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 2br5_1_A DATA FIRST_RESID 8 DATA SEQUENCE NFQDLNLFRG LGEDPAYHPP VLTDRPRDWP LDRWAEAPRD LGYSDFSPYQ DATA SEQUENCE WRGLRMLKDP DTQAVYHDML WELRPRTIVE LGVYNGGSLA WFRDLTKIMG DATA SEQUENCE IDCQVIGIDR DLSRCQIPAS DMENITLHQG DCSDLTTFEH LREMAHPLIF DATA SEQUENCE IDNAHANTFN IMKWAVDHLL EEGDYFIIED MIPYWYRYAP QLFSEYLGAF DATA SEQUENCE RDVLSMDMLY ANASSQLDRG VLRRVA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.256 175.510 -0.423 0.000 1.280 8 N CA 0.000 52.721 53.050 -0.549 0.000 0.885 8 N CB 0.000 38.354 38.487 -0.222 0.000 1.341 9 F N 1.867 121.831 119.950 0.022 0.000 2.410 9 F HA 0.446 4.973 4.527 0.000 0.000 0.349 9 F C 1.217 177.036 175.800 0.031 0.000 1.117 9 F CA -0.643 57.375 58.000 0.030 0.000 1.104 9 F CB 1.206 40.221 39.000 0.025 0.000 1.122 9 F HN 0.227 nan 8.300 nan 0.000 0.483 10 Q N 0.903 120.834 119.800 0.219 0.000 2.443 10 Q HA 0.051 4.391 4.340 0.001 0.000 0.232 10 Q C -0.574 175.487 176.000 0.101 0.000 1.026 10 Q CA -0.549 55.338 55.803 0.140 0.000 0.924 10 Q CB 0.576 29.415 28.738 0.169 0.000 1.256 10 Q HN 0.481 nan 8.270 nan 0.000 0.519 11 D N 1.068 121.467 120.400 -0.002 0.000 2.359 11 D HA 0.019 4.660 4.640 0.001 0.000 0.250 11 D C 0.160 176.371 176.300 -0.149 0.000 1.264 11 D CA -0.054 53.911 54.000 -0.057 0.000 0.911 11 D CB 0.518 41.269 40.800 -0.083 0.000 1.056 11 D HN 0.365 nan 8.370 nan 0.000 0.499 12 L N 3.956 125.158 121.223 -0.035 0.000 2.353 12 L HA -0.094 4.246 4.340 0.001 0.000 0.220 12 L C 1.877 178.706 176.870 -0.069 0.000 1.133 12 L CA 0.908 55.769 54.840 0.034 0.000 0.798 12 L CB -0.506 41.622 42.059 0.116 0.000 0.922 12 L HN 0.479 nan 8.230 nan 0.000 0.445 13 N N -0.724 117.909 118.700 -0.113 0.000 2.223 13 N HA -0.153 4.588 4.740 0.001 0.000 0.185 13 N C 1.746 177.152 175.510 -0.173 0.000 1.016 13 N CA 0.831 53.816 53.050 -0.107 0.000 0.863 13 N CB -0.161 38.278 38.487 -0.081 0.000 0.983 13 N HN 0.192 nan 8.380 nan 0.000 0.429 14 L N 0.513 121.540 121.223 -0.327 0.000 2.089 14 L HA -0.152 4.189 4.340 0.001 0.000 0.213 14 L C 1.655 178.330 176.870 -0.325 0.000 1.079 14 L CA 1.439 56.041 54.840 -0.398 0.000 0.758 14 L CB -1.240 40.445 42.059 -0.622 0.000 0.891 14 L HN 0.168 nan 8.230 nan 0.000 0.433 15 F N -1.413 118.536 119.950 -0.002 0.000 2.811 15 F HA 0.088 4.616 4.527 0.000 0.000 0.301 15 F C 1.431 177.197 175.800 -0.057 0.000 1.151 15 F CA -0.409 57.584 58.000 -0.012 0.000 1.412 15 F CB -0.281 38.717 39.000 -0.004 0.000 1.113 15 F HN -0.125 nan 8.300 nan 0.000 0.579 16 R N 1.248 121.772 120.500 0.040 0.000 2.488 16 R HA 0.091 4.431 4.340 0.001 0.000 0.317 16 R C 1.260 177.556 176.300 -0.005 0.000 0.941 16 R CA 1.130 57.219 56.100 -0.018 0.000 1.076 16 R CB -0.213 30.058 30.300 -0.049 0.000 0.917 16 R HN 0.541 nan 8.270 nan 0.000 0.407 17 G N 3.288 112.099 108.800 0.018 0.000 2.304 17 G HA2 -0.315 3.645 3.960 0.001 0.000 0.252 17 G HA3 -0.315 3.645 3.960 0.001 0.000 0.252 17 G C 0.605 175.628 174.900 0.205 0.000 1.014 17 G CA 0.437 45.604 45.100 0.111 0.000 0.619 17 G HN 0.560 nan 8.290 nan 0.000 0.525 18 L N -0.024 121.277 121.223 0.130 0.000 2.347 18 L HA 0.580 4.920 4.340 0.001 0.000 0.196 18 L C 1.635 178.695 176.870 0.316 0.000 1.072 18 L CA 0.933 55.756 54.840 -0.029 0.000 0.817 18 L CB -0.270 41.587 42.059 -0.335 0.000 1.029 18 L HN 1.329 nan 8.230 nan 0.000 0.478 19 G N 0.606 109.626 108.800 0.366 0.000 2.541 19 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 19 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 19 G C 0.123 175.114 174.900 0.151 0.000 1.286 19 G CA -0.005 45.304 45.100 0.348 0.000 0.894 19 G HN 0.361 nan 8.290 nan 0.000 0.575 20 E N -0.785 119.337 120.200 -0.131 0.000 2.400 20 E HA 0.150 4.500 4.350 0.001 0.000 0.195 20 E C 0.045 176.582 176.600 -0.106 0.000 1.012 20 E CA 0.650 56.715 56.400 -0.558 0.000 0.875 20 E CB 0.716 29.953 29.700 -0.771 0.000 0.859 20 E HN 0.362 nan 8.360 nan 0.000 0.498 21 D N 1.001 121.450 120.400 0.081 0.000 2.757 21 D HA 0.154 4.794 4.640 0.001 0.000 0.249 21 D C -1.890 174.509 176.300 0.164 0.000 1.168 21 D CA -2.515 51.566 54.000 0.136 0.000 0.870 21 D CB 2.235 43.135 40.800 0.167 0.000 1.411 21 D HN -0.236 nan 8.370 nan 0.000 0.525 22 P HA 0.084 nan 4.420 nan 0.000 0.229 22 P C 0.212 177.433 177.300 -0.132 0.000 1.160 22 P CA 0.105 63.100 63.100 -0.175 0.000 0.777 22 P CB 0.311 31.742 31.700 -0.448 0.000 0.814 23 A N 0.181 122.944 122.820 -0.094 0.000 2.340 23 A HA 0.243 4.563 4.320 0.001 0.000 0.268 23 A C -0.624 176.838 177.584 -0.204 0.000 1.100 23 A CA -0.429 51.516 52.037 -0.153 0.000 0.803 23 A CB -0.289 18.586 19.000 -0.209 0.000 1.043 23 A HN 0.140 nan 8.150 nan 0.000 0.488 24 Y N 1.424 121.552 120.300 -0.287 0.000 2.335 24 Y HA 0.447 4.998 4.550 0.001 0.000 0.331 24 Y C -0.280 175.386 175.900 -0.391 0.000 1.094 24 Y CA 0.140 58.096 58.100 -0.239 0.000 1.253 24 Y CB 0.355 38.736 38.460 -0.132 0.000 1.203 24 Y HN 0.711 nan 8.280 nan 0.000 0.508 25 H N 6.686 125.355 119.070 -0.669 0.000 2.589 25 H HA 0.365 4.921 4.556 0.001 0.000 0.335 25 H C -2.319 172.440 175.328 -0.949 0.000 1.019 25 H CA -2.118 53.543 56.048 -0.646 0.000 1.213 25 H CB 1.009 30.581 29.762 -0.316 0.000 1.472 25 H HN 0.577 nan 8.280 nan 0.000 0.508 26 P HA 0.028 nan 4.420 nan 0.000 0.266 26 P C -2.327 174.756 177.300 -0.361 0.000 1.195 26 P CA -1.015 61.766 63.100 -0.532 0.000 0.768 26 P CB 0.079 31.640 31.700 -0.230 0.000 0.838 27 P HA 0.093 nan 4.420 nan 0.000 0.269 27 P C -0.778 176.298 177.300 -0.374 0.000 1.217 27 P CA 0.187 62.937 63.100 -0.583 0.000 0.783 27 P CB 0.383 31.228 31.700 -1.424 0.000 0.898 28 V N 2.258 122.020 119.914 -0.254 0.000 2.789 28 V HA 0.201 4.321 4.120 0.001 0.000 0.311 28 V C -0.416 175.686 176.094 0.013 0.000 1.073 28 V CA -0.834 61.407 62.300 -0.098 0.000 0.921 28 V CB 2.065 33.840 31.823 -0.079 0.000 1.009 28 V HN 0.301 nan 8.190 nan 0.000 0.426 29 L N 3.968 125.221 121.223 0.050 0.000 2.325 29 L HA 0.277 4.617 4.340 0.001 0.000 0.284 29 L C 1.651 178.562 176.870 0.068 0.000 1.089 29 L CA 0.873 55.775 54.840 0.102 0.000 0.836 29 L CB 0.726 42.846 42.059 0.101 0.000 1.184 29 L HN 0.986 nan 8.230 nan 0.000 0.444 30 T N 0.039 114.637 114.554 0.073 0.000 2.770 30 T HA -0.076 4.274 4.350 0.001 0.000 0.263 30 T C 0.590 175.316 174.700 0.042 0.000 1.039 30 T CA 1.235 63.363 62.100 0.046 0.000 1.142 30 T CB 0.065 68.958 68.868 0.042 0.000 0.868 30 T HN 0.588 nan 8.240 nan 0.000 0.435 31 D N 0.226 120.657 120.400 0.051 0.000 2.908 31 D HA 0.256 4.896 4.640 0.001 0.000 0.361 31 D C -0.165 176.188 176.300 0.089 0.000 1.416 31 D CA -0.771 53.262 54.000 0.055 0.000 0.796 31 D CB -0.182 40.642 40.800 0.041 0.000 1.185 31 D HN 0.723 nan 8.370 nan 0.000 0.451 32 R N -1.042 119.525 120.500 0.110 0.000 2.629 32 R HA 0.625 4.965 4.340 0.001 0.000 0.266 32 R C -3.144 173.249 176.300 0.156 0.000 1.051 32 R CA -1.586 54.627 56.100 0.189 0.000 0.895 32 R CB 0.644 31.079 30.300 0.225 0.000 1.246 32 R HN -0.168 nan 8.270 nan 0.000 0.459 33 P HA 0.072 nan 4.420 nan 0.000 0.272 33 P C -0.335 177.056 177.300 0.152 0.000 1.230 33 P CA -0.526 62.636 63.100 0.102 0.000 0.788 33 P CB 1.289 33.007 31.700 0.029 0.000 0.949 34 R N 0.594 121.157 120.500 0.106 0.000 2.075 34 R HA -0.034 4.306 4.340 0.001 0.000 0.232 34 R C 0.129 176.511 176.300 0.138 0.000 1.126 34 R CA 1.080 57.247 56.100 0.112 0.000 0.963 34 R CB 0.001 30.346 30.300 0.075 0.000 0.858 34 R HN 0.524 nan 8.270 nan 0.000 0.435 35 D N -0.210 120.258 120.400 0.114 0.000 2.225 35 D HA 0.022 4.662 4.640 0.001 0.000 0.248 35 D C -1.072 175.325 176.300 0.163 0.000 1.096 35 D CA -0.010 54.063 54.000 0.123 0.000 0.863 35 D CB 0.900 41.736 40.800 0.061 0.000 1.156 35 D HN 0.240 nan 8.370 nan 0.000 0.450 36 W N 3.998 125.318 121.300 0.033 0.000 2.475 36 W HA 0.249 4.909 4.660 0.000 0.000 0.317 36 W C -2.354 174.198 176.519 0.055 0.000 1.046 36 W CA -1.994 55.370 57.345 0.032 0.000 1.215 36 W CB 1.589 31.058 29.460 0.016 0.000 1.335 36 W HN 0.176 nan 8.180 nan 0.000 0.471 37 P HA -0.026 nan 4.420 nan 0.000 0.267 37 P C 0.542 177.956 177.300 0.190 0.000 1.205 37 P CA -0.115 62.967 63.100 -0.030 0.000 0.765 37 P CB 1.093 32.695 31.700 -0.165 0.000 0.828 38 L N 2.779 124.115 121.223 0.189 0.000 2.209 38 L HA -0.075 4.265 4.340 0.001 0.000 0.207 38 L C 1.949 178.955 176.870 0.226 0.000 1.094 38 L CA 1.556 56.550 54.840 0.256 0.000 0.790 38 L CB -1.156 40.998 42.059 0.158 0.000 0.932 38 L HN 0.462 nan 8.230 nan 0.000 0.447 39 D N -0.489 119.996 120.400 0.142 0.000 2.271 39 D HA -0.254 4.387 4.640 0.001 0.000 0.207 39 D C 1.169 177.575 176.300 0.177 0.000 0.983 39 D CA 1.046 55.120 54.000 0.123 0.000 0.878 39 D CB -0.215 40.625 40.800 0.066 0.000 0.920 39 D HN 0.269 nan 8.370 nan 0.000 0.479 40 R N -0.844 119.799 120.500 0.240 0.000 2.696 40 R HA 0.099 4.439 4.340 0.001 0.000 0.355 40 R C 0.768 177.394 176.300 0.543 0.000 1.138 40 R CA -0.477 55.819 56.100 0.326 0.000 1.059 40 R CB -0.558 29.872 30.300 0.217 0.000 1.380 40 R HN 0.266 nan 8.270 nan 0.000 0.578 41 W N 1.443 122.894 121.300 0.252 0.000 2.358 41 W HA -0.188 4.472 4.660 0.001 0.000 0.303 41 W C 1.867 178.410 176.519 0.040 0.000 1.208 41 W CA 2.057 59.499 57.345 0.161 0.000 1.274 41 W CB 0.065 29.581 29.460 0.094 0.000 1.138 41 W HN 0.207 nan 8.180 nan 0.000 0.515 42 A N 0.233 123.230 122.820 0.295 0.000 2.024 42 A HA -0.222 4.098 4.320 0.001 0.000 0.220 42 A C 1.720 179.225 177.584 -0.131 0.000 1.164 42 A CA 1.944 54.007 52.037 0.042 0.000 0.643 42 A CB -0.676 18.447 19.000 0.205 0.000 0.806 42 A HN 0.565 nan 8.150 nan 0.000 0.451 43 E N -0.030 120.162 120.200 -0.012 0.000 2.318 43 E HA 0.256 4.606 4.350 0.001 0.000 0.193 43 E C 0.906 177.371 176.600 -0.224 0.000 0.998 43 E CA 0.096 56.502 56.400 0.011 0.000 0.859 43 E CB -0.158 29.681 29.700 0.231 0.000 0.812 43 E HN 0.582 nan 8.360 nan 0.000 0.492 44 A N 3.257 125.683 122.820 -0.657 0.000 2.565 44 A HA 0.102 4.423 4.320 0.001 0.000 0.237 44 A C -2.074 174.955 177.584 -0.924 0.000 1.053 44 A CA -0.918 50.172 52.037 -1.579 0.000 0.755 44 A CB -0.299 17.615 19.000 -1.811 0.000 0.980 44 A HN -0.083 nan 8.150 nan 0.000 0.506 45 P HA 0.246 nan 4.420 nan 0.000 0.271 45 P C 0.549 177.601 177.300 -0.414 0.000 1.238 45 P CA 0.010 62.834 63.100 -0.459 0.000 0.794 45 P CB 0.448 31.945 31.700 -0.338 0.000 0.959 46 R N 0.010 120.338 120.500 -0.287 0.000 2.517 46 R HA 0.096 4.436 4.340 0.001 0.000 0.265 46 R C 0.043 176.232 176.300 -0.185 0.000 0.921 46 R CA 0.210 56.163 56.100 -0.246 0.000 1.054 46 R CB 0.147 30.317 30.300 -0.216 0.000 1.340 46 R HN 0.592 nan 8.270 nan 0.000 0.551 47 D N -0.184 120.113 120.400 -0.171 0.000 2.340 47 D HA -0.045 4.595 4.640 0.001 0.000 0.251 47 D C 1.008 177.195 176.300 -0.189 0.000 1.080 47 D CA -0.478 53.430 54.000 -0.152 0.000 0.971 47 D CB 1.214 41.938 40.800 -0.125 0.000 1.137 47 D HN -0.063 nan 8.370 nan 0.000 0.475 48 L N 1.596 122.683 121.223 -0.226 0.000 2.089 48 L HA -0.090 4.250 4.340 0.001 0.000 0.213 48 L C 1.855 178.456 176.870 -0.447 0.000 1.079 48 L CA 2.906 57.525 54.840 -0.368 0.000 0.758 48 L CB -0.985 40.789 42.059 -0.476 0.000 0.891 48 L HN 0.999 nan 8.230 nan 0.000 0.433 49 G N -3.397 105.218 108.800 -0.309 0.000 2.176 49 G HA2 -0.298 3.663 3.960 0.001 0.000 0.232 49 G HA3 -0.298 3.663 3.960 0.001 0.000 0.232 49 G C 0.112 174.993 174.900 -0.032 0.000 0.986 49 G CA 0.335 45.343 45.100 -0.153 0.000 0.643 49 G HN 0.799 nan 8.290 nan 0.000 0.522 50 Y N -1.592 118.694 120.300 -0.024 0.000 2.764 50 Y HA 0.804 5.354 4.550 0.000 0.000 0.331 50 Y C 0.086 175.976 175.900 -0.017 0.000 1.280 50 Y CA -1.204 56.884 58.100 -0.020 0.000 1.065 50 Y CB 0.452 38.898 38.460 -0.023 0.000 1.319 50 Y HN 0.572 nan 8.280 nan 0.000 0.453 51 S N 1.094 116.958 115.700 0.273 0.000 2.549 51 S HA 0.074 4.545 4.470 0.001 0.000 0.283 51 S C 0.426 175.155 174.600 0.215 0.000 1.320 51 S CA 0.213 58.522 58.200 0.182 0.000 1.058 51 S CB -0.077 63.221 63.200 0.164 0.000 0.882 51 S HN 0.859 nan 8.310 nan 0.000 0.498 52 D N 4.786 125.252 120.400 0.110 0.000 2.388 52 D HA -0.043 4.597 4.640 0.001 0.000 0.221 52 D C 1.214 177.546 176.300 0.054 0.000 1.133 52 D CA -0.223 53.802 54.000 0.042 0.000 0.831 52 D CB -0.266 40.529 40.800 -0.008 0.000 0.962 52 D HN 0.658 nan 8.370 nan 0.000 0.502 53 F N 1.793 121.750 119.950 0.012 0.000 2.046 53 F HA -0.093 4.434 4.527 0.001 0.000 0.297 53 F C 0.841 176.655 175.800 0.023 0.000 1.123 53 F CA 1.261 59.272 58.000 0.019 0.000 1.199 53 F CB 0.201 39.215 39.000 0.022 0.000 0.972 53 F HN -0.001 nan 8.300 nan 0.000 0.474 54 S N 0.787 115.988 115.700 -0.832 0.000 2.680 54 S HA 0.321 4.791 4.470 0.001 0.000 0.140 54 S C -2.201 172.159 174.600 -0.399 0.000 1.357 54 S CA -0.807 56.923 58.200 -0.784 0.000 1.201 54 S CB 0.544 62.961 63.200 -1.305 0.000 1.547 54 S HN 0.258 nan 8.310 nan 0.000 0.411 55 P HA 0.268 nan 4.420 nan 0.000 0.266 55 P C -0.434 176.686 177.300 -0.299 0.000 1.381 55 P CA -0.155 62.777 63.100 -0.281 0.000 0.940 55 P CB -0.219 31.336 31.700 -0.242 0.000 1.435 56 Y N 1.362 121.643 120.300 -0.032 0.000 2.354 56 Y HA 0.437 4.988 4.550 0.001 0.000 0.322 56 Y C 1.141 176.932 175.900 -0.182 0.000 1.253 56 Y CA -0.499 57.548 58.100 -0.088 0.000 1.272 56 Y CB 1.196 39.581 38.460 -0.124 0.000 1.255 56 Y HN -0.043 nan 8.280 nan 0.000 0.500 57 Q N 0.867 120.630 119.800 -0.062 0.000 2.482 57 Q HA 0.340 4.680 4.340 0.001 0.000 0.286 57 Q C -2.041 173.925 176.000 -0.056 0.000 1.007 57 Q CA -1.040 54.597 55.803 -0.276 0.000 0.801 57 Q CB 2.411 30.594 28.738 -0.924 0.000 1.455 57 Q HN 0.793 nan 8.270 nan 0.000 0.398 58 W N 2.720 123.870 121.300 -0.250 0.000 2.715 58 W HA 0.474 5.134 4.660 0.000 0.000 0.331 58 W C -0.742 175.714 176.519 -0.104 0.000 1.031 58 W CA -0.819 56.448 57.345 -0.129 0.000 1.237 58 W CB 1.430 30.858 29.460 -0.053 0.000 1.378 58 W HN 0.966 nan 8.180 nan 0.000 0.454 59 R N 3.779 123.871 120.500 -0.681 0.000 3.158 59 R HA -0.220 4.120 4.340 0.001 0.000 0.244 59 R C 1.065 177.216 176.300 -0.248 0.000 0.900 59 R CA 1.436 57.232 56.100 -0.507 0.000 0.618 59 R CB -1.504 28.450 30.300 -0.577 0.000 1.061 59 R HN 1.017 nan 8.270 nan 0.000 0.471 60 G N -0.929 107.731 108.800 -0.233 0.000 2.155 60 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 60 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 60 G C 0.161 175.008 174.900 -0.088 0.000 0.983 60 G CA 0.537 45.563 45.100 -0.124 0.000 0.676 60 G HN 0.347 nan 8.290 nan 0.000 0.528 61 L N -0.371 120.773 121.223 -0.132 0.000 2.334 61 L HA 0.596 4.936 4.340 0.001 0.000 0.273 61 L C 1.024 177.828 176.870 -0.111 0.000 1.013 61 L CA -1.292 53.516 54.840 -0.055 0.000 0.816 61 L CB 1.401 43.473 42.059 0.022 0.000 1.278 61 L HN 0.042 nan 8.230 nan 0.000 0.431 62 R N 2.139 122.624 120.500 -0.025 0.000 2.590 62 R HA 0.387 4.727 4.340 0.001 0.000 0.274 62 R C -0.667 175.630 176.300 -0.004 0.000 1.061 62 R CA -0.019 56.079 56.100 -0.002 0.000 1.081 62 R CB 0.626 30.989 30.300 0.106 0.000 0.984 62 R HN 0.436 nan 8.270 nan 0.000 0.448 63 M N 4.073 123.654 119.600 -0.032 0.000 2.190 63 M HA 0.195 4.676 4.480 0.001 0.000 0.312 63 M C 0.479 176.750 176.300 -0.048 0.000 0.990 63 M CA -0.320 54.929 55.300 -0.084 0.000 0.927 63 M CB 1.975 34.449 32.600 -0.211 0.000 1.571 63 M HN 0.575 nan 8.290 nan 0.000 0.427 64 L N 1.221 122.418 121.223 -0.043 0.000 2.529 64 L HA 0.147 4.487 4.340 0.001 0.000 0.223 64 L C 0.554 177.387 176.870 -0.061 0.000 1.113 64 L CA 0.416 55.238 54.840 -0.029 0.000 0.861 64 L CB -0.153 41.914 42.059 0.014 0.000 1.012 64 L HN 0.582 nan 8.230 nan 0.000 0.461 65 K N 1.909 122.218 120.400 -0.152 0.000 2.297 65 K HA 0.106 4.426 4.320 0.001 0.000 0.286 65 K C -0.366 176.053 176.600 -0.302 0.000 1.053 65 K CA -0.488 55.673 56.287 -0.210 0.000 0.940 65 K CB 0.822 33.118 32.500 -0.340 0.000 1.019 65 K HN 0.016 nan 8.250 nan 0.000 0.475 66 D N 3.185 123.429 120.400 -0.259 0.000 2.411 66 D HA 0.104 4.745 4.640 0.001 0.000 0.251 66 D C -1.965 174.016 176.300 -0.531 0.000 1.201 66 D CA -2.189 51.530 54.000 -0.469 0.000 0.996 66 D CB 0.304 40.960 40.800 -0.241 0.000 1.101 66 D HN 0.080 nan 8.370 nan 0.000 0.504 67 P HA -0.107 nan 4.420 nan 0.000 0.218 67 P C 0.621 177.774 177.300 -0.245 0.000 1.148 67 P CA 1.147 63.987 63.100 -0.434 0.000 0.822 67 P CB 0.168 31.633 31.700 -0.391 0.000 0.784 68 D N -1.363 118.921 120.400 -0.194 0.000 2.097 68 D HA -0.092 4.548 4.640 0.001 0.000 0.197 68 D C 1.853 178.098 176.300 -0.093 0.000 0.984 68 D CA 1.421 55.356 54.000 -0.107 0.000 0.826 68 D CB -0.874 39.883 40.800 -0.073 0.000 0.973 68 D HN 0.120 nan 8.370 nan 0.000 0.460 69 T N 1.540 116.028 114.554 -0.110 0.000 2.720 69 T HA -0.174 4.176 4.350 0.001 0.000 0.268 69 T C 2.012 176.704 174.700 -0.012 0.000 1.037 69 T CA 1.112 63.169 62.100 -0.073 0.000 1.144 69 T CB -0.174 68.671 68.868 -0.039 0.000 0.864 69 T HN 0.241 nan 8.240 nan 0.000 0.444 70 Q N 0.461 120.171 119.800 -0.150 0.000 2.096 70 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 70 Q C 2.728 178.825 176.000 0.162 0.000 0.982 70 Q CA 1.555 57.275 55.803 -0.138 0.000 0.850 70 Q CB -0.326 28.163 28.738 -0.416 0.000 0.901 70 Q HN 0.575 nan 8.270 nan 0.000 0.422 71 A N 0.270 123.116 122.820 0.042 0.000 1.898 71 A HA -0.120 4.200 4.320 0.001 0.000 0.216 71 A C 2.340 179.988 177.584 0.106 0.000 1.181 71 A CA 1.192 53.275 52.037 0.076 0.000 0.620 71 A CB -0.631 18.376 19.000 0.011 0.000 0.819 71 A HN 0.208 nan 8.150 nan 0.000 0.442 72 V N -1.459 118.463 119.914 0.013 0.000 2.287 72 V HA -0.313 3.807 4.120 0.001 0.000 0.248 72 V C 2.343 178.310 176.094 -0.212 0.000 1.053 72 V CA 2.108 64.340 62.300 -0.113 0.000 1.027 72 V CB -1.030 30.657 31.823 -0.226 0.000 0.646 72 V HN 0.690 nan 8.190 nan 0.000 0.447 73 Y N -0.422 119.879 120.300 0.002 0.000 2.242 73 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 73 Y C 2.665 178.567 175.900 0.002 0.000 1.137 73 Y CA 1.992 60.110 58.100 0.029 0.000 1.181 73 Y CB -0.416 38.231 38.460 0.312 0.000 0.989 73 Y HN 0.410 nan 8.280 nan 0.000 0.527 74 H N 0.262 119.425 119.070 0.155 0.000 2.289 74 H HA -0.203 4.353 4.556 0.000 0.000 0.296 74 H C 1.647 177.010 175.328 0.059 0.000 1.091 74 H CA 2.484 58.564 56.048 0.052 0.000 1.274 74 H CB -0.363 29.423 29.762 0.041 0.000 1.364 74 H HN 0.209 nan 8.280 nan 0.000 0.490 75 D N -0.052 120.342 120.400 -0.011 0.000 2.087 75 D HA -0.203 4.437 4.640 0.001 0.000 0.192 75 D C 2.463 178.735 176.300 -0.046 0.000 0.993 75 D CA 1.580 55.590 54.000 0.017 0.000 0.828 75 D CB -0.481 40.438 40.800 0.199 0.000 0.968 75 D HN 0.481 nan 8.370 nan 0.000 0.448 76 M N -0.273 119.098 119.600 -0.382 0.000 2.106 76 M HA -0.214 4.266 4.480 0.001 0.000 0.259 76 M C 1.523 177.721 176.300 -0.170 0.000 1.068 76 M CA 1.368 56.375 55.300 -0.488 0.000 1.100 76 M CB 0.009 32.076 32.600 -0.889 0.000 1.351 76 M HN 0.029 nan 8.290 nan 0.000 0.404 77 L N -0.574 120.582 121.223 -0.112 0.000 2.156 77 L HA -0.159 4.182 4.340 0.001 0.000 0.208 77 L C 2.152 179.009 176.870 -0.021 0.000 1.095 77 L CA 1.568 56.373 54.840 -0.058 0.000 0.770 77 L CB -0.987 41.047 42.059 -0.041 0.000 0.914 77 L HN 0.578 nan 8.230 nan 0.000 0.439 78 W N 0.597 121.748 121.300 -0.249 0.000 2.358 78 W HA -0.213 4.447 4.660 0.000 0.000 0.303 78 W C 2.229 178.697 176.519 -0.085 0.000 1.208 78 W CA 1.865 59.087 57.345 -0.205 0.000 1.274 78 W CB 0.203 29.483 29.460 -0.301 0.000 1.138 78 W HN 0.349 nan 8.180 nan 0.000 0.515 79 E N 0.276 120.473 120.200 -0.005 0.000 2.033 79 E HA -0.208 4.142 4.350 0.001 0.000 0.189 79 E C 2.442 179.009 176.600 -0.054 0.000 0.979 79 E CA 0.873 57.257 56.400 -0.026 0.000 0.802 79 E CB -0.629 29.160 29.700 0.147 0.000 0.763 79 E HN 0.148 nan 8.360 nan 0.000 0.449 80 L N 0.749 121.973 121.223 0.002 0.000 2.072 80 L HA -0.018 4.322 4.340 0.001 0.000 0.205 80 L C 0.437 177.293 176.870 -0.024 0.000 1.079 80 L CA 1.223 56.085 54.840 0.036 0.000 0.752 80 L CB -0.238 41.872 42.059 0.083 0.000 0.906 80 L HN 0.279 nan 8.230 nan 0.000 0.436 81 R N -0.371 120.085 120.500 -0.073 0.000 3.209 81 R HA -0.108 4.232 4.340 0.001 0.000 0.252 81 R C -2.246 174.026 176.300 -0.048 0.000 0.958 81 R CA 0.060 56.105 56.100 -0.092 0.000 0.651 81 R CB -1.945 28.272 30.300 -0.139 0.000 1.142 81 R HN 0.363 nan 8.270 nan 0.000 0.441 82 P HA 0.024 nan 4.420 nan 0.000 0.271 82 P C 0.064 177.343 177.300 -0.035 0.000 1.220 82 P CA -0.032 63.059 63.100 -0.016 0.000 0.768 82 P CB 0.931 32.609 31.700 -0.036 0.000 0.848 83 R N 1.230 121.718 120.500 -0.020 0.000 2.189 83 R HA 0.091 4.431 4.340 0.001 0.000 0.218 83 R C 0.340 176.604 176.300 -0.061 0.000 1.074 83 R CA 1.222 57.298 56.100 -0.040 0.000 0.991 83 R CB 0.007 30.284 30.300 -0.038 0.000 0.883 83 R HN 0.516 nan 8.270 nan 0.000 0.457 84 T N -0.338 114.180 114.554 -0.061 0.000 2.952 84 T HA 0.523 4.873 4.350 0.001 0.000 0.305 84 T C -0.753 173.880 174.700 -0.110 0.000 1.064 84 T CA -0.572 61.480 62.100 -0.080 0.000 1.008 84 T CB 2.115 70.941 68.868 -0.070 0.000 1.078 84 T HN -0.093 nan 8.240 nan 0.000 0.459 85 I N 2.306 122.764 120.570 -0.186 0.000 2.466 85 I HA 0.485 4.655 4.170 0.001 0.000 0.289 85 I C -0.797 175.138 176.117 -0.304 0.000 1.026 85 I CA -1.147 59.961 61.300 -0.321 0.000 1.078 85 I CB 2.152 39.789 38.000 -0.605 0.000 1.249 85 I HN 0.288 nan 8.210 nan 0.000 0.429 86 V N 5.401 125.116 119.914 -0.331 0.000 2.304 86 V HA 0.275 4.396 4.120 0.001 0.000 0.278 86 V C 0.164 175.921 176.094 -0.562 0.000 1.018 86 V CA -0.708 61.353 62.300 -0.399 0.000 0.814 86 V CB 1.110 32.694 31.823 -0.398 0.000 1.021 86 V HN 0.607 nan 8.190 nan 0.000 0.440 87 E N 3.743 123.715 120.200 -0.381 0.000 2.316 87 E HA 0.326 4.676 4.350 0.001 0.000 0.275 87 E C -0.750 175.678 176.600 -0.286 0.000 1.029 87 E CA -0.145 56.074 56.400 -0.301 0.000 0.871 87 E CB 2.101 31.729 29.700 -0.121 0.000 1.022 87 E HN 0.508 nan 8.360 nan 0.000 0.418 88 L N 2.303 123.353 121.223 -0.288 0.000 2.280 88 L HA 0.424 4.765 4.340 0.001 0.000 0.287 88 L C 0.056 176.886 176.870 -0.068 0.000 1.023 88 L CA -0.082 54.673 54.840 -0.141 0.000 0.819 88 L CB 1.016 43.016 42.059 -0.098 0.000 1.212 88 L HN 0.713 nan 8.230 nan 0.000 0.420 89 G N 3.290 112.085 108.800 -0.007 0.000 3.295 89 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 89 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 89 G C -0.227 174.699 174.900 0.044 0.000 0.958 89 G CA -0.330 44.785 45.100 0.024 0.000 0.787 89 G HN 0.480 nan 8.290 nan 0.000 0.523 90 V N 3.766 123.733 119.914 0.089 0.000 2.854 90 V HA 0.304 4.425 4.120 0.001 0.000 0.236 90 V C 1.452 177.662 176.094 0.193 0.000 1.157 90 V CA 2.078 64.440 62.300 0.103 0.000 1.187 90 V CB -0.990 30.877 31.823 0.074 0.000 0.949 90 V HN 1.783 nan 8.190 nan 0.000 0.488 91 Y N 2.226 122.553 120.300 0.045 0.000 2.865 91 Y HA -0.463 4.087 4.550 0.000 0.000 0.468 91 Y C 1.656 177.588 175.900 0.054 0.000 1.177 91 Y CA 2.015 60.150 58.100 0.058 0.000 2.596 91 Y CB -1.559 36.942 38.460 0.068 0.000 1.207 91 Y HN 0.515 nan 8.280 nan 0.000 0.627 92 N N 2.289 120.816 118.700 -0.289 0.000 2.398 92 N HA 0.168 4.908 4.740 0.001 0.000 0.188 92 N C 1.479 176.946 175.510 -0.071 0.000 1.122 92 N CA 1.491 54.365 53.050 -0.293 0.000 0.866 92 N CB 0.207 38.491 38.487 -0.338 0.000 0.970 92 N HN 1.535 nan 8.380 nan 0.000 0.462 93 G N -0.427 108.380 108.800 0.011 0.000 2.184 93 G HA2 -0.313 3.648 3.960 0.001 0.000 0.264 93 G HA3 -0.313 3.648 3.960 0.001 0.000 0.264 93 G C 1.038 175.977 174.900 0.066 0.000 0.975 93 G CA 0.588 45.714 45.100 0.044 0.000 0.642 93 G HN 0.640 nan 8.290 nan 0.000 0.536 94 G N 0.476 109.312 108.800 0.059 0.000 2.476 94 G HA2 -0.092 3.868 3.960 0.001 0.000 0.218 94 G HA3 -0.092 3.868 3.960 0.001 0.000 0.218 94 G C 1.960 176.899 174.900 0.064 0.000 1.164 94 G CA 2.102 47.245 45.100 0.072 0.000 0.768 94 G HN 0.825 nan 8.290 nan 0.000 0.560 95 S N 0.364 116.082 115.700 0.030 0.000 2.356 95 S HA -0.092 4.378 4.470 0.001 0.000 0.223 95 S C 2.293 176.992 174.600 0.166 0.000 1.032 95 S CA 1.009 59.220 58.200 0.019 0.000 1.005 95 S CB -0.291 62.941 63.200 0.053 0.000 0.867 95 S HN 0.151 nan 8.310 nan 0.000 0.449 96 L N 1.739 123.067 121.223 0.174 0.000 2.013 96 L HA -0.137 4.204 4.340 0.001 0.000 0.212 96 L C 2.670 179.626 176.870 0.143 0.000 1.073 96 L CA 1.946 56.887 54.840 0.169 0.000 0.753 96 L CB -1.656 40.462 42.059 0.098 0.000 0.890 96 L HN 0.324 nan 8.230 nan 0.000 0.432 97 A N -1.873 121.032 122.820 0.141 0.000 1.902 97 A HA -0.277 4.043 4.320 0.001 0.000 0.217 97 A C 2.192 179.864 177.584 0.147 0.000 1.181 97 A CA 1.600 53.744 52.037 0.177 0.000 0.623 97 A CB -1.227 17.923 19.000 0.251 0.000 0.818 97 A HN 0.596 nan 8.150 nan 0.000 0.443 98 W N -0.410 120.746 121.300 -0.240 0.000 2.358 98 W HA -0.127 4.533 4.660 0.001 0.000 0.303 98 W C 1.790 177.997 176.519 -0.520 0.000 1.208 98 W CA 1.695 58.588 57.345 -0.754 0.000 1.274 98 W CB -0.505 28.388 29.460 -0.944 0.000 1.138 98 W HN 0.303 nan 8.180 nan 0.000 0.515 99 F N 0.209 119.945 119.950 -0.356 0.000 2.163 99 F HA -0.139 4.388 4.527 0.000 0.000 0.297 99 F C 2.819 178.398 175.800 -0.368 0.000 1.094 99 F CA 1.557 59.262 58.000 -0.492 0.000 1.290 99 F CB -0.619 38.218 39.000 -0.273 0.000 1.017 99 F HN -0.292 nan 8.300 nan 0.000 0.483 100 R N 0.943 121.438 120.500 -0.007 0.000 2.096 100 R HA -0.167 4.173 4.340 0.001 0.000 0.235 100 R C 1.362 177.635 176.300 -0.046 0.000 1.127 100 R CA 1.942 58.034 56.100 -0.014 0.000 0.968 100 R CB -0.732 29.587 30.300 0.031 0.000 0.861 100 R HN 0.230 nan 8.270 nan 0.000 0.440 101 D N 0.361 120.715 120.400 -0.078 0.000 2.103 101 D HA -0.118 4.523 4.640 0.001 0.000 0.199 101 D C 1.895 178.113 176.300 -0.138 0.000 0.978 101 D CA 0.634 54.625 54.000 -0.016 0.000 0.829 101 D CB -0.220 40.705 40.800 0.208 0.000 0.981 101 D HN 0.109 nan 8.370 nan 0.000 0.464 102 L N 0.957 121.934 121.223 -0.410 0.000 2.056 102 L HA -0.134 4.206 4.340 0.001 0.000 0.207 102 L C 2.485 179.249 176.870 -0.177 0.000 1.078 102 L CA 1.672 56.268 54.840 -0.407 0.000 0.749 102 L CB -1.001 40.560 42.059 -0.831 0.000 0.901 102 L HN 0.142 nan 8.230 nan 0.000 0.433 103 T N -3.188 111.272 114.554 -0.156 0.000 2.759 103 T HA -0.273 4.077 4.350 0.001 0.000 0.269 103 T C 1.996 176.682 174.700 -0.024 0.000 1.042 103 T CA 1.517 63.576 62.100 -0.067 0.000 1.140 103 T CB -0.398 68.431 68.868 -0.064 0.000 0.864 103 T HN 0.274 nan 8.240 nan 0.000 0.455 104 K N 0.990 121.377 120.400 -0.023 0.000 2.001 104 K HA 0.008 4.329 4.320 0.001 0.000 0.208 104 K C 2.370 178.988 176.600 0.029 0.000 1.048 104 K CA 1.340 57.632 56.287 0.008 0.000 0.932 104 K CB -0.409 32.101 32.500 0.017 0.000 0.715 104 K HN 0.405 nan 8.250 nan 0.000 0.437 105 I N 1.038 121.629 120.570 0.036 0.000 2.315 105 I HA -0.291 3.879 4.170 0.001 0.000 0.251 105 I C 2.230 178.399 176.117 0.087 0.000 1.125 105 I CA 1.320 62.655 61.300 0.058 0.000 1.392 105 I CB -0.086 37.950 38.000 0.060 0.000 1.065 105 I HN 0.231 nan 8.210 nan 0.000 0.424 106 M N -0.129 119.530 119.600 0.098 0.000 2.561 106 M HA 0.161 4.641 4.480 0.001 0.000 0.238 106 M C 1.346 177.721 176.300 0.125 0.000 1.131 106 M CA 0.558 55.969 55.300 0.185 0.000 1.046 106 M CB 0.157 32.882 32.600 0.210 0.000 1.532 106 M HN 0.441 nan 8.290 nan 0.000 0.497 107 G N 2.145 110.986 108.800 0.068 0.000 2.179 107 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 107 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 107 G C -0.042 174.859 174.900 0.001 0.000 1.010 107 G CA 0.010 45.131 45.100 0.034 0.000 0.736 107 G HN 0.506 nan 8.290 nan 0.000 0.513 108 I N 0.497 121.064 120.570 -0.006 0.000 2.336 108 I HA 0.255 4.425 4.170 0.001 0.000 0.292 108 I C 0.015 176.117 176.117 -0.025 0.000 0.991 108 I CA -0.787 60.495 61.300 -0.030 0.000 1.227 108 I CB 1.494 39.469 38.000 -0.042 0.000 1.366 108 I HN 0.008 nan 8.210 nan 0.000 0.466 109 D N 6.565 126.949 120.400 -0.027 0.000 2.470 109 D HA 0.097 4.738 4.640 0.001 0.000 0.226 109 D C -1.056 175.226 176.300 -0.030 0.000 1.196 109 D CA 0.005 53.992 54.000 -0.022 0.000 0.979 109 D CB 0.320 41.108 40.800 -0.019 0.000 1.059 109 D HN 0.413 nan 8.370 nan 0.000 0.515 110 C N 4.556 123.836 119.300 -0.033 0.000 2.345 110 C HA 0.422 4.882 4.460 0.001 0.000 0.323 110 C C -0.474 174.489 174.990 -0.044 0.000 1.276 110 C CA -0.719 58.271 59.018 -0.047 0.000 1.543 110 C CB 0.891 28.594 27.740 -0.061 0.000 2.211 110 C HN 0.467 nan 8.230 nan 0.000 0.493 111 Q N 3.350 123.120 119.800 -0.050 0.000 2.267 111 Q HA 0.461 4.801 4.340 0.001 0.000 0.255 111 Q C -0.675 175.283 176.000 -0.070 0.000 0.923 111 Q CA -0.052 55.725 55.803 -0.044 0.000 0.925 111 Q CB 1.780 30.497 28.738 -0.036 0.000 1.195 111 Q HN 0.637 nan 8.270 nan 0.000 0.417 112 V N 5.228 125.109 119.914 -0.056 0.000 2.350 112 V HA 0.431 4.551 4.120 0.001 0.000 0.285 112 V C -0.207 175.852 176.094 -0.058 0.000 1.014 112 V CA -0.522 61.731 62.300 -0.078 0.000 0.831 112 V CB 1.221 33.023 31.823 -0.035 0.000 1.000 112 V HN 0.582 nan 8.190 nan 0.000 0.433 113 I N 3.984 124.495 120.570 -0.098 0.000 2.404 113 I HA 0.679 4.849 4.170 0.001 0.000 0.293 113 I C 0.790 176.839 176.117 -0.113 0.000 0.992 113 I CA -0.078 61.163 61.300 -0.099 0.000 1.149 113 I CB 1.894 39.802 38.000 -0.153 0.000 1.315 113 I HN 0.647 nan 8.210 nan 0.000 0.446 114 G N 6.884 115.650 108.800 -0.057 0.000 2.372 114 G HA2 0.779 4.739 3.960 0.001 0.000 0.323 114 G HA3 0.779 4.739 3.960 0.001 0.000 0.323 114 G C -0.755 174.126 174.900 -0.031 0.000 1.152 114 G CA -0.408 44.668 45.100 -0.041 0.000 0.906 114 G HN 0.480 nan 8.290 nan 0.000 0.460 115 I N 1.878 122.422 120.570 -0.042 0.000 2.465 115 I HA 0.460 4.630 4.170 0.001 0.000 0.291 115 I C -1.209 174.911 176.117 0.005 0.000 1.014 115 I CA -0.697 60.588 61.300 -0.025 0.000 1.093 115 I CB 2.464 40.436 38.000 -0.047 0.000 1.267 115 I HN 0.286 nan 8.210 nan 0.000 0.431 116 D N 4.212 124.621 120.400 0.015 0.000 2.717 116 D HA 0.146 4.787 4.640 0.001 0.000 0.223 116 D C 0.305 176.619 176.300 0.024 0.000 1.240 116 D CA -0.528 53.492 54.000 0.033 0.000 0.801 116 D CB 2.471 43.303 40.800 0.053 0.000 1.556 116 D HN 0.574 nan 8.370 nan 0.000 0.462 117 R N 1.554 122.073 120.500 0.032 0.000 2.189 117 R HA -0.056 4.284 4.340 0.001 0.000 0.218 117 R C -0.446 175.872 176.300 0.031 0.000 1.074 117 R CA 0.914 57.029 56.100 0.024 0.000 0.991 117 R CB 0.191 30.510 30.300 0.032 0.000 0.883 117 R HN 0.231 nan 8.270 nan 0.000 0.457 118 D N 0.477 120.906 120.400 0.047 0.000 2.358 118 D HA 0.190 4.830 4.640 0.001 0.000 0.253 118 D C 0.145 176.479 176.300 0.058 0.000 1.288 118 D CA -0.416 53.616 54.000 0.053 0.000 0.950 118 D CB 0.973 41.815 40.800 0.068 0.000 1.197 118 D HN 0.110 nan 8.370 nan 0.000 0.550 119 L N 2.200 123.447 121.223 0.040 0.000 2.611 119 L HA 0.106 4.447 4.340 0.001 0.000 0.229 119 L C 2.063 178.947 176.870 0.022 0.000 1.137 119 L CA -0.041 54.819 54.840 0.033 0.000 0.901 119 L CB 0.036 42.110 42.059 0.026 0.000 1.098 119 L HN 0.291 nan 8.230 nan 0.000 0.456 120 S N 1.181 116.898 115.700 0.027 0.000 2.399 120 S HA -0.149 4.321 4.470 0.001 0.000 0.231 120 S C 1.825 176.428 174.600 0.005 0.000 1.022 120 S CA 1.151 59.363 58.200 0.020 0.000 0.983 120 S CB 0.013 63.231 63.200 0.031 0.000 0.803 120 S HN 0.485 nan 8.310 nan 0.000 0.480 121 R N 0.088 120.587 120.500 -0.002 0.000 2.388 121 R HA 0.330 4.671 4.340 0.001 0.000 0.247 121 R C 0.348 176.573 176.300 -0.125 0.000 0.931 121 R CA -0.108 55.953 56.100 -0.064 0.000 1.082 121 R CB -0.768 29.482 30.300 -0.084 0.000 1.135 121 R HN 0.304 nan 8.270 nan 0.000 0.525 122 C N 1.825 121.088 119.300 -0.062 0.000 2.576 122 C HA 0.136 4.596 4.460 0.001 0.000 0.401 122 C C 1.002 175.962 174.990 -0.051 0.000 1.314 122 C CA -0.306 58.679 59.018 -0.055 0.000 1.855 122 C CB 0.213 27.945 27.740 -0.012 0.000 2.537 122 C HN 0.527 nan 8.230 nan 0.000 0.578 123 Q N 4.222 123.987 119.800 -0.059 0.000 2.282 123 Q HA 0.276 4.617 4.340 0.001 0.000 0.206 123 Q C 0.211 176.202 176.000 -0.016 0.000 0.878 123 Q CA 0.215 55.992 55.803 -0.044 0.000 0.944 123 Q CB 0.171 28.871 28.738 -0.063 0.000 1.100 123 Q HN 0.801 nan 8.270 nan 0.000 0.509 124 I N 3.805 124.375 120.570 -0.000 0.000 2.598 124 I HA 0.022 4.192 4.170 0.001 0.000 0.284 124 I C -1.843 174.281 176.117 0.011 0.000 1.140 124 I CA -1.458 59.852 61.300 0.018 0.000 1.420 124 I CB 0.293 38.314 38.000 0.034 0.000 1.387 124 I HN -0.124 nan 8.210 nan 0.000 0.553 125 P HA 0.077 nan 4.420 nan 0.000 0.272 125 P C 0.264 177.570 177.300 0.011 0.000 1.223 125 P CA -0.299 62.805 63.100 0.007 0.000 0.784 125 P CB 0.820 32.522 31.700 0.004 0.000 0.923 126 A N 1.659 124.484 122.820 0.008 0.000 1.969 126 A HA -0.152 4.168 4.320 0.001 0.000 0.218 126 A C 2.205 179.796 177.584 0.012 0.000 1.169 126 A CA 1.916 53.959 52.037 0.010 0.000 0.635 126 A CB -1.533 17.471 19.000 0.007 0.000 0.810 126 A HN 0.615 nan 8.150 nan 0.000 0.445 127 S N -0.356 115.350 115.700 0.010 0.000 2.419 127 S HA -0.177 4.293 4.470 0.001 0.000 0.233 127 S C 0.910 175.518 174.600 0.015 0.000 1.016 127 S CA 1.567 59.773 58.200 0.010 0.000 0.974 127 S CB -0.320 62.884 63.200 0.006 0.000 0.786 127 S HN 0.441 nan 8.310 nan 0.000 0.492 128 D N -0.120 120.292 120.400 0.019 0.000 3.163 128 D HA 0.392 5.032 4.640 0.001 0.000 0.284 128 D C -0.088 176.234 176.300 0.038 0.000 1.368 128 D CA -0.157 53.860 54.000 0.028 0.000 0.895 128 D CB 0.194 41.011 40.800 0.029 0.000 1.061 128 D HN 0.342 nan 8.370 nan 0.000 0.496 129 M N 0.231 119.850 119.600 0.032 0.000 2.625 129 M HA 0.251 4.731 4.480 0.001 0.000 0.396 129 M C -0.203 176.116 176.300 0.031 0.000 1.174 129 M CA -0.297 55.023 55.300 0.034 0.000 0.898 129 M CB 0.479 33.096 32.600 0.028 0.000 1.450 129 M HN -0.062 nan 8.290 nan 0.000 0.522 130 E N 0.958 121.175 120.200 0.029 0.000 2.413 130 E HA -0.008 4.342 4.350 0.001 0.000 0.263 130 E C 0.016 176.631 176.600 0.025 0.000 1.015 130 E CA 0.283 56.697 56.400 0.025 0.000 0.916 130 E CB 0.376 30.090 29.700 0.022 0.000 0.947 130 E HN 0.442 nan 8.360 nan 0.000 0.440 131 N N 1.743 120.455 118.700 0.020 0.000 2.713 131 N HA -0.239 4.501 4.740 0.001 0.000 0.251 131 N C -0.847 174.672 175.510 0.015 0.000 1.117 131 N CA 1.090 54.148 53.050 0.013 0.000 0.770 131 N CB -1.050 37.440 38.487 0.005 0.000 1.137 131 N HN 0.435 nan 8.380 nan 0.000 0.566 132 I N 1.007 121.593 120.570 0.027 0.000 2.411 132 I HA 0.187 4.357 4.170 0.001 0.000 0.284 132 I C 0.368 176.513 176.117 0.046 0.000 1.012 132 I CA -0.438 60.881 61.300 0.032 0.000 1.119 132 I CB 1.843 39.868 38.000 0.041 0.000 1.261 132 I HN -0.033 nan 8.210 nan 0.000 0.448 133 T N 5.006 119.596 114.554 0.059 0.000 2.855 133 T HA 0.775 5.125 4.350 0.001 0.000 0.281 133 T C -0.558 174.233 174.700 0.151 0.000 1.007 133 T CA -0.792 61.376 62.100 0.113 0.000 1.009 133 T CB 1.516 70.487 68.868 0.173 0.000 0.983 133 T HN 0.294 nan 8.240 nan 0.000 0.455 134 L N 3.035 124.366 121.223 0.181 0.000 2.329 134 L HA 0.555 4.895 4.340 0.001 0.000 0.279 134 L C 0.027 177.074 176.870 0.296 0.000 1.014 134 L CA -1.017 53.932 54.840 0.182 0.000 0.814 134 L CB 1.497 43.606 42.059 0.084 0.000 1.257 134 L HN 0.719 nan 8.230 nan 0.000 0.424 135 H N 2.231 121.291 119.070 -0.017 0.000 2.609 135 H HA 0.291 4.847 4.556 0.000 0.000 0.344 135 H C -0.979 174.320 175.328 -0.049 0.000 1.040 135 H CA -0.878 55.150 56.048 -0.032 0.000 1.216 135 H CB 2.432 32.171 29.762 -0.039 0.000 1.529 135 H HN 0.545 nan 8.280 nan 0.000 0.519 136 Q N 1.630 121.453 119.800 0.038 0.000 2.327 136 Q HA 0.458 4.798 4.340 0.001 0.000 0.254 136 Q C 0.129 176.113 176.000 -0.027 0.000 0.952 136 Q CA -0.283 55.522 55.803 0.002 0.000 0.884 136 Q CB 1.879 30.608 28.738 -0.014 0.000 1.224 136 Q HN 0.938 nan 8.270 nan 0.000 0.422 137 G N 1.817 110.591 108.800 -0.043 0.000 2.358 137 G HA2 0.028 3.988 3.960 0.001 0.000 0.301 137 G HA3 0.028 3.988 3.960 0.001 0.000 0.301 137 G C -1.893 172.957 174.900 -0.083 0.000 1.539 137 G CA -0.792 44.256 45.100 -0.086 0.000 0.893 137 G HN 0.498 nan 8.290 nan 0.000 0.636 138 D N -0.684 119.672 120.400 -0.074 0.000 2.181 138 D HA 0.406 5.047 4.640 0.001 0.000 0.248 138 D C 0.974 177.273 176.300 -0.002 0.000 1.020 138 D CA -0.402 53.588 54.000 -0.017 0.000 0.891 138 D CB 2.096 42.902 40.800 0.009 0.000 1.187 138 D HN 0.293 nan 8.370 nan 0.000 0.443 139 C N 0.839 120.201 119.300 0.103 0.000 2.481 139 C HA -0.030 4.430 4.460 0.001 0.000 0.275 139 C C 2.604 177.710 174.990 0.194 0.000 1.419 139 C CA 0.095 59.259 59.018 0.244 0.000 1.773 139 C CB -0.724 27.183 27.740 0.279 0.000 1.862 139 C HN 0.597 nan 8.230 nan 0.000 0.530 140 S N 0.552 116.325 115.700 0.120 0.000 2.402 140 S HA -0.169 4.302 4.470 0.001 0.000 0.233 140 S C 0.428 175.078 174.600 0.082 0.000 1.030 140 S CA 1.475 59.731 58.200 0.093 0.000 1.003 140 S CB -0.292 62.947 63.200 0.065 0.000 0.813 140 S HN 0.870 nan 8.310 nan 0.000 0.477 141 D N -1.029 119.411 120.400 0.067 0.000 2.362 141 D HA 0.438 5.079 4.640 0.001 0.000 0.247 141 D C 0.243 176.565 176.300 0.036 0.000 1.050 141 D CA -0.559 53.464 54.000 0.039 0.000 0.839 141 D CB 1.013 41.816 40.800 0.004 0.000 1.283 141 D HN -0.175 nan 8.370 nan 0.000 0.477 142 L N 2.470 123.713 121.223 0.033 0.000 2.529 142 L HA 0.130 4.470 4.340 0.001 0.000 0.223 142 L C 2.399 179.218 176.870 -0.085 0.000 1.113 142 L CA 0.704 55.554 54.840 0.016 0.000 0.861 142 L CB -0.473 41.552 42.059 -0.058 0.000 1.012 142 L HN 0.719 nan 8.230 nan 0.000 0.461 143 T N -5.007 109.516 114.554 -0.052 0.000 2.962 143 T HA -0.162 4.189 4.350 0.001 0.000 0.270 143 T C 1.838 176.491 174.700 -0.077 0.000 1.088 143 T CA 1.502 63.587 62.100 -0.025 0.000 1.127 143 T CB -0.702 68.169 68.868 0.005 0.000 0.883 143 T HN 0.236 nan 8.240 nan 0.000 0.493 144 T N 2.058 116.484 114.554 -0.214 0.000 2.597 144 T HA -0.123 4.228 4.350 0.001 0.000 0.267 144 T C 1.328 175.798 174.700 -0.384 0.000 1.053 144 T CA 1.950 63.820 62.100 -0.383 0.000 1.165 144 T CB -0.690 67.735 68.868 -0.738 0.000 0.863 144 T HN 0.581 nan 8.240 nan 0.000 0.427 145 F N 1.109 120.924 119.950 -0.224 0.000 2.512 145 F HA 0.188 4.716 4.527 0.000 0.000 0.296 145 F C 2.413 178.112 175.800 -0.168 0.000 1.110 145 F CA 0.237 58.038 58.000 -0.333 0.000 1.446 145 F CB -0.453 37.976 39.000 -0.951 0.000 1.092 145 F HN 0.167 nan 8.300 nan 0.000 0.554 146 E N -0.741 119.480 120.200 0.034 0.000 2.265 146 E HA -0.206 4.144 4.350 0.001 0.000 0.196 146 E C 1.641 178.436 176.600 0.326 0.000 0.996 146 E CA 0.774 57.368 56.400 0.324 0.000 0.832 146 E CB -0.219 29.628 29.700 0.244 0.000 0.756 146 E HN 0.476 nan 8.360 nan 0.000 0.491 147 H N 0.142 119.313 119.070 0.168 0.000 2.539 147 H HA 0.041 4.597 4.556 0.001 0.000 0.269 147 H C 0.436 175.878 175.328 0.191 0.000 0.980 147 H CA -0.208 55.937 56.048 0.162 0.000 1.152 147 H CB 0.278 30.113 29.762 0.121 0.000 1.407 147 H HN 0.070 nan 8.280 nan 0.000 0.564 148 L N 2.805 124.179 121.223 0.252 0.000 2.825 148 L HA -0.094 4.247 4.340 0.001 0.000 0.278 148 L C 0.445 177.388 176.870 0.121 0.000 1.125 148 L CA 0.672 55.636 54.840 0.207 0.000 1.023 148 L CB -0.324 41.943 42.059 0.347 0.000 1.377 148 L HN 0.127 nan 8.230 nan 0.000 0.471 149 R N 3.930 124.454 120.500 0.039 0.000 4.164 149 R HA 0.068 4.408 4.340 0.001 0.000 0.195 149 R C 0.032 176.329 176.300 -0.005 0.000 1.712 149 R CA -0.183 55.895 56.100 -0.036 0.000 1.457 149 R CB -0.646 29.620 30.300 -0.056 0.000 1.387 149 R HN 0.589 nan 8.270 nan 0.000 0.785 150 E N 1.658 121.871 120.200 0.023 0.000 1.651 150 E HA -0.254 4.096 4.350 0.001 0.000 0.209 150 E C -0.285 176.286 176.600 -0.048 0.000 1.313 150 E CA 0.779 57.187 56.400 0.012 0.000 0.660 150 E CB -0.162 29.552 29.700 0.023 0.000 0.983 150 E HN 0.426 nan 8.360 nan 0.000 0.283 151 M N 0.757 120.313 119.600 -0.075 0.000 2.207 151 M HA 0.275 4.756 4.480 0.001 0.000 0.311 151 M C 1.023 177.136 176.300 -0.312 0.000 1.127 151 M CA 0.042 55.264 55.300 -0.130 0.000 1.181 151 M CB 0.116 32.664 32.600 -0.087 0.000 1.409 151 M HN 0.394 nan 8.290 nan 0.000 0.461 152 A N 1.353 124.026 122.820 -0.244 0.000 2.346 152 A HA 0.383 4.703 4.320 0.001 0.000 0.252 152 A C -0.481 176.871 177.584 -0.386 0.000 1.089 152 A CA -0.107 51.772 52.037 -0.264 0.000 0.797 152 A CB 0.027 18.965 19.000 -0.104 0.000 1.047 152 A HN 0.871 nan 8.150 nan 0.000 0.494 153 H N 0.067 119.141 119.070 0.007 0.000 2.710 153 H HA 0.527 5.083 4.556 0.000 0.000 0.361 153 H C -2.203 173.127 175.328 0.004 0.000 1.175 153 H CA -1.553 54.502 56.048 0.011 0.000 1.206 153 H CB 1.172 30.941 29.762 0.010 0.000 1.750 153 H HN 0.516 nan 8.280 nan 0.000 0.553 154 P HA 0.075 nan 4.420 nan 0.000 0.273 154 P C -1.018 176.393 177.300 0.186 0.000 1.250 154 P CA -0.277 62.941 63.100 0.198 0.000 0.793 154 P CB 1.142 32.920 31.700 0.131 0.000 1.011 155 L N 0.289 121.657 121.223 0.242 0.000 2.431 155 L HA 0.553 4.893 4.340 0.001 0.000 0.266 155 L C -1.111 175.880 176.870 0.202 0.000 0.978 155 L CA -0.804 54.154 54.840 0.196 0.000 0.822 155 L CB 1.464 43.694 42.059 0.285 0.000 1.310 155 L HN 0.166 nan 8.230 nan 0.000 0.409 156 I N 4.432 125.069 120.570 0.112 0.000 2.362 156 I HA 0.336 4.506 4.170 0.001 0.000 0.289 156 I C -1.099 175.055 176.117 0.061 0.000 0.994 156 I CA -0.249 61.121 61.300 0.118 0.000 1.158 156 I CB 1.574 39.563 38.000 -0.018 0.000 1.315 156 I HN 0.449 nan 8.210 nan 0.000 0.451 157 F N 7.751 127.680 119.950 -0.035 0.000 2.444 157 F HA 0.664 5.192 4.527 0.000 0.000 0.342 157 F C -0.586 175.010 175.800 -0.340 0.000 1.121 157 F CA -0.506 57.391 58.000 -0.171 0.000 0.997 157 F CB 0.927 39.848 39.000 -0.131 0.000 1.130 157 F HN 0.200 nan 8.300 nan 0.000 0.454 158 I N 4.724 125.004 120.570 -0.484 0.000 2.466 158 I HA 0.218 4.388 4.170 0.001 0.000 0.289 158 I C -1.308 174.595 176.117 -0.357 0.000 1.026 158 I CA -0.786 60.330 61.300 -0.307 0.000 1.078 158 I CB 1.999 39.899 38.000 -0.167 0.000 1.249 158 I HN 0.471 nan 8.210 nan 0.000 0.429 159 D N 4.778 125.038 120.400 -0.234 0.000 2.317 159 D HA 0.270 4.911 4.640 0.001 0.000 0.234 159 D C 0.199 176.334 176.300 -0.276 0.000 1.112 159 D CA -0.008 53.886 54.000 -0.178 0.000 0.840 159 D CB 0.884 41.651 40.800 -0.055 0.000 1.078 159 D HN 0.389 nan 8.370 nan 0.000 0.486 160 N N 2.232 120.737 118.700 -0.325 0.000 2.266 160 N HA 0.174 4.914 4.740 0.001 0.000 0.217 160 N C -0.234 175.052 175.510 -0.373 0.000 1.211 160 N CA -0.150 52.704 53.050 -0.326 0.000 0.881 160 N CB 0.789 39.230 38.487 -0.077 0.000 1.153 160 N HN 0.484 nan 8.380 nan 0.000 0.489 161 A N 0.098 122.765 122.820 -0.256 0.000 2.287 161 A HA 0.389 4.709 4.320 0.001 0.000 0.273 161 A C -0.013 177.380 177.584 -0.318 0.000 1.091 161 A CA 0.122 52.106 52.037 -0.088 0.000 0.817 161 A CB 0.185 19.213 19.000 0.045 0.000 1.069 161 A HN 0.368 nan 8.150 nan 0.000 0.492 162 H N -0.400 118.781 119.070 0.185 0.000 2.904 162 H HA 0.358 4.914 4.556 0.001 0.000 0.242 162 H C 0.169 175.722 175.328 0.374 0.000 1.193 162 H CA 0.284 56.509 56.048 0.294 0.000 0.946 162 H CB 0.042 29.963 29.762 0.264 0.000 2.135 162 H HN 0.756 nan 8.280 nan 0.000 0.652 163 A N 1.137 124.163 122.820 0.343 0.000 2.302 163 A HA 0.203 4.523 4.320 0.001 0.000 0.285 163 A C 1.099 178.833 177.584 0.250 0.000 1.105 163 A CA -0.239 51.967 52.037 0.281 0.000 0.816 163 A CB 0.276 19.402 19.000 0.211 0.000 1.067 163 A HN 0.669 nan 8.150 nan 0.000 0.489 164 N N 0.197 119.021 118.700 0.207 0.000 2.686 164 N HA -0.210 4.530 4.740 0.001 0.000 0.249 164 N C 0.673 176.287 175.510 0.174 0.000 1.082 164 N CA 0.767 53.921 53.050 0.174 0.000 0.725 164 N CB -0.394 38.188 38.487 0.160 0.000 1.009 164 N HN 0.728 nan 8.380 nan 0.000 0.545 165 T N -0.853 113.820 114.554 0.198 0.000 2.867 165 T HA -0.086 4.264 4.350 0.001 0.000 0.268 165 T C 1.234 175.925 174.700 -0.015 0.000 1.057 165 T CA 1.208 63.401 62.100 0.154 0.000 1.136 165 T CB -0.187 68.860 68.868 0.300 0.000 0.874 165 T HN 0.335 nan 8.240 nan 0.000 0.466 166 F N 1.570 121.571 119.950 0.085 0.000 2.293 166 F HA 0.074 4.601 4.527 0.001 0.000 0.297 166 F C 2.461 178.286 175.800 0.042 0.000 1.089 166 F CA 0.394 58.410 58.000 0.027 0.000 1.377 166 F CB -0.191 38.805 39.000 -0.008 0.000 1.051 166 F HN 0.083 nan 8.300 nan 0.000 0.511 167 N N 0.523 119.333 118.700 0.184 0.000 2.270 167 N HA -0.093 4.648 4.740 0.001 0.000 0.181 167 N C 1.971 177.525 175.510 0.073 0.000 1.016 167 N CA 1.087 54.205 53.050 0.114 0.000 0.870 167 N CB -0.245 38.292 38.487 0.083 0.000 0.979 167 N HN 0.283 nan 8.380 nan 0.000 0.431 168 I N 0.720 121.301 120.570 0.017 0.000 2.361 168 I HA -0.225 3.945 4.170 0.001 0.000 0.251 168 I C 2.416 178.474 176.117 -0.098 0.000 1.133 168 I CA 0.807 62.039 61.300 -0.114 0.000 1.413 168 I CB -0.049 37.847 38.000 -0.173 0.000 1.073 168 I HN 0.106 nan 8.210 nan 0.000 0.424 169 M N 0.998 120.478 119.600 -0.200 0.000 2.123 169 M HA -0.216 4.265 4.480 0.001 0.000 0.263 169 M C 2.276 178.485 176.300 -0.153 0.000 1.069 169 M CA 1.808 56.759 55.300 -0.581 0.000 1.133 169 M CB -0.068 32.012 32.600 -0.867 0.000 1.356 169 M HN 0.054 nan 8.290 nan 0.000 0.415 170 K N -0.775 119.729 120.400 0.174 0.000 2.211 170 K HA -0.237 4.083 4.320 0.001 0.000 0.204 170 K C 1.594 178.170 176.600 -0.041 0.000 1.047 170 K CA 1.828 58.200 56.287 0.142 0.000 0.935 170 K CB -1.118 31.418 32.500 0.060 0.000 0.728 170 K HN 0.606 nan 8.250 nan 0.000 0.452 171 W N 1.012 122.188 121.300 -0.206 0.000 2.441 171 W HA 0.117 4.777 4.660 0.000 0.000 0.302 171 W C 2.157 178.502 176.519 -0.290 0.000 1.191 171 W CA 1.951 59.121 57.345 -0.291 0.000 1.327 171 W CB -0.455 28.881 29.460 -0.206 0.000 1.128 171 W HN 0.148 nan 8.180 nan 0.000 0.522 172 A N 0.119 122.779 122.820 -0.267 0.000 1.940 172 A HA -0.201 4.119 4.320 0.001 0.000 0.219 172 A C 1.985 179.315 177.584 -0.423 0.000 1.176 172 A CA 2.417 54.187 52.037 -0.446 0.000 0.631 172 A CB -1.217 17.613 19.000 -0.282 0.000 0.814 172 A HN 0.216 nan 8.150 nan 0.000 0.446 173 V N 0.489 120.212 119.914 -0.318 0.000 2.307 173 V HA -0.211 3.909 4.120 0.001 0.000 0.245 173 V C 2.054 177.997 176.094 -0.253 0.000 1.045 173 V CA 2.283 64.452 62.300 -0.219 0.000 1.024 173 V CB -0.693 31.073 31.823 -0.095 0.000 0.651 173 V HN 0.517 nan 8.190 nan 0.000 0.449 174 D N -1.269 118.912 120.400 -0.366 0.000 2.194 174 D HA -0.065 4.575 4.640 0.001 0.000 0.204 174 D C 1.836 178.078 176.300 -0.097 0.000 0.964 174 D CA 1.176 54.996 54.000 -0.299 0.000 0.846 174 D CB -0.083 40.433 40.800 -0.473 0.000 0.962 174 D HN 0.514 nan 8.370 nan 0.000 0.490 175 H N -1.425 117.321 119.070 -0.540 0.000 3.241 175 H HA 0.279 4.835 4.556 0.000 0.000 0.260 175 H C 1.392 176.429 175.328 -0.485 0.000 1.084 175 H CA -0.150 55.584 56.048 -0.523 0.000 1.203 175 H CB 0.852 30.219 29.762 -0.658 0.000 1.524 175 H HN 0.036 nan 8.280 nan 0.000 0.521 176 L N -0.581 120.377 121.223 -0.441 0.000 2.641 176 L HA 0.352 4.692 4.340 0.001 0.000 0.207 176 L C 0.073 176.902 176.870 -0.069 0.000 1.049 176 L CA 0.512 55.203 54.840 -0.249 0.000 0.866 176 L CB 0.340 42.171 42.059 -0.381 0.000 1.264 176 L HN -0.075 nan 8.230 nan 0.000 0.483 177 L N 0.610 121.749 121.223 -0.139 0.000 2.418 177 L HA 0.341 4.681 4.340 0.001 0.000 0.265 177 L C -0.177 176.586 176.870 -0.177 0.000 1.143 177 L CA -0.109 54.674 54.840 -0.095 0.000 0.809 177 L CB 1.005 43.019 42.059 -0.075 0.000 1.124 177 L HN 0.171 nan 8.230 nan 0.000 0.456 178 E N 0.196 120.258 120.200 -0.230 0.000 2.423 178 E HA 0.235 4.585 4.350 0.001 0.000 0.269 178 E C -1.275 175.227 176.600 -0.164 0.000 0.948 178 E CA -0.974 55.275 56.400 -0.253 0.000 0.802 178 E CB 1.776 31.208 29.700 -0.447 0.000 1.339 178 E HN 0.456 nan 8.360 nan 0.000 0.445 179 E N -0.109 120.010 120.200 -0.134 0.000 2.480 179 E HA 0.058 4.408 4.350 0.001 0.000 0.258 179 E C 0.556 177.104 176.600 -0.087 0.000 0.984 179 E CA 1.260 57.602 56.400 -0.098 0.000 0.930 179 E CB -0.004 29.650 29.700 -0.077 0.000 0.936 179 E HN 0.748 nan 8.360 nan 0.000 0.466 180 G N 3.944 112.686 108.800 -0.097 0.000 2.199 180 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 180 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 180 G C -0.119 174.726 174.900 -0.092 0.000 0.982 180 G CA 0.177 45.222 45.100 -0.092 0.000 0.632 180 G HN 0.632 nan 8.290 nan 0.000 0.529 181 D N -0.148 120.214 120.400 -0.064 0.000 2.362 181 D HA 0.532 5.173 4.640 0.001 0.000 0.242 181 D C 0.167 176.452 176.300 -0.025 0.000 1.132 181 D CA 0.178 54.205 54.000 0.045 0.000 0.907 181 D CB 0.384 41.226 40.800 0.071 0.000 1.195 181 D HN 0.224 nan 8.370 nan 0.000 0.429 182 Y N 0.471 120.850 120.300 0.131 0.000 2.361 182 Y HA 0.413 4.963 4.550 0.000 0.000 0.332 182 Y C -0.334 175.705 175.900 0.231 0.000 1.101 182 Y CA -0.759 57.436 58.100 0.158 0.000 1.137 182 Y CB 1.179 39.716 38.460 0.128 0.000 1.207 182 Y HN 0.218 nan 8.280 nan 0.000 0.463 183 F N 4.870 124.950 119.950 0.216 0.000 2.553 183 F HA 0.605 5.132 4.527 0.000 0.000 0.335 183 F C -1.363 174.554 175.800 0.195 0.000 1.148 183 F CA -0.773 57.341 58.000 0.191 0.000 0.963 183 F CB 0.486 39.509 39.000 0.038 0.000 1.217 183 F HN 0.272 nan 8.300 nan 0.000 0.441 184 I N 7.596 128.191 120.570 0.042 0.000 2.410 184 I HA 0.374 4.544 4.170 0.001 0.000 0.286 184 I C -0.727 175.420 176.117 0.049 0.000 1.009 184 I CA -0.660 60.717 61.300 0.128 0.000 1.111 184 I CB 1.887 39.983 38.000 0.160 0.000 1.262 184 I HN 0.429 nan 8.210 nan 0.000 0.443 185 I N 6.377 127.034 120.570 0.145 0.000 2.306 185 I HA 0.215 4.385 4.170 0.001 0.000 0.288 185 I C 0.292 176.483 176.117 0.122 0.000 1.036 185 I CA -0.362 61.020 61.300 0.138 0.000 1.221 185 I CB 0.582 38.712 38.000 0.217 0.000 1.385 185 I HN 0.532 nan 8.210 nan 0.000 0.472 186 E N 6.189 126.466 120.200 0.128 0.000 2.343 186 E HA 0.113 4.463 4.350 0.001 0.000 0.269 186 E C -0.045 176.645 176.600 0.150 0.000 1.047 186 E CA -0.318 56.165 56.400 0.138 0.000 0.874 186 E CB 0.986 30.775 29.700 0.149 0.000 1.033 186 E HN 0.624 nan 8.360 nan 0.000 0.409 187 D N 0.422 120.871 120.400 0.082 0.000 3.177 187 D HA -0.272 4.368 4.640 0.001 0.000 0.179 187 D C 1.186 177.496 176.300 0.018 0.000 1.613 187 D CA 1.954 55.992 54.000 0.064 0.000 2.105 187 D CB -0.560 40.269 40.800 0.048 0.000 1.351 187 D HN 0.378 nan 8.370 nan 0.000 0.417 188 M N 0.612 120.097 119.600 -0.191 0.000 2.501 188 M HA 0.277 4.758 4.480 0.001 0.000 0.261 188 M C 2.058 178.020 176.300 -0.564 0.000 1.129 188 M CA 0.729 55.710 55.300 -0.532 0.000 1.126 188 M CB 0.103 31.991 32.600 -1.186 0.000 1.359 188 M HN 0.169 nan 8.290 nan 0.000 0.471 189 I N 0.584 120.966 120.570 -0.313 0.000 2.226 189 I HA -0.201 3.970 4.170 0.001 0.000 0.245 189 I C -0.774 175.154 176.117 -0.314 0.000 1.100 189 I CA 1.283 62.452 61.300 -0.218 0.000 1.374 189 I CB -1.295 36.731 38.000 0.044 0.000 1.057 189 I HN 0.186 nan 8.210 nan 0.000 0.413 190 P HA -0.169 nan 4.420 nan 0.000 0.219 190 P C 1.089 178.158 177.300 -0.386 0.000 1.146 190 P CA 1.581 64.494 63.100 -0.310 0.000 0.808 190 P CB -0.097 31.358 31.700 -0.409 0.000 0.779 191 Y N -2.726 117.439 120.300 -0.225 0.000 2.243 191 Y HA -0.096 4.455 4.550 0.000 0.000 0.293 191 Y C 2.230 178.114 175.900 -0.027 0.000 1.124 191 Y CA 0.510 58.480 58.100 -0.217 0.000 1.159 191 Y CB -0.910 37.476 38.460 -0.124 0.000 1.008 191 Y HN -0.056 nan 8.280 nan 0.000 0.527 192 W N -1.150 120.181 121.300 0.050 0.000 2.392 192 W HA -0.223 4.438 4.660 0.001 0.000 0.279 192 W C 2.172 178.615 176.519 -0.126 0.000 1.225 192 W CA 0.753 58.108 57.345 0.017 0.000 1.233 192 W CB -1.271 28.197 29.460 0.013 0.000 1.122 192 W HN 0.206 nan 8.180 nan 0.000 0.561 193 Y N 0.598 120.748 120.300 -0.249 0.000 2.365 193 Y HA 0.012 4.562 4.550 0.001 0.000 0.293 193 Y C 2.673 178.512 175.900 -0.101 0.000 1.119 193 Y CA 1.559 59.544 58.100 -0.191 0.000 1.203 193 Y CB -0.582 37.727 38.460 -0.252 0.000 1.026 193 Y HN -0.193 nan 8.280 nan 0.000 0.549 194 R N -1.062 119.254 120.500 -0.307 0.000 2.073 194 R HA -0.190 4.150 4.340 0.001 0.000 0.234 194 R C 1.952 178.066 176.300 -0.310 0.000 1.134 194 R CA 2.262 58.098 56.100 -0.441 0.000 0.952 194 R CB -0.516 29.421 30.300 -0.606 0.000 0.850 194 R HN 0.469 nan 8.270 nan 0.000 0.433 195 Y N -1.530 118.777 120.300 0.012 0.000 2.269 195 Y HA 0.132 4.682 4.550 0.001 0.000 0.294 195 Y C 1.154 177.065 175.900 0.020 0.000 1.120 195 Y CA 0.185 58.311 58.100 0.043 0.000 1.159 195 Y CB 0.391 38.926 38.460 0.125 0.000 1.024 195 Y HN 0.099 nan 8.280 nan 0.000 0.532 196 A N -0.187 122.743 122.820 0.182 0.000 3.214 196 A HA 0.353 4.674 4.320 0.001 0.000 0.304 196 A C -2.079 175.553 177.584 0.080 0.000 0.969 196 A CA -1.244 50.856 52.037 0.106 0.000 0.986 196 A CB -0.267 18.798 19.000 0.107 0.000 1.073 196 A HN 0.022 nan 8.150 nan 0.000 0.487 197 P HA -0.271 nan 4.420 nan 0.000 0.217 197 P C 1.590 178.946 177.300 0.093 0.000 1.162 197 P CA 1.617 64.664 63.100 -0.088 0.000 0.901 197 P CB 0.285 31.856 31.700 -0.214 0.000 0.793 198 Q N -1.273 118.538 119.800 0.018 0.000 2.016 198 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 198 Q C 2.295 178.247 176.000 -0.080 0.000 0.978 198 Q CA 1.176 56.976 55.803 -0.005 0.000 0.833 198 Q CB -0.537 28.186 28.738 -0.026 0.000 0.895 198 Q HN 0.207 nan 8.270 nan 0.000 0.427 199 L N -0.595 120.527 121.223 -0.169 0.000 2.072 199 L HA -0.130 4.210 4.340 0.001 0.000 0.205 199 L C 2.300 178.723 176.870 -0.745 0.000 1.079 199 L CA 0.816 55.353 54.840 -0.505 0.000 0.752 199 L CB -0.444 41.307 42.059 -0.513 0.000 0.906 199 L HN 0.275 nan 8.230 nan 0.000 0.436 200 F N 0.286 119.995 119.950 -0.402 0.000 2.161 200 F HA -0.252 4.276 4.527 0.000 0.000 0.300 200 F C 2.730 178.503 175.800 -0.045 0.000 1.089 200 F CA 1.696 59.587 58.000 -0.181 0.000 1.282 200 F CB -0.177 38.935 39.000 0.187 0.000 1.010 200 F HN -0.072 nan 8.300 nan 0.000 0.485 201 S N -0.476 115.221 115.700 -0.005 0.000 2.428 201 S HA -0.119 4.351 4.470 0.001 0.000 0.230 201 S C 1.907 176.440 174.600 -0.111 0.000 1.014 201 S CA 1.168 59.358 58.200 -0.017 0.000 0.957 201 S CB -0.360 62.940 63.200 0.167 0.000 0.784 201 S HN 0.588 nan 8.310 nan 0.000 0.499 202 E N -0.544 119.562 120.200 -0.157 0.000 2.076 202 E HA -0.066 4.284 4.350 0.001 0.000 0.190 202 E C 1.634 178.237 176.600 0.005 0.000 0.979 202 E CA 1.049 57.404 56.400 -0.073 0.000 0.807 202 E CB -0.163 29.504 29.700 -0.056 0.000 0.761 202 E HN 0.689 nan 8.360 nan 0.000 0.454 203 Y N 0.481 120.594 120.300 -0.312 0.000 2.114 203 Y HA -0.092 4.458 4.550 0.000 0.000 0.284 203 Y C 1.271 177.100 175.900 -0.119 0.000 1.119 203 Y CA -0.565 57.295 58.100 -0.399 0.000 1.108 203 Y CB -0.083 37.745 38.460 -1.054 0.000 0.995 203 Y HN 0.047 nan 8.280 nan 0.000 0.491 204 L N 0.233 121.409 121.223 -0.078 0.000 2.525 204 L HA 0.057 4.397 4.340 0.001 0.000 0.278 204 L C 1.038 177.928 176.870 0.032 0.000 1.218 204 L CA 1.695 56.542 54.840 0.011 0.000 0.878 204 L CB 0.583 42.446 42.059 -0.327 0.000 1.127 204 L HN 0.584 nan 8.230 nan 0.000 0.492 205 G N 2.408 111.286 108.800 0.130 0.000 2.317 205 G HA2 -0.318 3.643 3.960 0.001 0.000 0.227 205 G HA3 -0.318 3.643 3.960 0.001 0.000 0.227 205 G C 1.012 175.945 174.900 0.054 0.000 1.042 205 G CA 0.352 45.493 45.100 0.069 0.000 0.623 205 G HN 1.094 nan 8.290 nan 0.000 0.509 206 A N -0.207 122.647 122.820 0.057 0.000 2.067 206 A HA 0.452 4.772 4.320 0.001 0.000 0.219 206 A C 1.510 178.968 177.584 -0.209 0.000 1.158 206 A CA 1.727 53.709 52.037 -0.092 0.000 0.661 206 A CB -0.437 18.462 19.000 -0.169 0.000 0.801 206 A HN 0.747 nan 8.150 nan 0.000 0.452 207 F N 0.193 120.116 119.950 -0.045 0.000 2.713 207 F HA 0.179 4.706 4.527 0.001 0.000 0.294 207 F C 1.942 177.714 175.800 -0.048 0.000 1.152 207 F CA -0.025 57.943 58.000 -0.054 0.000 1.385 207 F CB -0.069 38.898 39.000 -0.054 0.000 0.981 207 F HN 0.330 nan 8.300 nan 0.000 0.514 208 R N -0.425 120.123 120.500 0.081 0.000 2.115 208 R HA -0.082 4.258 4.340 0.001 0.000 0.230 208 R C 0.705 177.016 176.300 0.019 0.000 1.111 208 R CA 1.664 57.792 56.100 0.046 0.000 0.976 208 R CB -0.487 29.824 30.300 0.019 0.000 0.870 208 R HN 0.115 nan 8.270 nan 0.000 0.445 209 D N 1.115 121.513 120.400 -0.004 0.000 2.317 209 D HA -0.052 4.589 4.640 0.001 0.000 0.211 209 D C 1.767 178.059 176.300 -0.014 0.000 0.966 209 D CA 1.257 55.245 54.000 -0.018 0.000 0.876 209 D CB 0.597 41.373 40.800 -0.039 0.000 0.927 209 D HN 0.379 nan 8.370 nan 0.000 0.519 210 V N -2.842 117.078 119.914 0.010 0.000 3.612 210 V HA 0.339 4.460 4.120 0.001 0.000 0.268 210 V C 0.470 176.571 176.094 0.012 0.000 1.365 210 V CA -0.173 62.131 62.300 0.007 0.000 1.044 210 V CB 0.446 32.280 31.823 0.018 0.000 0.820 210 V HN -0.107 nan 8.190 nan 0.000 0.444 211 L N 1.698 122.942 121.223 0.034 0.000 2.493 211 L HA 0.693 5.034 4.340 0.001 0.000 0.265 211 L C -0.387 176.491 176.870 0.014 0.000 0.954 211 L CA -0.169 54.676 54.840 0.008 0.000 0.844 211 L CB 2.572 44.627 42.059 -0.007 0.000 1.302 211 L HN 0.313 nan 8.230 nan 0.000 0.405 212 S N 2.636 118.333 115.700 -0.006 0.000 2.664 212 S HA 0.731 5.202 4.470 0.001 0.000 0.304 212 S C -0.509 174.104 174.600 0.021 0.000 1.099 212 S CA -0.856 57.347 58.200 0.005 0.000 1.003 212 S CB 2.098 65.292 63.200 -0.009 0.000 1.092 212 S HN 0.663 nan 8.310 nan 0.000 0.525 213 M N 2.426 122.049 119.600 0.039 0.000 2.144 213 M HA 0.325 4.805 4.480 0.001 0.000 0.356 213 M C -1.006 175.330 176.300 0.061 0.000 1.217 213 M CA -0.302 55.038 55.300 0.066 0.000 1.087 213 M CB 0.617 33.259 32.600 0.070 0.000 1.609 213 M HN 0.793 nan 8.290 nan 0.000 0.467 214 D N 5.533 125.995 120.400 0.103 0.000 2.374 214 D HA 0.117 4.757 4.640 0.001 0.000 0.240 214 D C 0.788 177.127 176.300 0.065 0.000 1.229 214 D CA -0.143 53.919 54.000 0.103 0.000 0.895 214 D CB 0.702 41.651 40.800 0.249 0.000 1.046 214 D HN 0.666 nan 8.370 nan 0.000 0.498 215 M N 3.398 123.002 119.600 0.006 0.000 2.476 215 M HA -0.067 4.413 4.480 0.001 0.000 0.262 215 M C 1.610 177.872 176.300 -0.063 0.000 1.079 215 M CA 0.369 55.661 55.300 -0.013 0.000 1.104 215 M CB -0.563 32.026 32.600 -0.018 0.000 1.409 215 M HN 0.439 nan 8.290 nan 0.000 0.467 216 L N -0.665 120.459 121.223 -0.165 0.000 2.141 216 L HA -0.143 4.197 4.340 0.001 0.000 0.209 216 L C 1.559 178.235 176.870 -0.324 0.000 1.094 216 L CA 1.886 56.532 54.840 -0.323 0.000 0.763 216 L CB -0.390 41.329 42.059 -0.566 0.000 0.908 216 L HN 0.254 nan 8.230 nan 0.000 0.437 217 Y N -2.738 117.579 120.300 0.027 0.000 2.430 217 Y HA 0.340 4.890 4.550 0.000 0.000 0.248 217 Y C 2.130 178.020 175.900 -0.017 0.000 1.108 217 Y CA 0.104 58.196 58.100 -0.013 0.000 1.264 217 Y CB -0.097 38.334 38.460 -0.048 0.000 1.172 217 Y HN 0.129 nan 8.280 nan 0.000 0.520 218 A N 0.308 123.199 122.820 0.119 0.000 2.067 218 A HA -0.051 4.269 4.320 0.001 0.000 0.217 218 A C 1.260 178.871 177.584 0.046 0.000 1.156 218 A CA 1.088 53.177 52.037 0.086 0.000 0.683 218 A CB -0.198 18.849 19.000 0.079 0.000 0.808 218 A HN 0.273 nan 8.150 nan 0.000 0.455 219 N N -0.598 118.122 118.700 0.033 0.000 2.275 219 N HA 0.328 5.069 4.740 0.001 0.000 0.236 219 N C 0.769 176.287 175.510 0.015 0.000 1.154 219 N CA 0.727 53.785 53.050 0.014 0.000 0.866 219 N CB 0.779 39.269 38.487 0.005 0.000 1.093 219 N HN 0.395 nan 8.380 nan 0.000 0.515 220 A N -0.038 122.799 122.820 0.028 0.000 2.220 220 A HA 0.243 4.563 4.320 0.001 0.000 0.211 220 A C 0.818 178.404 177.584 0.003 0.000 1.176 220 A CA 0.225 52.278 52.037 0.028 0.000 0.834 220 A CB 0.221 19.263 19.000 0.071 0.000 0.868 220 A HN 0.211 nan 8.150 nan 0.000 0.488 221 S N -2.570 113.125 115.700 -0.009 0.000 2.565 221 S HA 0.407 4.877 4.470 0.001 0.000 0.269 221 S C 0.579 175.171 174.600 -0.014 0.000 1.153 221 S CA 0.295 58.483 58.200 -0.019 0.000 0.835 221 S CB 1.010 64.187 63.200 -0.039 0.000 1.122 221 S HN 0.149 nan 8.310 nan 0.000 0.462 222 S N 1.421 117.115 115.700 -0.011 0.000 2.374 222 S HA -0.209 4.261 4.470 0.001 0.000 0.227 222 S C 1.709 176.309 174.600 0.001 0.000 1.037 222 S CA 1.843 60.040 58.200 -0.006 0.000 1.024 222 S CB -0.584 62.621 63.200 0.009 0.000 0.861 222 S HN 0.784 nan 8.310 nan 0.000 0.456 223 Q N 0.046 119.852 119.800 0.010 0.000 2.245 223 Q HA 0.189 4.529 4.340 0.001 0.000 0.201 223 Q C 1.877 177.896 176.000 0.030 0.000 0.955 223 Q CA 0.669 56.490 55.803 0.031 0.000 0.870 223 Q CB -0.108 28.652 28.738 0.036 0.000 0.945 223 Q HN 0.484 nan 8.270 nan 0.000 0.461 224 L N 0.235 121.461 121.223 0.006 0.000 2.513 224 L HA 0.074 4.414 4.340 0.001 0.000 0.222 224 L C 0.347 177.227 176.870 0.017 0.000 1.096 224 L CA -0.378 54.464 54.840 0.004 0.000 0.857 224 L CB 0.125 42.148 42.059 -0.059 0.000 1.026 224 L HN 0.119 nan 8.230 nan 0.000 0.469 225 D N 2.148 122.549 120.400 0.002 0.000 3.434 225 D HA -0.206 4.435 4.640 0.001 0.000 0.215 225 D C 0.537 176.838 176.300 0.002 0.000 1.157 225 D CA 0.725 54.721 54.000 -0.006 0.000 0.785 225 D CB 0.219 41.000 40.800 -0.032 0.000 1.164 225 D HN 0.127 nan 8.370 nan 0.000 0.580 226 R N 1.823 122.336 120.500 0.022 0.000 3.641 226 R HA -0.188 4.152 4.340 0.001 0.000 0.286 226 R C 0.967 177.323 176.300 0.094 0.000 1.153 226 R CA 0.811 56.938 56.100 0.044 0.000 0.775 226 R CB -1.869 28.436 30.300 0.008 0.000 1.215 226 R HN 0.575 nan 8.270 nan 0.000 0.474 227 G N -0.899 107.962 108.800 0.102 0.000 3.215 227 G HA2 0.245 4.205 3.960 0.001 0.000 0.236 227 G HA3 0.245 4.205 3.960 0.001 0.000 0.236 227 G C 0.070 175.071 174.900 0.167 0.000 1.029 227 G CA -0.063 45.122 45.100 0.140 0.000 0.909 227 G HN 0.075 nan 8.290 nan 0.000 0.543 228 V N 2.969 122.981 119.914 0.164 0.000 2.372 228 V HA 0.456 4.577 4.120 0.001 0.000 0.261 228 V C -0.072 176.175 176.094 0.256 0.000 1.055 228 V CA -0.101 62.338 62.300 0.232 0.000 0.930 228 V CB 0.447 32.416 31.823 0.243 0.000 1.031 228 V HN 0.160 nan 8.190 nan 0.000 0.479 229 L N 6.261 127.647 121.223 0.271 0.000 2.319 229 L HA 0.866 5.206 4.340 0.001 0.000 0.267 229 L C 0.030 176.956 176.870 0.094 0.000 1.011 229 L CA -0.919 54.025 54.840 0.173 0.000 0.818 229 L CB 1.929 44.080 42.059 0.153 0.000 1.316 229 L HN 0.710 nan 8.230 nan 0.000 0.432 230 R N -0.122 120.331 120.500 -0.079 0.000 2.764 230 R HA 0.565 4.906 4.340 0.001 0.000 0.270 230 R C -1.114 175.093 176.300 -0.155 0.000 1.014 230 R CA -1.109 54.830 56.100 -0.267 0.000 0.904 230 R CB 1.414 31.263 30.300 -0.752 0.000 1.236 230 R HN 0.320 nan 8.270 nan 0.000 0.466 231 R N 1.484 121.894 120.500 -0.149 0.000 2.267 231 R HA 0.228 4.568 4.340 0.001 0.000 0.319 231 R C -0.911 175.328 176.300 -0.101 0.000 1.067 231 R CA -0.293 55.747 56.100 -0.100 0.000 0.936 231 R CB 1.209 31.453 30.300 -0.094 0.000 1.006 231 R HN 0.505 nan 8.270 nan 0.000 0.452 232 V N 4.698 124.568 119.914 -0.073 0.000 2.259 232 V HA 0.333 4.453 4.120 0.001 0.000 0.267 232 V C 0.774 176.836 176.094 -0.053 0.000 1.051 232 V CA -0.771 61.493 62.300 -0.061 0.000 0.830 232 V CB 0.665 32.460 31.823 -0.046 0.000 1.080 232 V HN 0.801 nan 8.190 nan 0.000 0.467 233 A N 0.000 122.785 122.820 -0.059 0.000 2.254 233 A HA 0.000 4.320 4.320 0.001 0.000 0.244 233 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 233 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486