058 0.000 0.837 60 L CB 3.599 45.628 42.059 -0.050 0.000 1.410 60 L HN 0.410 8.585 8.230 -0.091 0.000 0.410 61 N N 0.758 119.458 118.700 -0.000 0.000 2.426 61 N HA 0.306 nan 4.740 nan 0.000 0.257 61 N C -0.469 175.042 175.510 0.002 0.000 1.002 61 N CA -1.084 51.988 53.050 0.037 0.000 0.942 61 N CB 1.772 40.266 38.487 0.012 0.000 1.112 61 N HN 0.218 8.581 8.380 -0.028 0.000 0.499 62 N N 6.407 125.113 118.700 0.009 0.000 2.235 62 N HA 0.103 nan 4.740 nan 0.000 0.209 62 N C 1.088 176.485 175.510 -0.189 0.000 1.122 62 N CA -1.358 51.672 53.050 -0.033 0.000 0.845 62 N CB -0.074 38.437 38.487 0.040 0.000 1.004 62 N HN 0.317 8.726 8.380 0.049 0.000 0.499 63 G N 0.684 109.383 108.800 -0.167 0.000 2.199 63 G HA2 -0.381 nan 3.960 nan 0.000 0.254 63 G HA3 -0.381 nan 3.960 nan 0.000 0.254 63 G C -0.543 174.169 174.900 -0.313 0.000 0.982 63 G CA 1.419 46.349 45.100 -0.283 0.000 0.632 63 G HN 0.488 9.056 8.290 -0.053 -0.310 0.529 64 H N -2.222 116.940 119.070 0.152 0.000 3.091 64 H HA 0.375 nan 4.556 nan 0.000 0.249 64 H C -1.745 173.683 175.328 0.167 0.000 0.985 64 H CA 0.329 56.525 56.048 0.246 0.000 1.177 64 H CB 2.719 32.592 29.762 0.186 0.000 1.456 64 H HN 0.147 8.617 8.280 -0.060 -0.226 0.467 65 A N -4.000 118.920 122.820 0.167 0.000 2.410 65 A HA 0.279 nan 4.320 nan 0.000 0.300 65 A C -3.145 174.536 177.584 0.163 0.000 1.077 65 A CA -0.134 51.955 52.037 0.087 0.000 0.610 65 A CB 1.877 20.833 19.000 -0.073 0.000 1.371 65 A HN -0.171 8.336 8.150 0.152 -0.266 0.510 66 F N -4.502 115.538 119.950 0.150 0.000 2.469 66 F HA 0.885 nan 4.527 nan 0.000 0.332 66 F C -2.168 173.637 175.800 0.008 0.000 1.103 66 F CA -3.000 55.003 58.000 0.004 0.000 0.979 66 F CB 2.184 41.117 39.000 -0.113 0.000 1.137 66 F HN 0.241 8.447 8.300 -0.156 0.000 0.463 67 N N 1.605 120.338 118.700 0.055 0.000 2.284 67 N HA 0.535 nan 4.740 nan 0.000 0.300 67 N C -1.696 173.695 175.510 -0.198 0.000 1.047 67 N CA -0.545 52.464 53.050 -0.068 0.000 0.821 67 N CB 4.049 42.517 38.487 -0.033 0.000 1.337 67 N HN 0.318 8.744 8.380 0.077 0.000 0.482 68 V N 3.518 123.151 119.914 -0.469 0.000 2.370 68 V HA 0.324 nan 4.120 nan 0.000 0.279 68 V C -1.170 174.683 176.094 -0.401 0.000 1.029 68 V CA -0.699 61.236 62.300 -0.608 0.000 0.870 68 V CB -0.010 31.143 31.823 -1.117 0.000 0.984 68 V HN 0.488 8.313 8.190 -0.608 0.000 0.451 69 E N 6.249 126.273 120.200 -0.292 0.000 2.248 69 E HA 0.726 nan 4.350 nan 0.000 0.272 69 E C -1.287 175.157 176.600 -0.260 0.000 1.008 69 E CA -1.785 54.537 56.400 -0.129 0.000 0.856 69 E CB 2.754 32.404 29.700 -0.084 0.000 1.120 69 E HN 0.557 8.745 8.360 -0.287 0.000 0.397 70 F N 0.082 120.035 119.950 0.006 0.000 2.579 70 F HA 0.458 nan 4.527 nan 0.000 0.324 70 F C -0.634 175.196 175.800 0.051 0.000 1.058 70 F CA -1.235 56.790 58.000 0.042 0.000 0.944 70 F CB 3.053 42.076 39.000 0.038 0.000 1.245 70 F HN 0.369 8.849 8.300 0.300 0.000 0.477 71 D N 1.551 122.095 120.400 0.239 0.000 2.338 71 D HA -0.107 nan 4.640 nan 0.000 0.255 71 D C -0.047 176.373 176.300 0.201 0.000 1.237 71 D CA -0.210 53.892 54.000 0.170 0.000 0.883 71 D CB 0.568 41.445 40.800 0.127 0.000 1.087 71 D HN 0.393 8.918 8.370 0.259 0.000 0.485 72 D N 4.507 125.038 120.400 0.219 0.000 2.643 72 D HA 0.100 nan 4.640 nan 0.000 0.244 72 D C 0.179 176.644 176.300 0.275 0.000 1.257 72 D CA -1.131 53.028 54.000 0.265 0.000 0.831 72 D CB -0.914 40.148 40.800 0.437 0.000 1.043 72 D HN -0.156 8.337 8.370 0.204 0.000 0.488 73 S N -1.779 114.034 115.700 0.188 0.000 2.527 73 S HA -0.231 nan 4.470 nan 0.000 0.222 73 S C 0.274 174.953 174.600 0.132 0.000 0.985 73 S CA 1.239 59.537 58.200 0.163 0.000 0.921 73 S CB 0.489 63.757 63.200 0.113 0.000 0.772 73 S HN -0.355 8.263 8.310 0.157 -0.214 0.529 74 Q N -1.174 118.690 119.800 0.107 0.000 2.565 74 Q HA 0.100 nan 4.340 nan 0.000 0.294 74 Q C -2.029 173.992 176.000 0.036 0.000 1.005 74 Q CA -0.888 54.953 55.803 0.064 0.000 0.771 74 Q CB 3.661 32.432 28.738 0.054 0.000 1.486 74 Q HN -0.634 7.651 8.270 0.117 0.056 0.422 75 D N 2.420 122.823 120.400 0.005 0.000 2.541 75 D HA -0.052 nan 4.640 nan 0.000 0.231 75 D C -0.917 175.392 176.300 0.015 0.000 1.163 75 D CA 0.998 54.988 54.000 -0.016 0.000 1.077 75 D CB -1.187 39.594 40.800 -0.031 0.000 1.110 75 D HN 0.159 8.533 8.370 0.006 0.000 0.499 76 K N 0.260 120.681 120.400 0.034 0.000 2.214 76 K HA -0.030 nan 4.320 nan 0.000 0.201 76 K C -1.390 175.250 176.600 0.066 0.000 1.049 76 K CA 0.630 56.950 56.287 0.055 0.000 0.978 76 K CB 1.318 33.864 32.500 0.078 0.000 0.842 76 K HN 0.048 8.284 8.250 0.033 0.033 0.474 77 A N -2.931 119.923 122.820 0.057 0.000 2.457 77 A HA 0.558 nan 4.320 nan 0.000 0.283 77 A C -2.581 175.107 177.584 0.173 0.000 1.166 77 A CA -1.000 51.108 52.037 0.118 0.000 0.740 77 A CB 1.429 20.337 19.000 -0.152 0.000 1.181 77 A HN -0.378 7.792 8.150 0.033 0.000 0.446 78 V N -0.667 119.370 119.914 0.205 0.000 2.960 78 V HA 1.029 nan 4.120 nan 0.000 0.315 78 V C -2.410 173.727 176.094 0.072 0.000 1.087 78 V CA -3.176 59.205 62.300 0.136 0.000 0.982 78 V CB 3.623 35.457 31.823 0.018 0.000 1.039 78 V HN 0.501 8.807 8.190 0.194 0.000 0.437 79 L N 1.317 122.528 121.223 -0.020 0.000 2.362 79 L HA 0.866 nan 4.340 nan 0.000 0.275 79 L C -1.735 175.044 176.870 -0.151 0.000 0.998 79 L CA -1.125 53.582 54.840 -0.221 0.000 0.820 79 L CB 2.645 44.362 42.059 -0.570 0.000 1.270 79 L HN 0.626 8.772 8.230 0.035 0.104 0.415 80 K N 2.019 122.320 120.400 -0.165 0.000 2.430 80 K HA 0.539 nan 4.320 nan 0.000 0.268 80 K C -1.169 175.346 176.600 -0.143 0.000 1.043 80 K CA -1.718 54.505 56.287 -0.108 0.000 0.899 80 K CB 4.096 36.556 32.500 -0.067 0.000 1.472 80 K HN 0.740 8.764 8.250 -0.200 0.105 0.451 81 G N -2.374 106.367 108.800 -0.098 0.000 2.593 81 G HA2 -0.466 nan 3.960 nan 0.000 0.237 81 G HA3 -0.466 nan 3.960 nan 0.000 0.237 81 G C 0.115 174.948 174.900 -0.113 0.000 1.312 81 G CA -0.360 44.688 45.100 -0.086 0.000 0.896 81 G HN 0.419 8.669 8.290 -0.067 0.000 0.574 82 G N -0.342 108.419 108.800 -0.065 0.000 2.611 82 G HA2 -0.363 nan 3.960 nan 0.000 0.301 82 G HA3 -0.363 nan 3.960 nan 0.000 0.301 82 G C -1.749 173.160 174.900 0.014 0.000 1.233 82 G CA 0.563 45.645 45.100 -0.031 0.000 0.993 82 G HN -0.240 7.946 8.290 -0.023 0.090 0.553 83 P HA 0.130 nan 4.420 nan 0.000 0.255 83 P C -1.030 176.243 177.300 -0.046 0.000 1.248 83 P CA 0.156 63.261 63.100 0.008 0.000 0.807 83 P CB 0.199 31.924 31.700 0.042 0.000 1.150 84 L N 0.066 121.228 121.223 -0.103 0.000 2.375 84 L HA 0.078 nan 4.340 nan 0.000 0.271 84 L C -0.759 176.114 176.870 0.005 0.000 1.107 84 L CA -0.500 54.288 54.840 -0.087 0.000 0.806 84 L CB 0.599 42.522 42.059 -0.226 0.000 1.146 84 L HN -0.414 7.550 8.230 -0.129 0.189 0.447 85 D N 1.639 122.087 120.400 0.079 0.000 2.481 85 D HA 0.167 nan 4.640 nan 0.000 0.246 85 D C -0.560 175.792 176.300 0.087 0.000 1.109 85 D CA -0.869 53.164 54.000 0.056 0.000 0.845 85 D CB 1.726 42.546 40.800 0.034 0.000 1.160 85 D HN 0.180 8.633 8.370 0.139 0.000 0.534 86 G N 2.100 110.923 108.800 0.038 0.000 2.541 86 G HA2 -0.251 nan 3.960 nan 0.000 0.686 86 G HA3 -0.251 nan 3.960 nan 0.000 0.686 86 G C -1.557 173.358 174.900 0.025 0.000 1.286 86 G CA -0.630 44.455 45.100 -0.026 0.000 0.894 86 G HN -0.080 8.222 8.290 0.020 0.000 0.575 87 T N 2.560 117.055 114.554 -0.097 0.000 2.799 87 T HA 0.382 nan 4.350 nan 0.000 0.286 87 T C -0.899 173.688 174.700 -0.188 0.000 0.973 87 T CA 0.305 62.361 62.100 -0.073 0.000 1.035 87 T CB 0.985 69.781 68.868 -0.120 0.000 0.932 87 T HN 0.194 8.331 8.240 -0.172 0.000 0.469 88 Y N 4.844 125.029 120.300 -0.192 0.000 2.341 88 Y HA 0.454 nan 4.550 nan 0.000 0.338 88 Y C -1.277 174.518 175.900 -0.174 0.000 0.965 88 Y CA -1.607 56.372 58.100 -0.202 0.000 1.108 88 Y CB 2.309 40.687 38.460 -0.138 0.000 1.180 88 Y HN 0.439 8.819 8.280 0.168 0.000 0.458 89 R N 2.431 122.748 120.500 -0.304 0.000 2.349 89 R HA 0.529 nan 4.340 nan 0.000 0.299 89 R C -1.107 175.149 176.300 -0.072 0.000 1.027 89 R CA -1.046 54.898 56.100 -0.259 0.000 0.958 89 R CB 1.723 31.672 30.300 -0.584 0.000 1.047 89 R HN 0.563 8.425 8.270 -0.680 0.000 0.468 90 L N 2.861 124.063 121.223 -0.035 0.000 2.410 90 L HA 0.039 nan 4.340 nan 0.000 0.273 90 L C -1.237 175.588 176.870 -0.074 0.000 1.144 90 L CA 1.116 55.771 54.840 -0.308 0.000 0.863 90 L CB 0.402 42.125 42.059 -0.561 0.000 1.140 90 L HN 0.231 8.464 8.230 0.005 0.000 0.463 91 I N 5.765 126.355 120.570 0.034 0.000 3.971 91 I HA 0.212 nan 4.170 nan 0.000 0.303 91 I C -1.987 174.245 176.117 0.192 0.000 1.233 91 I CA -0.510 60.910 61.300 0.200 0.000 1.346 91 I CB 2.593 40.766 38.000 0.288 0.000 1.273 91 I HN 0.937 9.107 8.210 -0.068 0.000 0.448 92 Q N -4.187 115.699 119.800 0.143 0.000 2.702 92 Q HA 0.461 nan 4.340 nan 0.000 0.289 92 Q C -2.545 173.583 176.000 0.213 0.000 0.923 92 Q CA -0.906 55.021 55.803 0.206 0.000 0.787 92 Q CB 2.995 31.786 28.738 0.089 0.000 1.476 92 Q HN -0.641 7.656 8.270 0.046 0.000 0.402 93 F N -4.039 116.007 119.950 0.159 0.000 2.588 93 F HA 0.936 nan 4.527 nan 0.000 0.310 93 F C -2.400 173.382 175.800 -0.030 0.000 1.082 93 F CA -1.659 56.326 58.000 -0.024 0.000 0.929 93 F CB 3.309 42.271 39.000 -0.062 0.000 1.254 93 F HN 0.225 8.480 8.300 -0.076 0.000 0.455 94 H N -3.852 115.289 119.070 0.118 0.000 2.942 94 H HA 0.791 nan 4.556 nan 0.000 0.316 94 H C -2.670 172.516 175.328 -0.236 0.000 1.323 94 H CA -1.806 54.186 56.048 -0.094 0.000 1.144 94 H CB 3.568 33.278 29.762 -0.087 0.000 1.866 94 H HN 0.446 8.469 8.280 -0.428 0.000 0.545 95 F N -3.453 116.440 119.950 -0.096 0.000 2.611 95 F HA 0.571 nan 4.527 nan 0.000 0.324 95 F C -0.881 174.940 175.800 0.036 0.000 1.061 95 F CA -1.439 56.581 58.000 0.035 0.000 0.954 95 F CB 3.927 42.960 39.000 0.056 0.000 1.301 95 F HN -0.015 8.328 8.300 0.072 0.000 0.482 96 H N -1.503 117.879 119.070 0.520 0.000 2.667 96 H HA 0.662 nan 4.556 nan 0.000 0.353 96 H C -1.900 173.748 175.328 0.534 0.000 1.072 96 H CA -0.662 55.579 56.048 0.322 0.000 1.214 96 H CB 2.980 32.897 29.762 0.258 0.000 1.600 96 H HN 0.184 8.844 8.280 0.634 0.000 0.527 97 W N 0.552 122.095 121.300 0.405 0.000 3.047 97 W HA 0.630 nan 4.660 nan 0.000 0.341 97 W C -2.653 174.099 176.519 0.389 0.000 1.225 97 W CA -1.561 56.004 57.345 0.367 0.000 1.150 97 W CB 1.970 31.679 29.460 0.415 0.000 1.470 97 W HN 0.968 9.435 8.180 -0.186 -0.400 0.578 98 G N -3.319 105.792 108.800 0.520 0.000 2.667 98 G HA2 0.499 nan 3.960 nan 0.000 0.310 98 G HA3 0.499 nan 3.960 nan 0.000 0.310 98 G C -0.782 174.363 174.900 0.409 0.000 1.259 98 G CA -1.990 43.376 45.100 0.444 0.000 1.019 98 G HN -0.419 8.193 8.290 0.536 0.000 0.496 99 S N -1.446 114.447 115.700 0.322 0.000 2.527 99 S HA -0.026 nan 4.470 nan 0.000 0.222 99 S C 0.114 174.829 174.600 0.193 0.000 0.985 99 S CA 1.596 59.945 58.200 0.248 0.000 0.921 99 S CB 0.577 63.896 63.200 0.199 0.000 0.772 99 S HN -0.045 8.694 8.310 0.340 -0.225 0.529 100 L N -1.548 119.787 121.223 0.186 0.000 2.350 100 L HA 0.287 nan 4.340 nan 0.000 0.260 100 L C -0.484 176.452 176.870 0.109 0.000 1.015 100 L CA -1.290 53.625 54.840 0.125 0.000 0.821 100 L CB 3.429 45.551 42.059 0.105 0.000 1.370 100 L HN -0.762 7.549 8.230 0.222 0.052 0.416 101 D N 1.622 122.064 120.400 0.069 0.000 2.263 101 D HA -0.157 nan 4.640 nan 0.000 0.208 101 D C 1.007 177.320 176.300 0.022 0.000 0.971 101 D CA 2.474 56.503 54.000 0.049 0.000 0.867 101 D CB -0.018 40.797 40.800 0.025 0.000 0.929 101 D HN 0.358 8.763 8.370 0.058 0.000 0.492 102 G N -3.789 105.017 108.800 0.009 0.000 3.181 102 G HA2 -0.062 nan 3.960 nan 0.000 0.219 102 G HA3 -0.062 nan 3.960 nan 0.000 0.219 102 G C -1.588 173.272 174.900 -0.067 0.000 1.182 102 G CA -0.164 44.915 45.100 -0.036 0.000 0.791 102 G HN -0.185 8.071 8.290 0.030 0.052 0.537 103 Q N -3.898 115.870 119.800 -0.053 0.000 2.630 103 Q HA 0.112 nan 4.340 nan 0.000 0.295 103 Q C -1.816 174.071 176.000 -0.188 0.000 0.944 103 Q CA -0.946 54.739 55.803 -0.197 0.000 0.766 103 Q CB 2.452 31.132 28.738 -0.096 0.000 1.471 103 Q HN -0.751 7.443 8.270 0.006 0.080 0.416 104 G N -2.386 106.057 108.800 -0.595 0.000 3.288 104 G HA2 -0.206 nan 3.960 nan 0.000 0.195 104 G HA3 -0.206 nan 3.960 nan 0.000 0.195 104 G C -0.905 173.869 174.900 -0.209 0.000 1.093 104 G CA -0.099 44.823 45.100 -0.296 0.000 0.852 104 G HN 0.315 7.927 8.290 -1.130 0.000 0.453 105 S N 2.066 117.706 115.700 -0.101 0.000 2.593 105 S HA -0.034 nan 4.470 nan 0.000 0.269 105 S C 0.148 174.743 174.600 -0.009 0.000 1.334 105 S CA -0.037 58.246 58.200 0.139 0.000 1.015 105 S CB 1.003 64.453 63.200 0.416 0.000 0.912 105 S HN -0.494 7.751 8.310 -0.109 0.000 0.541 106 E N 1.334 121.621 120.200 0.145 0.000 2.099 106 E HA -0.074 nan 4.350 nan 0.000 0.191 106 E C 0.116 176.712 176.600 -0.007 0.000 0.962 106 E CA 1.217 57.659 56.400 0.070 0.000 0.826 106 E CB 0.800 30.508 29.700 0.013 0.000 0.788 106 E HN 0.067 8.796 8.360 0.236 -0.227 0.461 107 H N 0.247 119.413 119.070 0.159 0.000 2.562 107 H HA 0.050 nan 4.556 nan 0.000 0.352 107 H C -0.698 174.771 175.328 0.235 0.000 1.125 107 H CA 1.666 57.810 56.048 0.160 0.000 1.379 107 H CB 1.123 31.014 29.762 0.215 0.000 1.464 107 H HN -0.328 8.499 8.280 0.367 -0.326 0.563 108 T N -3.587 111.066 114.554 0.166 0.000 2.930 108 T HA 0.609 nan 4.350 nan 0.000 0.290 108 T C -1.576 173.080 174.700 -0.074 0.000 1.052 108 T CA -2.309 59.791 62.100 0.001 0.000 1.017 108 T CB 2.612 71.439 68.868 -0.068 0.000 1.137 108 T HN -0.267 8.036 8.240 0.104 0.000 0.511 109 V N 0.234 120.053 119.914 -0.159 0.000 2.376 109 V HA 0.442 nan 4.120 nan 0.000 0.287 109 V C -0.241 175.761 176.094 -0.154 0.000 1.015 109 V CA -0.946 61.234 62.300 -0.200 0.000 0.834 109 V CB 0.811 32.541 31.823 -0.155 0.000 1.001 109 V HN 0.083 8.169 8.190 -0.174 0.000 0.428 110 D N 9.902 130.211 120.400 -0.152 0.000 2.772 110 D HA -0.376 nan 4.640 nan 0.000 0.233 110 D C -0.600 175.648 176.300 -0.087 0.000 1.143 110 D CA 1.630 55.571 54.000 -0.098 0.000 0.700 110 D CB -1.547 39.212 40.800 -0.067 0.000 1.076 110 D HN 0.890 9.031 8.370 -0.196 0.112 0.430 111 K N -9.971 110.370 120.400 -0.099 0.000 3.553 111 K HA -0.518 nan 4.320 nan 0.000 0.303 111 K C -0.949 175.581 176.600 -0.117 0.000 1.327 111 K CA 1.162 57.396 56.287 -0.090 0.000 0.983 111 K CB -1.598 30.863 32.500 -0.065 0.000 1.275 111 K HN 0.406 8.873 8.250 -0.112 -0.284 0.453 112 K N 1.530 121.839 120.400 -0.152 0.000 2.322 112 K HA -0.075 nan 4.320 nan 0.000 0.283 112 K C -0.967 175.470 176.600 -0.272 0.000 1.042 112 K CA 0.273 56.425 56.287 -0.226 0.000 0.958 112 K CB 0.972 33.302 32.500 -0.283 0.000 0.984 112 K HN -0.165 7.789 8.250 -0.143 0.211 0.473 113 K N 4.787 125.018 120.400 -0.282 0.000 2.138 113 K HA 0.369 nan 4.320 nan 0.000 0.263 113 K C -0.849 175.560 176.600 -0.318 0.000 0.965 113 K CA -1.012 55.125 56.287 -0.250 0.000 0.868 113 K CB 1.898 34.242 32.500 -0.260 0.000 1.083 113 K HN 0.130 8.224 8.250 -0.261 0.000 0.443 114 Y N 1.341 121.549 120.300 -0.153 0.000 2.519 114 Y HA 0.225 nan 4.550 nan 0.000 0.324 114 Y C 0.331 176.231 175.900 -0.000 0.000 1.214 114 Y CA -0.704 57.362 58.100 -0.057 0.000 1.260 114 Y CB 2.201 40.671 38.460 0.016 0.000 1.311 114 Y HN 0.339 8.689 8.280 0.117 0.000 0.505 115 A N -0.268 122.687 122.820 0.224 0.000 2.015 115 A HA -0.159 nan 4.320 nan 0.000 0.219 115 A C -1.555 176.185 177.584 0.260 0.000 1.163 115 A CA 2.361 54.504 52.037 0.176 0.000 0.646 115 A CB 0.269 19.351 19.000 0.138 0.000 0.806 115 A HN 0.364 8.684 8.150 0.283 0.000 0.448 116 A N -6.570 116.453 122.820 0.339 0.000 2.540 116 A HA 0.516 nan 4.320 nan 0.000 0.291 116 A C -2.901 174.946 177.584 0.438 0.000 1.083 116 A CA -0.133 52.169 52.037 0.443 0.000 0.650 116 A CB 2.810 22.129 19.000 0.532 0.000 1.292 116 A HN -0.830 7.512 8.150 0.368 0.029 0.435 117 E N -2.032 118.432 120.200 0.441 0.000 2.291 117 E HA 0.705 nan 4.350 nan 0.000 0.276 117 E C -2.458 174.202 176.600 0.101 0.000 0.896 117 E CA -1.050 55.503 56.400 0.256 0.000 0.774 117 E CB 4.516 34.334 29.700 0.198 0.000 1.227 117 E HN 0.177 8.862 8.360 0.542 0.000 0.413 118 L N 6.357 127.567 121.223 -0.021 0.000 2.289 118 L HA 0.582 nan 4.340 nan 0.000 0.285 118 L C -2.163 174.611 176.870 -0.160 0.000 1.049 118 L CA -0.909 53.736 54.840 -0.325 0.000 0.804 118 L CB 2.061 43.897 42.059 -0.372 0.000 1.195 118 L HN 0.842 9.090 8.230 0.031 0.000 0.428 119 H N 6.875 125.785 119.070 -0.266 0.000 2.646 119 H HA 0.405 nan 4.556 nan 0.000 0.328 119 H C -1.162 174.014 175.328 -0.255 0.000 0.998 119 H CA -2.177 53.750 56.048 -0.202 0.000 1.225 119 H CB 2.362 31.989 29.762 -0.224 0.000 1.457 119 H HN 0.893 8.892 8.280 -0.467 0.000 0.505 120 L N 5.147 126.384 121.223 0.024 0.000 2.259 120 L HA 0.316 nan 4.340 nan 0.000 0.288 120 L C -1.196 175.645 176.870 -0.049 0.000 1.051 120 L CA -0.356 54.484 54.840 -0.001 0.000 0.824 120 L CB 0.343 42.451 42.059 0.081 0.000 1.206 120 L HN 0.489 8.764 8.230 0.074 0.000 0.429 121 V N 5.631 125.493 119.914 -0.086 0.000 2.461 121 V HA 0.281 nan 4.120 nan 0.000 0.275 121 V C -1.052 174.968 176.094 -0.123 0.000 1.047 121 V CA -0.436 61.869 62.300 0.008 0.000 0.955 121 V CB -0.215 31.717 31.823 0.181 0.000 0.988 121 V HN 0.864 9.038 8.190 -0.026 0.000 0.471 122 H N 5.643 124.819 119.070 0.176 0.000 2.690 122 H HA 0.818 nan 4.556 nan 0.000 0.368 122 H C -1.328 174.242 175.328 0.404 0.000 1.150 122 H CA -1.736 54.446 56.048 0.223 0.000 1.174 122 H CB 3.381 33.222 29.762 0.131 0.000 1.684 122 H HN 0.099 8.573 8.280 0.324 0.000 0.538 123 W N -1.280 120.250 121.300 0.382 0.000 2.736 123 W HA 0.391 nan 4.660 nan 0.000 0.335 123 W C -2.205 174.303 176.519 -0.019 0.000 1.059 123 W CA -2.896 54.591 57.345 0.237 0.000 1.226 123 W CB 2.433 32.026 29.460 0.223 0.000 1.416 123 W HN 0.562 8.740 8.180 -0.003 0.000 0.505 124 N N 3.946 122.538 118.700 -0.181 0.000 2.427 124 N HA 0.114 nan 4.740 nan 0.000 0.269 124 N C 0.816 176.141 175.510 -0.308 0.000 1.235 124 N CA 0.196 52.800 53.050 -0.743 0.000 0.934 124 N CB 0.959 39.093 38.487 -0.589 0.000 1.121 124 N HN 0.578 8.930 8.380 0.133 0.107 0.480 128 Y N 1.846 122.193 120.300 0.079 0.000 2.461 128 Y HA -0.004 nan 4.550 nan 0.000 0.277 128 Y C 0.678 176.649 175.900 0.119 0.000 1.182 128 Y CA -0.918 57.233 58.100 0.085 0.000 1.276 128 Y CB -0.029 38.465 38.460 0.056 0.000 1.087 128 Y HN -0.281 7.908 8.280 -0.070 0.049 0.519 129 G N 0.532 109.519 108.800 0.312 0.000 3.444 129 G HA2 -0.542 nan 3.960 nan 0.000 0.222 129 G HA3 -0.542 nan 3.960 nan 0.000 0.222 129 G C -1.454 173.566 174.900 0.200 0.000 1.358 129 G CA 0.750 45.997 45.100 0.246 0.000 0.880 129 G HN -0.087 8.308 8.290 0.281 0.064 0.555 130 D N -2.561 117.782 120.400 -0.096 0.000 2.610 130 D HA 0.276 nan 4.640 nan 0.000 0.271 130 D C 0.167 175.934 176.300 -0.889 0.000 1.174 130 D CA -1.815 51.800 54.000 -0.641 0.000 0.949 130 D CB 2.247 42.871 40.800 -0.292 0.000 1.430 130 D HN -0.663 7.640 8.370 0.003 0.069 0.467 131 F N 1.157 120.324 119.950 -1.306 0.000 2.126 131 F HA -0.260 nan 4.527 nan 0.000 0.299 131 F C 1.230 176.806 175.800 -0.374 0.000 1.096 131 F CA 3.589 61.053 58.000 -0.893 0.000 1.255 131 F CB 0.701 39.255 39.000 -0.743 0.000 0.997 131 F HN 0.501 8.157 8.300 -1.073 0.000 0.479 132 G N -2.001 106.685 108.800 -0.190 0.000 2.422 132 G HA2 -0.356 nan 3.960 nan 0.000 0.218 132 G HA3 -0.356 nan 3.960 nan 0.000 0.218 132 G C 0.827 175.598 174.900 -0.215 0.000 1.146 132 G CA 1.952 46.961 45.100 -0.151 0.000 0.769 132 G HN -0.254 8.032 8.290 -0.136 -0.077 0.547 133 K N 0.868 121.147 120.400 -0.202 0.000 2.116 133 K HA -0.065 nan 4.320 nan 0.000 0.203 133 K C 2.144 178.576 176.600 -0.280 0.000 1.052 133 K CA 0.895 57.078 56.287 -0.173 0.000 0.952 133 K CB -0.113 32.353 32.500 -0.056 0.000 0.729 133 K HN -0.452 7.894 8.250 -0.206 -0.220 0.446 134 A N 0.127 122.793 122.820 -0.257 0.000 1.940 134 A HA -0.133 nan 4.320 nan 0.000 0.219 134 A C 2.186 179.549 177.584 -0.369 0.000 1.176 134 A CA 2.956 54.851 52.037 -0.237 0.000 0.631 134 A CB -0.486 18.494 19.000 -0.032 0.000 0.814 134 A HN -0.157 7.764 8.150 -0.252 0.078 0.446 135 V N -7.382 112.257 119.914 -0.460 0.000 3.592 135 V HA -0.160 nan 4.120 nan 0.000 0.272 135 V C 0.610 176.555 176.094 -0.248 0.000 1.228 135 V CA 1.584 63.664 62.300 -0.367 0.000 1.173 135 V CB -2.116 29.471 31.823 -0.394 0.000 0.873 135 V HN -0.314 7.540 8.190 -0.540 0.012 0.476 136 Q N -1.599 118.034 119.800 -0.278 0.000 2.179 136 Q HA 0.109 nan 4.340 nan 0.000 0.213 136 Q C -0.414 175.427 176.000 -0.265 0.000 0.833 136 Q CA -0.386 55.282 55.803 -0.225 0.000 0.990 136 Q CB 0.856 29.470 28.738 -0.206 0.000 1.132 136 Q HN -0.134 7.726 8.270 -0.347 0.202 0.493 137 Q N -0.860 118.744 119.800 -0.327 0.000 2.375 137 Q HA 0.481 nan 4.340 nan 0.000 0.271 137 Q C -1.537 174.384 176.000 -0.131 0.000 1.074 137 Q CA -3.438 52.177 55.803 -0.313 0.000 0.808 137 Q CB 0.986 29.289 28.738 -0.726 0.000 1.327 137 Q HN -0.477 7.534 8.270 -0.317 0.069 0.441 138 P HA -0.143 nan 4.420 nan 0.000 0.222 138 P C -1.192 176.137 177.300 0.049 0.000 1.147 138 P CA 2.172 65.276 63.100 0.007 0.000 0.790 138 P CB 0.247 31.961 31.700 0.024 0.000 0.780 139 D N -5.776 114.685 120.400 0.102 0.000 2.623 139 D HA 0.092 nan 4.640 nan 0.000 0.252 139 D C 0.722 177.204 176.300 0.303 0.000 1.294 139 D CA -1.810 52.306 54.000 0.193 0.000 0.824 139 D CB -1.021 39.908 40.800 0.216 0.000 1.070 139 D HN -0.167 8.214 8.370 0.092 0.045 0.487 140 G N -1.463 107.444 108.800 0.177 0.000 2.421 140 G HA2 -0.077 nan 3.960 nan 0.000 0.217 140 G HA3 -0.077 nan 3.960 nan 0.000 0.217 140 G C -1.113 173.949 174.900 0.271 0.000 1.143 140 G CA 1.137 46.347 45.100 0.184 0.000 0.784 140 G HN -0.105 8.075 8.290 0.061 0.147 0.541 141 L N -1.881 119.481 121.223 0.232 0.000 2.323 141 L HA 0.771 nan 4.340 nan 0.000 0.265 141 L C -2.619 174.311 176.870 0.101 0.000 1.012 141 L CA -1.538 53.451 54.840 0.249 0.000 0.820 141 L CB 3.712 45.816 42.059 0.075 0.000 1.334 141 L HN -0.158 8.155 8.230 0.138 0.000 0.427 142 A N 0.744 123.567 122.820 0.004 0.000 2.385 142 A HA 0.690 nan 4.320 nan 0.000 0.290 142 A C -2.225 175.216 177.584 -0.237 0.000 1.094 142 A CA -0.950 50.869 52.037 -0.364 0.000 0.729 142 A CB 2.136 20.628 19.000 -0.848 0.000 1.194 142 A HN 0.507 8.791 8.150 0.224 0.000 0.442 143 V N 4.048 123.662 119.914 -0.501 0.000 2.459 143 V HA 0.585 nan 4.120 nan 0.000 0.295 143 V C -1.486 174.403 176.094 -0.341 0.000 1.029 143 V CA -1.342 60.666 62.300 -0.487 0.000 0.874 143 V CB 2.154 33.297 31.823 -1.134 0.000 0.985 143 V HN 0.134 7.906 8.190 -0.695 0.000 0.438 144 L N 6.561 127.742 121.223 -0.070 0.000 2.257 144 L HA 0.623 nan 4.340 nan 0.000 0.290 144 L C -0.878 176.052 176.870 0.098 0.000 1.044 144 L CA -1.075 53.760 54.840 -0.008 0.000 0.810 144 L CB 1.826 43.906 42.059 0.036 0.000 1.193 144 L HN 0.429 8.695 8.230 0.061 0.000 0.425 145 G N 5.058 113.955 108.800 0.162 0.000 2.343 145 G HA2 0.708 nan 3.960 nan 0.000 0.319 145 G HA3 0.708 nan 3.960 nan 0.000 0.319 145 G C -2.617 172.234 174.900 -0.082 0.000 1.126 145 G CA -1.338 43.889 45.100 0.212 0.000 0.889 145 G HN 0.961 9.329 8.290 0.130 0.000 0.457 146 I N 3.865 124.363 120.570 -0.120 0.000 2.499 146 I HA 0.355 nan 4.170 nan 0.000 0.288 146 I C -1.290 174.722 176.117 -0.174 0.000 1.048 146 I CA -1.194 60.008 61.300 -0.163 0.000 1.062 146 I CB 4.053 42.026 38.000 -0.046 0.000 1.238 146 I HN 0.589 8.788 8.210 -0.019 0.000 0.426 147 F N 5.429 125.345 119.950 -0.056 0.000 2.389 147 F HA 0.352 nan 4.527 nan 0.000 0.337 147 F C -0.867 174.872 175.800 -0.101 0.000 1.112 147 F CA -0.238 57.645 58.000 -0.196 0.000 1.192 147 F CB 0.655 39.182 39.000 -0.788 0.000 1.185 147 F HN 0.400 8.580 8.300 -0.200 0.000 0.552 148 L N 1.786 123.158 121.223 0.248 0.000 2.333 148 L HA 0.625 nan 4.340 nan 0.000 0.280 148 L C -1.900 175.143 176.870 0.289 0.000 1.004 148 L CA -0.793 54.189 54.840 0.238 0.000 0.820 148 L CB 2.162 44.385 42.059 0.274 0.000 1.247 148 L HN 0.220 8.651 8.230 0.336 0.000 0.416 149 K N 2.412 122.964 120.400 0.253 0.000 2.267 149 K HA 0.425 nan 4.320 nan 0.000 0.246 149 K C -1.559 175.121 176.600 0.134 0.000 0.954 149 K CA -2.066 54.382 56.287 0.268 0.000 0.824 149 K CB 2.634 35.325 32.500 0.317 0.000 1.167 149 K HN 0.652 9.017 8.250 0.192 0.000 0.431 150 V N 1.591 121.557 119.914 0.088 0.000 2.508 150 V HA 0.316 nan 4.120 nan 0.000 0.281 150 V C 0.057 176.171 176.094 0.033 0.000 1.041 150 V CA 1.533 63.855 62.300 0.036 0.000 1.016 150 V CB -1.215 30.616 31.823 0.013 0.000 0.984 150 V HN 0.561 8.806 8.190 0.091 0.000 0.478 151 G N 7.466 116.279 108.800 0.021 0.000 3.074 151 G HA2 0.280 nan 3.960 nan 0.000 0.127 151 G HA3 0.280 nan 3.960 nan 0.000 0.127 151 G C -2.072 172.835 174.900 0.011 0.000 1.216 151 G CA 0.962 46.074 45.100 0.020 0.000 1.390 151 G HN 0.818 9.002 8.290 0.010 0.112 0.676 152 S N 2.023 117.733 115.700 0.016 0.000 2.601 152 S HA 0.082 nan 4.470 nan 0.000 0.271 152 S C 0.339 174.946 174.600 0.012 0.000 1.305 152 S CA -0.562 57.645 58.200 0.012 0.000 1.022 152 S CB 1.569 64.779 63.200 0.016 0.000 0.940 152 S HN -0.256 8.068 8.310 0.024 0.000 0.525 153 A N 1.838 124.662 122.820 0.007 0.000 2.483 153 A HA -0.070 nan 4.320 nan 0.000 0.238 153 A C -0.627 176.973 177.584 0.027 0.000 1.070 153 A CA 0.479 52.521 52.037 0.007 0.000 0.770 153 A CB 0.166 19.169 19.000 0.004 0.000 1.008 153 A HN 0.074 8.227 8.150 0.005 0.000 0.497 154 K N 5.028 125.451 120.400 0.039 0.000 2.292 154 K HA 0.453 nan 4.320 nan 0.000 0.270 154 K C -0.739 175.911 176.600 0.084 0.000 1.062 154 K CA -3.515 52.813 56.287 0.068 0.000 0.916 154 K CB 0.193 32.751 32.500 0.096 0.000 1.166 154 K HN 0.176 8.823 8.250 0.026 -0.381 0.458 155 P HA -0.199 nan 4.420 nan 0.000 0.215 155 P C 1.076 178.451 177.300 0.125 0.000 1.157 155 P CA 2.460 65.608 63.100 0.080 0.000 0.874 155 P CB 0.245 31.980 31.700 0.058 0.000 0.790 156 G N -3.932 104.950 108.800 0.137 0.000 2.535 156 G HA2 -0.169 nan 3.960 nan 0.000 0.218 156 G HA3 -0.169 nan 3.960 nan 0.000 0.218 156 G C 0.484 175.610 174.900 0.377 0.000 1.122 156 G CA 1.146 46.366 45.100 0.200 0.000 0.769 156 G HN 0.399 8.755 8.290 0.109 0.000 0.549 157 L N -0.858 120.546 121.223 0.302 0.000 2.416 157 L HA 0.201 nan 4.340 nan 0.000 0.216 157 L C 1.019 178.042 176.870 0.255 0.000 1.098 157 L CA 0.900 55.940 54.840 0.333 0.000 0.840 157 L CB 0.336 42.539 42.059 0.241 0.000 0.981 157 L HN -0.575 7.601 8.230 0.214 0.183 0.462 158 Q N -0.030 119.885 119.800 0.191 0.000 2.135 158 Q HA -0.423 nan 4.340 nan 0.000 0.204 158 Q C 1.764 177.859 176.000 0.159 0.000 0.981 158 Q CA 3.087 58.969 55.803 0.132 0.000 0.856 158 Q CB -0.731 28.063 28.738 0.094 0.000 0.902 158 Q HN -0.333 7.939 8.270 0.181 0.107 0.425 159 K N -0.873 119.678 120.400 0.252 0.000 2.103 159 K HA -0.318 nan 4.320 nan 0.000 0.207 159 K C 2.306 179.097 176.600 0.318 0.000 1.048 159 K CA 3.305 59.765 56.287 0.288 0.000 0.930 159 K CB -0.167 32.573 32.500 0.399 0.000 0.716 159 K HN -0.129 8.288 8.250 0.303 0.015 0.444 160 V N -0.429 119.642 119.914 0.261 0.000 2.307 160 V HA -0.294 nan 4.120 nan 0.000 0.245 160 V C 2.085 178.096 176.094 -0.137 0.000 1.045 160 V CA 3.607 65.898 62.300 -0.013 0.000 1.024 160 V CB -0.308 31.519 31.823 0.006 0.000 0.651 160 V HN -0.590 7.776 8.190 0.310 0.009 0.449 161 V N -0.888 119.011 119.914 -0.024 0.000 2.392 161 V HA -0.479 nan 4.120 nan 0.000 0.249 161 V C 2.579 178.622 176.094 -0.084 0.000 1.059 161 V CA 3.856 66.118 62.300 -0.063 0.000 1.051 161 V CB -1.066 30.752 31.823 -0.010 0.000 0.658 161 V HN -0.218 7.951 8.190 0.070 0.063 0.455 162 D N -1.320 119.068 120.400 -0.021 0.000 2.219 162 D HA -0.139 nan 4.640 nan 0.000 0.205 162 D C 2.099 178.374 176.300 -0.041 0.000 0.970 162 D CA 3.207 57.198 54.000 -0.014 0.000 0.851 162 D CB -0.095 40.724 40.800 0.033 0.000 0.943 162 D HN 0.265 8.636 8.370 0.029 0.016 0.488 163 V N -0.862 119.014 119.914 -0.064 0.000 3.541 163 V HA -0.020 nan 4.120 nan 0.000 0.267 163 V C 1.125 177.094 176.094 -0.209 0.000 1.213 163 V CA 0.389 62.630 62.300 -0.098 0.000 1.149 163 V CB -0.318 31.477 31.823 -0.047 0.000 0.822 163 V HN -0.671 7.357 8.190 -0.061 0.126 0.462 164 L N -0.353 120.698 121.223 -0.287 0.000 2.127 164 L HA -0.430 nan 4.340 nan 0.000 0.211 164 L C 2.062 178.806 176.870 -0.211 0.000 1.089 164 L CA 2.838 57.470 54.840 -0.345 0.000 0.757 164 L CB -0.964 40.850 42.059 -0.409 0.000 0.899 164 L HN -0.703 7.319 8.230 -0.269 0.047 0.434 165 D N -0.808 119.506 120.400 -0.144 0.000 2.149 165 D HA -0.253 nan 4.640 nan 0.000 0.198 165 D C 2.139 178.388 176.300 -0.085 0.000 0.990 165 D CA 3.166 57.108 54.000 -0.096 0.000 0.839 165 D CB -0.415 40.345 40.800 -0.068 0.000 0.948 165 D HN 0.206 8.463 8.370 -0.138 0.030 0.460 166 S N -2.970 112.675 115.700 -0.091 0.000 2.562 166 S HA -0.059 nan 4.470 nan 0.000 0.221 166 S C 0.841 175.391 174.600 -0.084 0.000 0.975 166 S CA 1.461 59.617 58.200 -0.073 0.000 0.918 166 S CB 0.658 63.822 63.200 -0.059 0.000 0.772 166 S HN -0.416 7.817 8.310 -0.104 0.015 0.531 167 I N -6.025 114.476 120.570 -0.115 0.000 3.176 167 I HA 0.396 nan 4.170 nan 0.000 0.339 167 I C -0.342 175.717 176.117 -0.096 0.000 1.505 167 I CA -1.624 59.611 61.300 -0.109 0.000 0.969 167 I CB 0.052 37.965 38.000 -0.144 0.000 1.636 167 I HN -0.622 7.332 8.210 -0.142 0.171 0.523 168 K N 1.131 121.483 120.400 -0.080 0.000 2.103 168 K HA -0.327 nan 4.320 nan 0.000 0.207 168 K C -0.886 175.691 176.600 -0.038 0.000 1.048 168 K CA 2.855 59.105 56.287 -0.062 0.000 0.930 168 K CB 0.606 33.077 32.500 -0.049 0.000 0.716 168 K HN -0.267 7.874 8.250 -0.076 0.064 0.444 169 T N -8.905 105.630 114.554 -0.033 0.000 2.950 169 T HA 0.384 nan 4.350 nan 0.000 0.288 169 T C -0.878 173.808 174.700 -0.023 0.000 1.035 169 T CA -3.294 58.794 62.100 -0.020 0.000 1.028 169 T CB 2.967 71.825 68.868 -0.016 0.000 1.109 169 T HN -0.923 7.277 8.240 -0.039 0.017 0.514 170 K N 2.124 122.512 120.400 -0.020 0.000 2.511 170 K HA -0.517 nan 4.320 nan 0.000 0.280 170 K C 1.262 177.838 176.600 -0.040 0.000 1.008 170 K CA 1.266 57.530 56.287 -0.037 0.000 1.050 170 K CB 0.062 32.529 32.500 -0.055 0.000 0.889 170 K HN 0.040 8.284 8.250 -0.009 0.000 0.484 171 G N 6.515 115.290 108.800 -0.042 0.000 2.241 171 G HA2 -0.462 nan 3.960 nan 0.000 0.244 171 G HA3 -0.462 nan 3.960 nan 0.000 0.244 171 G C -0.542 174.337 174.900 -0.034 0.000 0.998 171 G CA 0.151 45.229 45.100 -0.037 0.000 0.621 171 G HN 0.732 8.894 8.290 -0.044 0.102 0.519 172 K N 2.386 122.765 120.400 -0.036 0.000 2.237 172 K HA 0.130 nan 4.320 nan 0.000 0.270 172 K C -1.512 175.060 176.600 -0.048 0.000 1.015 172 K CA 0.337 56.600 56.287 -0.040 0.000 0.949 172 K CB 0.956 33.430 32.500 -0.044 0.000 0.976 172 K HN -0.400 7.750 8.250 -0.035 0.078 0.472 173 S N -0.459 115.213 115.700 -0.048 0.000 2.618 173 S HA 0.805 nan 4.470 nan 0.000 0.277 173 S C -1.720 172.849 174.600 -0.051 0.000 1.138 173 S CA -1.524 56.643 58.200 -0.055 0.000 0.844 173 S CB 3.288 66.461 63.200 -0.045 0.000 1.127 173 S HN -0.041 8.244 8.310 -0.042 0.000 0.474 174 A N -0.740 122.049 122.820 -0.052 0.000 2.574 174 A HA 0.185 nan 4.320 nan 0.000 0.297 174 A C -2.513 175.079 177.584 0.013 0.000 1.062 174 A CA -0.399 51.625 52.037 -0.023 0.000 0.686 174 A CB 2.739 21.720 19.000 -0.032 0.000 1.285 174 A HN 0.473 8.584 8.150 -0.066 0.000 0.403 175 D N 1.643 122.061 120.400 0.030 0.000 2.455 175 D HA 0.028 nan 4.640 nan 0.000 0.241 175 D C -0.931 175.452 176.300 0.138 0.000 1.138 175 D CA 1.165 55.194 54.000 0.048 0.000 0.877 175 D CB 0.206 41.019 40.800 0.021 0.000 1.187 175 D HN 0.088 8.469 8.370 0.018 0.000 0.451 176 F N 4.660 124.557 119.950 -0.088 0.000 2.872 176 F HA 0.241 nan 4.527 nan 0.000 0.363 176 F C -1.836 173.919 175.800 -0.074 0.000 1.357 176 F CA -0.448 57.496 58.000 -0.093 0.000 1.174 176 F CB 2.309 41.214 39.000 -0.159 0.000 1.860 176 F HN 0.530 8.786 8.300 0.110 0.110 0.615 177 T N -0.283 114.182 114.554 -0.148 0.000 2.881 177 T HA 0.172 nan 4.350 nan 0.000 0.278 177 T C 0.032 174.633 174.700 -0.165 0.000 0.982 177 T CA -1.897 60.130 62.100 -0.123 0.000 0.989 177 T CB 1.875 70.707 68.868 -0.061 0.000 1.058 177 T HN -0.374 7.791 8.240 -0.125 0.000 0.529 178 N N -2.107 116.551 118.700 -0.071 0.000 2.725 178 N HA -0.508 nan 4.740 nan 0.000 0.249 178 N C -1.273 174.220 175.510 -0.030 0.000 1.103 178 N CA 1.605 54.631 53.050 -0.040 0.000 0.707 178 N CB -1.120 37.337 38.487 -0.050 0.000 1.043 178 N HN 0.409 8.766 8.380 -0.040 0.000 0.553 179 F N 1.432 121.289 119.950 -0.154 0.000 2.394 179 F HA -0.001 nan 4.527 nan 0.000 0.340 179 F C -1.867 174.023 175.800 0.149 0.000 1.105 179 F CA -0.064 57.896 58.000 -0.067 0.000 1.124 179 F CB 1.253 40.212 39.000 -0.067 0.000 1.145 179 F HN -0.150 8.177 8.300 0.077 0.019 0.505 180 D N 7.294 127.251 120.400 -0.738 0.000 2.412 180 D HA 0.336 nan 4.640 nan 0.000 0.224 180 D C -0.207 175.717 176.300 -0.627 0.000 1.093 180 D CA -4.389 49.347 54.000 -0.441 0.000 0.850 180 D CB 1.285 41.928 40.800 -0.262 0.000 1.046 180 D HN 0.118 7.888 8.370 -0.999 0.000 0.507 181 P HA -0.056 nan 4.420 nan 0.000 0.230 181 P C 1.252 178.577 177.300 0.043 0.000 1.158 181 P CA 1.006 64.110 63.100 0.007 0.000 0.769 181 P CB 0.325 32.001 31.700 -0.040 0.000 0.807 182 R N -0.643 119.888 120.500 0.052 0.000 2.189 182 R HA -0.172 nan 4.340 nan 0.000 0.223 182 R C 2.496 178.804 176.300 0.013 0.000 1.092 182 R CA 2.745 58.888 56.100 0.072 0.000 0.989 182 R CB -0.543 29.786 30.300 0.047 0.000 0.876 182 R HN -0.174 8.320 8.270 0.007 -0.220 0.457 183 G N -2.141 106.638 108.800 -0.035 0.000 2.776 183 G HA2 -0.079 nan 3.960 nan 0.000 0.209 183 G HA3 -0.079 nan 3.960 nan 0.000 0.209 183 G C -0.259 174.680 174.900 0.066 0.000 1.145 183 G CA 0.818 45.919 45.100 0.002 0.000 0.791 183 G HN -0.434 7.748 8.290 -0.116 0.038 0.530 184 L N -2.100 119.166 121.223 0.071 0.000 2.640 184 L HA 0.152 nan 4.340 nan 0.000 0.230 184 L C -0.272 176.628 176.870 0.050 0.000 1.123 184 L CA -0.733 54.160 54.840 0.088 0.000 0.900 184 L CB 0.200 42.289 42.059 0.051 0.000 1.146 184 L HN -0.524 7.554 8.230 0.048 0.181 0.484 185 L N -0.194 121.050 121.223 0.034 0.000 2.350 185 L HA 0.391 nan 4.340 nan 0.000 0.275 185 L C -1.198 175.675 176.870 0.006 0.000 1.099 185 L CA -2.248 52.598 54.840 0.010 0.000 0.808 185 L CB -0.416 41.635 42.059 -0.014 0.000 1.149 185 L HN -0.623 7.574 8.230 0.036 0.054 0.442 186 P HA 0.104 nan 4.420 nan 0.000 0.279 186 P C -1.041 176.246 177.300 -0.023 0.000 1.282 186 P CA -0.871 62.225 63.100 -0.006 0.000 0.788 186 P CB 0.684 32.377 31.700 -0.012 0.000 1.139 187 E N -2.222 117.963 120.200 -0.026 0.000 2.072 187 E HA -0.165 nan 4.350 nan 0.000 0.190 187 E C 0.105 176.675 176.600 -0.049 0.000 0.982 187 E CA 1.528 57.908 56.400 -0.034 0.000 0.803 187 E CB 0.441 30.122 29.700 -0.030 0.000 0.755 187 E HN -0.011 8.622 8.360 -0.021 -0.285 0.453 188 S N -1.445 114.216 115.700 -0.065 0.000 2.578 188 S HA 0.070 nan 4.470 nan 0.000 0.283 188 S C -0.017 174.535 174.600 -0.080 0.000 1.195 188 S CA -1.083 57.066 58.200 -0.085 0.000 1.050 188 S CB 0.932 64.055 63.200 -0.129 0.000 1.012 188 S HN -0.420 8.124 8.310 -0.064 -0.272 0.511 189 L N 3.873 125.059 121.223 -0.062 0.000 2.818 189 L HA 0.219 nan 4.340 nan 0.000 0.243 189 L C -0.357 176.550 176.870 0.062 0.000 1.185 189 L CA -1.280 53.548 54.840 -0.019 0.000 0.988 189 L CB -0.196 41.850 42.059 -0.021 0.000 1.292 189 L HN 0.286 8.480 8.230 -0.061 0.000 0.519 190 D N -0.384 119.974 120.400 -0.070 0.000 2.423 190 D HA 0.053 nan 4.640 nan 0.000 0.238 190 D C -1.057 175.200 176.300 -0.072 0.000 1.142 190 D CA 1.800 55.713 54.000 -0.145 0.000 0.884 190 D CB 0.845 41.321 40.800 -0.539 0.000 1.199 190 D HN -0.756 7.458 8.370 -0.144 0.070 0.438 191 Y N -3.518 116.770 120.300 -0.019 0.000 2.705 191 Y HA 0.779 nan 4.550 nan 0.000 0.332 191 Y C -2.434 173.515 175.900 0.083 0.000 1.221 191 Y CA -1.967 56.129 58.100 -0.007 0.000 1.059 191 Y CB 2.770 41.249 38.460 0.033 0.000 1.298 191 Y HN 0.368 8.445 8.280 -0.338 0.000 0.459 192 W N -2.210 119.351 121.300 0.435 0.000 2.689 192 W HA 0.630 nan 4.660 nan 0.000 0.340 192 W C -1.440 175.327 176.519 0.412 0.000 1.060 192 W CA -1.363 56.160 57.345 0.297 0.000 1.218 192 W CB 3.849 33.463 29.460 0.257 0.000 1.410 192 W HN 0.556 9.123 8.180 0.645 0.000 0.528 193 T N 2.820 117.722 114.554 0.580 0.000 2.956 193 T HA 0.786 nan 4.350 nan 0.000 0.312 193 T C -2.709 172.251 174.700 0.433 0.000 1.151 193 T CA -1.036 61.337 62.100 0.455 0.000 1.024 193 T CB 2.219 71.322 68.868 0.391 0.000 1.140 193 T HN 0.748 9.289 8.240 0.501 0.000 0.473 194 Y N 0.511 120.946 120.300 0.224 0.000 2.641 194 Y HA 0.650 nan 4.550 nan 0.000 0.333 194 Y C -3.665 172.361 175.900 0.210 0.000 1.174 194 Y CA -2.483 55.725 58.100 0.180 0.000 1.057 194 Y CB 0.593 39.144 38.460 0.151 0.000 1.322 194 Y HN 0.165 8.521 8.280 0.127 0.000 0.457 195 P HA 0.435 nan 4.420 nan 0.000 0.286 195 P C -1.288 176.078 177.300 0.111 0.000 1.269 195 P CA -0.753 62.374 63.100 0.045 0.000 0.787 195 P CB 0.704 32.467 31.700 0.105 0.000 0.920 196 G N 2.084 110.939 108.800 0.092 0.000 3.003 196 G HA2 0.717 nan 3.960 nan 0.000 0.243 196 G HA3 0.717 nan 3.960 nan 0.000 0.243 196 G C -2.659 172.410 174.900 0.281 0.000 1.176 196 G CA -0.557 44.720 45.100 0.295 0.000 0.812 196 G HN 0.923 9.138 8.290 0.049 0.105 0.584 197 S N -1.832 114.106 115.700 0.397 0.000 2.794 197 S HA 0.811 nan 4.470 nan 0.000 0.299 197 S C -0.673 174.150 174.600 0.371 0.000 1.179 197 S CA -1.536 56.827 58.200 0.272 0.000 0.838 197 S CB 3.101 66.406 63.200 0.175 0.000 1.206 197 S HN 0.122 8.749 8.310 0.528 0.000 0.523 198 L N -0.778 120.562 121.223 0.194 0.000 2.452 198 L HA -0.012 nan 4.340 nan 0.000 0.267 198 L C -0.259 176.734 176.870 0.206 0.000 1.188 198 L CA 0.755 55.713 54.840 0.196 0.000 0.821 198 L CB 0.786 42.876 42.059 0.051 0.000 1.102 198 L HN -0.099 8.196 8.230 0.108 0.000 0.470 199 T N -7.576 107.143 114.554 0.275 0.000 3.144 199 T HA 0.113 nan 4.350 nan 0.000 0.249 199 T C -0.646 174.165 174.700 0.185 0.000 1.089 199 T CA -0.305 61.940 62.100 0.243 0.000 0.989 199 T CB 0.037 69.062 68.868 0.262 0.000 0.992 199 T HN 0.011 8.469 8.240 0.362 0.000 0.540 200 T N -5.290 109.203 114.554 -0.102 0.000 2.896 200 T HA 0.512 nan 4.350 nan 0.000 0.297 200 T C -2.798 171.260 174.700 -1.070 0.000 1.108 200 T CA -3.169 58.505 62.100 -0.710 0.000 1.004 200 T CB 0.874 69.392 68.868 -0.583 0.000 1.159 200 T HN -0.843 7.292 8.240 -0.069 0.064 0.499 201 P HA 0.166 nan 4.420 nan 0.000 0.267 201 P C -1.267 175.335 177.300 -1.163 0.000 1.200 201 P CA -1.591 60.369 63.100 -1.900 0.000 0.772 201 P CB -0.215 29.707 31.700 -2.963 0.000 0.855 202 P HA -0.023 nan 4.420 nan 0.000 0.247 202 P C -0.505 176.529 177.300 -0.444 0.000 1.225 202 P CA 0.053 62.727 63.100 -0.709 0.000 0.768 202 P CB 0.120 31.683 31.700 -0.229 0.000 1.020 203 L N -4.911 116.060 121.223 -0.418 0.000 3.839 203 L HA -0.444 nan 4.340 nan 0.000 0.416 203 L C -0.336 176.497 176.870 -0.061 0.000 1.195 203 L CA 0.451 55.179 54.840 -0.187 0.000 0.946 203 L CB -2.216 39.757 42.059 -0.143 0.000 1.891 203 L HN -0.272 7.485 8.230 -0.514 0.165 0.963 204 L N -3.488 117.695 121.223 -0.066 0.000 2.490 204 L HA -0.129 nan 4.340 nan 0.000 0.274 204 L C 0.755 177.629 176.870 0.007 0.000 1.201 204 L CA 0.221 55.043 54.840 -0.030 0.000 0.869 204 L CB 0.266 42.291 42.059 -0.056 0.000 1.123 204 L HN -0.499 7.643 8.230 -0.108 0.024 0.484 205 E N 4.151 124.361 120.200 0.018 0.000 2.110 205 E HA -0.014 nan 4.350 nan 0.000 0.300 205 E C -0.962 175.648 176.600 0.017 0.000 1.278 205 E CA 0.686 57.112 56.400 0.043 0.000 1.365 205 E CB -1.508 28.224 29.700 0.054 0.000 1.283 205 E HN 0.323 8.689 8.360 0.009 0.000 0.490 206 C N -0.948 118.351 119.300 -0.002 0.000 3.386 206 C HA 0.342 nan 4.460 nan 0.000 0.279 206 C C -1.061 173.915 174.990 -0.024 0.000 1.508 206 C CA -0.841 58.162 59.018 -0.025 0.000 1.801 206 C CB 0.617 28.312 27.740 -0.074 0.000 2.798 206 C HN -0.135 8.046 8.230 0.005 0.052 0.605 207 V N 1.551 121.441 119.914 -0.039 0.000 2.435 207 V HA 0.382 nan 4.120 nan 0.000 0.290 207 V C -1.347 174.635 176.094 -0.188 0.000 1.030 207 V CA -0.751 61.450 62.300 -0.165 0.000 0.881 207 V CB 1.535 33.149 31.823 -0.348 0.000 0.983 207 V HN -0.549 7.646 8.190 0.008 0.000 0.445 208 T N 8.451 122.853 114.554 -0.252 0.000 2.738 208 T HA 0.467 nan 4.350 nan 0.000 0.298 208 T C -1.148 173.342 174.700 -0.350 0.000 0.962 208 T CA -0.077 61.887 62.100 -0.227 0.000 0.972 208 T CB -0.053 68.688 68.868 -0.211 0.000 0.928 208 T HN 0.411 8.498 8.240 -0.255 0.000 0.474 209 W N 7.630 128.703 121.300 -0.378 0.000 2.315 209 W HA 0.358 nan 4.660 nan 0.000 0.316 209 W C -0.739 175.650 176.519 -0.216 0.000 1.211 209 W CA -0.597 56.534 57.345 -0.356 0.000 1.201 209 W CB 1.411 30.509 29.460 -0.604 0.000 1.184 209 W HN 0.591 8.648 8.180 -0.207 0.000 0.544 210 I N 3.818 124.444 120.570 0.094 0.000 2.493 210 I HA 0.363 nan 4.170 nan 0.000 0.279 210 I C -1.725 174.477 176.117 0.142 0.000 1.045 210 I CA -0.599 60.727 61.300 0.044 0.000 1.106 210 I CB 1.189 39.035 38.000 -0.257 0.000 1.216 210 I HN 0.525 8.778 8.210 0.071 0.000 0.459 211 V N 7.781 127.857 119.914 0.270 0.000 2.347 211 V HA 0.553 nan 4.120 nan 0.000 0.280 211 V C -0.474 175.803 176.094 0.306 0.000 1.021 211 V CA -1.561 60.864 62.300 0.207 0.000 0.847 211 V CB 0.349 32.272 31.823 0.166 0.000 0.990 211 V HN 0.687 9.114 8.190 0.395 0.000 0.444 212 L N 6.845 128.144 121.223 0.126 0.000 2.416 212 L HA -0.033 nan 4.340 nan 0.000 0.272 212 L C -0.107 176.825 176.870 0.103 0.000 1.161 212 L CA 0.435 55.324 54.840 0.082 0.000 0.845 212 L CB -0.440 41.623 42.059 0.006 0.000 1.119 212 L HN 0.243 8.484 8.230 0.019 0.000 0.464 213 K N 4.420 124.713 120.400 -0.178 0.000 2.057 213 K HA -0.235 nan 4.320 nan 0.000 0.206 213 K C 0.050 176.616 176.600 -0.057 0.000 1.050 213 K CA 1.901 57.969 56.287 -0.364 0.000 0.935 213 K CB 0.400 32.300 32.500 -1.001 0.000 0.715 213 K HN 0.308 8.404 8.250 -0.256 0.000 0.439 214 E N -0.516 119.625 120.200 -0.098 0.000 2.194 214 E HA 0.148 nan 4.350 nan 0.000 0.284 214 E C -1.940 174.679 176.600 0.031 0.000 1.035 214 E CA -3.067 53.313 56.400 -0.033 0.000 0.836 214 E CB 0.767 30.422 29.700 -0.076 0.000 1.070 214 E HN -0.104 8.164 8.360 -0.153 0.000 0.401 215 P HA 0.283 nan 4.420 nan 0.000 0.282 215 P C -0.953 176.384 177.300 0.061 0.000 1.259 215 P CA -0.848 62.280 63.100 0.047 0.000 0.826 215 P CB 1.225 32.906 31.700 -0.032 0.000 1.064 216 I N -4.221 116.395 120.570 0.077 0.000 2.577 216 I HA 0.469 nan 4.170 nan 0.000 0.305 216 I C -1.208 174.969 176.117 0.102 0.000 0.986 216 I CA -1.682 59.668 61.300 0.083 0.000 1.189 216 I CB 1.878 39.934 38.000 0.093 0.000 1.355 216 I HN 0.595 8.857 8.210 0.086 0.000 0.476 217 S N 2.006 117.757 115.700 0.085 0.000 2.549 217 S HA 0.649 nan 4.470 nan 0.000 0.297 217 S C -0.822 173.814 174.600 0.061 0.000 1.115 217 S CA -1.481 56.767 58.200 0.080 0.000 1.059 217 S CB 1.464 64.703 63.200 0.064 0.000 1.046 217 S HN -0.131 8.221 8.310 0.071 0.000 0.506 218 V N -4.411 115.525 119.914 0.038 0.000 2.962 218 V HA 0.745 nan 4.120 nan 0.000 0.313 218 V C -0.957 175.115 176.094 -0.036 0.000 1.099 218 V CA -3.108 59.188 62.300 -0.008 0.000 0.971 218 V CB 3.642 35.431 31.823 -0.056 0.000 1.028 218 V HN 0.806 9.022 8.190 0.043 0.000 0.430 219 S N 1.893 117.561 115.700 -0.053 0.000 2.600 219 S HA 0.261 nan 4.470 nan 0.000 0.265 219 S C 0.788 175.335 174.600 -0.087 0.000 1.325 219 S CA 0.083 58.251 58.200 -0.054 0.000 1.002 219 S CB 1.611 64.784 63.200 -0.044 0.000 0.921 219 S HN 0.164 8.752 8.310 -0.052 -0.310 0.554 220 S N 1.484 117.145 115.700 -0.064 0.000 2.368 220 S HA -0.352 nan 4.470 nan 0.000 0.225 220 S C 1.371 175.913 174.600 -0.097 0.000 1.030 220 S CA 3.516 61.675 58.200 -0.069 0.000 0.999 220 S CB -0.291 62.885 63.200 -0.039 0.000 0.844 220 S HN 0.802 9.085 8.310 -0.044 0.000 0.459 221 E N -0.825 119.323 120.200 -0.086 0.000 2.208 221 E HA -0.281 nan 4.350 nan 0.000 0.193 221 E C 2.095 178.610 176.600 -0.141 0.000 0.988 221 E CA 2.492 58.837 56.400 -0.091 0.000 0.828 221 E CB -1.461 28.203 29.700 -0.061 0.000 0.763 221 E HN 0.294 8.601 8.360 -0.068 0.013 0.478 222 Q N 0.080 119.773 119.800 -0.178 0.000 2.016 222 Q HA -0.208 nan 4.340 nan 0.000 0.200 222 Q C 2.684 178.365 176.000 -0.531 0.000 0.978 222 Q CA 2.646 58.290 55.803 -0.266 0.000 0.833 222 Q CB 0.155 28.755 28.738 -0.229 0.000 0.895 222 Q HN -0.652 7.410 8.270 -0.148 0.119 0.427 223 V N 0.493 120.057 119.914 -0.584 0.000 2.626 223 V HA -0.238 nan 4.120 nan 0.000 0.252 223 V C 1.602 177.417 176.094 -0.465 0.000 1.067 223 V CA 2.920 64.722 62.300 -0.830 0.000 1.081 223 V CB -0.463 31.067 31.823 -0.488 0.000 0.686 223 V HN -0.589 7.365 8.190 -0.394 0.000 0.468 224 L N -0.749 120.321 121.223 -0.255 0.000 2.042 224 L HA -0.347 nan 4.340 nan 0.000 0.210 224 L C 1.899 178.707 176.870 -0.103 0.000 1.076 224 L CA 3.135 57.901 54.840 -0.123 0.000 0.749 224 L CB -0.249 41.759 42.059 -0.084 0.000 0.893 224 L HN -0.219 7.769 8.230 -0.242 0.096 0.432 225 K N -2.878 117.441 120.400 -0.135 0.000 2.283 225 K HA -0.286 nan 4.320 nan 0.000 0.202 225 K C 2.826 179.405 176.600 -0.036 0.000 1.048 225 K CA 2.650 58.889 56.287 -0.080 0.000 0.948 225 K CB -0.526 31.923 32.500 -0.086 0.000 0.742 225 K HN -0.653 7.476 8.250 -0.190 0.007 0.458 226 F N 0.018 119.719 119.950 -0.416 0.000 2.146 226 F HA -0.240 nan 4.527 nan 0.000 0.298 226 F C 1.725 177.300 175.800 -0.376 0.000 1.096 226 F CA 1.526 59.090 58.000 -0.725 0.000 1.275 226 F CB -0.758 37.387 39.000 -1.425 0.000 1.008 226 F HN -0.499 7.557 8.300 -0.150 0.155 0.480 227 R N -3.880 116.654 120.500 0.058 0.000 2.328 227 R HA -0.224 nan 4.340 nan 0.000 0.207 227 R C 0.594 176.976 176.300 0.137 0.000 1.056 227 R CA 1.789 58.035 56.100 0.243 0.000 1.016 227 R CB -0.771 29.649 30.300 0.199 0.000 0.872 227 R HN -0.464 7.794 8.270 -0.020 0.000 0.471 228 K N -3.086 117.348 120.400 0.057 0.000 2.404 228 K HA -0.065 nan 4.320 nan 0.000 0.194 228 K C -0.233 176.371 176.600 0.006 0.000 1.023 228 K CA -0.041 56.258 56.287 0.020 0.000 1.094 228 K CB 0.271 32.764 32.500 -0.012 0.000 0.841 228 K HN -0.760 7.319 8.250 0.025 0.186 0.523 229 L N -0.712 120.528 121.223 0.028 0.000 2.472 229 L HA 0.072 nan 4.340 nan 0.000 0.260 229 L C -0.539 176.311 176.870 -0.034 0.000 1.209 229 L CA 0.305 55.149 54.840 0.007 0.000 0.817 229 L CB 0.514 42.629 42.059 0.093 0.000 1.106 229 L HN -0.579 7.640 8.230 0.077 0.058 0.479 230 N N -0.785 117.886 118.700 -0.048 0.000 2.284 230 N HA 0.333 nan 4.740 nan 0.000 0.300 230 N C -0.578 174.911 175.510 -0.034 0.000 1.047 230 N CA -0.537 52.485 53.050 -0.048 0.000 0.821 230 N CB 2.913 41.401 38.487 0.001 0.000 1.337 230 N HN 0.109 8.471 8.380 -0.030 0.000 0.482 231 F N 0.936 120.894 119.950 0.014 0.000 2.234 231 F HA -0.191 nan 4.527 nan 0.000 0.296 231 F C -0.406 175.351 175.800 -0.072 0.000 1.089 231 F CA 2.730 60.708 58.000 -0.036 0.000 1.343 231 F CB 0.512 39.500 39.000 -0.020 0.000 1.040 231 F HN 0.780 9.131 8.300 0.085 0.000 0.498 232 N N -3.619 115.177 118.700 0.160 0.000 2.354 232 N HA -0.037 nan 4.740 nan 0.000 0.246 232 N C 0.076 175.597 175.510 0.019 0.000 1.285 232 N CA -0.081 53.005 53.050 0.061 0.000 0.925 232 N CB 1.181 39.702 38.487 0.056 0.000 1.174 232 N HN -0.860 7.609 8.380 0.182 0.020 0.478 233 G N -3.271 105.527 108.800 -0.003 0.000 2.528 233 G HA2 0.060 nan 3.960 nan 0.000 0.289 233 G HA3 0.060 nan 3.960 nan 0.000 0.289 233 G C -1.699 173.197 174.900 -0.007 0.000 1.192 233 G CA -1.791 43.301 45.100 -0.013 0.000 0.921 233 G HN 0.049 8.804 8.290 -0.005 -0.468 0.512 234 E N 1.041 121.235 120.200 -0.011 0.000 2.414 234 E HA -0.294 nan 4.350 nan 0.000 0.263 234 E C 0.860 177.456 176.600 -0.007 0.000 1.000 234 E CA 1.258 57.652 56.400 -0.009 0.000 0.914 234 E CB 0.243 29.935 29.700 -0.013 0.000 0.948 234 E HN 0.279 8.629 8.360 -0.016 0.000 0.444 235 G N 4.816 113.613 108.800 -0.004 0.000 2.199 235 G HA2 -0.476 nan 3.960 nan 0.000 0.254 235 G HA3 -0.476 nan 3.960 nan 0.000 0.254 235 G C -0.442 174.457 174.900 -0.001 0.000 0.982 235 G CA 0.038 45.136 45.100 -0.004 0.000 0.632 235 G HN 0.480 8.768 8.290 -0.003 0.000 0.529 236 E N 1.276 121.476 120.200 0.001 0.000 2.280 236 E HA 0.195 nan 4.350 nan 0.000 0.261 236 E C -2.305 174.302 176.600 0.011 0.000 1.088 236 E CA -2.680 53.722 56.400 0.004 0.000 0.915 236 E CB 0.428 30.129 29.700 0.002 0.000 1.141 236 E HN -0.471 7.807 8.360 0.000 0.083 0.433 237 P HA -0.062 nan 4.420 nan 0.000 0.268 237 P C -2.096 175.225 177.300 0.034 0.000 1.204 237 P CA 0.179 63.292 63.100 0.022 0.000 0.768 237 P CB 0.509 32.222 31.700 0.022 0.000 0.842 238 E N 2.724 122.946 120.200 0.036 0.000 2.376 238 E HA -0.166 nan 4.350 nan 0.000 0.266 238 E C -0.955 175.688 176.600 0.070 0.000 1.009 238 E CA 0.429 56.856 56.400 0.046 0.000 0.902 238 E CB 0.628 30.349 29.700 0.034 0.000 0.972 238 E HN 0.018 8.395 8.360 0.029 0.000 0.439 239 E N 8.221 128.481 120.200 0.100 0.000 2.283 239 E HA 0.313 nan 4.350 nan 0.000 0.258 239 E C -1.533 175.156 176.600 0.149 0.000 0.893 239 E CA -1.212 55.286 56.400 0.163 0.000 0.798 239 E CB 2.764 32.605 29.700 0.235 0.000 1.242 239 E HN 0.646 9.415 8.360 0.091 -0.354 0.414 240 L N 5.275 126.557 121.223 0.099 0.000 2.490 240 L HA -0.011 nan 4.340 nan 0.000 0.274 240 L C -0.116 176.627 176.870 -0.212 0.000 1.201 240 L CA -0.068 54.774 54.840 0.004 0.000 0.869 240 L CB 0.451 42.543 42.059 0.055 0.000 1.123 240 L HN 0.534 8.832 8.230 0.113 0.000 0.484 241 M N 5.918 125.244 119.600 -0.456 0.000 2.319 241 M HA 0.102 nan 4.480 nan 0.000 0.343 241 M C -2.128 173.951 176.300 -0.369 0.000 1.364 241 M CA 0.192 54.821 55.300 -1.119 0.000 1.292 241 M CB -0.745 31.409 32.600 -0.742 0.000 1.432 241 M HN 0.425 8.486 8.290 -0.212 0.102 0.448 242 V N -2.123 117.614 119.914 -0.295 0.000 3.114 242 V HA 0.566 nan 4.120 nan 0.000 0.308 242 V C -1.069 175.004 176.094 -0.036 0.000 1.168 242 V CA -1.821 60.446 62.300 -0.054 0.000 1.015 242 V CB 3.288 35.210 31.823 0.166 0.000 1.050 242 V HN -0.382 7.648 8.190 -0.267 0.000 0.433 243 D N -0.273 120.132 120.400 0.009 0.000 2.708 243 D HA -0.318 nan 4.640 nan 0.000 0.236 243 D C -0.363 175.733 176.300 -0.340 0.000 1.146 243 D CA 1.437 55.453 54.000 0.027 0.000 0.662 243 D CB -1.640 39.164 40.800 0.007 0.000 1.059 243 D HN 0.365 8.769 8.370 0.058 0.000 0.428 244 N N -2.489 115.949 118.700 -0.437 0.000 3.052 244 N HA 0.121 nan 4.740 nan 0.000 0.302 244 N C -1.320 173.885 175.510 -0.509 0.000 1.332 244 N CA -1.469 50.939 53.050 -1.070 0.000 1.129 244 N CB -1.664 36.350 38.487 -0.790 0.000 1.436 244 N HN -0.261 7.870 8.380 -0.416 0.000 0.536 245 W N -4.984 116.206 121.300 -0.182 0.000 2.781 245 W HA 0.493 nan 4.660 nan 0.000 0.345 245 W C -1.770 174.908 176.519 0.264 0.000 1.085 245 W CA -2.524 54.908 57.345 0.145 0.000 1.198 245 W CB 2.163 31.686 29.460 0.105 0.000 1.423 245 W HN -0.363 7.357 8.180 -0.622 0.087 0.532 246 R N 3.100 123.895 120.500 0.491 0.000 2.407 246 R HA 0.319 nan 4.340 nan 0.000 0.303 246 R C -1.949 174.537 176.300 0.310 0.000 0.981 246 R CA -3.042 53.212 56.100 0.257 0.000 0.905 246 R CB 0.806 31.256 30.300 0.251 0.000 1.099 246 R HN -0.190 8.656 8.270 0.457 -0.302 0.459 247 P HA -0.038 nan 4.420 nan 0.000 0.270 247 P C -1.577 175.775 177.300 0.086 0.000 1.223 247 P CA -0.301 62.932 63.100 0.222 0.000 0.785 247 P CB 0.749 32.498 31.700 0.081 0.000 0.923 248 A N 2.287 125.138 122.820 0.052 0.000 2.498 248 A HA -0.013 nan 4.320 nan 0.000 0.239 248 A C -1.015 176.546 177.584 -0.038 0.000 1.068 248 A CA 0.664 52.680 52.037 -0.035 0.000 0.766 248 A CB 0.200 19.169 19.000 -0.050 0.000 1.003 248 A HN 0.248 8.453 8.150 0.092 0.000 0.497 249 Q N 2.532 122.297 119.800 -0.059 0.000 2.248 249 Q HA 0.382 nan 4.340 nan 0.000 0.263 249 Q C -2.144 173.827 176.000 -0.048 0.000 1.007 249 Q CA -3.130 52.650 55.803 -0.038 0.000 0.877 249 Q CB 0.563 29.293 28.738 -0.013 0.000 1.315 249 Q HN 0.302 8.405 8.270 -0.091 0.112 0.454 250 P HA 0.097 nan 4.420 nan 0.000 0.268 250 P C 0.460 177.739 177.300 -0.035 0.000 1.204 250 P CA -0.266 62.812 63.100 -0.036 0.000 0.768 250 P CB 0.995 32.681 31.700 -0.024 0.000 0.842 251 L N 4.397 125.588 121.223 -0.053 0.000 2.141 251 L HA -0.303 nan 4.340 nan 0.000 0.209 251 L C 0.789 177.653 176.870 -0.010 0.000 1.094 251 L CA 1.847 56.654 54.840 -0.056 0.000 0.763 251 L CB -0.062 41.947 42.059 -0.084 0.000 0.908 251 L HN 0.243 8.437 8.230 -0.060 0.000 0.437 252 K N -4.058 116.338 120.400 -0.008 0.000 1.844 252 K HA -0.497 nan 4.320 nan 0.000 0.160 252 K C 1.189 177.797 176.600 0.013 0.000 1.448 252 K CA 1.820 58.111 56.287 0.006 0.000 0.446 252 K CB -1.642 30.869 32.500 0.018 0.000 0.635 252 K HN -0.176 8.044 8.250 -0.018 0.019 0.848 253 N N 3.853 122.569 118.700 0.026 0.000 3.259 253 N HA 0.036 nan 4.740 nan 0.000 0.308 253 N C -1.270 174.267 175.510 0.045 0.000 1.334 253 N CA -0.012 53.056 53.050 0.030 0.000 1.202 253 N CB -0.728 37.776 38.487 0.030 0.000 1.485 253 N HN 0.197 8.595 8.380 0.030 0.000 0.549 254 R N -0.595 119.933 120.500 0.045 0.000 2.771 254 R HA 0.160 nan 4.340 nan 0.000 0.274 254 R C -2.184 174.146 176.300 0.050 0.000 0.987 254 R CA -0.937 55.205 56.100 0.071 0.000 0.908 254 R CB 3.135 33.503 30.300 0.113 0.000 1.213 254 R HN -0.565 7.650 8.270 0.028 0.072 0.468 255 Q N 1.558 121.401 119.800 0.072 0.000 2.375 255 Q HA 0.182 nan 4.340 nan 0.000 0.271 255 Q C -1.429 174.626 176.000 0.092 0.000 1.074 255 Q CA -1.425 54.410 55.803 0.054 0.000 0.808 255 Q CB 3.072 31.837 28.738 0.045 0.000 1.327 255 Q HN 0.231 8.560 8.270 0.099 0.000 0.441 256 I N 4.346 124.954 120.570 0.064 0.000 2.315 256 I HA 0.109 nan 4.170 nan 0.000 0.291 256 I C -0.897 175.302 176.117 0.138 0.000 1.006 256 I CA -0.527 60.845 61.300 0.120 0.000 1.265 256 I CB 0.753 38.763 38.000 0.015 0.000 1.387 256 I HN 0.296 8.520 8.210 0.024 0.000 0.475 257 K N 6.637 127.146 120.400 0.181 0.000 2.110 257 K HA 0.649 nan 4.320 nan 0.000 0.263 257 K C -1.848 174.832 176.600 0.134 0.000 0.975 257 K CA -2.808 53.547 56.287 0.114 0.000 0.895 257 K CB 1.341 33.888 32.500 0.078 0.000 1.060 257 K HN 0.329 8.720 8.250 0.235 0.000 0.448 258 A N 0.844 123.651 122.820 -0.021 0.000 2.350 258 A HA 0.748 nan 4.320 nan 0.000 0.324 258 A C -0.366 177.021 177.584 -0.329 0.000 1.118 258 A CA -1.989 49.873 52.037 -0.293 0.000 0.783 258 A CB 2.341 20.968 19.000 -0.623 0.000 1.236 258 A HN 0.631 8.652 8.150 -0.042 0.104 0.457 259 S N 0.927 116.335 115.700 -0.487 0.000 2.575 259 S HA 0.115 nan 4.470 nan 0.000 0.215 259 S C -0.660 173.967 174.600 0.045 0.000 0.966 259 S CA 1.000 59.001 58.200 -0.333 0.000 0.911 259 S CB 0.846 63.515 63.200 -0.884 0.000 0.780 259 S HN 0.375 8.330 8.310 -0.591 0.000 0.514 260 F N -2.690 117.202 119.950 -0.096 0.000 2.603 260 F HA 0.413 nan 4.527 nan 0.000 0.317 260 F C -1.693 173.894 175.800 -0.356 0.000 1.066 260 F CA -2.248 55.624 58.000 -0.214 0.000 0.941 260 F CB 2.313 41.151 39.000 -0.270 0.000 1.291 260 F HN -0.891 6.861 8.300 -0.785 0.077 0.472 261 K N 0.000 120.097 120.400 -0.505 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 55.952 56.287 -0.559 0.000 0.838 261 K CB 0.000 31.983 32.500 -0.861 0.000 1.064 261 K HN 0.000 8.043 8.250 -0.344 0.000 0.543