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 3hwr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVAIXGAGAV GCYYGGXLAR AGHEVILIAR PQHVQAIEAT GLRLETQSFD DATA SEQUENCE EQVKVSASSD PSAVQGADLV LFCVKSTDTQ SAALAXKPAL AKSALVLSLQ DATA SEQUENCE NGVENADTLR SLLEQEVAAA VVYVATEXAG PGHVRHHGRG ELVIEPTSHG DATA SEQUENCE ANLAAIFAAA GVPVETSDNV RGALWAKLIL NCAYNALSAI TQLPYGRLVR DATA SEQUENCE GEGVEAVXRD VXEECFAVAR AEGVKLPDDV ALAIRRIAET XPRQSSSTAQ DATA SEQUENCE DLARGKRSEI DHLNGLIVRR GDALGIPVPA NRVLHALVRL IEDKQQH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.516 32.500 0.027 0.000 1.064 3 V N 2.230 122.143 119.914 -0.001 0.000 2.540 3 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 3 V C -0.560 175.534 176.094 0.000 0.000 1.035 3 V CA -0.694 61.593 62.300 -0.021 0.000 0.873 3 V CB 1.512 33.289 31.823 -0.077 0.000 0.992 3 V HN 0.862 nan 8.190 nan 0.000 0.428 4 A N 4.860 127.688 122.820 0.013 0.000 2.342 4 A HA 0.943 5.263 4.320 -0.000 0.000 0.323 4 A C -1.008 176.596 177.584 0.033 0.000 1.125 4 A CA -0.384 51.667 52.037 0.024 0.000 0.785 4 A CB 1.068 20.087 19.000 0.033 0.000 1.221 4 A HN 0.597 nan 8.150 nan 0.000 0.463 8 A N 0.818 123.601 122.820 -0.061 0.000 2.797 8 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 8 A C 1.149 178.666 177.584 -0.112 0.000 1.580 8 A CA 0.782 52.784 52.037 -0.057 0.000 1.277 8 A CB -0.152 18.826 19.000 -0.037 0.000 1.101 8 A HN 1.150 nan 8.150 nan 0.000 0.562 9 G N 0.141 108.884 108.800 -0.095 0.000 3.175 9 G HA2 0.504 4.464 3.960 -0.000 0.000 0.153 9 G HA3 0.504 4.464 3.960 -0.000 0.000 0.153 9 G C 1.197 176.050 174.900 -0.080 0.000 1.216 9 G CA 0.270 45.297 45.100 -0.121 0.000 0.943 9 G HN 0.841 nan 8.290 nan 0.000 0.611 10 A N -1.099 121.696 122.820 -0.043 0.000 1.883 10 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 10 A C 2.491 180.112 177.584 0.062 0.000 1.186 10 A CA 2.555 54.587 52.037 -0.008 0.000 0.624 10 A CB -0.894 18.104 19.000 -0.003 0.000 0.822 10 A HN 0.521 nan 8.150 nan 0.000 0.444 11 V N -0.308 119.662 119.914 0.095 0.000 2.283 11 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 11 V C 2.864 179.134 176.094 0.294 0.000 1.039 11 V CA 1.796 64.234 62.300 0.230 0.000 1.016 11 V CB -1.617 30.308 31.823 0.169 0.000 0.650 11 V HN 0.598 nan 8.190 nan 0.000 0.449 12 G N -0.776 108.109 108.800 0.142 0.000 2.446 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 12 G C 1.746 176.713 174.900 0.111 0.000 1.168 12 G CA 1.505 46.673 45.100 0.113 0.000 0.771 12 G HN 0.527 nan 8.290 nan 0.000 0.551 13 C N -0.763 118.574 119.300 0.061 0.000 2.425 13 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 13 C C 2.376 177.406 174.990 0.066 0.000 1.280 13 C CA 0.628 59.670 59.018 0.041 0.000 1.744 13 C CB -1.117 26.622 27.740 -0.001 0.000 1.989 13 C HN 0.553 nan 8.230 nan 0.000 0.491 14 Y N 0.433 120.722 120.300 -0.019 0.000 2.092 14 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 14 Y C 2.366 178.197 175.900 -0.115 0.000 1.126 14 Y CA 1.664 59.689 58.100 -0.125 0.000 1.111 14 Y CB -0.937 37.361 38.460 -0.268 0.000 0.987 14 Y HN 0.376 nan 8.280 nan 0.000 0.489 15 Y N 0.079 120.358 120.300 -0.035 0.000 2.181 15 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 15 Y C 2.736 178.596 175.900 -0.066 0.000 1.146 15 Y CA 1.418 59.481 58.100 -0.062 0.000 1.164 15 Y CB -1.077 37.473 38.460 0.150 0.000 0.982 15 Y HN 0.243 nan 8.280 nan 0.000 0.515 16 G N -0.246 108.624 108.800 0.117 0.000 2.421 16 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 16 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 16 G C 1.352 176.240 174.900 -0.019 0.000 1.171 16 G CA 0.618 45.743 45.100 0.041 0.000 0.775 16 G HN 0.526 nan 8.290 nan 0.000 0.543 20 A N 0.727 123.548 122.820 0.001 0.000 1.902 20 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 20 A C 2.099 179.673 177.584 -0.017 0.000 1.181 20 A CA 1.811 53.852 52.037 0.006 0.000 0.623 20 A CB -0.401 18.595 19.000 -0.006 0.000 0.818 20 A HN 0.350 nan 8.150 nan 0.000 0.443 21 R N -0.584 119.890 120.500 -0.043 0.000 2.120 21 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 21 R C 2.141 178.395 176.300 -0.077 0.000 1.123 21 R CA 1.106 57.157 56.100 -0.082 0.000 0.975 21 R CB -0.374 29.846 30.300 -0.133 0.000 0.866 21 R HN 0.504 nan 8.270 nan 0.000 0.446 22 A N -0.328 122.472 122.820 -0.032 0.000 2.206 22 A HA 0.166 4.486 4.320 -0.000 0.000 0.211 22 A C 1.450 178.962 177.584 -0.120 0.000 1.158 22 A CA 1.010 53.027 52.037 -0.032 0.000 0.761 22 A CB 0.028 19.070 19.000 0.070 0.000 0.801 22 A HN 0.474 nan 8.150 nan 0.000 0.473 23 G N -1.842 106.895 108.800 -0.104 0.000 2.179 23 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 23 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 23 G C 0.100 174.884 174.900 -0.193 0.000 0.990 23 G CA 0.224 45.227 45.100 -0.162 0.000 0.646 23 G HN 0.708 nan 8.290 nan 0.000 0.517 24 H N 0.520 119.549 119.070 -0.068 0.000 2.660 24 H HA 0.510 5.066 4.556 -0.000 0.000 0.374 24 H C 0.585 175.883 175.328 -0.049 0.000 1.291 24 H CA 0.564 56.574 56.048 -0.064 0.000 1.437 24 H CB 0.616 30.325 29.762 -0.089 0.000 1.509 24 H HN 0.311 nan 8.280 nan 0.000 0.614 25 E N 1.283 121.540 120.200 0.095 0.000 2.089 25 E HA 0.337 4.687 4.350 -0.000 0.000 0.284 25 E C -1.397 175.228 176.600 0.041 0.000 1.023 25 E CA -0.430 55.996 56.400 0.044 0.000 0.819 25 E CB 0.402 30.119 29.700 0.029 0.000 1.076 25 E HN 0.228 nan 8.360 nan 0.000 0.396 26 V N 6.430 126.360 119.914 0.026 0.000 2.656 26 V HA 0.469 4.589 4.120 -0.000 0.000 0.307 26 V C -0.357 175.745 176.094 0.013 0.000 1.051 26 V CA -0.849 61.460 62.300 0.014 0.000 0.893 26 V CB 1.934 33.761 31.823 0.007 0.000 0.999 26 V HN 0.699 nan 8.190 nan 0.000 0.426 27 I N 5.142 125.721 120.570 0.014 0.000 2.466 27 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 27 I C -1.264 174.863 176.117 0.016 0.000 1.026 27 I CA -0.685 60.625 61.300 0.015 0.000 1.078 27 I CB 1.511 39.521 38.000 0.017 0.000 1.249 27 I HN 0.520 nan 8.210 nan 0.000 0.429 28 L N 8.170 129.402 121.223 0.016 0.000 2.257 28 L HA 0.400 4.740 4.340 -0.000 0.000 0.290 28 L C -0.640 176.239 176.870 0.015 0.000 1.044 28 L CA -0.683 54.165 54.840 0.014 0.000 0.810 28 L CB 1.209 43.275 42.059 0.012 0.000 1.193 28 L HN 0.511 nan 8.230 nan 0.000 0.425 29 I N 3.802 124.378 120.570 0.010 0.000 2.278 29 I HA 0.352 4.522 4.170 -0.000 0.000 0.296 29 I C 0.607 176.726 176.117 0.005 0.000 1.121 29 I CA 0.607 61.913 61.300 0.010 0.000 1.267 29 I CB 0.704 38.710 38.000 0.009 0.000 1.447 29 I HN 0.648 nan 8.210 nan 0.000 0.509 30 A N 6.197 129.031 122.820 0.025 0.000 2.389 30 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 30 A C 0.009 177.636 177.584 0.071 0.000 1.186 30 A CA -0.859 51.206 52.037 0.046 0.000 0.828 30 A CB 1.151 20.192 19.000 0.069 0.000 1.369 30 A HN 0.392 nan 8.150 nan 0.000 0.446 31 R N -0.123 120.451 120.500 0.124 0.000 2.582 31 R HA 0.280 4.620 4.340 -0.000 0.000 0.271 31 R C -1.919 174.418 176.300 0.061 0.000 1.078 31 R CA -2.143 54.011 56.100 0.090 0.000 1.127 31 R CB -0.409 29.952 30.300 0.102 0.000 1.038 31 R HN 0.373 nan 8.270 nan 0.000 0.500 32 P HA -0.254 nan 4.420 nan 0.000 0.216 32 P C 1.208 178.489 177.300 -0.031 0.000 1.154 32 P CA 1.405 64.505 63.100 -0.001 0.000 0.865 32 P CB 0.135 31.829 31.700 -0.010 0.000 0.789 33 Q N -1.142 118.600 119.800 -0.097 0.000 2.096 33 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 33 Q C 1.939 177.813 176.000 -0.210 0.000 0.993 33 Q CA 1.768 57.449 55.803 -0.203 0.000 0.862 33 Q CB -0.368 28.147 28.738 -0.372 0.000 0.915 33 Q HN 0.411 nan 8.270 nan 0.000 0.416 34 H N -1.139 117.939 119.070 0.014 0.000 2.415 34 H HA 0.013 4.569 4.556 -0.000 0.000 0.297 34 H C 2.333 177.672 175.328 0.018 0.000 1.048 34 H CA 1.129 57.190 56.048 0.020 0.000 1.365 34 H CB 0.040 29.815 29.762 0.021 0.000 1.421 34 H HN 0.144 nan 8.280 nan 0.000 0.533 35 V N 1.489 121.478 119.914 0.124 0.000 2.287 35 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 35 V C 2.677 178.799 176.094 0.047 0.000 1.053 35 V CA 2.093 64.436 62.300 0.072 0.000 1.027 35 V CB -0.561 31.291 31.823 0.049 0.000 0.646 35 V HN 0.391 nan 8.190 nan 0.000 0.447 36 Q N -0.238 119.579 119.800 0.028 0.000 2.135 36 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 36 Q C 2.109 178.121 176.000 0.020 0.000 0.981 36 Q CA 2.047 57.859 55.803 0.014 0.000 0.856 36 Q CB -0.205 28.530 28.738 -0.004 0.000 0.902 36 Q HN 0.659 nan 8.270 nan 0.000 0.425 37 A N 0.269 123.109 122.820 0.034 0.000 1.935 37 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 37 A C 1.860 179.473 177.584 0.049 0.000 1.178 37 A CA 0.564 52.627 52.037 0.043 0.000 0.640 37 A CB -0.180 18.858 19.000 0.064 0.000 0.825 37 A HN 0.403 nan 8.150 nan 0.000 0.447 38 I N 0.622 121.230 120.570 0.063 0.000 2.252 38 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 38 I C 1.973 178.109 176.117 0.032 0.000 1.102 38 I CA 1.186 62.516 61.300 0.050 0.000 1.385 38 I CB -1.355 36.678 38.000 0.056 0.000 1.064 38 I HN 0.331 nan 8.210 nan 0.000 0.414 39 E N 0.811 121.028 120.200 0.029 0.000 2.285 39 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 39 E C 2.221 178.829 176.600 0.014 0.000 0.997 39 E CA 0.914 57.325 56.400 0.019 0.000 0.845 39 E CB -0.029 29.682 29.700 0.017 0.000 0.782 39 E HN 0.436 nan 8.360 nan 0.000 0.491 40 A N 1.317 124.146 122.820 0.015 0.000 1.832 40 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 40 A C 2.156 179.744 177.584 0.008 0.000 1.204 40 A CA 2.165 54.208 52.037 0.010 0.000 0.606 40 A CB -0.373 18.633 19.000 0.009 0.000 0.849 40 A HN 0.291 nan 8.150 nan 0.000 0.445 41 T N -4.455 110.104 114.554 0.010 0.000 3.231 41 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 41 T C 0.729 175.433 174.700 0.007 0.000 1.001 41 T CA 0.976 63.078 62.100 0.004 0.000 0.920 41 T CB -0.212 68.654 68.868 -0.002 0.000 1.140 41 T HN 2.076 nan 8.240 nan 0.000 0.525 42 G N 1.594 110.402 108.800 0.014 0.000 2.796 42 G HA2 0.003 3.963 3.960 -0.000 0.000 0.571 42 G HA3 0.003 3.963 3.960 -0.000 0.000 0.571 42 G C -0.783 174.134 174.900 0.027 0.000 1.370 42 G CA -0.536 44.575 45.100 0.018 0.000 0.856 42 G HN 0.872 nan 8.290 nan 0.000 0.538 43 L N 0.527 121.769 121.223 0.031 0.000 2.313 43 L HA 0.637 4.977 4.340 -0.000 0.000 0.282 43 L C 1.094 177.992 176.870 0.048 0.000 1.092 43 L CA -0.321 54.547 54.840 0.046 0.000 0.831 43 L CB 0.839 42.924 42.059 0.042 0.000 1.159 43 L HN 0.686 nan 8.230 nan 0.000 0.442 44 R N 5.079 125.611 120.500 0.054 0.000 2.242 44 R HA 0.320 4.660 4.340 -0.000 0.000 0.334 44 R C -1.177 175.199 176.300 0.126 0.000 1.071 44 R CA -0.631 55.489 56.100 0.032 0.000 0.922 44 R CB 0.376 30.600 30.300 -0.127 0.000 1.023 44 R HN 0.648 nan 8.270 nan 0.000 0.458 45 L N 4.892 126.190 121.223 0.124 0.000 2.297 45 L HA 0.279 4.619 4.340 -0.000 0.000 0.277 45 L C -0.601 176.341 176.870 0.120 0.000 1.040 45 L CA 0.028 54.959 54.840 0.152 0.000 0.867 45 L CB 1.152 43.322 42.059 0.186 0.000 1.244 45 L HN 0.617 nan 8.230 nan 0.000 0.433 46 E N 3.208 123.461 120.200 0.089 0.000 2.046 46 E HA 0.314 4.664 4.350 -0.000 0.000 0.279 46 E C -0.810 175.710 176.600 -0.133 0.000 0.989 46 E CA -0.228 56.175 56.400 0.005 0.000 0.798 46 E CB 0.641 30.428 29.700 0.146 0.000 1.086 46 E HN 0.615 nan 8.360 nan 0.000 0.399 47 T N 3.162 117.492 114.554 -0.373 0.000 2.948 47 T HA 0.221 4.571 4.350 -0.000 0.000 0.285 47 T C 1.187 175.758 174.700 -0.215 0.000 1.019 47 T CA 0.130 61.985 62.100 -0.408 0.000 1.013 47 T CB 1.618 69.798 68.868 -1.146 0.000 1.117 47 T HN 0.604 nan 8.240 nan 0.000 0.533 48 Q N 0.335 120.137 119.800 0.004 0.000 2.500 48 Q HA -0.024 4.316 4.340 -0.000 0.000 0.213 48 Q C 2.012 177.992 176.000 -0.034 0.000 0.974 48 Q CA 1.908 57.705 55.803 -0.009 0.000 0.918 48 Q CB -0.667 28.092 28.738 0.035 0.000 0.980 48 Q HN 0.613 nan 8.270 nan 0.000 0.505 49 S N -1.145 114.490 115.700 -0.108 0.000 2.655 49 S HA 0.435 4.905 4.470 -0.000 0.000 0.231 49 S C 0.488 175.117 174.600 0.048 0.000 1.044 49 S CA 0.395 58.597 58.200 0.003 0.000 0.910 49 S CB 0.108 63.384 63.200 0.127 0.000 0.833 49 S HN 0.823 nan 8.310 nan 0.000 0.581 50 F N 0.751 120.721 119.950 0.033 0.000 2.661 50 F HA 0.865 5.392 4.527 0.000 0.000 0.347 50 F C -1.288 174.527 175.800 0.026 0.000 1.086 50 F CA -1.287 56.726 58.000 0.022 0.000 1.016 50 F CB 0.783 39.789 39.000 0.009 0.000 1.368 50 F HN -0.155 nan 8.300 nan 0.000 0.505 51 D N 0.161 120.742 120.400 0.302 0.000 2.764 51 D HA 0.324 4.964 4.640 -0.000 0.000 0.227 51 D C -1.494 174.927 176.300 0.203 0.000 1.347 51 D CA -0.060 54.046 54.000 0.178 0.000 0.953 51 D CB 1.786 42.628 40.800 0.070 0.000 1.476 51 D HN 0.814 nan 8.370 nan 0.000 0.585 52 E N 1.397 121.723 120.200 0.210 0.000 2.456 52 E HA 0.386 4.736 4.350 -0.000 0.000 0.276 52 E C -0.793 175.850 176.600 0.072 0.000 0.981 52 E CA -0.953 55.520 56.400 0.122 0.000 0.814 52 E CB 1.879 31.646 29.700 0.112 0.000 1.382 52 E HN 0.182 nan 8.360 nan 0.000 0.459 53 Q N 1.050 120.870 119.800 0.033 0.000 2.322 53 Q HA 0.453 4.793 4.340 -0.000 0.000 0.265 53 Q C -0.979 175.030 176.000 0.015 0.000 0.985 53 Q CA -0.594 55.219 55.803 0.017 0.000 0.849 53 Q CB 2.193 30.931 28.738 -0.000 0.000 1.274 53 Q HN 0.263 nan 8.270 nan 0.000 0.449 54 V N 1.372 121.298 119.914 0.019 0.000 2.448 54 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 54 V C 0.119 176.216 176.094 0.005 0.000 1.025 54 V CA -0.879 61.425 62.300 0.007 0.000 0.859 54 V CB 1.681 33.511 31.823 0.012 0.000 0.988 54 V HN 0.503 nan 8.190 nan 0.000 0.431 55 K N 4.739 125.137 120.400 -0.003 0.000 2.310 55 K HA 0.550 4.870 4.320 -0.000 0.000 0.290 55 K C -0.594 176.007 176.600 0.000 0.000 1.077 55 K CA -0.228 56.059 56.287 -0.001 0.000 0.922 55 K CB 0.406 32.902 32.500 -0.006 0.000 1.057 55 K HN 0.907 nan 8.250 nan 0.000 0.479 56 V N 0.766 120.684 119.914 0.007 0.000 3.078 56 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 56 V C -0.015 176.086 176.094 0.012 0.000 1.138 56 V CA -1.097 61.208 62.300 0.008 0.000 1.007 56 V CB 2.100 33.930 31.823 0.011 0.000 1.045 56 V HN 0.709 nan 8.190 nan 0.000 0.432 57 S N 1.112 116.819 115.700 0.012 0.000 2.592 57 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 57 S C 0.114 174.725 174.600 0.018 0.000 1.326 57 S CA 0.168 58.377 58.200 0.014 0.000 1.024 57 S CB 1.287 64.495 63.200 0.013 0.000 0.921 57 S HN 1.692 nan 8.310 nan 0.000 0.527 58 A N 1.225 124.058 122.820 0.021 0.000 2.549 58 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 58 A C -0.583 177.016 177.584 0.026 0.000 1.061 58 A CA -0.644 51.409 52.037 0.026 0.000 0.690 58 A CB 1.876 20.897 19.000 0.036 0.000 1.287 58 A HN 0.737 nan 8.150 nan 0.000 0.402 59 S N -0.102 115.614 115.700 0.027 0.000 2.565 59 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 59 S C 0.050 174.666 174.600 0.026 0.000 1.153 59 S CA 0.269 58.484 58.200 0.024 0.000 0.835 59 S CB 1.615 64.827 63.200 0.020 0.000 1.122 59 S HN 0.952 nan 8.310 nan 0.000 0.462 60 S N 1.294 117.008 115.700 0.024 0.000 2.540 60 S HA 0.223 4.693 4.470 -0.000 0.000 0.218 60 S C -0.243 174.369 174.600 0.020 0.000 0.977 60 S CA -0.183 58.031 58.200 0.023 0.000 0.918 60 S CB -0.032 63.181 63.200 0.022 0.000 0.806 60 S HN 0.710 nan 8.310 nan 0.000 0.496 61 D N 2.678 123.089 120.400 0.019 0.000 2.316 61 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 61 D C -1.559 174.754 176.300 0.023 0.000 1.171 61 D CA -2.142 51.869 54.000 0.019 0.000 0.856 61 D CB 1.390 42.201 40.800 0.018 0.000 1.090 61 D HN 0.024 nan 8.370 nan 0.000 0.476 62 P HA -0.069 nan 4.420 nan 0.000 0.228 62 P C 0.813 178.133 177.300 0.034 0.000 1.151 62 P CA 0.439 63.559 63.100 0.033 0.000 0.770 62 P CB 0.322 32.046 31.700 0.040 0.000 0.786 63 S N 0.188 115.905 115.700 0.028 0.000 2.515 63 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 63 S C 1.933 176.548 174.600 0.024 0.000 0.987 63 S CA 0.736 58.951 58.200 0.026 0.000 0.936 63 S CB -0.612 62.600 63.200 0.021 0.000 0.766 63 S HN 0.219 nan 8.310 nan 0.000 0.528 64 A N 1.310 124.144 122.820 0.024 0.000 2.248 64 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 64 A C 2.115 179.714 177.584 0.026 0.000 1.174 64 A CA 0.983 53.033 52.037 0.023 0.000 0.750 64 A CB -0.789 18.224 19.000 0.021 0.000 0.780 64 A HN 0.526 nan 8.150 nan 0.000 0.478 65 V N -1.827 118.106 119.914 0.031 0.000 3.141 65 V HA -0.065 4.055 4.120 -0.000 0.000 0.265 65 V C 1.008 177.119 176.094 0.029 0.000 1.126 65 V CA 1.016 63.337 62.300 0.035 0.000 1.141 65 V CB -2.243 29.608 31.823 0.047 0.000 0.743 65 V HN 0.794 nan 8.190 nan 0.000 0.492 66 Q N 1.013 120.828 119.800 0.025 0.000 2.308 66 Q HA 0.343 4.683 4.340 -0.000 0.000 0.313 66 Q C 1.391 177.403 176.000 0.020 0.000 1.075 66 Q CA 0.977 56.793 55.803 0.021 0.000 0.995 66 Q CB -0.640 28.109 28.738 0.018 0.000 1.107 66 Q HN 2.203 nan 8.270 nan 0.000 0.380 67 G N 0.900 109.712 108.800 0.020 0.000 2.205 67 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.261 67 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.261 67 G C 0.496 175.411 174.900 0.024 0.000 0.980 67 G CA 0.037 45.149 45.100 0.020 0.000 0.632 67 G HN 2.115 nan 8.290 nan 0.000 0.533 68 A N 0.347 123.182 122.820 0.025 0.000 2.450 68 A HA 0.549 4.868 4.320 -0.000 0.000 0.255 68 A C 1.123 178.726 177.584 0.031 0.000 1.096 68 A CA 0.690 52.742 52.037 0.026 0.000 0.778 68 A CB 0.327 19.342 19.000 0.024 0.000 1.031 68 A HN 0.199 nan 8.150 nan 0.000 0.494 69 D N 0.536 120.959 120.400 0.037 0.000 2.289 69 D HA 0.056 4.696 4.640 -0.000 0.000 0.207 69 D C -0.109 176.217 176.300 0.044 0.000 0.966 69 D CA 1.062 55.099 54.000 0.061 0.000 0.868 69 D CB 0.214 41.067 40.800 0.089 0.000 0.943 69 D HN 0.357 nan 8.370 nan 0.000 0.514 70 L N 0.739 121.967 121.223 0.008 0.000 2.482 70 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 70 L C -1.481 175.388 176.870 -0.002 0.000 0.967 70 L CA -0.684 54.140 54.840 -0.027 0.000 0.851 70 L CB 2.263 44.284 42.059 -0.064 0.000 1.242 70 L HN -0.373 nan 8.230 nan 0.000 0.404 71 V N 6.259 126.181 119.914 0.014 0.000 2.357 71 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 71 V C 0.012 176.150 176.094 0.074 0.000 1.018 71 V CA -0.518 61.812 62.300 0.051 0.000 0.841 71 V CB 1.533 33.399 31.823 0.073 0.000 0.991 71 V HN 0.595 nan 8.190 nan 0.000 0.437 72 L N 5.534 126.806 121.223 0.081 0.000 2.260 72 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 72 L C -0.550 176.393 176.870 0.123 0.000 1.057 72 L CA -0.109 54.784 54.840 0.088 0.000 0.811 72 L CB 0.584 42.690 42.059 0.079 0.000 1.184 72 L HN 0.563 nan 8.230 nan 0.000 0.429 73 F N 4.045 123.976 119.950 -0.032 0.000 2.313 73 F HA 0.291 4.818 4.527 -0.000 0.000 0.369 73 F C 0.310 176.087 175.800 -0.039 0.000 1.109 73 F CA -0.461 57.521 58.000 -0.030 0.000 1.132 73 F CB 0.570 39.548 39.000 -0.037 0.000 1.291 73 F HN 0.453 nan 8.300 nan 0.000 0.496 74 C N 6.253 125.399 119.300 -0.256 0.000 2.849 74 C HA 0.325 4.785 4.460 -0.000 0.000 0.271 74 C C 0.669 175.513 174.990 -0.242 0.000 1.519 74 C CA -0.594 58.322 59.018 -0.170 0.000 1.783 74 C CB -1.814 25.887 27.740 -0.065 0.000 2.869 74 C HN 0.604 nan 8.230 nan 0.000 0.527 75 V N -0.821 118.822 119.914 -0.452 0.000 3.385 75 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 75 V C 0.193 176.178 176.094 -0.181 0.000 1.082 75 V CA -0.575 61.532 62.300 -0.321 0.000 1.085 75 V CB 0.554 32.132 31.823 -0.408 0.000 1.152 75 V HN 0.354 nan 8.190 nan 0.000 0.465 76 K N 0.864 121.195 120.400 -0.116 0.000 2.168 76 K HA 0.271 4.591 4.320 -0.000 0.000 0.258 76 K C 1.492 178.035 176.600 -0.095 0.000 1.010 76 K CA 0.277 56.518 56.287 -0.077 0.000 0.929 76 K CB 0.871 33.348 32.500 -0.038 0.000 0.998 76 K HN 0.772 nan 8.250 nan 0.000 0.479 77 S N 0.830 116.442 115.700 -0.147 0.000 2.387 77 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 77 S C 1.678 176.071 174.600 -0.345 0.000 1.035 77 S CA 1.804 59.797 58.200 -0.345 0.000 1.014 77 S CB -0.231 62.574 63.200 -0.657 0.000 0.836 77 S HN 0.652 nan 8.310 nan 0.000 0.466 78 T N 1.773 116.263 114.554 -0.107 0.000 2.737 78 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 78 T C 0.965 175.693 174.700 0.047 0.000 1.040 78 T CA 1.418 63.568 62.100 0.083 0.000 1.142 78 T CB -0.259 68.667 68.868 0.097 0.000 0.861 78 T HN 0.389 nan 8.240 nan 0.000 0.456 79 D N 0.039 120.442 120.400 0.005 0.000 2.369 79 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 79 D C 1.809 178.151 176.300 0.069 0.000 1.077 79 D CA 0.146 54.157 54.000 0.019 0.000 0.842 79 D CB -0.110 40.678 40.800 -0.020 0.000 0.947 79 D HN 0.257 nan 8.370 nan 0.000 0.509 80 T N 1.057 115.668 114.554 0.095 0.000 2.597 80 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 80 T C 1.873 176.709 174.700 0.227 0.000 1.053 80 T CA 1.661 63.919 62.100 0.263 0.000 1.165 80 T CB -0.111 68.841 68.868 0.141 0.000 0.863 80 T HN 0.248 nan 8.240 nan 0.000 0.427 81 Q N 0.723 120.587 119.800 0.107 0.000 2.050 81 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 81 Q C 2.466 178.517 176.000 0.085 0.000 0.980 81 Q CA 2.022 57.869 55.803 0.073 0.000 0.840 81 Q CB -0.191 28.577 28.738 0.050 0.000 0.898 81 Q HN 0.665 nan 8.270 nan 0.000 0.424 82 S N -0.050 115.700 115.700 0.085 0.000 2.368 82 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 82 S C 2.118 176.773 174.600 0.091 0.000 1.029 82 S CA 0.892 59.134 58.200 0.071 0.000 0.988 82 S CB -0.558 62.673 63.200 0.052 0.000 0.838 82 S HN 0.494 nan 8.310 nan 0.000 0.462 83 A N 2.142 125.040 122.820 0.130 0.000 1.898 83 A HA 0.367 4.687 4.320 -0.000 0.000 0.216 83 A C 2.533 180.279 177.584 0.271 0.000 1.181 83 A CA 1.648 53.780 52.037 0.157 0.000 0.620 83 A CB -1.444 17.592 19.000 0.061 0.000 0.819 83 A HN 0.851 nan 8.150 nan 0.000 0.442 84 A N -0.318 122.689 122.820 0.312 0.000 1.902 84 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 84 A C 2.127 179.751 177.584 0.067 0.000 1.181 84 A CA 1.440 53.558 52.037 0.134 0.000 0.623 84 A CB -0.540 18.412 19.000 -0.081 0.000 0.818 84 A HN 0.461 nan 8.150 nan 0.000 0.443 85 L N -0.747 120.513 121.223 0.062 0.000 2.217 85 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 85 L C 1.939 178.836 176.870 0.045 0.000 1.107 85 L CA 0.204 55.068 54.840 0.039 0.000 0.783 85 L CB -0.661 41.418 42.059 0.033 0.000 0.919 85 L HN 0.444 nan 8.230 nan 0.000 0.442 89 P HA 0.013 nan 4.420 nan 0.000 0.216 89 P C 0.886 178.195 177.300 0.015 0.000 1.153 89 P CA 1.852 64.961 63.100 0.014 0.000 0.848 89 P CB 0.068 31.778 31.700 0.015 0.000 0.787 90 A N -1.394 121.437 122.820 0.019 0.000 2.178 90 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 90 A C 0.910 178.506 177.584 0.020 0.000 1.157 90 A CA -0.094 51.954 52.037 0.020 0.000 0.780 90 A CB -0.975 18.039 19.000 0.023 0.000 0.828 90 A HN 0.129 nan 8.150 nan 0.000 0.476 91 L N 1.129 122.364 121.223 0.020 0.000 2.455 91 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 91 L C 0.773 177.652 176.870 0.015 0.000 1.174 91 L CA -0.098 54.754 54.840 0.019 0.000 0.869 91 L CB 0.225 42.292 42.059 0.014 0.000 1.130 91 L HN 0.313 nan 8.230 nan 0.000 0.474 92 A N 5.075 127.906 122.820 0.018 0.000 2.483 92 A HA 0.181 4.501 4.320 -0.000 0.000 0.238 92 A C 1.118 178.712 177.584 0.016 0.000 1.070 92 A CA -0.253 51.794 52.037 0.018 0.000 0.770 92 A CB 0.171 19.185 19.000 0.023 0.000 1.008 92 A HN 0.794 nan 8.150 nan 0.000 0.497 93 K N 1.286 121.694 120.400 0.014 0.000 2.148 93 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 93 K C 1.862 178.472 176.600 0.018 0.000 1.050 93 K CA 1.776 58.070 56.287 0.012 0.000 0.942 93 K CB -0.514 31.992 32.500 0.010 0.000 0.724 93 K HN 0.844 nan 8.250 nan 0.000 0.446 94 S N -0.109 115.606 115.700 0.026 0.000 2.605 94 S HA 0.307 4.777 4.470 -0.000 0.000 0.217 94 S C 0.781 175.419 174.600 0.062 0.000 0.958 94 S CA -0.350 57.874 58.200 0.040 0.000 0.919 94 S CB -0.081 63.141 63.200 0.036 0.000 0.780 94 S HN 0.183 nan 8.310 nan 0.000 0.507 95 A N 1.722 124.569 122.820 0.044 0.000 2.462 95 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 95 A C -0.200 177.401 177.584 0.029 0.000 1.076 95 A CA -0.427 51.635 52.037 0.041 0.000 0.773 95 A CB 0.028 19.042 19.000 0.024 0.000 1.010 95 A HN 0.606 nan 8.150 nan 0.000 0.493 96 L N 3.666 124.893 121.223 0.006 0.000 2.272 96 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 96 L C -0.587 176.253 176.870 -0.050 0.000 1.032 96 L CA -0.056 54.756 54.840 -0.046 0.000 0.810 96 L CB 1.396 43.340 42.059 -0.191 0.000 1.205 96 L HN 0.361 nan 8.230 nan 0.000 0.422 97 V N 6.914 126.799 119.914 -0.049 0.000 2.350 97 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 97 V C 0.161 176.227 176.094 -0.048 0.000 1.028 97 V CA -0.500 61.773 62.300 -0.046 0.000 0.860 97 V CB 1.162 32.925 31.823 -0.099 0.000 0.990 97 V HN 0.594 nan 8.190 nan 0.000 0.453 98 L N 4.066 125.282 121.223 -0.013 0.000 2.282 98 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 98 L C 0.576 177.458 176.870 0.019 0.000 1.033 98 L CA -0.120 54.706 54.840 -0.024 0.000 0.807 98 L CB 1.788 43.824 42.059 -0.037 0.000 1.209 98 L HN 0.646 nan 8.230 nan 0.000 0.423 99 S N 5.189 120.886 115.700 -0.006 0.000 2.411 99 S HA 0.366 4.836 4.470 -0.000 0.000 0.304 99 S C -0.096 174.493 174.600 -0.019 0.000 1.098 99 S CA -0.619 57.610 58.200 0.047 0.000 1.068 99 S CB -0.143 63.060 63.200 0.005 0.000 1.032 99 S HN 0.512 nan 8.310 nan 0.000 0.511 100 L N 5.690 126.901 121.223 -0.020 0.000 2.512 100 L HA 0.413 4.753 4.340 -0.000 0.000 0.247 100 L C 0.195 177.021 176.870 -0.073 0.000 1.204 100 L CA -0.139 54.633 54.840 -0.114 0.000 1.153 100 L CB -0.073 41.877 42.059 -0.181 0.000 1.415 100 L HN 0.686 nan 8.230 nan 0.000 0.406 101 Q N 0.254 120.013 119.800 -0.069 0.000 2.511 101 Q HA 0.434 4.774 4.340 -0.000 0.000 0.289 101 Q C -1.130 174.818 176.000 -0.087 0.000 1.021 101 Q CA -1.090 54.676 55.803 -0.061 0.000 0.785 101 Q CB 2.274 30.998 28.738 -0.024 0.000 1.472 101 Q HN 0.238 nan 8.270 nan 0.000 0.411 102 N N -0.278 118.372 118.700 -0.083 0.000 2.489 102 N HA 0.782 5.522 4.740 -0.000 0.000 0.284 102 N C -0.331 175.119 175.510 -0.100 0.000 1.158 102 N CA 0.553 53.547 53.050 -0.092 0.000 0.965 102 N CB 1.641 40.087 38.487 -0.068 0.000 1.195 102 N HN 0.799 nan 8.380 nan 0.000 0.506 103 G N -1.545 107.183 108.800 -0.121 0.000 2.459 103 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.685 103 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.685 103 G C 0.106 174.893 174.900 -0.189 0.000 1.303 103 G CA -0.255 44.758 45.100 -0.146 0.000 0.907 103 G HN 0.745 nan 8.290 nan 0.000 0.632 104 V N -3.354 116.407 119.914 -0.255 0.000 3.578 104 V HA 0.499 4.619 4.120 -0.000 0.000 0.290 104 V C 1.109 177.133 176.094 -0.117 0.000 1.376 104 V CA 1.642 63.779 62.300 -0.271 0.000 1.083 104 V CB 0.317 31.750 31.823 -0.650 0.000 0.911 104 V HN 0.694 nan 8.190 nan 0.000 0.433 105 E N 0.411 120.560 120.200 -0.085 0.000 2.526 105 E HA 0.183 4.533 4.350 -0.000 0.000 0.208 105 E C 0.997 177.571 176.600 -0.043 0.000 0.997 105 E CA -0.142 56.238 56.400 -0.034 0.000 0.961 105 E CB 0.204 29.907 29.700 0.005 0.000 1.030 105 E HN 0.528 nan 8.360 nan 0.000 0.483 106 N N 1.758 120.420 118.700 -0.064 0.000 2.080 106 N HA -0.129 4.611 4.740 -0.000 0.000 0.189 106 N C 1.937 177.406 175.510 -0.068 0.000 1.036 106 N CA 1.385 54.399 53.050 -0.059 0.000 0.846 106 N CB -0.185 38.278 38.487 -0.041 0.000 1.015 106 N HN 0.126 nan 8.380 nan 0.000 0.423 107 A N 1.815 124.599 122.820 -0.060 0.000 1.883 107 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 107 A C 1.803 179.352 177.584 -0.058 0.000 1.186 107 A CA 1.809 53.807 52.037 -0.066 0.000 0.624 107 A CB -0.511 18.463 19.000 -0.044 0.000 0.822 107 A HN 0.168 nan 8.150 nan 0.000 0.444 108 D N -0.554 119.826 120.400 -0.033 0.000 2.117 108 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 108 D C 2.032 178.312 176.300 -0.033 0.000 0.987 108 D CA 1.870 55.857 54.000 -0.021 0.000 0.829 108 D CB -0.879 39.922 40.800 0.002 0.000 0.961 108 D HN 0.408 nan 8.370 nan 0.000 0.460 109 T N 1.265 115.797 114.554 -0.038 0.000 2.708 109 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 109 T C 2.246 176.901 174.700 -0.075 0.000 1.037 109 T CA 0.618 62.694 62.100 -0.040 0.000 1.146 109 T CB -0.326 68.523 68.868 -0.031 0.000 0.865 109 T HN 0.112 nan 8.240 nan 0.000 0.435 110 L N 0.352 121.500 121.223 -0.125 0.000 2.046 110 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 110 L C 2.828 179.620 176.870 -0.130 0.000 1.077 110 L CA 1.394 56.119 54.840 -0.192 0.000 0.747 110 L CB -0.442 41.436 42.059 -0.302 0.000 0.896 110 L HN 0.151 nan 8.230 nan 0.000 0.432 111 R N -0.333 120.112 120.500 -0.092 0.000 2.189 111 R HA -0.098 4.242 4.340 -0.000 0.000 0.223 111 R C 2.453 178.726 176.300 -0.045 0.000 1.092 111 R CA 1.337 57.400 56.100 -0.063 0.000 0.989 111 R CB -0.308 29.966 30.300 -0.044 0.000 0.876 111 R HN 0.471 nan 8.270 nan 0.000 0.457 112 S N 0.126 115.801 115.700 -0.041 0.000 2.461 112 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 112 S C 1.780 176.364 174.600 -0.027 0.000 1.005 112 S CA 0.527 58.711 58.200 -0.026 0.000 0.942 112 S CB 0.034 63.223 63.200 -0.017 0.000 0.776 112 S HN 0.230 nan 8.310 nan 0.000 0.514 113 L N -0.151 121.047 121.223 -0.041 0.000 2.515 113 L HA 0.489 4.829 4.340 -0.000 0.000 0.223 113 L C 0.053 176.898 176.870 -0.042 0.000 1.079 113 L CA 0.147 54.965 54.840 -0.038 0.000 0.857 113 L CB 0.138 42.170 42.059 -0.045 0.000 1.050 113 L HN 0.214 nan 8.230 nan 0.000 0.476 114 L N -0.991 120.199 121.223 -0.056 0.000 2.381 114 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 114 L C 1.103 177.949 176.870 -0.040 0.000 0.997 114 L CA -0.232 54.577 54.840 -0.052 0.000 0.818 114 L CB 1.649 43.659 42.059 -0.082 0.000 1.310 114 L HN -0.094 nan 8.230 nan 0.000 0.416 115 E N 1.344 121.527 120.200 -0.027 0.000 2.371 115 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 115 E C 0.615 177.204 176.600 -0.018 0.000 1.012 115 E CA 0.338 56.727 56.400 -0.019 0.000 0.860 115 E CB -0.098 29.595 29.700 -0.011 0.000 0.811 115 E HN 0.691 nan 8.360 nan 0.000 0.502 116 Q N 0.394 120.180 119.800 -0.024 0.000 2.394 116 Q HA 0.294 4.634 4.340 -0.000 0.000 0.248 116 Q C 0.004 175.989 176.000 -0.025 0.000 0.992 116 Q CA -0.055 55.737 55.803 -0.019 0.000 0.888 116 Q CB 0.895 29.619 28.738 -0.023 0.000 1.257 116 Q HN 0.591 nan 8.270 nan 0.000 0.462 117 E N 0.940 121.134 120.200 -0.010 0.000 2.417 117 E HA 0.124 4.474 4.350 -0.000 0.000 0.261 117 E C -1.160 175.421 176.600 -0.032 0.000 1.000 117 E CA -0.120 56.275 56.400 -0.010 0.000 0.919 117 E CB 0.472 30.183 29.700 0.017 0.000 0.955 117 E HN 0.292 nan 8.360 nan 0.000 0.455 118 V N 3.151 123.039 119.914 -0.043 0.000 2.604 118 V HA 0.684 4.804 4.120 -0.000 0.000 0.305 118 V C -0.436 175.629 176.094 -0.048 0.000 1.043 118 V CA -0.548 61.713 62.300 -0.064 0.000 0.888 118 V CB 1.609 33.378 31.823 -0.089 0.000 0.995 118 V HN 0.796 nan 8.190 nan 0.000 0.429 119 A N 3.338 126.126 122.820 -0.053 0.000 2.359 119 A HA 0.898 5.218 4.320 -0.000 0.000 0.303 119 A C -0.119 177.433 177.584 -0.052 0.000 1.066 119 A CA -0.283 51.728 52.037 -0.043 0.000 0.730 119 A CB 1.416 20.392 19.000 -0.040 0.000 1.211 119 A HN 1.348 nan 8.150 nan 0.000 0.439 120 A N 1.443 124.237 122.820 -0.044 0.000 2.425 120 A HA 0.699 5.019 4.320 -0.000 0.000 0.249 120 A C 0.512 178.055 177.584 -0.067 0.000 1.084 120 A CA 0.452 52.458 52.037 -0.051 0.000 0.781 120 A CB 0.253 19.232 19.000 -0.035 0.000 1.019 120 A HN 2.297 nan 8.150 nan 0.000 0.490 121 A N 1.584 124.347 122.820 -0.095 0.000 2.401 121 A HA 0.670 4.990 4.320 -0.000 0.000 0.310 121 A C -0.718 176.772 177.584 -0.156 0.000 1.075 121 A CA -0.505 51.451 52.037 -0.135 0.000 0.746 121 A CB 1.384 20.265 19.000 -0.198 0.000 1.277 121 A HN 1.137 nan 8.150 nan 0.000 0.425 122 V N 1.812 121.616 119.914 -0.182 0.000 2.398 122 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 122 V C -0.189 175.653 176.094 -0.421 0.000 1.026 122 V CA -0.569 61.550 62.300 -0.302 0.000 0.868 122 V CB 1.242 32.884 31.823 -0.300 0.000 0.982 122 V HN 0.589 nan 8.190 nan 0.000 0.443 123 V N 5.699 125.360 119.914 -0.421 0.000 2.383 123 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 123 V C -0.872 175.013 176.094 -0.348 0.000 1.036 123 V CA -0.490 61.640 62.300 -0.284 0.000 0.889 123 V CB 0.699 32.436 31.823 -0.144 0.000 0.985 123 V HN 0.754 nan 8.190 nan 0.000 0.459 124 Y N 4.182 124.535 120.300 0.089 0.000 2.587 124 Y HA 0.730 5.280 4.550 -0.000 0.000 0.328 124 Y C 0.018 175.979 175.900 0.101 0.000 0.980 124 Y CA -0.582 57.564 58.100 0.078 0.000 1.272 124 Y CB 1.720 40.216 38.460 0.060 0.000 1.094 124 Y HN 0.441 nan 8.280 nan 0.000 0.503 125 V N 1.603 121.617 119.914 0.166 0.000 3.236 125 V HA 0.862 4.982 4.120 -0.000 0.000 0.287 125 V C -1.764 174.324 176.094 -0.011 0.000 1.491 125 V CA -0.806 61.526 62.300 0.054 0.000 1.037 125 V CB 2.286 34.141 31.823 0.053 0.000 1.160 125 V HN 0.623 nan 8.190 nan 0.000 0.453 126 A N 2.726 125.478 122.820 -0.112 0.000 2.340 126 A HA 0.939 5.259 4.320 -0.000 0.000 0.297 126 A C -0.338 177.175 177.584 -0.119 0.000 1.195 126 A CA 0.180 52.169 52.037 -0.081 0.000 0.769 126 A CB 1.174 20.131 19.000 -0.072 0.000 1.163 126 A HN 1.522 nan 8.150 nan 0.000 0.472 127 T N -0.141 114.385 114.554 -0.046 0.000 2.894 127 T HA 0.805 5.155 4.350 -0.000 0.000 0.309 127 T C -0.732 173.964 174.700 -0.007 0.000 1.208 127 T CA -0.559 61.501 62.100 -0.068 0.000 1.016 127 T CB 1.839 70.662 68.868 -0.075 0.000 1.192 127 T HN 0.922 nan 8.240 nan 0.000 0.491 131 G N -0.817 108.003 108.800 0.034 0.000 2.325 131 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 131 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 131 G C -3.540 171.479 174.900 0.198 0.000 1.274 131 G CA -0.275 44.901 45.100 0.126 0.000 0.857 131 G HN 0.035 nan 8.290 nan 0.000 0.499 132 P HA 0.368 nan 4.420 nan 0.000 0.271 132 P C 0.861 178.299 177.300 0.231 0.000 1.233 132 P CA 1.646 64.800 63.100 0.090 0.000 0.764 132 P CB 0.900 32.589 31.700 -0.019 0.000 0.825 133 G N 1.759 110.817 108.800 0.430 0.000 2.168 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 133 G C -0.004 175.031 174.900 0.226 0.000 0.997 133 G CA 0.134 45.394 45.100 0.267 0.000 0.708 133 G HN 0.828 nan 8.290 nan 0.000 0.520 134 H N -1.242 117.892 119.070 0.106 0.000 2.727 134 H HA 0.566 5.122 4.556 -0.000 0.000 0.330 134 H C -0.958 174.383 175.328 0.021 0.000 0.986 134 H CA -0.734 55.345 56.048 0.052 0.000 1.251 134 H CB 1.836 31.629 29.762 0.053 0.000 1.493 134 H HN 0.217 nan 8.280 nan 0.000 0.515 135 V N 6.312 126.316 119.914 0.149 0.000 2.483 135 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 135 V C -0.634 175.428 176.094 -0.052 0.000 1.035 135 V CA -0.625 61.667 62.300 -0.012 0.000 0.896 135 V CB 1.578 33.419 31.823 0.031 0.000 0.986 135 V HN 0.826 nan 8.190 nan 0.000 0.447 136 R N 5.095 125.479 120.500 -0.194 0.000 2.409 136 R HA 0.377 4.717 4.340 -0.000 0.000 0.313 136 R C -0.988 175.091 176.300 -0.369 0.000 0.953 136 R CA -0.639 55.292 56.100 -0.281 0.000 0.849 136 R CB 0.752 30.809 30.300 -0.404 0.000 1.171 136 R HN 0.968 nan 8.270 nan 0.000 0.458 137 H N 5.140 123.968 119.070 -0.403 0.000 2.640 137 H HA 0.128 4.684 4.556 -0.000 0.000 0.297 137 H C -0.133 174.937 175.328 -0.430 0.000 1.073 137 H CA -0.106 55.686 56.048 -0.426 0.000 1.305 137 H CB 0.713 30.242 29.762 -0.389 0.000 1.404 137 H HN 0.763 nan 8.280 nan 0.000 0.459 138 H N 3.035 121.801 119.070 -0.505 0.000 2.497 138 H HA 0.173 4.729 4.556 0.000 0.000 0.282 138 H C 0.989 175.992 175.328 -0.542 0.000 1.003 138 H CA 0.988 56.792 56.048 -0.406 0.000 1.307 138 H CB 1.010 30.622 29.762 -0.251 0.000 1.437 138 H HN 0.774 nan 8.280 nan 0.000 0.544 139 G N -0.873 107.475 108.800 -0.753 0.000 2.489 139 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 139 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 139 G C -0.660 174.020 174.900 -0.366 0.000 1.487 139 G CA -0.492 44.292 45.100 -0.526 0.000 0.795 139 G HN 0.101 nan 8.290 nan 0.000 0.513 140 R N -0.843 119.620 120.500 -0.063 0.000 3.895 140 R HA -0.090 4.250 4.340 -0.000 0.000 0.431 140 R C 1.085 177.486 176.300 0.167 0.000 0.241 140 R CA 2.039 58.185 56.100 0.076 0.000 1.369 140 R CB -1.432 28.906 30.300 0.064 0.000 1.017 140 R HN 2.724 nan 8.270 nan 0.000 0.556 141 G N 1.558 110.444 108.800 0.144 0.000 2.618 141 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.180 141 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.180 141 G C -0.477 174.664 174.900 0.402 0.000 1.092 141 G CA 0.196 45.402 45.100 0.176 0.000 0.856 141 G HN 0.624 nan 8.290 nan 0.000 0.496 142 E N -0.113 120.315 120.200 0.380 0.000 2.355 142 E HA 0.872 5.222 4.350 -0.000 0.000 0.261 142 E C -0.424 176.342 176.600 0.276 0.000 0.943 142 E CA -1.081 55.507 56.400 0.314 0.000 0.806 142 E CB 2.129 31.956 29.700 0.213 0.000 1.286 142 E HN 0.361 nan 8.360 nan 0.000 0.424 143 L N -0.127 121.172 121.223 0.126 0.000 2.393 143 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 143 L C -1.008 175.877 176.870 0.025 0.000 1.002 143 L CA -1.311 53.523 54.840 -0.011 0.000 0.818 143 L CB 2.470 44.357 42.059 -0.287 0.000 1.369 143 L HN 0.275 nan 8.230 nan 0.000 0.412 144 V N 3.119 123.044 119.914 0.019 0.000 2.443 144 V HA 0.522 4.642 4.120 -0.000 0.000 0.293 144 V C -0.207 175.864 176.094 -0.038 0.000 1.021 144 V CA -0.262 62.060 62.300 0.037 0.000 0.848 144 V CB 1.864 33.768 31.823 0.136 0.000 0.998 144 V HN 0.478 nan 8.190 nan 0.000 0.424 145 I N 2.849 123.390 120.570 -0.048 0.000 2.693 145 I HA 0.483 4.653 4.170 -0.000 0.000 0.303 145 I C 0.442 176.545 176.117 -0.024 0.000 1.025 145 I CA -0.816 60.446 61.300 -0.063 0.000 1.086 145 I CB 2.168 40.114 38.000 -0.090 0.000 1.268 145 I HN 0.562 nan 8.210 nan 0.000 0.440 146 E N 3.924 124.111 120.200 -0.021 0.000 2.409 146 E HA 0.171 4.521 4.350 -0.000 0.000 0.257 146 E C -2.324 174.277 176.600 0.003 0.000 1.150 146 E CA -1.465 54.934 56.400 -0.003 0.000 0.942 146 E CB 0.007 29.705 29.700 -0.003 0.000 0.979 146 E HN 0.274 nan 8.360 nan 0.000 0.447 147 P HA -0.010 nan 4.420 nan 0.000 0.271 147 P C -0.681 176.634 177.300 0.026 0.000 1.216 147 P CA 0.160 63.274 63.100 0.023 0.000 0.771 147 P CB 0.656 32.371 31.700 0.024 0.000 0.864 148 T N -1.984 112.595 114.554 0.042 0.000 2.926 148 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 148 T C 1.272 176.033 174.700 0.102 0.000 1.054 148 T CA -0.263 61.875 62.100 0.063 0.000 1.015 148 T CB 1.024 69.920 68.868 0.048 0.000 1.167 148 T HN 0.233 nan 8.240 nan 0.000 0.526 149 S N -0.197 115.588 115.700 0.140 0.000 2.423 149 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 149 S C 1.514 176.186 174.600 0.120 0.000 1.014 149 S CA 1.012 59.282 58.200 0.116 0.000 0.965 149 S CB -0.984 62.276 63.200 0.099 0.000 0.785 149 S HN 0.832 nan 8.310 nan 0.000 0.495 150 H N 2.240 121.324 119.070 0.023 0.000 2.521 150 H HA 0.321 4.877 4.556 -0.000 0.000 0.286 150 H C 1.945 177.293 175.328 0.033 0.000 1.034 150 H CA 0.263 56.328 56.048 0.029 0.000 1.278 150 H CB -0.933 28.851 29.762 0.038 0.000 1.386 150 H HN 0.621 nan 8.280 nan 0.000 0.567 151 G N 0.312 109.199 108.800 0.145 0.000 2.611 151 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.301 151 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.301 151 G C 1.512 176.468 174.900 0.093 0.000 1.233 151 G CA 1.133 46.288 45.100 0.091 0.000 0.993 151 G HN 0.658 nan 8.290 nan 0.000 0.553 152 A N -0.206 122.658 122.820 0.074 0.000 2.119 152 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 152 A C 2.610 180.248 177.584 0.089 0.000 1.153 152 A CA 2.202 54.282 52.037 0.073 0.000 0.692 152 A CB -1.436 17.597 19.000 0.055 0.000 0.799 152 A HN 2.163 nan 8.150 nan 0.000 0.458 153 N N 0.375 119.132 118.700 0.095 0.000 2.104 153 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 153 N C 1.855 177.447 175.510 0.137 0.000 1.024 153 N CA 1.801 54.913 53.050 0.103 0.000 0.853 153 N CB -0.617 37.926 38.487 0.094 0.000 1.008 153 N HN 0.417 nan 8.380 nan 0.000 0.424 154 L N 0.194 121.519 121.223 0.170 0.000 2.046 154 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 154 L C 2.809 179.830 176.870 0.252 0.000 1.077 154 L CA 2.142 57.097 54.840 0.192 0.000 0.747 154 L CB -0.778 41.375 42.059 0.157 0.000 0.896 154 L HN 0.479 nan 8.230 nan 0.000 0.432 155 A N -0.873 122.057 122.820 0.184 0.000 1.929 155 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 155 A C 2.424 180.116 177.584 0.180 0.000 1.176 155 A CA 1.356 53.501 52.037 0.180 0.000 0.628 155 A CB -0.994 18.069 19.000 0.106 0.000 0.816 155 A HN 0.528 nan 8.150 nan 0.000 0.444 156 A N 0.110 123.011 122.820 0.135 0.000 1.902 156 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 156 A C 2.069 179.720 177.584 0.112 0.000 1.181 156 A CA 1.538 53.641 52.037 0.109 0.000 0.623 156 A CB -0.585 18.465 19.000 0.083 0.000 0.818 156 A HN 0.492 nan 8.150 nan 0.000 0.443 157 I N -2.160 118.474 120.570 0.107 0.000 2.394 157 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 157 I C 2.176 178.282 176.117 -0.018 0.000 1.136 157 I CA 1.096 62.422 61.300 0.044 0.000 1.425 157 I CB -0.258 37.726 38.000 -0.026 0.000 1.079 157 I HN 0.296 nan 8.210 nan 0.000 0.425 158 F N 0.736 120.705 119.950 0.030 0.000 2.187 158 F HA -0.082 4.445 4.527 -0.000 0.000 0.295 158 F C 2.597 178.434 175.800 0.061 0.000 1.091 158 F CA 1.295 59.316 58.000 0.035 0.000 1.308 158 F CB -0.622 38.404 39.000 0.042 0.000 1.030 158 F HN -0.043 nan 8.300 nan 0.000 0.487 159 A N 0.103 123.071 122.820 0.248 0.000 1.883 159 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 159 A C 2.376 180.032 177.584 0.120 0.000 1.186 159 A CA 1.830 53.967 52.037 0.165 0.000 0.624 159 A CB -1.406 17.671 19.000 0.128 0.000 0.822 159 A HN 0.307 nan 8.150 nan 0.000 0.444 160 A N -0.585 122.295 122.820 0.100 0.000 2.024 160 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 160 A C 2.192 179.813 177.584 0.061 0.000 1.164 160 A CA 1.992 54.071 52.037 0.070 0.000 0.643 160 A CB -0.648 18.391 19.000 0.065 0.000 0.806 160 A HN 1.154 nan 8.150 nan 0.000 0.451 161 A N -2.217 120.647 122.820 0.074 0.000 2.308 161 A HA 0.453 4.773 4.320 -0.000 0.000 0.217 161 A C 1.543 179.154 177.584 0.044 0.000 1.216 161 A CA 1.052 53.118 52.037 0.048 0.000 0.864 161 A CB -0.555 18.455 19.000 0.017 0.000 0.902 161 A HN 1.879 nan 8.150 nan 0.000 0.499 162 G N -1.479 107.372 108.800 0.085 0.000 2.167 162 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.194 162 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.194 162 G C -0.219 174.770 174.900 0.147 0.000 1.027 162 G CA 0.000 45.160 45.100 0.099 0.000 0.717 162 G HN 0.959 nan 8.290 nan 0.000 0.501 163 V N 1.322 121.363 119.914 0.212 0.000 2.498 163 V HA 0.421 4.541 4.120 -0.000 0.000 0.283 163 V C -2.179 174.075 176.094 0.267 0.000 1.015 163 V CA -1.472 61.008 62.300 0.301 0.000 0.867 163 V CB 2.329 34.434 31.823 0.471 0.000 1.025 163 V HN 0.165 nan 8.190 nan 0.000 0.441 164 P HA 0.382 nan 4.420 nan 0.000 0.271 164 P C -0.797 176.567 177.300 0.107 0.000 1.218 164 P CA -0.047 63.140 63.100 0.146 0.000 0.780 164 P CB 1.330 33.101 31.700 0.119 0.000 0.901 165 V N 0.321 120.280 119.914 0.075 0.000 2.841 165 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 165 V C -0.016 176.098 176.094 0.034 0.000 1.090 165 V CA -0.604 61.706 62.300 0.016 0.000 0.930 165 V CB 1.833 33.635 31.823 -0.035 0.000 1.014 165 V HN 0.644 nan 8.190 nan 0.000 0.425 166 E N 0.829 121.045 120.200 0.025 0.000 2.246 166 E HA 0.680 5.030 4.350 -0.000 0.000 0.266 166 E C -0.510 176.105 176.600 0.025 0.000 0.880 166 E CA -0.682 55.738 56.400 0.033 0.000 0.762 166 E CB 1.919 31.644 29.700 0.041 0.000 1.180 166 E HN 0.655 nan 8.360 nan 0.000 0.416 167 T N 1.614 116.184 114.554 0.026 0.000 2.856 167 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 167 T C -0.034 174.682 174.700 0.027 0.000 0.980 167 T CA 0.066 62.180 62.100 0.022 0.000 1.091 167 T CB 0.983 69.867 68.868 0.026 0.000 0.936 167 T HN 0.548 nan 8.240 nan 0.000 0.503 168 S N 0.910 116.626 115.700 0.026 0.000 2.541 168 S HA 0.355 4.825 4.470 -0.000 0.000 0.280 168 S C 0.312 174.929 174.600 0.027 0.000 1.112 168 S CA -0.860 57.358 58.200 0.031 0.000 0.925 168 S CB 1.290 64.515 63.200 0.042 0.000 1.067 168 S HN 0.781 nan 8.310 nan 0.000 0.479 169 D N 2.410 122.826 120.400 0.026 0.000 2.355 169 D HA 0.066 4.706 4.640 -0.000 0.000 0.218 169 D C 0.411 176.727 176.300 0.026 0.000 1.004 169 D CA 0.405 54.418 54.000 0.023 0.000 0.880 169 D CB -0.147 40.663 40.800 0.018 0.000 0.911 169 D HN 0.341 nan 8.370 nan 0.000 0.528 170 N N 0.109 118.830 118.700 0.034 0.000 2.599 170 N HA 0.091 4.831 4.740 -0.000 0.000 0.309 170 N C 0.586 176.133 175.510 0.063 0.000 1.743 170 N CA -0.217 52.859 53.050 0.043 0.000 0.918 170 N CB 0.537 39.046 38.487 0.038 0.000 1.339 170 N HN -0.129 nan 8.380 nan 0.000 0.493 171 V N 0.298 120.246 119.914 0.057 0.000 2.594 171 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 171 V C 2.545 178.696 176.094 0.094 0.000 1.069 171 V CA 1.435 63.772 62.300 0.062 0.000 1.082 171 V CB -0.488 31.354 31.823 0.032 0.000 0.680 171 V HN 0.494 nan 8.190 nan 0.000 0.469 172 R N 0.419 120.987 120.500 0.114 0.000 2.094 172 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 172 R C 2.352 178.825 176.300 0.288 0.000 1.137 172 R CA 2.074 58.296 56.100 0.203 0.000 0.943 172 R CB -0.789 29.608 30.300 0.161 0.000 0.850 172 R HN 0.528 nan 8.270 nan 0.000 0.433 173 G N -0.204 108.700 108.800 0.174 0.000 2.418 173 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 173 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 173 G C 1.535 176.557 174.900 0.203 0.000 1.158 173 G CA 0.814 46.013 45.100 0.166 0.000 0.771 173 G HN 0.509 nan 8.290 nan 0.000 0.545 174 A N 0.511 123.428 122.820 0.162 0.000 1.902 174 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 174 A C 2.438 180.108 177.584 0.143 0.000 1.181 174 A CA 1.271 53.408 52.037 0.166 0.000 0.623 174 A CB -0.406 18.695 19.000 0.168 0.000 0.818 174 A HN 0.358 nan 8.150 nan 0.000 0.443 175 L N -2.821 118.471 121.223 0.115 0.000 2.093 175 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 175 L C 2.555 179.441 176.870 0.027 0.000 1.085 175 L CA 1.150 56.008 54.840 0.030 0.000 0.755 175 L CB -0.408 41.642 42.059 -0.016 0.000 0.904 175 L HN 0.606 nan 8.230 nan 0.000 0.435 176 W N -0.403 120.919 121.300 0.037 0.000 2.418 176 W HA -0.104 4.556 4.660 -0.000 0.000 0.292 176 W C 2.675 179.237 176.519 0.072 0.000 1.213 176 W CA 1.221 58.596 57.345 0.050 0.000 1.283 176 W CB -0.338 29.156 29.460 0.057 0.000 1.119 176 W HN 0.083 nan 8.180 nan 0.000 0.542 177 A N 0.315 123.320 122.820 0.309 0.000 1.883 177 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 177 A C 1.971 179.659 177.584 0.174 0.000 1.186 177 A CA 2.123 54.305 52.037 0.240 0.000 0.624 177 A CB -0.864 18.258 19.000 0.204 0.000 0.822 177 A HN 0.312 nan 8.150 nan 0.000 0.444 178 K N -0.739 119.738 120.400 0.129 0.000 2.057 178 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 178 K C 1.937 178.559 176.600 0.036 0.000 1.049 178 K CA 1.475 57.808 56.287 0.076 0.000 0.931 178 K CB -0.290 32.223 32.500 0.020 0.000 0.714 178 K HN 0.353 nan 8.250 nan 0.000 0.440 179 L N 1.491 122.711 121.223 -0.006 0.000 2.046 179 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 179 L C 1.903 178.765 176.870 -0.014 0.000 1.077 179 L CA 1.611 56.411 54.840 -0.065 0.000 0.747 179 L CB -0.221 41.697 42.059 -0.234 0.000 0.896 179 L HN 0.223 nan 8.230 nan 0.000 0.432 180 I N -1.220 119.382 120.570 0.053 0.000 2.252 180 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 180 I C 2.361 178.482 176.117 0.007 0.000 1.102 180 I CA 0.937 62.254 61.300 0.028 0.000 1.385 180 I CB -0.441 37.608 38.000 0.082 0.000 1.064 180 I HN 0.336 nan 8.210 nan 0.000 0.414 181 L N 1.514 122.778 121.223 0.068 0.000 1.990 181 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 181 L C 2.142 179.070 176.870 0.097 0.000 1.072 181 L CA 2.063 56.965 54.840 0.102 0.000 0.755 181 L CB -0.911 41.220 42.059 0.121 0.000 0.889 181 L HN 0.236 nan 8.230 nan 0.000 0.432 182 N N -0.974 117.760 118.700 0.057 0.000 2.244 182 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 182 N C 1.881 177.404 175.510 0.021 0.000 1.016 182 N CA 1.649 54.729 53.050 0.049 0.000 0.866 182 N CB -0.959 37.545 38.487 0.028 0.000 0.980 182 N HN 0.454 nan 8.380 nan 0.000 0.430 183 C N 0.685 119.974 119.300 -0.018 0.000 2.435 183 C HA 0.087 4.547 4.460 -0.000 0.000 0.279 183 C C 2.800 177.734 174.990 -0.093 0.000 1.321 183 C CA 0.491 59.480 59.018 -0.048 0.000 1.752 183 C CB -1.184 26.516 27.740 -0.067 0.000 1.959 183 C HN 0.479 nan 8.230 nan 0.000 0.500 184 A N -1.059 121.670 122.820 -0.152 0.000 1.897 184 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 184 A C 1.702 179.043 177.584 -0.405 0.000 1.181 184 A CA 1.545 53.385 52.037 -0.329 0.000 0.620 184 A CB -0.497 18.225 19.000 -0.463 0.000 0.821 184 A HN 0.645 nan 8.150 nan 0.000 0.443 185 Y N -1.162 119.056 120.300 -0.136 0.000 2.558 185 Y HA 0.108 4.658 4.550 -0.000 0.000 0.273 185 Y C 2.205 178.094 175.900 -0.019 0.000 1.100 185 Y CA 0.430 58.434 58.100 -0.160 0.000 1.276 185 Y CB -0.123 38.032 38.460 -0.509 0.000 1.196 185 Y HN 0.225 nan 8.280 nan 0.000 0.527 186 N N 0.689 119.482 118.700 0.155 0.000 2.106 186 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 186 N C 1.994 177.573 175.510 0.115 0.000 1.029 186 N CA 1.656 54.800 53.050 0.156 0.000 0.848 186 N CB -0.615 37.936 38.487 0.107 0.000 1.007 186 N HN 0.337 nan 8.380 nan 0.000 0.423 187 A N 0.930 123.792 122.820 0.071 0.000 1.877 187 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 187 A C 2.288 179.901 177.584 0.049 0.000 1.186 187 A CA 0.955 53.019 52.037 0.046 0.000 0.620 187 A CB -0.862 18.154 19.000 0.027 0.000 0.822 187 A HN 0.218 nan 8.150 nan 0.000 0.443 188 L N -0.571 120.684 121.223 0.053 0.000 2.042 188 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 188 L C 2.956 179.880 176.870 0.090 0.000 1.076 188 L CA 1.709 56.583 54.840 0.057 0.000 0.749 188 L CB -0.473 41.613 42.059 0.044 0.000 0.893 188 L HN 0.525 nan 8.230 nan 0.000 0.432 189 S N -0.561 115.228 115.700 0.148 0.000 2.383 189 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 189 S C 2.062 176.709 174.600 0.080 0.000 1.026 189 S CA 1.179 59.471 58.200 0.153 0.000 0.981 189 S CB -0.035 63.326 63.200 0.268 0.000 0.818 189 S HN 0.433 nan 8.310 nan 0.000 0.472 190 A N 1.174 124.036 122.820 0.071 0.000 1.897 190 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 190 A C 2.076 179.673 177.584 0.022 0.000 1.181 190 A CA 1.217 53.277 52.037 0.038 0.000 0.620 190 A CB -0.658 18.363 19.000 0.035 0.000 0.821 190 A HN 0.613 nan 8.150 nan 0.000 0.443 191 I N 0.272 120.856 120.570 0.023 0.000 2.315 191 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 191 I C 2.529 178.654 176.117 0.012 0.000 1.117 191 I CA 1.782 63.089 61.300 0.012 0.000 1.404 191 I CB -0.296 37.709 38.000 0.010 0.000 1.071 191 I HN 0.513 nan 8.210 nan 0.000 0.419 192 T N -3.165 111.401 114.554 0.021 0.000 3.044 192 T HA 0.046 4.396 4.350 -0.000 0.000 0.250 192 T C 0.841 175.548 174.700 0.012 0.000 1.081 192 T CA -0.209 61.902 62.100 0.017 0.000 1.040 192 T CB 0.166 69.050 68.868 0.026 0.000 0.962 192 T HN 0.246 nan 8.240 nan 0.000 0.506 193 Q N 0.667 120.474 119.800 0.011 0.000 2.451 193 Q HA -0.109 4.231 4.340 -0.000 0.000 0.305 193 Q C -0.759 175.236 176.000 -0.008 0.000 1.345 193 Q CA 0.507 56.309 55.803 -0.002 0.000 0.854 193 Q CB -2.228 26.505 28.738 -0.008 0.000 1.162 193 Q HN 0.659 nan 8.270 nan 0.000 0.440 194 L N 0.436 121.661 121.223 0.004 0.000 2.370 194 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 194 L C -1.982 174.879 176.870 -0.015 0.000 1.002 194 L CA -2.060 52.780 54.840 -0.001 0.000 0.818 194 L CB 2.192 44.267 42.059 0.026 0.000 1.325 194 L HN -0.100 nan 8.230 nan 0.000 0.418 195 P HA 0.085 nan 4.420 nan 0.000 0.276 195 P C -0.094 177.201 177.300 -0.008 0.000 1.252 195 P CA -0.248 62.756 63.100 -0.159 0.000 0.802 195 P CB 0.628 32.226 31.700 -0.169 0.000 1.035 196 Y N 0.536 120.823 120.300 -0.021 0.000 2.165 196 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 196 Y C 2.827 178.754 175.900 0.046 0.000 1.155 196 Y CA 1.868 59.974 58.100 0.009 0.000 1.164 196 Y CB -2.225 36.132 38.460 -0.171 0.000 0.978 196 Y HN 0.460 nan 8.280 nan 0.000 0.513 197 G N -0.258 108.629 108.800 0.146 0.000 2.432 197 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 197 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 197 G C 1.920 176.865 174.900 0.074 0.000 1.135 197 G CA 0.496 45.651 45.100 0.093 0.000 0.767 197 G HN 0.186 nan 8.290 nan 0.000 0.550 198 R N -0.220 120.316 120.500 0.060 0.000 2.093 198 R HA 0.157 4.497 4.340 -0.000 0.000 0.224 198 R C 2.499 178.838 176.300 0.065 0.000 1.101 198 R CA 0.452 56.580 56.100 0.046 0.000 0.979 198 R CB -0.988 29.327 30.300 0.025 0.000 0.877 198 R HN 0.461 nan 8.270 nan 0.000 0.441 199 L N 1.587 122.870 121.223 0.100 0.000 2.012 199 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 199 L C 2.159 179.085 176.870 0.093 0.000 1.073 199 L CA 1.562 56.469 54.840 0.111 0.000 0.748 199 L CB -0.270 41.902 42.059 0.188 0.000 0.891 199 L HN 0.026 nan 8.230 nan 0.000 0.431 200 V N -1.831 118.153 119.914 0.116 0.000 3.078 200 V HA -0.152 3.968 4.120 -0.000 0.000 0.265 200 V C 2.078 178.204 176.094 0.053 0.000 1.122 200 V CA 1.548 63.898 62.300 0.085 0.000 1.141 200 V CB -1.225 30.667 31.823 0.116 0.000 0.735 200 V HN 0.592 nan 8.190 nan 0.000 0.498 201 R N 1.344 121.873 120.500 0.049 0.000 2.362 201 R HA 0.361 4.701 4.340 -0.000 0.000 0.227 201 R C 1.131 177.446 176.300 0.025 0.000 0.905 201 R CA 0.437 56.557 56.100 0.033 0.000 1.067 201 R CB -0.145 30.173 30.300 0.030 0.000 1.078 201 R HN 0.491 nan 8.270 nan 0.000 0.516 202 G N 1.820 110.636 108.800 0.027 0.000 2.491 202 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 202 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 202 G C -0.602 174.305 174.900 0.013 0.000 1.266 202 G CA -0.429 44.682 45.100 0.019 0.000 0.844 202 G HN 0.239 nan 8.290 nan 0.000 0.571 203 E N 0.457 120.663 120.200 0.009 0.000 2.415 203 E HA 0.318 4.668 4.350 -0.000 0.000 0.263 203 E C 1.460 178.062 176.600 0.003 0.000 0.995 203 E CA 0.891 57.294 56.400 0.006 0.000 0.915 203 E CB 0.029 29.731 29.700 0.005 0.000 0.951 203 E HN 0.983 nan 8.360 nan 0.000 0.449 204 G N 2.697 111.497 108.800 0.000 0.000 2.234 204 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 204 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 204 G C 0.877 175.771 174.900 -0.010 0.000 0.987 204 G CA 0.314 45.412 45.100 -0.004 0.000 0.625 204 G HN 0.483 nan 8.290 nan 0.000 0.532 205 V N 0.711 120.621 119.914 -0.007 0.000 2.358 205 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 205 V C 2.540 178.615 176.094 -0.031 0.000 1.047 205 V CA 2.756 65.047 62.300 -0.016 0.000 1.035 205 V CB -0.517 31.306 31.823 -0.000 0.000 0.658 205 V HN 0.604 nan 8.190 nan 0.000 0.452 206 E N 0.503 120.692 120.200 -0.019 0.000 2.118 206 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 206 E C 2.276 178.857 176.600 -0.032 0.000 0.992 206 E CA 1.392 57.777 56.400 -0.026 0.000 0.804 206 E CB -0.303 29.393 29.700 -0.007 0.000 0.741 206 E HN 0.618 nan 8.360 nan 0.000 0.458 207 A N 1.127 123.933 122.820 -0.023 0.000 1.968 207 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 207 A C 1.562 179.126 177.584 -0.034 0.000 1.169 207 A CA 0.332 52.355 52.037 -0.022 0.000 0.638 207 A CB -0.188 18.804 19.000 -0.013 0.000 0.812 207 A HN 0.022 nan 8.150 nan 0.000 0.446 211 D N 1.612 121.976 120.400 -0.059 0.000 2.104 211 D HA -0.034 4.606 4.640 -0.000 0.000 0.194 211 D C 1.116 177.367 176.300 -0.083 0.000 0.994 211 D CA 1.254 55.222 54.000 -0.054 0.000 0.830 211 D CB -0.248 40.527 40.800 -0.041 0.000 0.959 211 D HN 0.045 nan 8.370 nan 0.000 0.452 215 E N 0.820 120.973 120.200 -0.079 0.000 2.051 215 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 215 E C 1.862 178.442 176.600 -0.035 0.000 0.991 215 E CA 1.671 58.045 56.400 -0.043 0.000 0.799 215 E CB -0.033 29.639 29.700 -0.047 0.000 0.748 215 E HN 0.250 nan 8.360 nan 0.000 0.449 216 C N 0.392 119.622 119.300 -0.115 0.000 2.429 216 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 216 C C 2.348 177.366 174.990 0.047 0.000 1.262 216 C CA 0.239 59.225 59.018 -0.053 0.000 1.733 216 C CB -1.005 26.631 27.740 -0.173 0.000 2.010 216 C HN 0.340 nan 8.230 nan 0.000 0.483 217 F N 2.002 121.977 119.950 0.041 0.000 2.216 217 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 217 F C 2.496 178.281 175.800 -0.025 0.000 1.085 217 F CA 0.947 58.950 58.000 0.005 0.000 1.326 217 F CB -1.447 37.552 39.000 -0.002 0.000 1.027 217 F HN 0.191 nan 8.300 nan 0.000 0.497 218 A N -0.018 122.892 122.820 0.151 0.000 1.898 218 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 218 A C 2.424 180.027 177.584 0.032 0.000 1.181 218 A CA 1.767 53.847 52.037 0.071 0.000 0.620 218 A CB -1.160 17.869 19.000 0.049 0.000 0.819 218 A HN 0.159 nan 8.150 nan 0.000 0.442 219 V N -0.069 119.872 119.914 0.045 0.000 2.343 219 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 219 V C 3.044 179.082 176.094 -0.093 0.000 1.051 219 V CA 1.885 64.206 62.300 0.034 0.000 1.036 219 V CB -1.225 30.676 31.823 0.130 0.000 0.654 219 V HN 0.601 nan 8.190 nan 0.000 0.451 220 A N -0.324 122.408 122.820 -0.148 0.000 1.933 220 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 220 A C 2.400 179.792 177.584 -0.320 0.000 1.175 220 A CA 1.739 53.488 52.037 -0.481 0.000 0.628 220 A CB -0.480 18.356 19.000 -0.273 0.000 0.814 220 A HN 0.482 nan 8.150 nan 0.000 0.444 221 R N -0.750 119.666 120.500 -0.141 0.000 2.066 221 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 221 R C 2.481 178.715 176.300 -0.110 0.000 1.131 221 R CA 1.213 57.247 56.100 -0.110 0.000 0.955 221 R CB -0.425 29.843 30.300 -0.052 0.000 0.851 221 R HN 0.505 nan 8.270 nan 0.000 0.432 222 A N 1.052 123.820 122.820 -0.087 0.000 2.019 222 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 222 A C 1.513 179.045 177.584 -0.086 0.000 1.164 222 A CA 1.236 53.233 52.037 -0.065 0.000 0.644 222 A CB -0.098 18.881 19.000 -0.035 0.000 0.805 222 A HN 0.181 nan 8.150 nan 0.000 0.449 223 E N -0.912 119.197 120.200 -0.152 0.000 2.476 223 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 223 E C 1.125 177.609 176.600 -0.193 0.000 1.064 223 E CA 0.546 56.844 56.400 -0.170 0.000 0.866 223 E CB -0.354 29.194 29.700 -0.252 0.000 0.952 223 E HN 0.734 nan 8.360 nan 0.000 0.492 224 G N 1.338 110.034 108.800 -0.174 0.000 2.179 224 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 224 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 224 G C 0.439 175.231 174.900 -0.180 0.000 1.010 224 G CA 0.479 45.494 45.100 -0.142 0.000 0.736 224 G HN 0.187 nan 8.290 nan 0.000 0.513 225 V N 0.941 120.676 119.914 -0.298 0.000 2.530 225 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 225 V C 0.843 176.819 176.094 -0.197 0.000 1.048 225 V CA -0.465 61.636 62.300 -0.331 0.000 0.997 225 V CB 1.771 33.161 31.823 -0.723 0.000 0.987 225 V HN 0.275 nan 8.190 nan 0.000 0.477 226 K N 6.038 126.369 120.400 -0.115 0.000 2.268 226 K HA 0.436 4.756 4.320 -0.000 0.000 0.276 226 K C -0.865 175.713 176.600 -0.036 0.000 1.080 226 K CA -0.270 55.975 56.287 -0.070 0.000 0.910 226 K CB 0.514 32.987 32.500 -0.044 0.000 1.163 226 K HN 0.577 nan 8.250 nan 0.000 0.465 227 L N 5.015 126.215 121.223 -0.039 0.000 2.416 227 L HA 0.406 4.746 4.340 -0.000 0.000 0.262 227 L C -1.876 174.991 176.870 -0.005 0.000 1.093 227 L CA -2.295 52.549 54.840 0.008 0.000 0.801 227 L CB 0.709 42.773 42.059 0.010 0.000 1.191 227 L HN 0.461 nan 8.230 nan 0.000 0.459 228 P HA 0.002 nan 4.420 nan 0.000 0.268 228 P C -0.306 176.979 177.300 -0.026 0.000 1.208 228 P CA -0.164 62.941 63.100 0.009 0.000 0.777 228 P CB 0.509 32.230 31.700 0.036 0.000 0.875 229 D N 0.619 121.002 120.400 -0.029 0.000 2.144 229 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 229 D C 1.151 177.418 176.300 -0.055 0.000 0.984 229 D CA 2.006 55.976 54.000 -0.049 0.000 0.834 229 D CB -0.581 40.198 40.800 -0.035 0.000 0.955 229 D HN 0.596 nan 8.370 nan 0.000 0.465 230 D N 0.322 120.705 120.400 -0.028 0.000 2.615 230 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 230 D C 1.618 177.922 176.300 0.008 0.000 1.233 230 D CA -0.028 53.962 54.000 -0.017 0.000 0.829 230 D CB -0.359 40.440 40.800 -0.002 0.000 1.024 230 D HN -0.010 nan 8.370 nan 0.000 0.490 231 V N 0.070 119.986 119.914 0.002 0.000 2.332 231 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 231 V C 2.864 179.044 176.094 0.143 0.000 1.055 231 V CA 2.945 65.291 62.300 0.075 0.000 1.038 231 V CB -0.277 31.605 31.823 0.099 0.000 0.651 231 V HN 0.589 nan 8.190 nan 0.000 0.450 232 A N -0.378 122.517 122.820 0.125 0.000 1.902 232 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 232 A C 2.130 179.791 177.584 0.127 0.000 1.181 232 A CA 2.078 54.245 52.037 0.217 0.000 0.623 232 A CB -0.719 18.398 19.000 0.196 0.000 0.818 232 A HN 0.607 nan 8.150 nan 0.000 0.443 233 L N -0.253 121.016 121.223 0.076 0.000 2.056 233 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 233 L C 2.616 179.528 176.870 0.069 0.000 1.078 233 L CA 2.123 57.000 54.840 0.061 0.000 0.749 233 L CB -0.811 41.269 42.059 0.036 0.000 0.901 233 L HN 0.330 nan 8.230 nan 0.000 0.433 234 A N -0.110 122.753 122.820 0.072 0.000 1.908 234 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 234 A C 2.286 179.932 177.584 0.102 0.000 1.181 234 A CA 2.196 54.278 52.037 0.073 0.000 0.627 234 A CB -0.912 18.130 19.000 0.069 0.000 0.818 234 A HN 0.518 nan 8.150 nan 0.000 0.445 235 I N -0.889 119.761 120.570 0.133 0.000 2.179 235 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 235 I C 2.764 179.010 176.117 0.215 0.000 1.088 235 I CA 1.432 62.839 61.300 0.178 0.000 1.357 235 I CB -0.336 37.751 38.000 0.146 0.000 1.051 235 I HN 0.301 nan 8.210 nan 0.000 0.409 236 R N 0.218 120.801 120.500 0.138 0.000 2.120 236 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 236 R C 2.217 178.603 176.300 0.143 0.000 1.123 236 R CA 0.787 56.966 56.100 0.131 0.000 0.975 236 R CB -0.241 30.105 30.300 0.076 0.000 0.866 236 R HN 0.287 nan 8.270 nan 0.000 0.446 237 R N 0.578 121.140 120.500 0.103 0.000 2.280 237 R HA 0.022 4.362 4.340 -0.000 0.000 0.207 237 R C 1.957 178.287 176.300 0.051 0.000 1.043 237 R CA 0.490 56.632 56.100 0.070 0.000 1.006 237 R CB -0.119 30.210 30.300 0.049 0.000 0.885 237 R HN 0.220 nan 8.270 nan 0.000 0.467 238 I N 0.636 121.231 120.570 0.042 0.000 2.361 238 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 238 I C 2.241 178.303 176.117 -0.092 0.000 1.133 238 I CA 1.022 62.275 61.300 -0.078 0.000 1.413 238 I CB -1.127 36.725 38.000 -0.246 0.000 1.073 238 I HN 0.018 nan 8.210 nan 0.000 0.424 239 A N 0.115 122.926 122.820 -0.016 0.000 2.070 239 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 239 A C 2.346 179.971 177.584 0.069 0.000 1.159 239 A CA 1.736 53.819 52.037 0.077 0.000 0.656 239 A CB -0.503 18.620 19.000 0.205 0.000 0.800 239 A HN 0.573 nan 8.150 nan 0.000 0.453 240 E N 0.021 120.250 120.200 0.049 0.000 2.166 240 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 240 E C 0.994 177.605 176.600 0.018 0.000 0.967 240 E CA 0.940 57.360 56.400 0.035 0.000 0.840 240 E CB 0.020 29.741 29.700 0.035 0.000 0.795 240 E HN 0.640 nan 8.360 nan 0.000 0.470 244 R N 0.230 120.666 120.500 -0.106 0.000 2.468 244 R HA 0.283 4.623 4.340 -0.000 0.000 0.280 244 R C 0.393 176.558 176.300 -0.225 0.000 0.963 244 R CA -0.178 55.839 56.100 -0.138 0.000 1.083 244 R CB 0.665 30.903 30.300 -0.103 0.000 1.200 244 R HN 0.207 nan 8.270 nan 0.000 0.541 245 Q N 0.947 120.544 119.800 -0.339 0.000 2.267 245 Q HA 0.230 4.570 4.340 -0.000 0.000 0.255 245 Q C -0.801 174.700 176.000 -0.832 0.000 0.923 245 Q CA 0.166 55.665 55.803 -0.507 0.000 0.925 245 Q CB 1.426 29.875 28.738 -0.482 0.000 1.195 245 Q HN -0.074 nan 8.270 nan 0.000 0.417 246 S N 1.376 116.747 115.700 -0.550 0.000 2.638 246 S HA 0.621 5.091 4.470 -0.000 0.000 0.298 246 S C -0.835 173.585 174.600 -0.299 0.000 1.111 246 S CA -0.642 57.296 58.200 -0.436 0.000 1.027 246 S CB 1.304 64.382 63.200 -0.203 0.000 1.064 246 S HN 0.791 nan 8.310 nan 0.000 0.525 247 S N 0.915 116.580 115.700 -0.060 0.000 2.617 247 S HA 0.220 4.690 4.470 -0.000 0.000 0.269 247 S C 1.474 176.096 174.600 0.037 0.000 1.292 247 S CA -0.058 58.206 58.200 0.107 0.000 1.010 247 S CB 0.914 64.261 63.200 0.244 0.000 0.944 247 S HN 0.773 nan 8.310 nan 0.000 0.536 248 S N 1.763 117.492 115.700 0.049 0.000 2.365 248 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 248 S C 1.769 176.385 174.600 0.026 0.000 1.039 248 S CA 1.768 59.984 58.200 0.026 0.000 1.033 248 S CB -1.928 61.291 63.200 0.031 0.000 0.887 248 S HN 0.839 nan 8.310 nan 0.000 0.447 249 T N 2.902 117.482 114.554 0.043 0.000 2.699 249 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 249 T C 2.199 176.914 174.700 0.025 0.000 1.036 249 T CA 1.511 63.633 62.100 0.036 0.000 1.147 249 T CB -0.911 67.986 68.868 0.048 0.000 0.862 249 T HN 0.662 nan 8.240 nan 0.000 0.446 250 A N 1.370 124.207 122.820 0.029 0.000 1.902 250 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 250 A C 2.299 179.880 177.584 -0.006 0.000 1.181 250 A CA 1.617 53.661 52.037 0.011 0.000 0.623 250 A CB -0.629 18.375 19.000 0.006 0.000 0.818 250 A HN 0.572 nan 8.150 nan 0.000 0.443 251 Q N -0.440 119.353 119.800 -0.010 0.000 2.123 251 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 251 Q C 1.474 177.469 176.000 -0.009 0.000 0.966 251 Q CA 1.292 57.085 55.803 -0.017 0.000 0.845 251 Q CB -0.157 28.567 28.738 -0.024 0.000 0.907 251 Q HN 0.587 nan 8.270 nan 0.000 0.439 252 D N 0.857 121.256 120.400 -0.002 0.000 2.092 252 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 252 D C 1.925 178.222 176.300 -0.005 0.000 0.994 252 D CA 1.060 55.060 54.000 -0.000 0.000 0.828 252 D CB -0.214 40.590 40.800 0.006 0.000 0.963 252 D HN 0.200 nan 8.370 nan 0.000 0.450 253 L N 0.625 121.846 121.223 -0.004 0.000 2.083 253 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 253 L C 2.522 179.386 176.870 -0.010 0.000 1.083 253 L CA 0.997 55.832 54.840 -0.008 0.000 0.752 253 L CB -0.522 41.533 42.059 -0.006 0.000 0.899 253 L HN -0.017 nan 8.230 nan 0.000 0.433 254 A N 0.319 123.132 122.820 -0.011 0.000 1.972 254 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 254 A C 2.244 179.820 177.584 -0.013 0.000 1.169 254 A CA 1.398 53.427 52.037 -0.014 0.000 0.635 254 A CB -0.380 18.610 19.000 -0.018 0.000 0.810 254 A HN 0.388 nan 8.150 nan 0.000 0.446 255 R N -1.499 118.994 120.500 -0.012 0.000 2.334 255 R HA 0.248 4.588 4.340 -0.000 0.000 0.216 255 R C 1.080 177.372 176.300 -0.013 0.000 0.905 255 R CA 0.450 56.543 56.100 -0.012 0.000 1.064 255 R CB 0.018 30.313 30.300 -0.008 0.000 1.046 255 R HN 0.637 nan 8.270 nan 0.000 0.508 256 G N 1.486 110.276 108.800 -0.015 0.000 2.160 256 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 256 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 256 G C -0.103 174.784 174.900 -0.021 0.000 1.008 256 G CA 0.370 45.458 45.100 -0.021 0.000 0.724 256 G HN 0.175 nan 8.290 nan 0.000 0.514 257 K N -0.555 119.836 120.400 -0.014 0.000 2.123 257 K HA 0.653 4.973 4.320 -0.000 0.000 0.248 257 K C 0.615 177.210 176.600 -0.008 0.000 0.969 257 K CA -1.002 55.279 56.287 -0.010 0.000 0.882 257 K CB 1.567 34.065 32.500 -0.003 0.000 1.080 257 K HN 0.379 nan 8.250 nan 0.000 0.441 258 R N 1.396 121.893 120.500 -0.004 0.000 2.340 258 R HA 0.162 4.502 4.340 -0.000 0.000 0.300 258 R C 0.412 176.720 176.300 0.014 0.000 1.069 258 R CA 0.211 56.312 56.100 0.002 0.000 0.984 258 R CB 0.710 31.014 30.300 0.007 0.000 1.003 258 R HN 0.955 nan 8.270 nan 0.000 0.459 259 S N 2.063 117.772 115.700 0.015 0.000 2.686 259 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 259 S C 0.508 175.141 174.600 0.055 0.000 1.194 259 S CA -0.575 57.642 58.200 0.027 0.000 0.990 259 S CB 1.108 64.320 63.200 0.019 0.000 1.029 259 S HN 0.650 nan 8.310 nan 0.000 0.560 260 E N -0.269 119.974 120.200 0.072 0.000 2.394 260 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 260 E C 0.848 177.515 176.600 0.113 0.000 1.044 260 E CA -0.214 56.266 56.400 0.134 0.000 0.939 260 E CB -0.143 29.624 29.700 0.112 0.000 1.089 260 E HN 0.587 nan 8.360 nan 0.000 0.456 261 I N 1.625 122.234 120.570 0.065 0.000 2.335 261 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 261 I C 1.311 177.489 176.117 0.102 0.000 1.129 261 I CA 1.514 62.858 61.300 0.072 0.000 1.402 261 I CB 0.071 38.089 38.000 0.030 0.000 1.069 261 I HN 0.033 nan 8.210 nan 0.000 0.424 262 D N -0.631 119.769 120.400 0.000 0.000 2.310 262 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 262 D C 1.476 177.502 176.300 -0.458 0.000 0.965 262 D CA 1.078 54.974 54.000 -0.174 0.000 0.879 262 D CB -0.195 40.428 40.800 -0.296 0.000 0.921 262 D HN 0.528 nan 8.370 nan 0.000 0.510 263 H N -1.152 117.921 119.070 0.005 0.000 2.672 263 H HA 0.271 4.827 4.556 -0.000 0.000 0.277 263 H C 1.433 176.716 175.328 -0.074 0.000 1.074 263 H CA -0.025 55.995 56.048 -0.046 0.000 1.173 263 H CB 1.292 31.030 29.762 -0.040 0.000 1.558 263 H HN 0.122 nan 8.280 nan 0.000 0.539 264 L N -0.322 120.908 121.223 0.012 0.000 2.956 264 L HA 0.145 4.485 4.340 -0.000 0.000 0.188 264 L C 1.541 178.387 176.870 -0.040 0.000 1.348 264 L CA -0.046 54.785 54.840 -0.014 0.000 2.334 264 L CB -0.280 41.791 42.059 0.020 0.000 2.247 264 L HN -0.067 nan 8.230 nan 0.000 1.007 265 N N 0.614 119.312 118.700 -0.003 0.000 2.289 265 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 265 N C 1.597 177.045 175.510 -0.103 0.000 1.016 265 N CA 1.185 54.224 53.050 -0.018 0.000 0.872 265 N CB -0.298 38.213 38.487 0.040 0.000 0.973 265 N HN 0.505 nan 8.380 nan 0.000 0.433 266 G N 1.171 109.876 108.800 -0.158 0.000 2.408 266 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 266 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 266 G C 1.305 176.022 174.900 -0.306 0.000 1.150 266 G CA 0.182 44.973 45.100 -0.515 0.000 0.776 266 G HN 0.200 nan 8.290 nan 0.000 0.542 267 L N 0.840 121.951 121.223 -0.187 0.000 2.017 267 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 267 L C 2.643 179.460 176.870 -0.089 0.000 1.073 267 L CA 1.634 56.395 54.840 -0.132 0.000 0.745 267 L CB -0.703 41.277 42.059 -0.132 0.000 0.894 267 L HN 0.097 nan 8.230 nan 0.000 0.432 268 I N -0.188 120.335 120.570 -0.078 0.000 2.264 268 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 268 I C 2.767 178.862 176.117 -0.035 0.000 1.111 268 I CA 0.962 62.253 61.300 -0.015 0.000 1.382 268 I CB -1.277 36.717 38.000 -0.011 0.000 1.060 268 I HN 0.116 nan 8.210 nan 0.000 0.418 269 V N 0.961 120.815 119.914 -0.100 0.000 2.261 269 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 269 V C 2.774 178.817 176.094 -0.085 0.000 1.047 269 V CA 2.078 64.313 62.300 -0.107 0.000 1.015 269 V CB -0.808 30.896 31.823 -0.198 0.000 0.642 269 V HN 0.378 nan 8.190 nan 0.000 0.446 270 R N -0.111 120.324 120.500 -0.109 0.000 2.081 270 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 270 R C 2.457 178.744 176.300 -0.021 0.000 1.131 270 R CA 1.894 57.952 56.100 -0.070 0.000 0.960 270 R CB -0.204 30.044 30.300 -0.085 0.000 0.856 270 R HN 0.295 nan 8.270 nan 0.000 0.436 271 R N -0.140 120.361 120.500 0.002 0.000 2.073 271 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 271 R C 2.140 178.463 176.300 0.040 0.000 1.120 271 R CA 1.818 57.946 56.100 0.047 0.000 0.967 271 R CB -1.007 29.362 30.300 0.115 0.000 0.862 271 R HN 0.412 nan 8.270 nan 0.000 0.436 272 G N 0.236 109.053 108.800 0.029 0.000 2.421 272 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 272 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 272 G C 1.015 175.920 174.900 0.008 0.000 1.171 272 G CA 1.019 46.131 45.100 0.020 0.000 0.775 272 G HN 0.303 nan 8.290 nan 0.000 0.543 273 D N 1.078 121.476 120.400 -0.003 0.000 2.104 273 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 273 D C 2.830 179.131 176.300 0.001 0.000 0.994 273 D CA 1.325 55.322 54.000 -0.005 0.000 0.830 273 D CB -0.499 40.293 40.800 -0.013 0.000 0.959 273 D HN 0.300 nan 8.370 nan 0.000 0.452 274 A N 0.223 123.046 122.820 0.005 0.000 2.019 274 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 274 A C 2.200 179.790 177.584 0.011 0.000 1.164 274 A CA 0.896 52.938 52.037 0.009 0.000 0.644 274 A CB -0.451 18.558 19.000 0.014 0.000 0.805 274 A HN 0.254 nan 8.150 nan 0.000 0.449 275 L N -1.870 119.361 121.223 0.013 0.000 2.640 275 L HA 0.276 4.616 4.340 -0.000 0.000 0.230 275 L C 1.497 178.371 176.870 0.007 0.000 1.123 275 L CA 0.443 55.290 54.840 0.011 0.000 0.900 275 L CB 0.060 42.128 42.059 0.015 0.000 1.146 275 L HN 0.522 nan 8.230 nan 0.000 0.484 276 G N 1.412 110.216 108.800 0.005 0.000 2.147 276 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 276 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 276 G C 0.015 174.917 174.900 0.004 0.000 1.005 276 G CA -0.154 44.948 45.100 0.003 0.000 0.713 276 G HN 0.283 nan 8.290 nan 0.000 0.515 277 I N 1.370 121.944 120.570 0.006 0.000 2.321 277 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 277 I C -1.991 174.128 176.117 0.004 0.000 0.998 277 I CA -2.553 58.751 61.300 0.007 0.000 1.227 277 I CB 1.790 39.798 38.000 0.012 0.000 1.368 277 I HN -0.154 nan 8.210 nan 0.000 0.466 278 P HA 0.016 nan 4.420 nan 0.000 0.267 278 P C -0.126 177.172 177.300 -0.004 0.000 1.205 278 P CA -0.016 63.084 63.100 -0.001 0.000 0.765 278 P CB 0.534 32.233 31.700 -0.001 0.000 0.828 279 V N 1.408 121.317 119.914 -0.007 0.000 2.711 279 V HA 0.258 4.378 4.120 -0.000 0.000 0.335 279 V C -1.925 174.161 176.094 -0.013 0.000 1.235 279 V CA -1.207 61.085 62.300 -0.013 0.000 1.250 279 V CB 0.883 32.697 31.823 -0.016 0.000 1.469 279 V HN 0.354 nan 8.190 nan 0.000 0.646 280 P HA -0.072 nan 4.420 nan 0.000 0.217 280 P C 1.716 179.011 177.300 -0.008 0.000 1.151 280 P CA 2.339 65.434 63.100 -0.007 0.000 0.828 280 P CB 0.427 32.123 31.700 -0.006 0.000 0.788 281 A N 0.546 123.357 122.820 -0.016 0.000 1.873 281 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 281 A C 2.298 179.872 177.584 -0.016 0.000 1.186 281 A CA 1.503 53.528 52.037 -0.020 0.000 0.616 281 A CB -1.461 17.519 19.000 -0.035 0.000 0.823 281 A HN 0.112 nan 8.150 nan 0.000 0.442 282 N N -0.584 118.103 118.700 -0.021 0.000 2.166 282 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 282 N C 1.941 177.461 175.510 0.017 0.000 1.019 282 N CA 1.295 54.337 53.050 -0.013 0.000 0.856 282 N CB -0.306 38.163 38.487 -0.031 0.000 0.993 282 N HN 0.551 nan 8.380 nan 0.000 0.426 283 R N 1.047 121.555 120.500 0.014 0.000 2.090 283 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 283 R C 1.995 178.333 176.300 0.065 0.000 1.110 283 R CA 0.761 56.886 56.100 0.041 0.000 0.973 283 R CB 0.010 30.321 30.300 0.019 0.000 0.869 283 R HN -0.025 nan 8.270 nan 0.000 0.440 284 V N 1.479 121.413 119.914 0.033 0.000 2.343 284 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 284 V C 2.367 178.475 176.094 0.023 0.000 1.051 284 V CA 1.532 63.846 62.300 0.023 0.000 1.036 284 V CB -0.398 31.430 31.823 0.007 0.000 0.654 284 V HN 0.320 nan 8.190 nan 0.000 0.451 285 L N -0.584 120.656 121.223 0.028 0.000 2.056 285 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 285 L C 2.651 179.544 176.870 0.039 0.000 1.078 285 L CA 1.918 56.773 54.840 0.024 0.000 0.749 285 L CB -0.885 41.184 42.059 0.017 0.000 0.901 285 L HN 0.487 nan 8.230 nan 0.000 0.433 286 H N 0.520 119.577 119.070 -0.022 0.000 2.299 286 H HA -0.149 4.407 4.556 -0.000 0.000 0.302 286 H C 2.138 177.454 175.328 -0.019 0.000 1.078 286 H CA 1.637 57.670 56.048 -0.025 0.000 1.323 286 H CB 0.318 30.060 29.762 -0.033 0.000 1.381 286 H HN 0.298 nan 8.280 nan 0.000 0.498 287 A N 1.463 124.258 122.820 -0.043 0.000 1.908 287 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 287 A C 2.864 180.388 177.584 -0.100 0.000 1.181 287 A CA 1.394 53.380 52.037 -0.084 0.000 0.627 287 A CB -0.903 18.105 19.000 0.012 0.000 0.818 287 A HN 0.446 nan 8.150 nan 0.000 0.445 288 L N -0.698 120.489 121.223 -0.060 0.000 2.056 288 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 288 L C 2.545 179.378 176.870 -0.062 0.000 1.078 288 L CA 1.053 55.865 54.840 -0.046 0.000 0.749 288 L CB -0.468 41.578 42.059 -0.022 0.000 0.901 288 L HN 0.258 nan 8.230 nan 0.000 0.433 289 V N -0.414 119.451 119.914 -0.082 0.000 2.343 289 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 289 V C 2.670 178.701 176.094 -0.106 0.000 1.051 289 V CA 1.492 63.744 62.300 -0.080 0.000 1.036 289 V CB -0.648 31.132 31.823 -0.071 0.000 0.654 289 V HN 0.410 nan 8.190 nan 0.000 0.451 290 R N -0.379 120.012 120.500 -0.182 0.000 2.092 290 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 290 R C 2.220 178.469 176.300 -0.085 0.000 1.119 290 R CA 1.155 57.155 56.100 -0.167 0.000 0.970 290 R CB -0.720 29.414 30.300 -0.277 0.000 0.864 290 R HN 0.438 nan 8.270 nan 0.000 0.440 291 L N 0.239 121.419 121.223 -0.072 0.000 2.056 291 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 291 L C 2.377 179.236 176.870 -0.019 0.000 1.078 291 L CA 1.118 55.938 54.840 -0.034 0.000 0.749 291 L CB -0.302 41.740 42.059 -0.029 0.000 0.901 291 L HN 0.092 nan 8.230 nan 0.000 0.433 292 I N -0.527 120.028 120.570 -0.026 0.000 2.202 292 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 292 I C 2.402 178.511 176.117 -0.014 0.000 1.091 292 I CA 1.240 62.530 61.300 -0.016 0.000 1.368 292 I CB -0.298 37.691 38.000 -0.018 0.000 1.058 292 I HN 0.252 nan 8.210 nan 0.000 0.410 293 E N 0.752 120.939 120.200 -0.023 0.000 2.118 293 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 293 E C 1.563 178.158 176.600 -0.007 0.000 0.992 293 E CA 1.454 57.842 56.400 -0.021 0.000 0.804 293 E CB -0.084 29.598 29.700 -0.030 0.000 0.741 293 E HN 0.468 nan 8.360 nan 0.000 0.458 294 D N 0.054 120.464 120.400 0.018 0.000 2.234 294 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 294 D C 1.690 178.066 176.300 0.127 0.000 0.962 294 D CA 0.700 54.754 54.000 0.090 0.000 0.855 294 D CB -0.001 40.854 40.800 0.093 0.000 0.951 294 D HN 0.066 nan 8.370 nan 0.000 0.500 295 K N 0.657 121.092 120.400 0.059 0.000 2.007 295 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 295 K C 1.991 178.609 176.600 0.029 0.000 1.047 295 K CA 0.824 57.143 56.287 0.053 0.000 0.937 295 K CB 0.120 32.635 32.500 0.024 0.000 0.718 295 K HN 0.031 nan 8.250 nan 0.000 0.438 296 Q N 0.345 120.144 119.800 -0.001 0.000 2.152 296 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 296 Q C 2.200 178.162 176.000 -0.064 0.000 0.985 296 Q CA 1.902 57.690 55.803 -0.025 0.000 0.863 296 Q CB -0.075 28.646 28.738 -0.028 0.000 0.904 296 Q HN 0.433 nan 8.270 nan 0.000 0.422 297 Q N -0.396 119.337 119.800 -0.112 0.000 2.123 297 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 297 Q C -0.058 175.679 176.000 -0.437 0.000 0.966 297 Q CA 0.894 56.523 55.803 -0.289 0.000 0.845 297 Q CB 0.341 28.854 28.738 -0.375 0.000 0.907 297 Q HN 0.466 nan 8.270 nan 0.000 0.439 298 H N 0.000 119.066 119.070 -0.007 0.000 2.539 298 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 298 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 298 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 298 H HN 0.000 nan 8.280 nan 0.000 0.496