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 1flj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKEWGYASHN GPEHWHELYP IAKGDNQSPI ELHTKDIRHD PSLQPWSVSY DATA SEQUENCE DPGSAKTILN NGKTCRVVFD DTFDRSMLRG GPLSGPYRLR QFHLHWGSSD DATA SEQUENCE DHGSEHTVDG VKYAAELHLV HWNPXKYNTF GEALKQPDGI AVVGIFLKIG DATA SEQUENCE REKGEFQILL DALDKIKTKG KEAPFNHFDP SCLFPACRDY WTYHGSFTTP DATA SEQUENCE PCEECIVWLL LKEPMTVSSD QMAKLRSLFA SAENEPPVPL VGNWRPPQPI DATA SEQUENCE KGRVVRASFK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 K N -0.150 120.247 120.400 -0.005 0.000 3.148 3 K HA -0.186 nan 4.320 nan 0.000 0.267 3 K C -1.736 174.923 176.600 0.097 0.000 0.996 3 K CA 0.104 56.400 56.287 0.015 0.000 0.737 3 K CB -0.395 32.102 32.500 -0.005 0.000 1.308 3 K HN 0.026 8.263 8.250 -0.020 0.000 0.470 4 E N -0.607 119.611 120.200 0.031 0.000 2.354 4 E HA -0.010 nan 4.350 nan 0.000 0.269 4 E C -0.979 175.644 176.600 0.038 0.000 1.036 4 E CA -0.110 56.267 56.400 -0.038 0.000 0.876 4 E CB 0.873 30.516 29.700 -0.096 0.000 1.009 4 E HN -0.447 7.915 8.360 0.003 0.000 0.416 5 W N 1.429 122.674 121.300 -0.093 0.000 3.032 5 W HA 0.652 nan 4.660 nan 0.000 0.341 5 W C -2.397 174.072 176.519 -0.084 0.000 1.202 5 W CA -2.098 55.194 57.345 -0.087 0.000 1.132 5 W CB 2.512 31.818 29.460 -0.256 0.000 1.465 5 W HN -0.267 7.516 8.180 -0.661 0.000 0.576 6 G N -3.126 105.839 108.800 0.275 0.000 2.772 6 G HA2 0.228 nan 3.960 nan 0.000 0.284 6 G HA3 0.228 nan 3.960 nan 0.000 0.284 6 G C -2.699 172.252 174.900 0.085 0.000 1.217 6 G CA -0.259 44.858 45.100 0.029 0.000 0.831 6 G HN 0.397 8.913 8.290 0.539 0.097 0.523 7 Y N -0.578 119.824 120.300 0.169 0.000 2.500 7 Y HA 0.305 nan 4.550 nan 0.000 0.246 7 Y C -0.361 175.497 175.900 -0.071 0.000 1.146 7 Y CA -0.974 57.153 58.100 0.046 0.000 1.230 7 Y CB 0.891 39.332 38.460 -0.031 0.000 1.214 7 Y HN -0.123 8.284 8.280 0.211 0.000 0.526 8 A N 0.919 123.756 122.820 0.029 0.000 2.259 8 A HA 0.205 nan 4.320 nan 0.000 0.278 8 A C -0.228 177.354 177.584 -0.003 0.000 1.107 8 A CA -0.542 51.502 52.037 0.012 0.000 0.828 8 A CB 1.364 20.389 19.000 0.042 0.000 1.111 8 A HN -0.443 7.887 8.150 -0.017 -0.191 0.498 9 S N -1.052 114.710 115.700 0.104 0.000 2.383 9 S HA -0.243 nan 4.470 nan 0.000 0.227 9 S C 1.800 176.497 174.600 0.162 0.000 1.026 9 S CA 2.936 61.215 58.200 0.131 0.000 0.981 9 S CB -0.267 63.016 63.200 0.138 0.000 0.818 9 S HN 0.366 8.773 8.310 0.163 0.000 0.472 10 H N -1.392 117.670 119.070 -0.014 0.000 2.436 10 H HA 0.104 nan 4.556 nan 0.000 0.294 10 H C -0.370 174.778 175.328 -0.299 0.000 1.048 10 H CA 1.722 57.669 56.048 -0.168 0.000 1.353 10 H CB -0.330 29.368 29.762 -0.107 0.000 1.414 10 H HN 0.106 8.689 8.280 0.506 0.000 0.536 11 N N -2.813 115.549 118.700 -0.563 0.000 2.299 11 N HA 0.043 nan 4.740 nan 0.000 0.246 11 N C -0.635 174.906 175.510 0.051 0.000 1.254 11 N CA -0.587 52.307 53.050 -0.260 0.000 0.879 11 N CB -0.072 38.215 38.487 -0.333 0.000 1.214 11 N HN -0.014 7.891 8.380 -0.792 0.000 0.510 12 G N 1.222 110.026 108.800 0.005 0.000 2.537 12 G HA2 0.353 nan 3.960 nan 0.000 0.297 12 G HA3 0.353 nan 3.960 nan 0.000 0.297 12 G C -1.785 172.722 174.900 -0.655 0.000 1.310 12 G CA -2.114 42.903 45.100 -0.138 0.000 1.027 12 G HN -0.425 7.876 8.290 0.019 0.000 0.505 13 P HA -0.299 nan 4.420 nan 0.000 0.220 13 P C 1.516 178.379 177.300 -0.730 0.000 1.155 13 P CA 2.920 65.022 63.100 -1.662 0.000 0.880 13 P CB 0.253 31.347 31.700 -1.010 0.000 0.790 14 E N -6.001 113.959 120.200 -0.401 0.000 2.409 14 E HA -0.190 nan 4.350 nan 0.000 0.198 14 E C 0.981 177.489 176.600 -0.154 0.000 1.024 14 E CA 2.211 58.473 56.400 -0.230 0.000 0.861 14 E CB -1.023 28.527 29.700 -0.250 0.000 0.788 14 E HN 0.472 8.583 8.360 -0.375 0.024 0.521 15 H N -4.580 114.456 119.070 -0.057 0.000 2.874 15 H HA 0.245 nan 4.556 nan 0.000 0.264 15 H C 1.617 176.939 175.328 -0.010 0.000 1.007 15 H CA 0.746 56.755 56.048 -0.064 0.000 1.207 15 H CB 1.224 30.970 29.762 -0.028 0.000 1.487 15 H HN 0.334 8.405 8.280 -0.062 0.172 0.505 16 W N 1.152 122.485 121.300 0.054 0.000 2.325 16 W HA -0.325 nan 4.660 nan 0.000 0.299 16 W C 1.598 178.121 176.519 0.007 0.000 1.215 16 W CA 3.026 60.382 57.345 0.017 0.000 1.244 16 W CB -1.519 27.932 29.460 -0.015 0.000 1.140 16 W HN -0.509 7.620 8.180 0.104 0.113 0.523 17 H N -4.870 114.343 119.070 0.240 0.000 2.518 17 H HA -0.209 nan 4.556 nan 0.000 0.292 17 H C 1.096 176.476 175.328 0.088 0.000 1.068 17 H CA 2.518 58.650 56.048 0.140 0.000 1.275 17 H CB -1.060 28.752 29.762 0.083 0.000 1.375 17 H HN 0.118 8.676 8.280 0.477 0.008 0.563 18 E N -1.176 118.798 120.200 -0.377 0.000 2.347 18 E HA -0.112 nan 4.350 nan 0.000 0.196 18 E C 0.416 176.927 176.600 -0.148 0.000 1.008 18 E CA 1.439 57.695 56.400 -0.239 0.000 0.852 18 E CB 0.482 30.049 29.700 -0.221 0.000 0.783 18 E HN -0.216 7.684 8.360 -0.495 0.163 0.505 19 L N -4.660 116.462 121.223 -0.168 0.000 2.445 19 L HA 0.095 nan 4.340 nan 0.000 0.207 19 L C -0.103 176.367 176.870 -0.667 0.000 1.053 19 L CA 0.913 55.506 54.840 -0.411 0.000 0.841 19 L CB 2.133 43.926 42.059 -0.442 0.000 1.074 19 L HN -0.293 7.719 8.230 -0.085 0.167 0.479 20 Y N -3.576 116.715 120.300 -0.014 0.000 2.488 20 Y HA 0.334 nan 4.550 nan 0.000 0.330 20 Y C -2.296 173.633 175.900 0.048 0.000 1.013 20 Y CA -2.316 55.776 58.100 -0.013 0.000 1.304 20 Y CB -0.108 38.306 38.460 -0.076 0.000 1.098 20 Y HN -0.084 8.201 8.280 0.008 0.000 0.498 21 P HA -0.323 nan 4.420 nan 0.000 0.217 21 P C 1.031 178.418 177.300 0.145 0.000 1.151 21 P CA 2.879 66.065 63.100 0.144 0.000 0.849 21 P CB 0.050 31.806 31.700 0.094 0.000 0.787 22 I N -3.010 117.643 120.570 0.139 0.000 2.657 22 I HA -0.292 nan 4.170 nan 0.000 0.261 22 I C 0.721 176.911 176.117 0.122 0.000 1.212 22 I CA 0.703 62.069 61.300 0.111 0.000 1.453 22 I CB -0.690 37.361 38.000 0.086 0.000 1.092 22 I HN -0.314 7.971 8.210 0.151 0.015 0.452 23 A N 0.002 122.923 122.820 0.168 0.000 2.125 23 A HA -0.255 nan 4.320 nan 0.000 0.219 23 A C 1.063 178.732 177.584 0.141 0.000 1.156 23 A CA 2.620 54.773 52.037 0.195 0.000 0.671 23 A CB -0.571 18.613 19.000 0.307 0.000 0.794 23 A HN 0.024 8.134 8.150 0.204 0.163 0.459 24 K N -3.160 117.304 120.400 0.107 0.000 2.498 24 K HA 0.183 nan 4.320 nan 0.000 0.207 24 K C -0.268 176.357 176.600 0.042 0.000 1.033 24 K CA -1.880 54.431 56.287 0.039 0.000 1.138 24 K CB 0.052 32.543 32.500 -0.015 0.000 0.860 24 K HN -0.296 7.879 8.250 0.127 0.152 0.490 25 G N -1.256 107.583 108.800 0.065 0.000 2.631 25 G HA2 -0.052 nan 3.960 nan 0.000 0.271 25 G HA3 -0.052 nan 3.960 nan 0.000 0.271 25 G C 0.039 174.974 174.900 0.058 0.000 1.302 25 G CA -0.250 44.888 45.100 0.063 0.000 1.002 25 G HN -0.119 8.042 8.290 0.082 0.178 0.519 26 D N -1.196 119.244 120.400 0.066 0.000 2.349 26 D HA 0.146 nan 4.640 nan 0.000 0.214 26 D C -0.457 175.898 176.300 0.092 0.000 1.063 26 D CA 0.508 54.548 54.000 0.067 0.000 0.847 26 D CB 0.348 41.186 40.800 0.064 0.000 0.933 26 D HN 0.252 8.665 8.370 0.073 0.000 0.513 27 N N -1.927 116.837 118.700 0.106 0.000 2.610 27 N HA 0.140 nan 4.740 nan 0.000 0.307 27 N C -1.111 174.455 175.510 0.095 0.000 1.813 27 N CA -0.491 52.633 53.050 0.123 0.000 0.901 27 N CB 1.342 39.933 38.487 0.174 0.000 1.354 27 N HN -0.527 8.115 8.380 0.097 -0.204 0.491 28 Q N -0.166 119.692 119.800 0.096 0.000 2.260 28 Q HA 0.304 nan 4.340 nan 0.000 0.242 28 Q C -1.167 174.899 176.000 0.110 0.000 0.932 28 Q CA -0.496 55.367 55.803 0.101 0.000 0.891 28 Q CB 1.786 30.575 28.738 0.085 0.000 1.222 28 Q HN -0.033 8.288 8.270 0.085 0.000 0.453 29 S N 1.563 117.333 115.700 0.117 0.000 2.600 29 S HA 0.681 nan 4.470 nan 0.000 0.300 29 S C -2.530 172.052 174.600 -0.029 0.000 1.087 29 S CA -2.354 55.868 58.200 0.038 0.000 0.965 29 S CB 1.898 65.149 63.200 0.085 0.000 1.089 29 S HN 0.221 8.617 8.310 0.143 0.000 0.496 30 P HA 0.617 nan 4.420 nan 0.000 0.297 30 P C -1.708 175.394 177.300 -0.330 0.000 1.307 30 P CA -1.036 61.707 63.100 -0.595 0.000 0.773 30 P CB 1.154 32.246 31.700 -1.013 0.000 1.265 31 I N -7.691 112.674 120.570 -0.341 0.000 3.174 31 I HA 0.608 nan 4.170 nan 0.000 0.313 31 I C -1.771 174.212 176.117 -0.223 0.000 1.155 31 I CA -2.326 58.826 61.300 -0.246 0.000 0.977 31 I CB 3.169 40.965 38.000 -0.340 0.000 1.248 31 I HN -0.537 7.440 8.210 -0.387 0.000 0.453 32 E N -0.419 119.641 120.200 -0.232 0.000 2.227 32 E HA 0.327 nan 4.350 nan 0.000 0.282 32 E C -0.587 175.738 176.600 -0.458 0.000 1.015 32 E CA -0.742 55.457 56.400 -0.335 0.000 0.823 32 E CB 1.172 30.674 29.700 -0.330 0.000 1.081 32 E HN 0.308 8.556 8.360 -0.187 0.000 0.396 33 L N 5.475 126.386 121.223 -0.520 0.000 2.260 33 L HA 0.168 nan 4.340 nan 0.000 0.289 33 L C -1.548 175.013 176.870 -0.516 0.000 1.057 33 L CA -0.676 53.849 54.840 -0.524 0.000 0.811 33 L CB 0.065 41.705 42.059 -0.699 0.000 1.184 33 L HN 1.093 8.933 8.230 -0.460 0.114 0.429 34 H N 4.393 123.365 119.070 -0.163 0.000 2.505 34 H HA 0.422 nan 4.556 nan 0.000 0.338 34 H C 1.082 176.378 175.328 -0.053 0.000 1.057 34 H CA -0.617 55.375 56.048 -0.093 0.000 1.202 34 H CB 2.304 32.019 29.762 -0.077 0.000 1.466 34 H HN 0.214 8.400 8.280 -0.156 0.000 0.499 35 T N 7.169 121.793 114.554 0.116 0.000 2.751 35 T HA -0.436 nan 4.350 nan 0.000 0.268 35 T C 1.548 176.294 174.700 0.078 0.000 1.045 35 T CA 4.966 67.130 62.100 0.106 0.000 1.142 35 T CB -0.307 68.628 68.868 0.112 0.000 0.851 35 T HN 0.251 8.859 8.240 0.126 -0.292 0.474 36 K N -1.259 119.181 120.400 0.067 0.000 2.280 36 K HA -0.210 nan 4.320 nan 0.000 0.202 36 K C 0.635 177.252 176.600 0.028 0.000 1.047 36 K CA 2.309 58.616 56.287 0.033 0.000 0.942 36 K CB -0.547 31.953 32.500 -0.001 0.000 0.739 36 K HN 0.283 8.563 8.250 0.086 0.022 0.457 37 D N -3.950 116.471 120.400 0.035 0.000 2.650 37 D HA 0.168 nan 4.640 nan 0.000 0.265 37 D C -1.157 175.151 176.300 0.012 0.000 1.339 37 D CA -1.287 52.723 54.000 0.017 0.000 0.816 37 D CB 1.014 41.818 40.800 0.008 0.000 1.091 37 D HN -0.092 8.162 8.370 0.053 0.147 0.483 38 I N 0.600 121.188 120.570 0.030 0.000 2.392 38 I HA 0.440 nan 4.170 nan 0.000 0.295 38 I C -0.641 175.499 176.117 0.039 0.000 0.985 38 I CA -1.340 59.987 61.300 0.045 0.000 1.221 38 I CB 0.124 38.182 38.000 0.097 0.000 1.366 38 I HN -0.839 7.396 8.210 0.041 0.000 0.467 39 R N 5.430 125.950 120.500 0.033 0.000 2.437 39 R HA 0.344 nan 4.340 nan 0.000 0.310 39 R C -1.328 174.976 176.300 0.006 0.000 0.955 39 R CA -1.946 54.167 56.100 0.022 0.000 0.851 39 R CB 2.871 33.179 30.300 0.013 0.000 1.161 39 R HN 0.726 9.022 8.270 0.042 0.000 0.446 40 H N 5.269 124.281 119.070 -0.098 0.000 2.848 40 H HA -0.084 nan 4.556 nan 0.000 0.317 40 H C -1.022 174.248 175.328 -0.097 0.000 1.046 40 H CA 0.425 56.383 56.048 -0.150 0.000 1.470 40 H CB 0.312 29.992 29.762 -0.135 0.000 1.483 40 H HN 0.261 8.602 8.280 0.102 0.000 0.548 41 D N 7.245 127.340 120.400 -0.507 0.000 2.427 41 D HA 0.341 nan 4.640 nan 0.000 0.226 41 D C -0.847 175.076 176.300 -0.628 0.000 1.076 41 D CA -3.040 50.698 54.000 -0.436 0.000 0.849 41 D CB 1.086 41.773 40.800 -0.187 0.000 1.052 41 D HN 0.126 8.296 8.370 -0.333 0.000 0.515 42 P HA -0.019 nan 4.420 nan 0.000 0.225 42 P C -0.209 177.003 177.300 -0.147 0.000 1.148 42 P CA 1.591 64.476 63.100 -0.358 0.000 0.779 42 P CB 0.398 31.983 31.700 -0.193 0.000 0.780 43 S N -2.776 112.848 115.700 -0.128 0.000 2.501 43 S HA -0.067 nan 4.470 nan 0.000 0.220 43 S C -0.127 174.462 174.600 -0.018 0.000 0.997 43 S CA 1.013 59.182 58.200 -0.052 0.000 0.919 43 S CB 0.485 63.662 63.200 -0.038 0.000 0.778 43 S HN -0.117 8.353 8.310 -0.164 -0.258 0.523 44 L N 2.452 123.655 121.223 -0.034 0.000 2.540 44 L HA -0.203 nan 4.340 nan 0.000 0.276 44 L C -0.851 176.068 176.870 0.082 0.000 1.212 44 L CA 1.078 55.941 54.840 0.039 0.000 0.893 44 L CB 0.187 42.233 42.059 -0.020 0.000 1.138 44 L HN -0.759 7.260 8.230 -0.100 0.151 0.491 45 Q N 3.514 123.404 119.800 0.150 0.000 2.248 45 Q HA 0.459 nan 4.340 nan 0.000 0.263 45 Q C -2.504 173.625 176.000 0.216 0.000 1.007 45 Q CA -3.485 52.396 55.803 0.131 0.000 0.877 45 Q CB 0.595 29.385 28.738 0.086 0.000 1.315 45 Q HN 0.300 8.680 8.270 0.184 0.000 0.454 46 P HA 0.026 nan 4.420 nan 0.000 0.272 46 P C -1.418 175.876 177.300 -0.011 0.000 1.223 46 P CA -0.169 62.944 63.100 0.023 0.000 0.784 46 P CB 0.182 31.819 31.700 -0.105 0.000 0.923 47 W N -0.734 120.528 121.300 -0.064 0.000 2.671 47 W HA 0.755 nan 4.660 nan 0.000 0.360 47 W C -2.047 174.405 176.519 -0.111 0.000 1.128 47 W CA -2.281 54.977 57.345 -0.145 0.000 1.184 47 W CB 2.529 31.811 29.460 -0.298 0.000 1.415 47 W HN -0.088 7.573 8.180 -0.865 0.000 0.604 48 S N -3.145 112.647 115.700 0.154 0.000 2.625 48 S HA 0.410 nan 4.470 nan 0.000 0.271 48 S C -2.276 172.403 174.600 0.132 0.000 1.161 48 S CA -0.707 57.502 58.200 0.015 0.000 0.820 48 S CB 2.465 65.610 63.200 -0.091 0.000 1.137 48 S HN 0.551 9.010 8.310 0.249 0.000 0.470 49 V N -5.710 114.196 119.914 -0.012 0.000 3.007 49 V HA 0.721 nan 4.120 nan 0.000 0.311 49 V C -1.342 174.581 176.094 -0.286 0.000 1.120 49 V CA -1.948 60.218 62.300 -0.223 0.000 0.980 49 V CB 3.345 34.794 31.823 -0.623 0.000 1.033 49 V HN 0.005 8.158 8.190 -0.061 0.000 0.429 50 S N 2.829 118.390 115.700 -0.231 0.000 2.389 50 S HA 0.389 nan 4.470 nan 0.000 0.201 50 S C -1.472 173.177 174.600 0.081 0.000 1.422 50 S CA -0.285 57.863 58.200 -0.088 0.000 1.216 50 S CB 1.084 64.275 63.200 -0.015 0.000 1.130 50 S HN 0.630 8.842 8.310 -0.164 0.000 0.465 51 Y N 2.038 122.317 120.300 -0.035 0.000 2.323 51 Y HA 0.113 nan 4.550 nan 0.000 0.331 51 Y C -0.740 175.149 175.900 -0.018 0.000 1.092 51 Y CA -1.159 56.914 58.100 -0.046 0.000 1.150 51 Y CB 2.063 40.471 38.460 -0.087 0.000 1.200 51 Y HN -0.030 8.200 8.280 -0.082 0.000 0.472 52 D N 4.357 124.856 120.400 0.165 0.000 2.359 52 D HA 0.546 nan 4.640 nan 0.000 0.230 52 D C -1.212 175.175 176.300 0.145 0.000 1.118 52 D CA -3.834 50.237 54.000 0.118 0.000 0.844 52 D CB 1.303 42.147 40.800 0.073 0.000 1.059 52 D HN 0.219 8.674 8.370 0.141 0.000 0.493 53 P HA -0.147 nan 4.420 nan 0.000 0.217 53 P C 0.982 178.341 177.300 0.099 0.000 1.148 53 P CA 1.840 65.038 63.100 0.164 0.000 0.828 53 P CB 0.270 32.069 31.700 0.166 0.000 0.783 54 G N -5.184 103.653 108.800 0.062 0.000 2.679 54 G HA2 -0.116 nan 3.960 nan 0.000 0.212 54 G HA3 -0.116 nan 3.960 nan 0.000 0.212 54 G C 1.049 175.908 174.900 -0.069 0.000 1.137 54 G CA 0.708 45.734 45.100 -0.123 0.000 0.787 54 G HN -0.383 8.181 8.290 0.120 -0.201 0.534 55 S N 1.403 117.133 115.700 0.050 0.000 2.527 55 S HA -0.151 nan 4.470 nan 0.000 0.222 55 S C 0.023 174.673 174.600 0.082 0.000 0.985 55 S CA 1.015 59.266 58.200 0.085 0.000 0.921 55 S CB 0.137 63.409 63.200 0.119 0.000 0.772 55 S HN -0.096 8.108 8.310 0.107 0.170 0.529 56 A N 1.639 124.463 122.820 0.007 0.000 2.488 56 A HA -0.105 nan 4.320 nan 0.000 0.249 56 A C -0.688 176.744 177.584 -0.253 0.000 1.083 56 A CA 0.971 52.793 52.037 -0.358 0.000 0.768 56 A CB 0.098 18.964 19.000 -0.222 0.000 1.017 56 A HN -0.747 7.407 8.150 0.073 0.040 0.496 57 K N 2.296 122.532 120.400 -0.274 0.000 2.362 57 K HA 0.239 nan 4.320 nan 0.000 0.203 57 K C 0.253 176.790 176.600 -0.105 0.000 1.198 57 K CA 1.213 57.411 56.287 -0.149 0.000 0.908 57 K CB 2.539 34.974 32.500 -0.108 0.000 1.236 57 K HN 0.554 8.549 8.250 -0.425 0.000 0.487 58 T N -0.001 114.469 114.554 -0.140 0.000 2.894 58 T HA 0.605 nan 4.350 nan 0.000 0.309 58 T C -2.496 172.085 174.700 -0.198 0.000 1.208 58 T CA 0.114 62.149 62.100 -0.107 0.000 1.016 58 T CB 3.654 72.457 68.868 -0.108 0.000 1.192 58 T HN -0.472 7.630 8.240 -0.230 0.000 0.491 59 I N 2.901 123.347 120.570 -0.206 0.000 2.509 59 I HA 1.109 nan 4.170 nan 0.000 0.293 59 I C -2.953 173.026 176.117 -0.229 0.000 1.020 59 I CA -2.230 58.848 61.300 -0.370 0.000 1.088 59 I CB 2.991 40.613 38.000 -0.629 0.000 1.267 59 I HN 0.633 8.772 8.210 -0.118 0.000 0.430 60 L N 2.848 123.945 121.223 -0.209 0.000 2.469 60 L HA 0.800 nan 4.340 nan 0.000 0.256 60 L C -2.958 173.858 176.870 -0.090 0.000 1.006 60 L CA -1.321 53.443 54.840 -0.127 0.000 0.832 60 L CB 3.503 45.500 42.059 -0.103 0.000 1.421 60 L HN 0.941 8.910 8.230 -0.252 0.110 0.410 61 N N 0.298 118.967 118.700 -0.052 0.000 2.479 61 N HA 0.417 nan 4.740 nan 0.000 0.261 61 N C -0.971 174.528 175.510 -0.018 0.000 0.979 61 N CA -1.233 51.809 53.050 -0.013 0.000 0.930 61 N CB 2.067 40.560 38.487 0.011 0.000 1.172 61 N HN 0.101 8.450 8.380 -0.052 0.000 0.499 62 N N 7.219 125.905 118.700 -0.022 0.000 2.235 62 N HA 0.169 nan 4.740 nan 0.000 0.209 62 N C 1.111 176.585 175.510 -0.060 0.000 1.122 62 N CA -0.993 52.030 53.050 -0.045 0.000 0.845 62 N CB -0.094 38.360 38.487 -0.055 0.000 1.004 62 N HN -0.127 8.247 8.380 -0.010 0.000 0.499 63 G N 0.582 109.366 108.800 -0.026 0.000 2.199 63 G HA2 -0.404 nan 3.960 nan 0.000 0.254 63 G HA3 -0.404 nan 3.960 nan 0.000 0.254 63 G C -0.499 174.372 174.900 -0.050 0.000 0.982 63 G CA 0.819 45.899 45.100 -0.033 0.000 0.632 63 G HN 0.569 9.186 8.290 0.004 -0.325 0.529 64 K N -1.661 118.710 120.400 -0.048 0.000 2.464 64 K HA 0.265 nan 4.320 nan 0.000 0.206 64 K C -1.688 174.898 176.600 -0.024 0.000 1.186 64 K CA -0.396 55.893 56.287 0.004 0.000 0.990 64 K CB 2.487 34.994 32.500 0.013 0.000 1.003 64 K HN 0.170 8.678 8.250 -0.042 -0.283 0.562 65 T N -3.253 111.297 114.554 -0.006 0.000 2.648 65 T HA 0.251 nan 4.350 nan 0.000 0.300 65 T C -2.679 172.117 174.700 0.160 0.000 1.751 65 T CA -0.638 61.487 62.100 0.042 0.000 0.959 65 T CB 2.393 71.261 68.868 0.001 0.000 1.888 65 T HN -0.479 7.981 8.240 0.012 -0.212 0.480 66 C N 1.377 120.835 119.300 0.263 0.000 2.298 66 C HA 0.974 nan 4.460 nan 0.000 0.323 66 C C -1.568 173.447 174.990 0.042 0.000 1.284 66 C CA -3.575 55.505 59.018 0.104 0.000 1.577 66 C CB 0.820 28.594 27.740 0.056 0.000 2.249 66 C HN 0.602 9.075 8.230 0.404 0.000 0.497 67 R N 3.330 123.788 120.500 -0.071 0.000 2.562 67 R HA 0.753 nan 4.340 nan 0.000 0.298 67 R C -2.032 174.059 176.300 -0.348 0.000 0.961 67 R CA -1.401 54.620 56.100 -0.131 0.000 0.881 67 R CB 3.865 34.138 30.300 -0.044 0.000 1.159 67 R HN 0.786 9.004 8.270 -0.088 0.000 0.450 68 V N 6.944 126.502 119.914 -0.592 0.000 2.394 68 V HA 0.635 nan 4.120 nan 0.000 0.282 68 V C -1.430 174.394 176.094 -0.449 0.000 1.031 68 V CA -0.662 61.203 62.300 -0.726 0.000 0.881 68 V CB 1.446 32.542 31.823 -1.211 0.000 0.982 68 V HN 0.488 8.292 8.190 -0.643 0.000 0.451 69 V N 7.176 126.861 119.914 -0.382 0.000 2.483 69 V HA 0.728 nan 4.120 nan 0.000 0.295 69 V C -1.031 174.854 176.094 -0.348 0.000 1.035 69 V CA -1.431 60.742 62.300 -0.211 0.000 0.896 69 V CB 1.218 32.956 31.823 -0.141 0.000 0.986 69 V HN 1.054 8.888 8.190 -0.399 0.117 0.447 70 F N 5.320 125.239 119.950 -0.052 0.000 2.523 70 F HA 0.465 nan 4.527 nan 0.000 0.329 70 F C -0.932 174.851 175.800 -0.030 0.000 1.061 70 F CA -2.032 55.947 58.000 -0.036 0.000 0.967 70 F CB 2.928 41.894 39.000 -0.057 0.000 1.218 70 F HN 0.769 9.242 8.300 0.290 0.000 0.480 71 D N 1.901 122.385 120.400 0.139 0.000 2.338 71 D HA -0.137 nan 4.640 nan 0.000 0.255 71 D C -0.324 176.008 176.300 0.053 0.000 1.237 71 D CA -0.144 53.904 54.000 0.079 0.000 0.883 71 D CB 0.611 41.440 40.800 0.047 0.000 1.087 71 D HN 0.613 8.945 8.370 0.137 0.120 0.485 72 D N 3.921 124.392 120.400 0.117 0.000 2.670 72 D HA 0.090 nan 4.640 nan 0.000 0.255 72 D C 0.830 177.264 176.300 0.223 0.000 1.286 72 D CA -1.039 53.044 54.000 0.137 0.000 0.830 72 D CB -0.278 40.715 40.800 0.322 0.000 1.065 72 D HN -0.219 8.238 8.370 0.145 0.000 0.486 73 T N -2.725 111.947 114.554 0.196 0.000 3.023 73 T HA -0.075 nan 4.350 nan 0.000 0.266 73 T C -0.439 174.478 174.700 0.361 0.000 1.093 73 T CA 2.007 64.282 62.100 0.291 0.000 1.129 73 T CB 0.058 69.100 68.868 0.290 0.000 0.899 73 T HN -0.282 8.259 8.240 0.147 -0.214 0.491 74 F N -3.649 116.351 119.950 0.082 0.000 2.715 74 F HA 0.374 nan 4.527 nan 0.000 0.318 74 F C -2.413 173.391 175.800 0.007 0.000 1.141 74 F CA -2.741 55.283 58.000 0.040 0.000 0.950 74 F CB 2.224 41.247 39.000 0.039 0.000 1.374 74 F HN -1.072 7.199 8.300 -0.002 0.028 0.477 75 D N 1.903 122.330 120.400 0.044 0.000 2.385 75 D HA 0.020 nan 4.640 nan 0.000 0.260 75 D C -0.863 175.302 176.300 -0.224 0.000 1.326 75 D CA 1.151 55.094 54.000 -0.095 0.000 1.023 75 D CB -0.711 40.096 40.800 0.011 0.000 1.083 75 D HN 0.182 8.717 8.370 0.274 0.000 0.517 76 R N 2.352 122.629 120.500 -0.372 0.000 2.144 76 R HA 0.080 nan 4.340 nan 0.000 0.195 76 R C 0.001 176.244 176.300 -0.096 0.000 1.077 76 R CA 0.084 55.988 56.100 -0.326 0.000 1.120 76 R CB 1.474 31.479 30.300 -0.491 0.000 1.060 76 R HN -0.412 7.655 8.270 -0.337 0.000 0.520 77 S N 0.237 115.894 115.700 -0.072 0.000 2.640 77 S HA 0.292 nan 4.470 nan 0.000 0.320 77 S C -1.751 172.945 174.600 0.160 0.000 1.097 77 S CA -0.277 57.973 58.200 0.084 0.000 1.092 77 S CB 0.921 64.062 63.200 -0.098 0.000 0.988 77 S HN -0.019 8.206 8.310 -0.143 0.000 0.470 78 M N 4.326 124.065 119.600 0.232 0.000 2.528 78 M HA 0.892 nan 4.480 nan 0.000 0.321 78 M C -2.075 174.339 176.300 0.189 0.000 1.153 78 M CA -2.064 53.342 55.300 0.178 0.000 0.951 78 M CB 2.754 35.391 32.600 0.062 0.000 1.705 78 M HN 0.761 9.090 8.290 0.226 0.096 0.451 79 L N 2.622 123.915 121.223 0.117 0.000 2.341 79 L HA 0.820 nan 4.340 nan 0.000 0.278 79 L C -2.562 174.298 176.870 -0.016 0.000 1.005 79 L CA -1.201 53.611 54.840 -0.048 0.000 0.818 79 L CB 2.748 44.516 42.059 -0.485 0.000 1.259 79 L HN 0.858 9.170 8.230 0.137 0.000 0.418 80 R N 3.861 124.367 120.500 0.011 0.000 2.799 80 R HA 0.452 nan 4.340 nan 0.000 0.270 80 R C -0.916 175.413 176.300 0.048 0.000 1.010 80 R CA -1.857 54.261 56.100 0.030 0.000 0.916 80 R CB 3.864 34.183 30.300 0.031 0.000 1.228 80 R HN 0.802 9.099 8.270 0.045 0.000 0.469 81 G N -1.159 107.665 108.800 0.040 0.000 2.593 81 G HA2 -0.439 nan 3.960 nan 0.000 0.237 81 G HA3 -0.439 nan 3.960 nan 0.000 0.237 81 G C -0.052 174.883 174.900 0.059 0.000 1.312 81 G CA -0.449 44.686 45.100 0.058 0.000 0.896 81 G HN 0.334 8.647 8.290 0.037 0.000 0.574 82 G N 0.149 109.022 108.800 0.121 0.000 2.574 82 G HA2 -0.320 nan 3.960 nan 0.000 0.286 82 G HA3 -0.320 nan 3.960 nan 0.000 0.286 82 G C -1.776 173.191 174.900 0.112 0.000 1.212 82 G CA 0.227 45.416 45.100 0.150 0.000 0.979 82 G HN -0.404 7.964 8.290 0.129 0.000 0.557 83 P HA 0.105 nan 4.420 nan 0.000 0.249 83 P C -0.529 176.774 177.300 0.006 0.000 1.229 83 P CA 0.560 63.698 63.100 0.064 0.000 0.788 83 P CB 0.492 32.245 31.700 0.088 0.000 1.072 84 L N 0.361 121.556 121.223 -0.045 0.000 2.417 84 L HA 0.030 nan 4.340 nan 0.000 0.268 84 L C 0.703 177.608 176.870 0.059 0.000 1.158 84 L CA 0.092 54.908 54.840 -0.041 0.000 0.819 84 L CB 0.199 42.160 42.059 -0.164 0.000 1.112 84 L HN -0.603 7.517 8.230 -0.061 0.073 0.458 85 S N 1.007 116.783 115.700 0.126 0.000 2.528 85 S HA -0.077 nan 4.470 nan 0.000 0.219 85 S C 0.032 174.685 174.600 0.089 0.000 0.985 85 S CA 0.981 59.240 58.200 0.100 0.000 0.914 85 S CB 0.771 64.027 63.200 0.093 0.000 0.776 85 S HN 0.560 8.979 8.310 0.182 0.000 0.526 86 G N 0.842 109.731 108.800 0.149 0.000 2.550 86 G HA2 0.229 nan 3.960 nan 0.000 0.293 86 G HA3 0.229 nan 3.960 nan 0.000 0.293 86 G C -3.678 171.319 174.900 0.162 0.000 1.402 86 G CA -0.737 44.412 45.100 0.081 0.000 0.784 86 G HN -0.537 7.885 8.290 0.277 0.034 0.482 87 P HA 0.031 nan 4.420 nan 0.000 0.275 87 P C -1.845 175.506 177.300 0.086 0.000 1.228 87 P CA -0.345 62.813 63.100 0.097 0.000 0.786 87 P CB 0.574 32.280 31.700 0.010 0.000 0.927 88 Y N 1.168 121.405 120.300 -0.105 0.000 2.429 88 Y HA 0.152 nan 4.550 nan 0.000 0.342 88 Y C -0.597 175.245 175.900 -0.096 0.000 1.004 88 Y CA -1.511 56.520 58.100 -0.115 0.000 1.075 88 Y CB 4.447 42.864 38.460 -0.072 0.000 1.214 88 Y HN 0.826 9.139 8.280 0.240 0.111 0.455 89 R N 1.215 121.597 120.500 -0.197 0.000 2.308 89 R HA 0.428 nan 4.340 nan 0.000 0.305 89 R C -1.067 175.191 176.300 -0.070 0.000 1.053 89 R CA -0.818 55.133 56.100 -0.248 0.000 0.957 89 R CB 1.386 31.289 30.300 -0.662 0.000 1.022 89 R HN 0.793 8.796 8.270 -0.445 0.000 0.461 90 L N 3.968 125.163 121.223 -0.046 0.000 2.418 90 L HA -0.060 nan 4.340 nan 0.000 0.274 90 L C -1.233 175.527 176.870 -0.182 0.000 1.135 90 L CA 0.734 55.358 54.840 -0.359 0.000 0.870 90 L CB 0.183 41.804 42.059 -0.731 0.000 1.154 90 L HN 0.368 8.586 8.230 -0.021 0.000 0.462 91 R N 6.287 126.762 120.500 -0.042 0.000 2.103 91 R HA 0.152 nan 4.340 nan 0.000 0.212 91 R C -1.013 175.388 176.300 0.168 0.000 1.107 91 R CA 1.323 57.503 56.100 0.133 0.000 1.025 91 R CB 2.804 33.202 30.300 0.164 0.000 0.929 91 R HN 1.103 9.195 8.270 -0.113 0.110 0.456 92 Q N -6.773 113.113 119.800 0.143 0.000 2.804 92 Q HA 0.558 nan 4.340 nan 0.000 0.302 92 Q C -2.411 173.776 176.000 0.312 0.000 0.885 92 Q CA -0.892 55.085 55.803 0.289 0.000 0.759 92 Q CB 3.595 32.422 28.738 0.149 0.000 1.465 92 Q HN -0.496 7.796 8.270 0.036 0.000 0.432 93 F N -4.773 115.350 119.950 0.289 0.000 2.599 93 F HA 0.934 nan 4.527 nan 0.000 0.311 93 F C -2.442 173.494 175.800 0.226 0.000 1.076 93 F CA -1.553 56.567 58.000 0.201 0.000 0.937 93 F CB 3.690 42.809 39.000 0.199 0.000 1.282 93 F HN 0.211 8.567 8.300 0.095 0.000 0.460 94 H N -4.326 115.053 119.070 0.516 0.000 2.960 94 H HA 0.855 nan 4.556 nan 0.000 0.323 94 H C -2.665 172.880 175.328 0.362 0.000 1.326 94 H CA -1.457 54.787 56.048 0.327 0.000 1.124 94 H CB 3.328 33.200 29.762 0.184 0.000 1.853 94 H HN 0.546 8.866 8.280 0.067 0.000 0.536 95 L N -3.131 118.318 121.223 0.376 0.000 2.333 95 L HA 0.706 nan 4.340 nan 0.000 0.263 95 L C -1.178 175.814 176.870 0.203 0.000 1.014 95 L CA -1.173 53.876 54.840 0.348 0.000 0.820 95 L CB 3.308 45.687 42.059 0.534 0.000 1.352 95 L HN -0.077 8.429 8.230 0.461 0.000 0.421 96 H N -0.304 118.977 119.070 0.352 0.000 2.600 96 H HA 0.717 nan 4.556 nan 0.000 0.357 96 H C -1.582 173.967 175.328 0.368 0.000 1.106 96 H CA -0.738 55.428 56.048 0.197 0.000 1.193 96 H CB 3.516 33.383 29.762 0.174 0.000 1.594 96 H HN 0.511 9.013 8.280 0.370 0.000 0.526 97 W N 0.354 121.798 121.300 0.240 0.000 3.075 97 W HA 0.536 nan 4.660 nan 0.000 0.334 97 W C -2.404 174.221 176.519 0.176 0.000 1.243 97 W CA -1.333 56.104 57.345 0.153 0.000 1.170 97 W CB 1.963 31.481 29.460 0.096 0.000 1.452 97 W HN 1.033 9.483 8.180 -0.284 -0.440 0.572 98 G N -2.235 106.704 108.800 0.232 0.000 2.557 98 G HA2 0.334 nan 3.960 nan 0.000 0.302 98 G HA3 0.334 nan 3.960 nan 0.000 0.302 98 G C -0.489 174.472 174.900 0.101 0.000 1.311 98 G CA -1.866 43.228 45.100 -0.010 0.000 1.030 98 G HN -0.267 8.141 8.290 0.197 0.000 0.509 99 S N -2.491 113.275 115.700 0.109 0.000 2.527 99 S HA -0.120 nan 4.470 nan 0.000 0.222 99 S C -0.428 174.252 174.600 0.134 0.000 0.985 99 S CA 1.795 60.115 58.200 0.201 0.000 0.921 99 S CB 0.819 64.191 63.200 0.286 0.000 0.772 99 S HN -0.228 8.203 8.310 0.203 0.000 0.529 100 S N -1.866 113.852 115.700 0.030 0.000 2.596 100 S HA 0.174 nan 4.470 nan 0.000 0.270 100 S C -0.698 173.882 174.600 -0.033 0.000 1.155 100 S CA -1.209 57.022 58.200 0.051 0.000 0.827 100 S CB 2.972 66.255 63.200 0.137 0.000 1.130 100 S HN -0.982 7.155 8.310 -0.213 0.045 0.467 101 D N 0.305 120.714 120.400 0.015 0.000 2.311 101 D HA -0.200 nan 4.640 nan 0.000 0.212 101 D C 0.387 176.692 176.300 0.007 0.000 0.972 101 D CA 2.399 56.404 54.000 0.008 0.000 0.887 101 D CB -0.711 40.104 40.800 0.025 0.000 0.915 101 D HN 0.520 8.911 8.370 0.036 0.000 0.497 102 D N -4.751 115.680 120.400 0.052 0.000 2.349 102 D HA -0.128 nan 4.640 nan 0.000 0.224 102 D C -0.409 175.955 176.300 0.107 0.000 1.029 102 D CA 0.296 54.339 54.000 0.072 0.000 0.879 102 D CB -0.130 40.720 40.800 0.084 0.000 0.906 102 D HN -0.297 8.062 8.370 0.085 0.062 0.528 103 H N -5.536 113.503 119.070 -0.052 0.000 2.883 103 H HA 0.080 nan 4.556 nan 0.000 0.277 103 H C -1.086 174.182 175.328 -0.100 0.000 1.451 103 H CA -0.355 55.608 56.048 -0.142 0.000 1.157 103 H CB 1.685 31.322 29.762 -0.208 0.000 1.851 103 H HN -0.693 7.448 8.280 -0.132 0.059 0.566 104 G N -2.978 105.646 108.800 -0.292 0.000 3.211 104 G HA2 -0.212 nan 3.960 nan 0.000 0.202 104 G HA3 -0.212 nan 3.960 nan 0.000 0.202 104 G C -0.963 173.878 174.900 -0.099 0.000 1.035 104 G CA -0.109 44.867 45.100 -0.207 0.000 0.846 104 G HN 0.250 8.326 8.290 -0.356 0.000 0.464 105 S N 1.130 116.817 115.700 -0.021 0.000 2.600 105 S HA -0.061 nan 4.470 nan 0.000 0.265 105 S C 0.029 174.635 174.600 0.011 0.000 1.325 105 S CA -0.272 58.017 58.200 0.149 0.000 1.002 105 S CB 1.563 65.002 63.200 0.398 0.000 0.921 105 S HN -0.299 8.000 8.310 -0.018 0.000 0.554 106 E N 0.474 120.750 120.200 0.127 0.000 2.099 106 E HA -0.105 nan 4.350 nan 0.000 0.191 106 E C 0.945 177.505 176.600 -0.067 0.000 0.962 106 E CA 1.279 57.697 56.400 0.031 0.000 0.826 106 E CB 0.919 30.606 29.700 -0.021 0.000 0.788 106 E HN -0.149 8.583 8.360 0.224 -0.237 0.461 107 H N -0.446 118.702 119.070 0.131 0.000 2.551 107 H HA 0.078 nan 4.556 nan 0.000 0.358 107 H C -0.908 174.480 175.328 0.100 0.000 1.151 107 H CA 1.636 57.738 56.048 0.090 0.000 1.374 107 H CB 1.291 31.139 29.762 0.143 0.000 1.473 107 H HN -0.047 8.869 8.280 0.346 -0.429 0.574 108 T N -2.890 111.681 114.554 0.029 0.000 2.876 108 T HA 0.658 nan 4.350 nan 0.000 0.289 108 T C -1.908 172.652 174.700 -0.233 0.000 1.014 108 T CA -1.809 60.215 62.100 -0.125 0.000 0.986 108 T CB 2.119 70.879 68.868 -0.181 0.000 1.021 108 T HN -0.186 8.039 8.240 -0.024 0.000 0.458 109 V N 2.539 122.301 119.914 -0.254 0.000 2.378 109 V HA 0.587 nan 4.120 nan 0.000 0.288 109 V C 0.247 176.225 176.094 -0.193 0.000 1.016 109 V CA -1.411 60.729 62.300 -0.267 0.000 0.840 109 V CB 0.649 32.374 31.823 -0.162 0.000 0.994 109 V HN 0.206 8.250 8.190 -0.243 0.000 0.431 110 D N 8.975 129.257 120.400 -0.197 0.000 2.751 110 D HA -0.399 nan 4.640 nan 0.000 0.233 110 D C 0.125 176.407 176.300 -0.029 0.000 1.149 110 D CA 1.477 55.453 54.000 -0.040 0.000 0.682 110 D CB -1.603 39.210 40.800 0.020 0.000 1.068 110 D HN 1.194 9.273 8.370 -0.305 0.108 0.429 111 G N -6.557 102.186 108.800 -0.094 0.000 2.159 111 G HA2 -0.549 nan 3.960 nan 0.000 0.256 111 G HA3 -0.549 nan 3.960 nan 0.000 0.256 111 G C -0.834 173.990 174.900 -0.126 0.000 0.977 111 G CA 0.240 45.308 45.100 -0.055 0.000 0.652 111 G HN 0.322 8.458 8.290 -0.235 0.013 0.531 112 V N 1.490 121.289 119.914 -0.193 0.000 2.483 112 V HA 0.150 nan 4.120 nan 0.000 0.295 112 V C -1.146 174.722 176.094 -0.377 0.000 1.035 112 V CA -0.871 61.256 62.300 -0.288 0.000 0.896 112 V CB 1.879 33.491 31.823 -0.352 0.000 0.986 112 V HN -0.248 7.651 8.190 -0.194 0.175 0.447 113 K N 3.919 124.090 120.400 -0.382 0.000 2.221 113 K HA 0.506 nan 4.320 nan 0.000 0.243 113 K C -1.037 175.289 176.600 -0.457 0.000 0.968 113 K CA -1.255 54.836 56.287 -0.327 0.000 0.846 113 K CB 3.533 35.900 32.500 -0.223 0.000 1.141 113 K HN 0.166 8.217 8.250 -0.331 0.000 0.434 114 Y N -1.765 118.454 120.300 -0.136 0.000 2.596 114 Y HA 0.212 nan 4.550 nan 0.000 0.326 114 Y C 0.596 176.489 175.900 -0.012 0.000 1.167 114 Y CA -0.975 57.087 58.100 -0.063 0.000 1.246 114 Y CB 2.200 40.646 38.460 -0.024 0.000 1.347 114 Y HN 0.022 8.360 8.280 0.097 0.000 0.515 115 A N -0.476 122.453 122.820 0.181 0.000 2.015 115 A HA -0.150 nan 4.320 nan 0.000 0.219 115 A C -1.558 176.114 177.584 0.146 0.000 1.163 115 A CA 2.315 54.412 52.037 0.100 0.000 0.646 115 A CB 0.270 19.321 19.000 0.086 0.000 0.806 115 A HN 0.253 8.549 8.150 0.244 0.000 0.448 116 A N -6.537 116.414 122.820 0.217 0.000 2.586 116 A HA 0.464 nan 4.320 nan 0.000 0.290 116 A C -2.942 174.803 177.584 0.268 0.000 1.086 116 A CA -0.209 51.985 52.037 0.261 0.000 0.665 116 A CB 2.785 21.936 19.000 0.252 0.000 1.279 116 A HN -0.846 7.429 8.150 0.259 0.030 0.423 117 E N -1.208 119.138 120.200 0.244 0.000 2.263 117 E HA 0.811 nan 4.350 nan 0.000 0.268 117 E C -2.428 174.183 176.600 0.019 0.000 0.884 117 E CA -1.452 55.023 56.400 0.125 0.000 0.766 117 E CB 4.287 34.068 29.700 0.136 0.000 1.196 117 E HN 0.246 8.788 8.360 0.302 0.000 0.416 118 L N 6.762 127.979 121.223 -0.010 0.000 2.275 118 L HA 0.607 nan 4.340 nan 0.000 0.288 118 L C -2.259 174.643 176.870 0.053 0.000 1.046 118 L CA -0.950 53.897 54.840 0.012 0.000 0.805 118 L CB 2.041 44.112 42.059 0.020 0.000 1.193 118 L HN 1.061 9.162 8.230 -0.027 0.113 0.426 119 H N 7.376 126.447 119.070 0.001 0.000 2.587 119 H HA 0.413 nan 4.556 nan 0.000 0.325 119 H C -1.096 174.213 175.328 -0.031 0.000 1.012 119 H CA -2.251 53.772 56.048 -0.042 0.000 1.213 119 H CB 2.027 31.741 29.762 -0.079 0.000 1.431 119 H HN 0.947 9.174 8.280 -0.089 0.000 0.492 120 L N 5.213 126.526 121.223 0.149 0.000 2.255 120 L HA 0.296 nan 4.340 nan 0.000 0.289 120 L C -1.245 175.637 176.870 0.020 0.000 1.046 120 L CA -0.258 54.655 54.840 0.121 0.000 0.816 120 L CB 0.052 42.203 42.059 0.154 0.000 1.197 120 L HN 0.488 8.792 8.230 0.122 0.000 0.427 121 V N 5.465 125.389 119.914 0.017 0.000 2.406 121 V HA 0.312 nan 4.120 nan 0.000 0.272 121 V C -0.925 175.142 176.094 -0.044 0.000 1.043 121 V CA -0.642 61.697 62.300 0.065 0.000 0.915 121 V CB -0.419 31.564 31.823 0.267 0.000 0.988 121 V HN 1.137 9.273 8.190 0.091 0.109 0.466 122 H N 6.678 125.855 119.070 0.179 0.000 2.731 122 H HA 0.870 nan 4.556 nan 0.000 0.368 122 H C -1.228 174.405 175.328 0.507 0.000 1.168 122 H CA -1.652 54.550 56.048 0.256 0.000 1.181 122 H CB 3.485 33.342 29.762 0.158 0.000 1.743 122 H HN 0.634 9.098 8.280 0.307 0.000 0.547 123 W N -2.226 119.351 121.300 0.462 0.000 3.033 123 W HA 0.397 nan 4.660 nan 0.000 0.336 123 W C -2.596 173.938 176.519 0.025 0.000 1.173 123 W CA -2.479 55.090 57.345 0.373 0.000 1.185 123 W CB 2.817 32.548 29.460 0.452 0.000 1.425 123 W HN 0.859 9.167 8.180 0.213 0.000 0.536 124 N N 2.683 121.321 118.700 -0.103 0.000 2.401 124 N HA 0.337 nan 4.740 nan 0.000 0.255 124 N C -1.559 173.824 175.510 -0.212 0.000 1.110 124 N CA -2.873 49.774 53.050 -0.671 0.000 0.949 124 N CB 0.960 39.017 38.487 -0.718 0.000 1.110 124 N HN 0.219 8.771 8.380 0.287 0.000 0.490 128 Y N 1.505 121.869 120.300 0.106 0.000 2.477 128 Y HA -0.093 nan 4.550 nan 0.000 0.303 128 Y C -0.276 175.712 175.900 0.147 0.000 1.202 128 Y CA -0.130 58.037 58.100 0.112 0.000 1.282 128 Y CB -0.109 38.410 38.460 0.098 0.000 1.071 128 Y HN -0.335 7.846 8.280 -0.108 0.035 0.510 129 N N -1.398 117.481 118.700 0.299 0.000 1.861 129 N HA -0.471 nan 4.740 nan 0.000 0.216 129 N C -1.316 174.369 175.510 0.293 0.000 0.784 129 N CA 2.549 55.756 53.050 0.261 0.000 4.053 129 N CB -0.774 37.807 38.487 0.156 0.000 0.716 129 N HN -0.018 8.321 8.380 0.242 0.186 0.274 130 T N -6.200 108.432 114.554 0.131 0.000 2.901 130 T HA 0.403 nan 4.350 nan 0.000 0.293 130 T C -0.000 174.400 174.700 -0.499 0.000 1.084 130 T CA -1.747 60.265 62.100 -0.147 0.000 1.008 130 T CB 2.893 71.714 68.868 -0.078 0.000 1.170 130 T HN -0.337 7.917 8.240 0.138 0.069 0.509 131 F N 1.743 121.071 119.950 -1.037 0.000 2.134 131 F HA -0.235 nan 4.527 nan 0.000 0.299 131 F C 1.158 176.701 175.800 -0.427 0.000 1.097 131 F CA 2.553 59.935 58.000 -1.031 0.000 1.264 131 F CB 0.243 38.655 39.000 -0.980 0.000 1.001 131 F HN 0.394 8.305 8.300 -0.648 0.000 0.479 132 G N -3.285 105.325 108.800 -0.317 0.000 2.422 132 G HA2 -0.326 nan 3.960 nan 0.000 0.218 132 G HA3 -0.326 nan 3.960 nan 0.000 0.218 132 G C 1.643 176.380 174.900 -0.272 0.000 1.146 132 G CA 1.934 46.866 45.100 -0.279 0.000 0.769 132 G HN 0.233 8.412 8.290 -0.186 0.000 0.547 133 E N 1.963 122.040 120.200 -0.206 0.000 2.072 133 E HA -0.191 nan 4.350 nan 0.000 0.190 133 E C 2.571 179.031 176.600 -0.234 0.000 0.982 133 E CA 2.255 58.564 56.400 -0.152 0.000 0.803 133 E CB -0.388 29.293 29.700 -0.032 0.000 0.755 133 E HN -0.561 7.601 8.360 -0.183 0.088 0.453 134 A N 0.393 123.086 122.820 -0.211 0.000 1.978 134 A HA -0.209 nan 4.320 nan 0.000 0.220 134 A C 2.513 179.919 177.584 -0.295 0.000 1.170 134 A CA 2.876 54.796 52.037 -0.194 0.000 0.636 134 A CB -0.778 18.291 19.000 0.114 0.000 0.810 134 A HN -0.107 7.929 8.150 -0.189 0.000 0.448 135 L N -3.202 117.781 121.223 -0.400 0.000 2.265 135 L HA -0.342 nan 4.340 nan 0.000 0.215 135 L C 1.609 178.363 176.870 -0.194 0.000 1.117 135 L CA 2.304 56.960 54.840 -0.307 0.000 0.782 135 L CB -0.300 41.519 42.059 -0.401 0.000 0.914 135 L HN -0.284 7.615 8.230 -0.527 0.014 0.441 136 K N -2.882 117.383 120.400 -0.225 0.000 2.444 136 K HA -0.080 nan 4.320 nan 0.000 0.193 136 K C -0.255 176.229 176.600 -0.193 0.000 1.024 136 K CA 0.184 56.367 56.287 -0.174 0.000 1.077 136 K CB 0.481 32.884 32.500 -0.162 0.000 0.833 136 K HN -0.453 7.471 8.250 -0.272 0.163 0.517 137 Q N -0.607 119.024 119.800 -0.281 0.000 2.230 137 Q HA 0.377 nan 4.340 nan 0.000 0.253 137 Q C -1.143 174.800 176.000 -0.094 0.000 0.919 137 Q CA -3.050 52.580 55.803 -0.288 0.000 0.908 137 Q CB -0.742 27.572 28.738 -0.706 0.000 1.245 137 Q HN -0.420 7.486 8.270 -0.311 0.178 0.437 138 P HA -0.171 nan 4.420 nan 0.000 0.219 138 P C -1.280 176.068 177.300 0.080 0.000 1.146 138 P CA 2.360 65.468 63.100 0.012 0.000 0.808 138 P CB 0.214 31.849 31.700 -0.108 0.000 0.779 139 D N -7.117 113.342 120.400 0.099 0.000 2.571 139 D HA 0.056 nan 4.640 nan 0.000 0.239 139 D C 1.026 177.525 176.300 0.332 0.000 1.267 139 D CA -1.477 52.642 54.000 0.198 0.000 0.823 139 D CB -1.115 39.807 40.800 0.203 0.000 1.056 139 D HN -0.306 8.071 8.370 0.068 0.034 0.494 140 G N -0.079 108.849 108.800 0.213 0.000 2.448 140 G HA2 -0.203 nan 3.960 nan 0.000 0.219 140 G HA3 -0.203 nan 3.960 nan 0.000 0.219 140 G C -1.401 173.742 174.900 0.406 0.000 1.127 140 G CA 2.035 47.299 45.100 0.274 0.000 0.766 140 G HN -0.042 8.141 8.290 0.090 0.161 0.552 141 I N -0.571 120.177 120.570 0.297 0.000 2.646 141 I HA 0.490 nan 4.170 nan 0.000 0.299 141 I C -2.685 173.461 176.117 0.047 0.000 1.036 141 I CA -1.724 59.743 61.300 0.278 0.000 1.074 141 I CB 3.830 41.895 38.000 0.107 0.000 1.258 141 I HN -0.301 7.993 8.210 0.170 0.019 0.430 142 A N 5.119 127.936 122.820 -0.005 0.000 2.343 142 A HA 0.789 nan 4.320 nan 0.000 0.308 142 A C -2.143 175.273 177.584 -0.281 0.000 1.092 142 A CA -1.518 50.306 52.037 -0.354 0.000 0.751 142 A CB 2.431 20.997 19.000 -0.724 0.000 1.203 142 A HN 0.630 8.814 8.150 0.250 0.115 0.452 143 V N 4.395 123.981 119.914 -0.548 0.000 2.448 143 V HA 0.518 nan 4.120 nan 0.000 0.295 143 V C -1.172 174.689 176.094 -0.387 0.000 1.025 143 V CA -0.914 61.086 62.300 -0.500 0.000 0.859 143 V CB 2.477 33.664 31.823 -1.060 0.000 0.988 143 V HN 0.189 7.953 8.190 -0.711 0.000 0.431 144 V N 7.461 127.248 119.914 -0.212 0.000 2.385 144 V HA 0.477 nan 4.120 nan 0.000 0.269 144 V C -0.547 175.476 176.094 -0.119 0.000 1.043 144 V CA -1.282 60.838 62.300 -0.300 0.000 0.906 144 V CB 0.389 31.969 31.823 -0.405 0.000 0.995 144 V HN 0.359 8.523 8.190 -0.044 0.000 0.467 145 G N 7.550 116.314 108.800 -0.061 0.000 2.343 145 G HA2 0.884 nan 3.960 nan 0.000 0.319 145 G HA3 0.884 nan 3.960 nan 0.000 0.319 145 G C -3.215 171.568 174.900 -0.196 0.000 1.126 145 G CA -1.648 43.482 45.100 0.050 0.000 0.889 145 G HN 1.161 9.262 8.290 -0.112 0.121 0.457 146 I N 2.629 123.074 120.570 -0.207 0.000 2.582 146 I HA 0.573 nan 4.170 nan 0.000 0.292 146 I C -2.367 173.583 176.117 -0.278 0.000 1.066 146 I CA -2.041 59.095 61.300 -0.273 0.000 1.053 146 I CB 3.946 41.851 38.000 -0.158 0.000 1.241 146 I HN 0.766 8.933 8.210 -0.072 0.000 0.421 147 F N 5.344 125.229 119.950 -0.109 0.000 2.375 147 F HA 0.533 nan 4.527 nan 0.000 0.333 147 F C -1.058 174.633 175.800 -0.181 0.000 1.104 147 F CA -0.877 57.003 58.000 -0.200 0.000 1.149 147 F CB 0.979 39.592 39.000 -0.645 0.000 1.190 147 F HN 0.280 8.469 8.300 -0.185 0.000 0.533 148 L N 1.448 122.746 121.223 0.125 0.000 2.313 148 L HA 0.642 nan 4.340 nan 0.000 0.283 148 L C -1.960 174.996 176.870 0.143 0.000 1.013 148 L CA -0.675 54.192 54.840 0.046 0.000 0.816 148 L CB 1.747 43.791 42.059 -0.025 0.000 1.236 148 L HN 0.606 8.972 8.230 0.226 0.000 0.419 149 K N 3.059 123.528 120.400 0.116 0.000 2.259 149 K HA 0.418 nan 4.320 nan 0.000 0.249 149 K C -1.847 174.806 176.600 0.087 0.000 0.942 149 K CA -2.445 53.952 56.287 0.184 0.000 0.816 149 K CB 3.916 36.550 32.500 0.225 0.000 1.155 149 K HN 0.791 9.068 8.250 0.046 0.000 0.428 150 I N 2.784 123.400 120.570 0.077 0.000 2.556 150 I HA 0.145 nan 4.170 nan 0.000 0.284 150 I C 0.218 176.360 176.117 0.042 0.000 1.114 150 I CA -0.384 60.945 61.300 0.048 0.000 1.418 150 I CB -1.490 36.533 38.000 0.039 0.000 1.394 150 I HN 0.363 8.627 8.210 0.089 0.000 0.552 151 G N 5.998 114.819 108.800 0.035 0.000 2.619 151 G HA2 0.092 nan 3.960 nan 0.000 0.146 151 G HA3 0.092 nan 3.960 nan 0.000 0.146 151 G C -1.983 172.935 174.900 0.030 0.000 1.192 151 G CA -0.045 45.073 45.100 0.031 0.000 1.063 151 G HN 0.627 8.829 8.290 0.034 0.108 0.538 152 R N 1.329 121.846 120.500 0.029 0.000 2.582 152 R HA 0.026 nan 4.340 nan 0.000 0.271 152 R C 0.121 176.445 176.300 0.041 0.000 1.078 152 R CA -1.578 54.541 56.100 0.032 0.000 1.127 152 R CB 0.204 30.521 30.300 0.029 0.000 1.038 152 R HN 0.027 8.313 8.270 0.027 0.000 0.500 153 E N 1.007 121.237 120.200 0.050 0.000 2.414 153 E HA -0.097 nan 4.350 nan 0.000 0.263 153 E C -0.771 175.878 176.600 0.080 0.000 1.000 153 E CA 0.851 57.293 56.400 0.071 0.000 0.914 153 E CB 0.628 30.370 29.700 0.069 0.000 0.948 153 E HN 0.204 8.591 8.360 0.045 0.000 0.444 154 K N 7.858 128.327 120.400 0.114 0.000 2.292 154 K HA 0.195 nan 4.320 nan 0.000 0.270 154 K C 0.439 177.145 176.600 0.178 0.000 1.062 154 K CA -1.889 54.473 56.287 0.126 0.000 0.916 154 K CB 0.366 32.929 32.500 0.104 0.000 1.166 154 K HN 0.215 8.907 8.250 0.142 -0.356 0.458 155 G N 5.514 114.393 108.800 0.132 0.000 2.476 155 G HA2 -0.373 nan 3.960 nan 0.000 0.218 155 G HA3 -0.373 nan 3.960 nan 0.000 0.218 155 G C 0.438 175.444 174.900 0.176 0.000 1.164 155 G CA 2.384 47.562 45.100 0.130 0.000 0.768 155 G HN 0.526 8.877 8.290 0.101 0.000 0.560 156 E N 0.455 120.771 120.200 0.193 0.000 2.153 156 E HA -0.312 nan 4.350 nan 0.000 0.194 156 E C 2.189 179.045 176.600 0.427 0.000 0.988 156 E CA 2.457 59.011 56.400 0.256 0.000 0.811 156 E CB -0.395 29.410 29.700 0.174 0.000 0.746 156 E HN 0.022 8.476 8.360 0.156 0.000 0.466 157 F N 0.155 120.227 119.950 0.202 0.000 2.293 157 F HA -0.261 nan 4.527 nan 0.000 0.300 157 F C 1.004 176.896 175.800 0.152 0.000 1.086 157 F CA 1.513 59.632 58.000 0.198 0.000 1.375 157 F CB 0.538 39.612 39.000 0.124 0.000 1.045 157 F HN -0.626 7.814 8.300 0.427 0.116 0.516 158 Q N -0.264 119.644 119.800 0.179 0.000 2.170 158 Q HA -0.332 nan 4.340 nan 0.000 0.203 158 Q C 1.931 177.946 176.000 0.025 0.000 0.976 158 Q CA 2.761 58.590 55.803 0.044 0.000 0.858 158 Q CB -1.060 27.727 28.738 0.082 0.000 0.907 158 Q HN -0.369 7.922 8.270 0.259 0.134 0.433 159 I N -1.110 119.541 120.570 0.135 0.000 2.151 159 I HA -0.499 nan 4.170 nan 0.000 0.243 159 I C 1.560 177.749 176.117 0.120 0.000 1.080 159 I CA 3.490 64.892 61.300 0.170 0.000 1.339 159 I CB -0.385 37.825 38.000 0.349 0.000 1.039 159 I HN -0.731 7.589 8.210 0.210 0.017 0.409 160 L N -1.561 119.658 121.223 -0.008 0.000 2.005 160 L HA -0.304 nan 4.340 nan 0.000 0.207 160 L C 2.199 178.888 176.870 -0.301 0.000 1.072 160 L CA 2.910 57.609 54.840 -0.235 0.000 0.744 160 L CB -0.058 41.778 42.059 -0.372 0.000 0.895 160 L HN -0.900 7.347 8.230 0.033 0.002 0.433 161 L N -1.523 119.473 121.223 -0.378 0.000 2.079 161 L HA -0.455 nan 4.340 nan 0.000 0.210 161 L C 2.685 179.453 176.870 -0.171 0.000 1.081 161 L CA 2.863 57.509 54.840 -0.323 0.000 0.752 161 L CB -0.688 41.177 42.059 -0.323 0.000 0.896 161 L HN -0.382 7.572 8.230 -0.459 0.000 0.433 162 D N -1.035 119.308 120.400 -0.095 0.000 2.310 162 D HA -0.148 nan 4.640 nan 0.000 0.212 162 D C 1.140 177.423 176.300 -0.029 0.000 0.965 162 D CA 2.733 56.709 54.000 -0.041 0.000 0.879 162 D CB -0.600 40.200 40.800 0.001 0.000 0.921 162 D HN 0.485 8.689 8.370 -0.085 0.115 0.510 163 A N -2.068 120.728 122.820 -0.039 0.000 2.147 163 A HA 0.126 nan 4.320 nan 0.000 0.211 163 A C 1.411 178.939 177.584 -0.092 0.000 1.160 163 A CA 1.653 53.673 52.037 -0.028 0.000 0.781 163 A CB 0.151 19.171 19.000 0.032 0.000 0.842 163 A HN -0.183 7.747 8.150 -0.074 0.175 0.475 164 L N -2.037 119.104 121.223 -0.137 0.000 2.187 164 L HA -0.371 nan 4.340 nan 0.000 0.213 164 L C 1.782 178.606 176.870 -0.076 0.000 1.100 164 L CA 2.295 57.054 54.840 -0.135 0.000 0.765 164 L CB -0.738 41.217 42.059 -0.173 0.000 0.904 164 L HN -0.643 7.388 8.230 -0.157 0.105 0.437 165 D N -1.238 119.130 120.400 -0.054 0.000 2.263 165 D HA -0.209 nan 4.640 nan 0.000 0.208 165 D C 1.747 178.041 176.300 -0.010 0.000 0.971 165 D CA 3.245 57.232 54.000 -0.022 0.000 0.867 165 D CB -0.495 40.296 40.800 -0.014 0.000 0.929 165 D HN 0.178 8.480 8.370 -0.061 0.032 0.492 166 K N -3.362 117.026 120.400 -0.021 0.000 2.365 166 K HA -0.109 nan 4.320 nan 0.000 0.197 166 K C 0.242 176.831 176.600 -0.017 0.000 1.042 166 K CA 0.845 57.123 56.287 -0.014 0.000 0.987 166 K CB 0.877 33.369 32.500 -0.014 0.000 0.779 166 K HN -0.293 7.796 8.250 -0.033 0.141 0.484 167 I N -6.452 114.102 120.570 -0.027 0.000 2.998 167 I HA 0.297 nan 4.170 nan 0.000 0.338 167 I C -0.493 175.630 176.117 0.010 0.000 1.413 167 I CA -1.830 59.457 61.300 -0.022 0.000 0.880 167 I CB -0.141 37.823 38.000 -0.059 0.000 2.051 167 I HN -0.641 7.377 8.210 -0.038 0.169 0.561 168 K N 1.240 121.668 120.400 0.045 0.000 2.147 168 K HA -0.266 nan 4.320 nan 0.000 0.205 168 K C -0.966 175.755 176.600 0.202 0.000 1.049 168 K CA 2.519 58.878 56.287 0.119 0.000 0.936 168 K CB 0.487 33.087 32.500 0.168 0.000 0.722 168 K HN 0.250 8.522 8.250 0.037 0.000 0.446 169 T N -9.244 105.392 114.554 0.137 0.000 2.942 169 T HA 0.385 nan 4.350 nan 0.000 0.289 169 T C -1.167 173.574 174.700 0.067 0.000 1.044 169 T CA -3.514 58.665 62.100 0.132 0.000 1.023 169 T CB 3.093 72.002 68.868 0.069 0.000 1.123 169 T HN -0.982 7.291 8.240 0.084 0.017 0.512 170 K N 2.153 122.589 120.400 0.060 0.000 2.491 170 K HA -0.532 nan 4.320 nan 0.000 0.279 170 K C 1.198 177.795 176.600 -0.004 0.000 1.026 170 K CA 1.320 57.618 56.287 0.019 0.000 1.070 170 K CB 0.014 32.517 32.500 0.006 0.000 0.887 170 K HN -0.030 8.272 8.250 0.087 0.000 0.481 171 G N 7.032 115.822 108.800 -0.017 0.000 2.194 171 G HA2 -0.370 nan 3.960 nan 0.000 0.236 171 G HA3 -0.370 nan 3.960 nan 0.000 0.236 171 G C -0.353 174.533 174.900 -0.024 0.000 0.987 171 G CA 0.037 45.122 45.100 -0.025 0.000 0.635 171 G HN 0.961 9.128 8.290 -0.020 0.111 0.520 172 K N 1.794 122.184 120.400 -0.017 0.000 2.154 172 K HA 0.155 nan 4.320 nan 0.000 0.264 172 K C -1.367 175.212 176.600 -0.036 0.000 1.008 172 K CA -0.647 55.628 56.287 -0.020 0.000 0.937 172 K CB 1.129 33.623 32.500 -0.009 0.000 1.002 172 K HN -0.283 7.901 8.250 -0.008 0.060 0.469 173 E N 0.273 120.450 120.200 -0.039 0.000 2.390 173 E HA 0.652 nan 4.350 nan 0.000 0.277 173 E C -2.102 174.472 176.600 -0.043 0.000 0.939 173 E CA -1.194 55.175 56.400 -0.052 0.000 0.769 173 E CB 3.774 33.445 29.700 -0.049 0.000 1.251 173 E HN -0.051 8.291 8.360 -0.030 0.000 0.450 174 A N 2.388 125.179 122.820 -0.049 0.000 2.604 174 A HA 0.502 nan 4.320 nan 0.000 0.295 174 A C -3.392 174.188 177.584 -0.007 0.000 1.067 174 A CA -2.085 49.938 52.037 -0.023 0.000 0.683 174 A CB 2.241 21.232 19.000 -0.014 0.000 1.281 174 A HN 0.458 8.566 8.150 -0.070 0.000 0.407 175 P HA 0.135 nan 4.420 nan 0.000 0.268 175 P C -2.255 175.095 177.300 0.083 0.000 1.204 175 P CA 0.295 63.403 63.100 0.014 0.000 0.768 175 P CB 0.087 31.787 31.700 0.000 0.000 0.842 176 F N 4.000 123.866 119.950 -0.139 0.000 2.828 176 F HA 0.104 nan 4.527 nan 0.000 0.355 176 F C -2.753 172.955 175.800 -0.153 0.000 1.200 176 F CA -0.520 57.386 58.000 -0.157 0.000 1.062 176 F CB 2.614 41.470 39.000 -0.240 0.000 1.351 176 F HN -0.043 8.173 8.300 0.048 0.114 0.504 177 N N 3.674 122.157 118.700 -0.361 0.000 2.457 177 N HA 0.272 nan 4.740 nan 0.000 0.290 177 N C -1.595 173.738 175.510 -0.295 0.000 1.232 177 N CA -1.326 51.530 53.050 -0.325 0.000 0.852 177 N CB 1.509 39.855 38.487 -0.234 0.000 1.313 177 N HN -0.174 7.991 8.380 -0.358 0.000 0.522 178 H N -2.900 116.114 119.070 -0.092 0.000 2.604 178 H HA -0.433 nan 4.556 nan 0.000 0.324 178 H C -1.504 173.846 175.328 0.036 0.000 1.068 178 H CA 1.398 57.432 56.048 -0.024 0.000 1.091 178 H CB -2.125 27.615 29.762 -0.036 0.000 1.611 178 H HN 0.556 8.437 8.280 -0.665 0.000 0.387 179 F N 2.079 122.023 119.950 -0.011 0.000 2.557 179 F HA 0.092 nan 4.527 nan 0.000 0.316 179 F C -2.768 173.185 175.800 0.254 0.000 1.141 179 F CA -0.780 57.276 58.000 0.093 0.000 0.922 179 F CB 2.672 41.732 39.000 0.099 0.000 1.194 179 F HN -0.516 7.900 8.300 0.192 0.000 0.443 180 D N 7.526 127.711 120.400 -0.358 0.000 2.454 180 D HA 0.410 nan 4.640 nan 0.000 0.225 180 D C -0.943 175.108 176.300 -0.414 0.000 1.081 180 D CA -4.332 49.556 54.000 -0.187 0.000 0.864 180 D CB 1.222 41.950 40.800 -0.120 0.000 1.040 180 D HN 0.092 8.162 8.370 -0.500 0.000 0.517 181 P HA -0.152 nan 4.420 nan 0.000 0.221 181 P C 0.748 177.882 177.300 -0.277 0.000 1.145 181 P CA 1.617 64.694 63.100 -0.038 0.000 0.795 181 P CB 0.075 31.838 31.700 0.105 0.000 0.775 182 S N -1.119 114.334 115.700 -0.413 0.000 2.474 182 S HA -0.201 nan 4.470 nan 0.000 0.235 182 S C 2.295 176.521 174.600 -0.623 0.000 0.997 182 S CA 2.567 60.126 58.200 -1.070 0.000 0.949 182 S CB -0.132 62.574 63.200 -0.823 0.000 0.766 182 S HN 0.068 8.568 8.310 -0.113 -0.258 0.517 183 C N -1.327 117.764 119.300 -0.348 0.000 2.437 183 C HA -0.014 nan 4.460 nan 0.000 0.283 183 C C 0.833 175.784 174.990 -0.064 0.000 1.424 183 C CA 1.073 59.978 59.018 -0.188 0.000 1.782 183 C CB -1.417 26.206 27.740 -0.196 0.000 1.833 183 C HN 0.195 8.063 8.230 -0.362 0.145 0.532 184 L N -1.810 119.397 121.223 -0.026 0.000 2.592 184 L HA 0.110 nan 4.340 nan 0.000 0.227 184 L C -0.276 176.769 176.870 0.291 0.000 1.127 184 L CA -0.329 54.590 54.840 0.132 0.000 0.884 184 L CB -0.150 42.006 42.059 0.161 0.000 1.065 184 L HN -0.663 7.311 8.230 -0.138 0.173 0.457 185 F N 0.944 120.908 119.950 0.023 0.000 2.443 185 F HA 0.052 nan 4.527 nan 0.000 0.353 185 F C -0.949 174.866 175.800 0.026 0.000 1.101 185 F CA -3.830 54.198 58.000 0.047 0.000 1.226 185 F CB -1.200 37.856 39.000 0.092 0.000 1.140 185 F HN -0.651 7.531 8.300 0.167 0.219 0.557 186 P HA 0.063 nan 4.420 nan 0.000 0.274 186 P C -1.565 175.783 177.300 0.080 0.000 1.246 186 P CA -0.720 62.436 63.100 0.093 0.000 0.795 186 P CB 0.667 32.394 31.700 0.044 0.000 1.006 187 A N -0.501 122.339 122.820 0.033 0.000 1.877 187 A HA -0.173 nan 4.320 nan 0.000 0.216 187 A C 0.539 178.110 177.584 -0.022 0.000 1.186 187 A CA 1.562 53.602 52.037 0.004 0.000 0.620 187 A CB 0.077 19.070 19.000 -0.011 0.000 0.822 187 A HN 0.578 8.792 8.150 0.025 -0.050 0.443 188 C N -0.763 118.520 119.300 -0.029 0.000 2.629 188 C HA 0.016 nan 4.460 nan 0.000 0.410 188 C C 0.230 175.199 174.990 -0.035 0.000 1.339 188 C CA 0.513 59.498 59.018 -0.056 0.000 1.810 188 C CB -0.622 27.069 27.740 -0.081 0.000 2.549 188 C HN -0.433 8.072 8.230 -0.020 -0.287 0.589 189 R N 5.169 125.635 120.500 -0.056 0.000 2.359 189 R HA 0.169 nan 4.340 nan 0.000 0.231 189 R C -1.109 175.293 176.300 0.170 0.000 0.913 189 R CA -1.691 54.405 56.100 -0.007 0.000 1.075 189 R CB 0.024 30.148 30.300 -0.295 0.000 1.087 189 R HN 0.403 8.621 8.270 -0.086 0.000 0.515 190 D N 0.669 121.094 120.400 0.042 0.000 2.506 190 D HA -0.096 nan 4.640 nan 0.000 0.234 190 D C -0.763 175.618 176.300 0.134 0.000 1.143 190 D CA 2.111 56.122 54.000 0.018 0.000 0.871 190 D CB 0.218 40.823 40.800 -0.326 0.000 1.190 190 D HN -0.815 7.469 8.370 -0.055 0.053 0.459 191 Y N -3.230 117.117 120.300 0.079 0.000 2.638 191 Y HA 0.792 nan 4.550 nan 0.000 0.335 191 Y C -2.364 173.550 175.900 0.023 0.000 1.155 191 Y CA -1.946 56.174 58.100 0.033 0.000 1.046 191 Y CB 3.078 41.644 38.460 0.177 0.000 1.303 191 Y HN 0.484 8.675 8.280 -0.148 0.000 0.460 192 W N -1.886 119.636 121.300 0.370 0.000 2.639 192 W HA 0.624 nan 4.660 nan 0.000 0.347 192 W C -1.453 175.275 176.519 0.348 0.000 1.067 192 W CA -1.439 56.037 57.345 0.219 0.000 1.218 192 W CB 3.699 33.268 29.460 0.183 0.000 1.393 192 W HN 0.561 9.121 8.180 0.634 0.000 0.557 193 T N 2.239 117.106 114.554 0.522 0.000 2.916 193 T HA 0.791 nan 4.350 nan 0.000 0.305 193 T C -2.584 172.373 174.700 0.429 0.000 1.119 193 T CA -1.476 60.884 62.100 0.434 0.000 1.008 193 T CB 2.216 71.310 68.868 0.377 0.000 1.129 193 T HN 0.871 9.368 8.240 0.428 0.000 0.480 194 Y N 2.354 122.786 120.300 0.220 0.000 2.702 194 Y HA 0.455 nan 4.550 nan 0.000 0.336 194 Y C -3.071 172.988 175.900 0.265 0.000 1.203 194 Y CA -1.226 56.990 58.100 0.194 0.000 1.072 194 Y CB 1.709 40.241 38.460 0.119 0.000 1.327 194 Y HN -0.119 8.276 8.280 0.192 0.000 0.456 195 H N 1.843 120.974 119.070 0.102 0.000 2.517 195 H HA 0.572 nan 4.556 nan 0.000 0.317 195 H C -1.308 174.076 175.328 0.093 0.000 1.080 195 H CA -0.386 55.676 56.048 0.024 0.000 1.301 195 H CB 1.904 31.712 29.762 0.077 0.000 1.425 195 H HN 0.659 9.194 8.280 0.424 0.000 0.471 196 G N 5.245 113.690 108.800 -0.592 0.000 3.003 196 G HA2 0.480 nan 3.960 nan 0.000 0.243 196 G HA3 0.480 nan 3.960 nan 0.000 0.243 196 G C -2.858 171.926 174.900 -0.193 0.000 1.176 196 G CA 0.103 45.079 45.100 -0.206 0.000 0.812 196 G HN 0.815 8.614 8.290 -0.640 0.108 0.584 197 S N -1.383 114.392 115.700 0.126 0.000 2.740 197 S HA 0.770 nan 4.470 nan 0.000 0.300 197 S C -0.858 173.842 174.600 0.168 0.000 1.147 197 S CA -1.970 56.286 58.200 0.095 0.000 0.871 197 S CB 3.091 66.366 63.200 0.125 0.000 1.173 197 S HN -0.300 8.187 8.310 0.295 0.000 0.510 198 F N 0.259 120.271 119.950 0.102 0.000 2.471 198 F HA -0.006 nan 4.527 nan 0.000 0.353 198 F C 0.277 176.182 175.800 0.174 0.000 1.113 198 F CA 1.627 59.705 58.000 0.130 0.000 1.262 198 F CB 1.418 40.426 39.000 0.013 0.000 1.146 198 F HN -0.233 8.257 8.300 0.317 0.000 0.578 199 T N -5.033 109.784 114.554 0.437 0.000 3.219 199 T HA 0.018 nan 4.350 nan 0.000 0.249 199 T C -1.386 173.515 174.700 0.335 0.000 1.099 199 T CA 0.021 62.339 62.100 0.363 0.000 0.988 199 T CB -0.138 68.923 68.868 0.322 0.000 0.999 199 T HN 0.181 8.729 8.240 0.513 0.000 0.550 200 T N -3.329 111.297 114.554 0.120 0.000 2.909 200 T HA 0.559 nan 4.350 nan 0.000 0.299 200 T C -2.343 171.889 174.700 -0.781 0.000 1.073 200 T CA -3.583 58.250 62.100 -0.445 0.000 0.999 200 T CB 1.844 70.591 68.868 -0.201 0.000 1.098 200 T HN -0.689 7.599 8.240 0.227 0.088 0.477 201 P HA 0.129 nan 4.420 nan 0.000 0.266 201 P C -1.740 174.975 177.300 -0.976 0.000 1.193 201 P CA -1.186 61.124 63.100 -1.316 0.000 0.770 201 P CB -0.307 30.332 31.700 -1.767 0.000 0.836 202 P HA 0.042 nan 4.420 nan 0.000 0.247 202 P C -0.852 176.097 177.300 -0.585 0.000 1.225 202 P CA -0.289 62.068 63.100 -1.238 0.000 0.768 202 P CB -0.102 30.989 31.700 -1.015 0.000 1.020 203 C N -2.716 116.366 119.300 -0.364 0.000 4.356 203 C HA -0.339 nan 4.460 nan 0.000 0.296 203 C C 0.028 175.040 174.990 0.037 0.000 1.424 203 C CA -0.037 58.945 59.018 -0.060 0.000 2.000 203 C CB -2.965 24.763 27.740 -0.019 0.000 1.262 203 C HN -0.189 7.627 8.230 -0.426 0.158 0.789 204 E N -0.672 119.555 120.200 0.045 0.000 2.465 204 E HA -0.166 nan 4.350 nan 0.000 0.260 204 E C -0.108 176.575 176.600 0.138 0.000 0.980 204 E CA 0.729 57.177 56.400 0.079 0.000 0.927 204 E CB 0.655 30.388 29.700 0.054 0.000 0.934 204 E HN -0.030 8.297 8.360 -0.028 0.016 0.459 205 E N 5.102 125.358 120.200 0.093 0.000 2.110 205 E HA 0.084 nan 4.350 nan 0.000 0.300 205 E C -0.535 176.149 176.600 0.141 0.000 1.278 205 E CA -0.280 56.167 56.400 0.079 0.000 1.365 205 E CB -1.679 28.093 29.700 0.120 0.000 1.283 205 E HN 0.511 8.918 8.360 0.078 0.000 0.490 206 C N -4.515 114.836 119.300 0.084 0.000 3.115 206 C HA 0.459 nan 4.460 nan 0.000 0.277 206 C C -0.920 174.075 174.990 0.008 0.000 1.460 206 C CA -2.343 56.739 59.018 0.107 0.000 1.789 206 C CB 0.281 28.056 27.740 0.059 0.000 2.674 206 C HN -0.069 8.130 8.230 0.046 0.059 0.582 207 I N 1.148 121.615 120.570 -0.171 0.000 2.404 207 I HA 0.548 nan 4.170 nan 0.000 0.293 207 I C -1.764 174.149 176.117 -0.340 0.000 0.992 207 I CA -0.944 60.119 61.300 -0.396 0.000 1.149 207 I CB 2.521 40.035 38.000 -0.809 0.000 1.315 207 I HN -0.370 7.703 8.210 -0.228 0.000 0.446 208 V N 5.829 125.547 119.914 -0.327 0.000 2.333 208 V HA 0.419 nan 4.120 nan 0.000 0.274 208 V C -1.152 174.679 176.094 -0.439 0.000 1.028 208 V CA -0.873 61.286 62.300 -0.235 0.000 0.851 208 V CB 0.312 32.029 31.823 -0.178 0.000 1.000 208 V HN 0.452 8.443 8.190 -0.332 0.000 0.456 209 W N 8.038 129.094 121.300 -0.406 0.000 2.365 209 W HA 0.493 nan 4.660 nan 0.000 0.316 209 W C -1.176 175.193 176.519 -0.251 0.000 1.164 209 W CA -0.840 56.266 57.345 -0.399 0.000 1.204 209 W CB 1.844 30.945 29.460 -0.599 0.000 1.213 209 W HN 1.034 9.108 8.180 -0.178 0.000 0.539 210 L N 2.478 123.670 121.223 -0.050 0.000 2.401 210 L HA 0.552 nan 4.340 nan 0.000 0.263 210 L C -1.666 175.176 176.870 -0.047 0.000 1.004 210 L CA -0.809 53.936 54.840 -0.159 0.000 0.881 210 L CB 1.065 42.750 42.059 -0.623 0.000 1.219 210 L HN 1.003 9.162 8.230 -0.119 0.000 0.441 211 L N 3.262 124.597 121.223 0.187 0.000 2.265 211 L HA 0.615 nan 4.340 nan 0.000 0.289 211 L C -0.917 176.137 176.870 0.306 0.000 1.033 211 L CA -1.505 53.440 54.840 0.175 0.000 0.814 211 L CB -0.072 42.113 42.059 0.210 0.000 1.203 211 L HN 0.608 9.044 8.230 0.343 0.000 0.423 212 L N 3.815 125.100 121.223 0.103 0.000 2.397 212 L HA -0.061 nan 4.340 nan 0.000 0.271 212 L C -0.398 176.586 176.870 0.191 0.000 1.148 212 L CA 0.469 55.383 54.840 0.122 0.000 0.825 212 L CB -0.305 41.764 42.059 0.017 0.000 1.117 212 L HN 0.509 8.705 8.230 -0.057 0.000 0.456 213 K N 2.517 122.882 120.400 -0.058 0.000 2.062 213 K HA -0.269 nan 4.320 nan 0.000 0.205 213 K C -0.104 176.512 176.600 0.027 0.000 1.051 213 K CA 2.212 58.386 56.287 -0.189 0.000 0.941 213 K CB 0.566 32.656 32.500 -0.682 0.000 0.719 213 K HN 0.131 8.316 8.250 -0.108 0.000 0.440 214 E N -1.151 119.032 120.200 -0.028 0.000 2.259 214 E HA 0.233 nan 4.350 nan 0.000 0.281 214 E C -1.944 174.666 176.600 0.017 0.000 1.037 214 E CA -2.658 53.735 56.400 -0.013 0.000 0.854 214 E CB 0.786 30.464 29.700 -0.038 0.000 1.051 214 E HN -0.082 8.242 8.360 -0.060 0.000 0.409 215 P HA 0.113 nan 4.420 nan 0.000 0.276 215 P C -1.741 175.554 177.300 -0.008 0.000 1.244 215 P CA -0.744 62.334 63.100 -0.035 0.000 0.801 215 P CB 0.895 32.538 31.700 -0.095 0.000 1.006 216 M N 2.140 121.729 119.600 -0.018 0.000 2.264 216 M HA 0.327 nan 4.480 nan 0.000 0.352 216 M C -1.140 175.139 176.300 -0.034 0.000 1.173 216 M CA -0.388 54.897 55.300 -0.025 0.000 1.075 216 M CB 2.971 35.538 32.600 -0.056 0.000 1.621 216 M HN 0.777 9.052 8.290 -0.026 0.000 0.457 217 T N 1.089 115.630 114.554 -0.021 0.000 2.907 217 T HA 0.495 nan 4.350 nan 0.000 0.284 217 T C -1.499 173.177 174.700 -0.040 0.000 1.004 217 T CA -1.740 60.354 62.100 -0.011 0.000 1.063 217 T CB 1.198 70.075 68.868 0.014 0.000 0.992 217 T HN 0.070 8.303 8.240 -0.012 0.000 0.483 218 V N 2.654 122.550 119.914 -0.031 0.000 3.114 218 V HA 0.705 nan 4.120 nan 0.000 0.308 218 V C -1.745 174.368 176.094 0.032 0.000 1.168 218 V CA -2.397 59.890 62.300 -0.022 0.000 1.015 218 V CB 4.379 36.124 31.823 -0.130 0.000 1.050 218 V HN 0.731 8.916 8.190 -0.008 0.000 0.433 219 S N 4.131 119.869 115.700 0.063 0.000 2.652 219 S HA 0.485 nan 4.470 nan 0.000 0.270 219 S C 1.121 175.753 174.600 0.055 0.000 1.243 219 S CA -0.660 57.573 58.200 0.055 0.000 0.999 219 S CB 1.929 65.162 63.200 0.055 0.000 0.973 219 S HN 0.149 8.785 8.310 0.091 -0.271 0.544 220 S N 2.173 117.898 115.700 0.041 0.000 2.382 220 S HA -0.280 nan 4.470 nan 0.000 0.228 220 S C 1.431 176.050 174.600 0.031 0.000 1.027 220 S CA 3.740 61.961 58.200 0.035 0.000 0.991 220 S CB -0.515 62.702 63.200 0.028 0.000 0.823 220 S HN 0.591 8.923 8.310 0.037 0.000 0.469 221 D N 0.669 121.088 120.400 0.032 0.000 2.178 221 D HA -0.220 nan 4.640 nan 0.000 0.202 221 D C 2.163 178.476 176.300 0.023 0.000 0.974 221 D CA 3.492 57.505 54.000 0.023 0.000 0.841 221 D CB -0.521 40.293 40.800 0.023 0.000 0.953 221 D HN 0.100 8.474 8.370 0.036 0.018 0.478 222 Q N -0.336 119.498 119.800 0.057 0.000 2.046 222 Q HA -0.273 nan 4.340 nan 0.000 0.200 222 Q C 2.597 178.638 176.000 0.069 0.000 0.975 222 Q CA 2.841 58.698 55.803 0.091 0.000 0.836 222 Q CB 0.157 29.025 28.738 0.217 0.000 0.896 222 Q HN -0.805 7.415 8.270 0.068 0.090 0.428 223 M N -1.527 118.112 119.600 0.065 0.000 2.159 223 M HA -0.268 nan 4.480 nan 0.000 0.263 223 M C 2.202 178.462 176.300 -0.068 0.000 1.063 223 M CA 1.510 56.815 55.300 0.008 0.000 1.110 223 M CB -0.846 31.768 32.600 0.023 0.000 1.374 223 M HN -0.217 8.118 8.290 0.075 0.000 0.411 224 A N -1.375 121.422 122.820 -0.038 0.000 1.972 224 A HA -0.288 nan 4.320 nan 0.000 0.219 224 A C 1.196 178.722 177.584 -0.097 0.000 1.169 224 A CA 2.842 54.849 52.037 -0.051 0.000 0.635 224 A CB -0.769 18.218 19.000 -0.021 0.000 0.810 224 A HN 0.052 8.196 8.150 -0.009 0.000 0.446 225 K N -1.882 118.454 120.400 -0.106 0.000 2.057 225 K HA -0.207 nan 4.320 nan 0.000 0.207 225 K C 1.842 178.299 176.600 -0.237 0.000 1.049 225 K CA 2.028 58.229 56.287 -0.143 0.000 0.931 225 K CB -0.322 32.100 32.500 -0.130 0.000 0.714 225 K HN -0.793 7.295 8.250 -0.073 0.118 0.440 226 L N -1.439 119.586 121.223 -0.331 0.000 2.042 226 L HA -0.359 nan 4.340 nan 0.000 0.210 226 L C 2.430 178.946 176.870 -0.590 0.000 1.076 226 L CA 3.036 57.514 54.840 -0.604 0.000 0.749 226 L CB -0.238 41.288 42.059 -0.889 0.000 0.893 226 L HN -0.596 7.478 8.230 -0.260 0.000 0.432 227 R N -3.768 116.506 120.500 -0.377 0.000 2.357 227 R HA -0.246 nan 4.340 nan 0.000 0.202 227 R C 0.908 177.125 176.300 -0.138 0.000 1.047 227 R CA 1.960 57.988 56.100 -0.120 0.000 1.034 227 R CB -0.474 29.815 30.300 -0.019 0.000 0.875 227 R HN -0.567 7.503 8.270 -0.333 0.000 0.473 228 S N -2.238 113.334 115.700 -0.214 0.000 2.603 228 S HA -0.113 nan 4.470 nan 0.000 0.220 228 S C 0.436 174.760 174.600 -0.461 0.000 0.967 228 S CA 1.228 59.259 58.200 -0.282 0.000 0.920 228 S CB 0.599 63.691 63.200 -0.180 0.000 0.773 228 S HN -0.422 7.557 8.310 -0.228 0.194 0.529 229 L N 1.458 122.489 121.223 -0.320 0.000 2.453 229 L HA 0.046 nan 4.340 nan 0.000 0.261 229 L C -1.082 175.526 176.870 -0.436 0.000 1.179 229 L CA 0.474 55.159 54.840 -0.258 0.000 0.813 229 L CB 0.978 43.038 42.059 0.002 0.000 1.110 229 L HN -0.853 7.196 8.230 -0.206 0.057 0.466 230 F N -0.271 119.725 119.950 0.077 0.000 2.480 230 F HA 0.266 nan 4.527 nan 0.000 0.329 230 F C -0.831 175.003 175.800 0.055 0.000 1.091 230 F CA -1.006 57.033 58.000 0.064 0.000 0.972 230 F CB 1.949 40.971 39.000 0.036 0.000 1.150 230 F HN 0.147 8.518 8.300 0.119 0.000 0.467 231 A N 1.879 124.832 122.820 0.222 0.000 2.132 231 A HA 0.115 nan 4.320 nan 0.000 0.213 231 A C -0.817 176.823 177.584 0.092 0.000 1.154 231 A CA 0.806 52.914 52.037 0.117 0.000 0.753 231 A CB 0.756 19.807 19.000 0.085 0.000 0.826 231 A HN 0.856 9.165 8.150 0.266 0.000 0.469 232 S N -2.376 113.403 115.700 0.132 0.000 2.646 232 S HA 0.263 nan 4.470 nan 0.000 0.276 232 S C -0.680 173.943 174.600 0.038 0.000 1.222 232 S CA -1.827 56.409 58.200 0.060 0.000 1.014 232 S CB 1.647 64.870 63.200 0.037 0.000 0.991 232 S HN -0.913 7.487 8.310 0.220 0.042 0.533 233 A N 0.420 123.239 122.820 -0.002 0.000 2.272 233 A HA 0.271 nan 4.320 nan 0.000 0.275 233 A C 0.672 178.233 177.584 -0.039 0.000 1.096 233 A CA -1.558 50.471 52.037 -0.014 0.000 0.822 233 A CB 0.898 19.885 19.000 -0.022 0.000 1.088 233 A HN 0.407 8.954 8.150 -0.010 -0.403 0.495 234 E N 0.777 120.954 120.200 -0.039 0.000 2.097 234 E HA -0.358 nan 4.350 nan 0.000 0.196 234 E C 0.970 177.531 176.600 -0.064 0.000 1.000 234 E CA 2.846 59.210 56.400 -0.059 0.000 0.804 234 E CB -0.396 29.280 29.700 -0.041 0.000 0.740 234 E HN 0.665 9.010 8.360 -0.025 0.000 0.454 235 N N -3.723 114.948 118.700 -0.047 0.000 2.441 235 N HA -0.047 nan 4.740 nan 0.000 0.225 235 N C -1.277 174.205 175.510 -0.045 0.000 1.208 235 N CA 0.130 53.153 53.050 -0.044 0.000 0.847 235 N CB -1.465 37.001 38.487 -0.034 0.000 1.121 235 N HN 0.081 8.438 8.380 -0.039 0.000 0.479 236 E N -0.230 119.936 120.200 -0.057 0.000 2.367 236 E HA 0.312 nan 4.350 nan 0.000 0.273 236 E C -2.846 173.712 176.600 -0.070 0.000 0.903 236 E CA -3.144 53.226 56.400 -0.051 0.000 0.764 236 E CB 1.585 31.264 29.700 -0.036 0.000 1.252 236 E HN -0.839 7.368 8.360 -0.072 0.110 0.446 237 P HA 0.105 nan 4.420 nan 0.000 0.267 237 P C -2.423 174.841 177.300 -0.061 0.000 1.205 237 P CA -0.978 62.089 63.100 -0.055 0.000 0.765 237 P CB -0.299 31.385 31.700 -0.027 0.000 0.828 238 P HA -0.139 nan 4.420 nan 0.000 0.261 238 P C -1.732 175.617 177.300 0.082 0.000 1.173 238 P CA 0.594 63.613 63.100 -0.135 0.000 0.760 238 P CB 0.363 31.939 31.700 -0.206 0.000 0.783 239 V N 4.681 124.731 119.914 0.227 0.000 2.532 239 V HA 0.352 nan 4.120 nan 0.000 0.294 239 V C -2.311 173.996 176.094 0.354 0.000 1.036 239 V CA -2.864 59.575 62.300 0.231 0.000 0.876 239 V CB 3.770 35.680 31.823 0.145 0.000 1.012 239 V HN -0.026 8.325 8.190 0.269 0.000 0.432 240 P HA 0.268 nan 4.420 nan 0.000 0.268 240 P C -1.709 175.650 177.300 0.099 0.000 1.205 240 P CA -0.545 62.624 63.100 0.115 0.000 0.771 240 P CB 0.514 32.264 31.700 0.083 0.000 0.858 241 L N 5.607 126.873 121.223 0.072 0.000 2.356 241 L HA 0.247 nan 4.340 nan 0.000 0.282 241 L C -1.978 175.027 176.870 0.225 0.000 1.132 241 L CA -0.618 54.300 54.840 0.130 0.000 0.923 241 L CB -0.694 41.481 42.059 0.194 0.000 1.278 241 L HN 0.576 8.670 8.230 -0.042 0.111 0.436 242 V N 0.020 119.970 119.914 0.060 0.000 3.147 242 V HA 0.677 nan 4.120 nan 0.000 0.306 242 V C -0.264 175.747 176.094 -0.138 0.000 1.209 242 V CA -2.243 60.082 62.300 0.041 0.000 1.023 242 V CB 3.004 34.947 31.823 0.201 0.000 1.059 242 V HN -0.452 7.749 8.190 0.018 0.000 0.435 243 G N 2.794 111.520 108.800 -0.124 0.000 2.246 243 G HA2 -0.352 nan 3.960 nan 0.000 0.273 243 G HA3 -0.352 nan 3.960 nan 0.000 0.273 243 G C -0.287 174.219 174.900 -0.657 0.000 1.055 243 G CA 0.509 45.521 45.100 -0.146 0.000 0.851 243 G HN 0.323 8.567 8.290 -0.076 0.000 0.500 244 N N -1.344 116.903 118.700 -0.756 0.000 3.052 244 N HA 0.144 nan 4.740 nan 0.000 0.302 244 N C -1.502 173.620 175.510 -0.647 0.000 1.332 244 N CA -2.417 49.836 53.050 -1.327 0.000 1.129 244 N CB -1.384 36.555 38.487 -0.912 0.000 1.436 244 N HN -0.415 7.575 8.380 -0.650 0.000 0.536 245 W N -4.775 116.272 121.300 -0.422 0.000 2.819 245 W HA 0.515 nan 4.660 nan 0.000 0.337 245 W C -1.729 174.903 176.519 0.187 0.000 1.077 245 W CA -2.613 54.744 57.345 0.020 0.000 1.226 245 W CB 2.233 31.714 29.460 0.034 0.000 1.419 245 W HN -0.401 7.064 8.180 -1.058 0.080 0.502 246 R N 2.610 123.396 120.500 0.476 0.000 2.404 246 R HA 0.418 nan 4.340 nan 0.000 0.291 246 R C -1.807 174.702 176.300 0.349 0.000 1.025 246 R CA -2.927 53.348 56.100 0.292 0.000 0.991 246 R CB 0.866 31.334 30.300 0.280 0.000 1.053 246 R HN 0.503 9.451 8.270 0.427 -0.423 0.479 247 P HA 0.138 nan 4.420 nan 0.000 0.272 247 P C -2.462 174.895 177.300 0.096 0.000 1.240 247 P CA -1.296 61.962 63.100 0.262 0.000 0.791 247 P CB -0.444 31.325 31.700 0.115 0.000 0.978 248 P HA 0.070 nan 4.420 nan 0.000 0.271 248 P C -1.582 175.698 177.300 -0.032 0.000 1.216 248 P CA -0.046 63.029 63.100 -0.040 0.000 0.776 248 P CB 0.541 32.207 31.700 -0.057 0.000 0.881 249 Q N 2.054 121.825 119.800 -0.048 0.000 2.195 249 Q HA 0.487 nan 4.340 nan 0.000 0.250 249 Q C -1.788 174.191 176.000 -0.034 0.000 0.988 249 Q CA -2.947 52.839 55.803 -0.028 0.000 0.911 249 Q CB -0.477 28.258 28.738 -0.005 0.000 1.258 249 Q HN 0.544 8.659 8.270 -0.077 0.109 0.475 250 P HA 0.039 nan 4.420 nan 0.000 0.268 250 P C 0.198 177.486 177.300 -0.020 0.000 1.204 250 P CA -0.154 62.934 63.100 -0.019 0.000 0.768 250 P CB 0.560 32.252 31.700 -0.012 0.000 0.842 251 I N 4.853 125.404 120.570 -0.031 0.000 2.439 251 I HA -0.278 nan 4.170 nan 0.000 0.251 251 I C 0.626 176.742 176.117 -0.002 0.000 1.139 251 I CA 1.352 62.628 61.300 -0.040 0.000 1.438 251 I CB -0.113 37.850 38.000 -0.062 0.000 1.085 251 I HN 0.126 8.319 8.210 -0.028 0.000 0.427 252 K N -3.038 117.364 120.400 0.003 0.000 1.939 252 K HA -0.375 nan 4.320 nan 0.000 0.165 252 K C 1.145 177.759 176.600 0.023 0.000 1.508 252 K CA 1.672 57.968 56.287 0.016 0.000 0.525 252 K CB -1.555 30.961 32.500 0.027 0.000 0.615 252 K HN -0.153 8.094 8.250 -0.005 0.000 0.888 253 G N 1.952 110.774 108.800 0.037 0.000 3.581 253 G HA2 0.068 nan 3.960 nan 0.000 0.255 253 G HA3 0.068 nan 3.960 nan 0.000 0.255 253 G C -0.939 173.997 174.900 0.059 0.000 1.121 253 G CA -0.282 44.843 45.100 0.042 0.000 1.739 253 G HN 0.297 8.614 8.290 0.044 0.000 0.646 254 R N 0.179 120.714 120.500 0.058 0.000 2.750 254 R HA 0.284 nan 4.340 nan 0.000 0.281 254 R C -1.388 174.946 176.300 0.056 0.000 0.972 254 R CA -0.838 55.313 56.100 0.084 0.000 0.912 254 R CB 3.176 33.552 30.300 0.125 0.000 1.187 254 R HN -0.640 7.575 8.270 0.038 0.078 0.464 255 V N -3.436 116.525 119.914 0.078 0.000 2.581 255 V HA 0.455 nan 4.120 nan 0.000 0.303 255 V C -1.103 175.044 176.094 0.088 0.000 1.041 255 V CA -1.782 60.552 62.300 0.056 0.000 0.907 255 V CB 1.556 33.408 31.823 0.049 0.000 0.994 255 V HN 0.129 8.382 8.190 0.105 0.000 0.442 256 V N 5.412 125.358 119.914 0.052 0.000 2.370 256 V HA 0.355 nan 4.120 nan 0.000 0.279 256 V C -0.989 175.177 176.094 0.120 0.000 1.029 256 V CA -0.652 61.705 62.300 0.095 0.000 0.870 256 V CB 0.385 32.186 31.823 -0.036 0.000 0.984 256 V HN 0.105 8.306 8.190 0.018 0.000 0.451 257 R N 6.099 126.693 120.500 0.156 0.000 2.428 257 R HA 0.702 nan 4.340 nan 0.000 0.294 257 R C -1.676 174.663 176.300 0.065 0.000 1.000 257 R CA -1.605 54.544 56.100 0.083 0.000 0.960 257 R CB 2.263 32.598 30.300 0.059 0.000 1.076 257 R HN 0.611 9.009 8.270 0.213 0.000 0.475 258 A N 2.311 125.073 122.820 -0.098 0.000 2.350 258 A HA 0.760 nan 4.320 nan 0.000 0.324 258 A C -0.198 177.142 177.584 -0.407 0.000 1.118 258 A CA -2.277 49.510 52.037 -0.417 0.000 0.783 258 A CB 2.208 20.708 19.000 -0.834 0.000 1.236 258 A HN 0.507 8.505 8.150 -0.085 0.101 0.457 259 S N 1.031 116.406 115.700 -0.541 0.000 2.603 259 S HA -0.034 nan 4.470 nan 0.000 0.220 259 S C -0.727 173.853 174.600 -0.033 0.000 0.967 259 S CA 1.394 59.390 58.200 -0.340 0.000 0.920 259 S CB 0.501 63.279 63.200 -0.703 0.000 0.773 259 S HN 0.090 7.998 8.310 -0.670 0.000 0.529 260 F N -2.678 117.204 119.950 -0.113 0.000 2.563 260 F HA 0.189 nan 4.527 nan 0.000 0.316 260 F C -0.867 174.676 175.800 -0.428 0.000 1.076 260 F CA -2.591 55.275 58.000 -0.223 0.000 0.921 260 F CB 2.156 41.017 39.000 -0.233 0.000 1.209 260 F HN -0.986 6.696 8.300 -0.894 0.082 0.462 261 K N 0.000 120.092 120.400 -0.513 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 55.905 56.287 -0.637 0.000 0.838 261 K CB 0.000 32.205 32.500 -0.492 0.000 1.064 261 K HN 0.000 8.087 8.250 -0.272 0.000 0.543