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 3q1o_1_A DATA FIRST_RESID -1 DATA SEQUENCE HSLSSPNLSF YYNECERFES FLKNHHLHLE SFHPYLEKAF FEMVLNGGKR DATA SEQUENCE FRPKLFLAVL CALVGQKDYS NQQTEYFKIA LSIECLHTYS LIHDDLPCMD DATA SEQUENCE NAALRRNHPT LHAKYDETTA VLIGDALNTY SFELLSNALL ESHIIVELIK DATA SEQUENCE ILSANGGIKG MILGQALDCY FENTPLNLEQ LTFLHEHKTA KLISASLIMG DATA SEQUENCE LVASGIKDEE LFKWLQAFGL KMGLCFQVLD DIIDVTQDEE ESGKTTHLDS DATA SEQUENCE AKNSFVNLLG LERANNYAQT LKTEVLNDLD ALKPAYPLLQ ENLNALLNTL DATA SEQUENCE FKG 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.325 175.328 -0.004 0.000 0.993 -1 H CA 0.000 56.006 56.048 -0.071 0.000 1.023 -1 H CB 0.000 29.702 29.762 -0.100 0.000 1.292 0 S N 0.339 116.144 115.700 0.175 0.000 2.552 0 S HA 0.269 4.741 4.470 0.004 0.000 0.271 0 S C 0.113 174.790 174.600 0.128 0.000 1.168 0 S CA -0.811 57.462 58.200 0.121 0.000 1.026 0 S CB 0.733 63.996 63.200 0.105 0.000 1.120 0 S HN 0.334 nan 8.310 nan 0.000 0.514 1 L N 2.469 123.750 121.223 0.097 0.000 2.407 1 L HA 0.325 4.667 4.340 0.004 0.000 0.282 1 L C -0.642 176.282 176.870 0.089 0.000 1.110 1 L CA 0.592 55.482 54.840 0.082 0.000 0.863 1 L CB -0.671 41.423 42.059 0.058 0.000 1.207 1 L HN 0.480 nan 8.230 nan 0.000 0.454 2 S N 1.930 117.686 115.700 0.094 0.000 2.566 2 S HA 0.621 5.093 4.470 0.004 0.000 0.298 2 S C -0.269 174.357 174.600 0.042 0.000 1.083 2 S CA -0.683 57.566 58.200 0.082 0.000 0.978 2 S CB 1.608 64.883 63.200 0.124 0.000 1.073 2 S HN 0.738 nan 8.310 nan 0.000 0.491 3 S N 1.527 117.236 115.700 0.014 0.000 2.576 3 S HA 0.189 4.661 4.470 0.004 0.000 0.272 3 S C -1.948 172.652 174.600 0.001 0.000 1.352 3 S CA -0.651 57.548 58.200 -0.001 0.000 1.021 3 S CB -0.174 63.014 63.200 -0.020 0.000 0.887 3 S HN 0.379 nan 8.310 nan 0.000 0.542 4 P HA -0.183 nan 4.420 nan 0.000 0.216 4 P C 1.433 178.748 177.300 0.024 0.000 1.157 4 P CA 1.787 64.892 63.100 0.009 0.000 0.880 4 P CB -0.188 31.502 31.700 -0.017 0.000 0.791 5 N N -0.926 117.771 118.700 -0.006 0.000 2.043 5 N HA -0.176 4.567 4.740 0.004 0.000 0.193 5 N C 1.572 177.096 175.510 0.023 0.000 1.037 5 N CA 1.121 54.178 53.050 0.013 0.000 0.851 5 N CB -0.969 37.492 38.487 -0.042 0.000 1.027 5 N HN -0.101 nan 8.380 nan 0.000 0.422 6 L N 0.031 121.210 121.223 -0.073 0.000 2.093 6 L HA 0.074 4.417 4.340 0.004 0.000 0.208 6 L C 2.253 178.935 176.870 -0.313 0.000 1.085 6 L CA 1.471 56.176 54.840 -0.225 0.000 0.755 6 L CB -1.180 40.733 42.059 -0.242 0.000 0.904 6 L HN 0.163 nan 8.230 nan 0.000 0.435 7 S N -1.353 114.295 115.700 -0.087 0.000 2.383 7 S HA -0.180 4.292 4.470 0.004 0.000 0.227 7 S C 1.853 176.489 174.600 0.060 0.000 1.026 7 S CA 1.230 59.441 58.200 0.018 0.000 0.981 7 S CB -0.507 62.735 63.200 0.070 0.000 0.818 7 S HN 0.575 nan 8.310 nan 0.000 0.472 8 F N 1.437 121.348 119.950 -0.065 0.000 2.102 8 F HA -0.135 4.394 4.527 0.003 0.000 0.298 8 F C 1.988 177.758 175.800 -0.050 0.000 1.105 8 F CA 1.698 59.663 58.000 -0.059 0.000 1.239 8 F CB -1.045 37.897 39.000 -0.096 0.000 0.991 8 F HN 0.346 nan 8.300 nan 0.000 0.474 9 Y N 0.054 120.111 120.300 -0.405 0.000 2.128 9 Y HA -0.310 4.242 4.550 0.004 0.000 0.284 9 Y C 2.196 177.929 175.900 -0.278 0.000 1.154 9 Y CA 2.051 59.865 58.100 -0.477 0.000 1.149 9 Y CB -1.287 36.940 38.460 -0.389 0.000 0.976 9 Y HN 0.169 nan 8.280 nan 0.000 0.505 10 Y N 0.616 120.669 120.300 -0.412 0.000 2.165 10 Y HA -0.254 4.299 4.550 0.004 0.000 0.286 10 Y C 2.782 178.508 175.900 -0.291 0.000 1.155 10 Y CA 1.426 59.258 58.100 -0.446 0.000 1.164 10 Y CB -1.335 36.868 38.460 -0.428 0.000 0.978 10 Y HN 0.354 nan 8.280 nan 0.000 0.513 11 N N 0.123 118.797 118.700 -0.044 0.000 2.120 11 N HA -0.177 4.565 4.740 0.004 0.000 0.188 11 N C 1.541 177.034 175.510 -0.028 0.000 1.024 11 N CA 1.157 54.201 53.050 -0.010 0.000 0.852 11 N CB 0.142 38.651 38.487 0.037 0.000 1.003 11 N HN 0.287 nan 8.380 nan 0.000 0.424 12 E N 0.727 120.827 120.200 -0.168 0.000 2.110 12 E HA -0.123 4.229 4.350 0.004 0.000 0.193 12 E C 2.233 178.875 176.600 0.069 0.000 0.988 12 E CA 0.553 56.944 56.400 -0.015 0.000 0.804 12 E CB -0.659 28.895 29.700 -0.243 0.000 0.745 12 E HN 0.488 nan 8.360 nan 0.000 0.458 13 C N 0.941 120.180 119.300 -0.102 0.000 2.425 13 C HA -0.094 4.369 4.460 0.004 0.000 0.277 13 C C 2.539 177.549 174.990 0.033 0.000 1.280 13 C CA 0.528 59.512 59.018 -0.057 0.000 1.744 13 C CB -0.739 26.883 27.740 -0.197 0.000 1.989 13 C HN 0.490 nan 8.230 nan 0.000 0.491 14 E N 0.227 120.438 120.200 0.018 0.000 2.072 14 E HA -0.144 4.208 4.350 0.004 0.000 0.191 14 E C 2.435 179.058 176.600 0.037 0.000 0.985 14 E CA 0.861 57.280 56.400 0.033 0.000 0.801 14 E CB -0.125 29.601 29.700 0.044 0.000 0.750 14 E HN 0.576 nan 8.360 nan 0.000 0.452 15 R N -0.064 120.491 120.500 0.091 0.000 2.096 15 R HA -0.132 4.210 4.340 0.004 0.000 0.235 15 R C 2.260 178.523 176.300 -0.063 0.000 1.127 15 R CA 1.227 57.424 56.100 0.161 0.000 0.968 15 R CB -0.340 30.196 30.300 0.393 0.000 0.861 15 R HN 0.183 nan 8.270 nan 0.000 0.440 16 F N 2.173 121.790 119.950 -0.555 0.000 2.171 16 F HA -0.191 4.339 4.527 0.004 0.000 0.300 16 F C 2.211 177.821 175.800 -0.315 0.000 1.090 16 F CA 1.708 59.102 58.000 -1.009 0.000 1.293 16 F CB -0.146 38.317 39.000 -0.895 0.000 1.013 16 F HN -0.098 nan 8.300 nan 0.000 0.486 17 E N 0.292 120.274 120.200 -0.363 0.000 2.110 17 E HA -0.147 4.205 4.350 0.004 0.000 0.193 17 E C 2.151 178.604 176.600 -0.244 0.000 0.988 17 E CA 1.745 57.947 56.400 -0.330 0.000 0.804 17 E CB -0.442 29.198 29.700 -0.100 0.000 0.745 17 E HN 0.411 nan 8.360 nan 0.000 0.458 18 S N -0.251 115.372 115.700 -0.128 0.000 2.368 18 S HA -0.105 4.368 4.470 0.004 0.000 0.224 18 S C 1.638 176.212 174.600 -0.044 0.000 1.029 18 S CA 0.991 59.163 58.200 -0.045 0.000 0.988 18 S CB -0.570 62.654 63.200 0.041 0.000 0.838 18 S HN 0.457 nan 8.310 nan 0.000 0.462 19 F N 2.284 122.118 119.950 -0.194 0.000 2.095 19 F HA -0.131 4.398 4.527 0.004 0.000 0.298 19 F C 1.993 177.682 175.800 -0.186 0.000 1.104 19 F CA 1.320 59.244 58.000 -0.127 0.000 1.232 19 F CB -0.340 38.603 39.000 -0.095 0.000 0.987 19 F HN 0.147 nan 8.300 nan 0.000 0.475 20 L N 0.425 121.482 121.223 -0.278 0.000 2.046 20 L HA -0.217 4.125 4.340 0.004 0.000 0.208 20 L C 2.554 179.362 176.870 -0.103 0.000 1.077 20 L CA 1.767 56.461 54.840 -0.244 0.000 0.747 20 L CB -0.604 41.171 42.059 -0.473 0.000 0.896 20 L HN 0.156 nan 8.230 nan 0.000 0.432 21 K N -0.366 119.944 120.400 -0.150 0.000 2.148 21 K HA -0.124 4.198 4.320 0.004 0.000 0.204 21 K C 1.011 177.508 176.600 -0.172 0.000 1.050 21 K CA 1.277 57.505 56.287 -0.100 0.000 0.942 21 K CB 0.074 32.527 32.500 -0.079 0.000 0.724 21 K HN 0.409 nan 8.250 nan 0.000 0.446 22 N N 0.529 119.083 118.700 -0.244 0.000 2.268 22 N HA -0.051 4.691 4.740 0.004 0.000 0.204 22 N C -0.699 174.417 175.510 -0.657 0.000 1.124 22 N CA 0.153 52.980 53.050 -0.372 0.000 0.838 22 N CB 0.119 38.515 38.487 -0.151 0.000 0.994 22 N HN 0.229 nan 8.380 nan 0.000 0.489 23 H N 1.246 119.894 119.070 -0.704 0.000 2.782 23 H HA 0.145 4.703 4.556 0.004 0.000 0.285 23 H C -0.515 174.304 175.328 -0.848 0.000 1.093 23 H CA 0.022 55.631 56.048 -0.731 0.000 1.410 23 H CB 0.040 29.426 29.762 -0.627 0.000 1.439 23 H HN 0.073 nan 8.280 nan 0.000 0.469 24 H N 5.449 124.053 119.070 -0.776 0.000 2.489 24 H HA 0.219 4.777 4.556 0.004 0.000 0.343 24 H C -0.752 174.073 175.328 -0.837 0.000 1.086 24 H CA -0.859 54.775 56.048 -0.691 0.000 1.198 24 H CB 1.909 31.333 29.762 -0.562 0.000 1.490 24 H HN 0.535 nan 8.280 nan 0.000 0.504 25 L N 3.873 124.765 121.223 -0.553 0.000 2.287 25 L HA 0.306 4.648 4.340 0.004 0.000 0.287 25 L C -0.637 175.981 176.870 -0.420 0.000 1.022 25 L CA -0.570 54.007 54.840 -0.439 0.000 0.814 25 L CB 0.580 42.442 42.059 -0.329 0.000 1.217 25 L HN 0.601 nan 8.230 nan 0.000 0.420 26 H N 5.615 124.609 119.070 -0.125 0.000 2.652 26 H HA 0.422 4.981 4.556 0.004 0.000 0.298 26 H C -0.690 174.567 175.328 -0.117 0.000 1.076 26 H CA -0.241 55.746 56.048 -0.103 0.000 1.360 26 H CB 1.017 30.729 29.762 -0.085 0.000 1.421 26 H HN 0.434 nan 8.280 nan 0.000 0.464 27 L N 3.888 125.098 121.223 -0.020 0.000 2.298 27 L HA 0.290 4.632 4.340 0.004 0.000 0.284 27 L C -0.397 176.452 176.870 -0.035 0.000 1.013 27 L CA -0.568 54.227 54.840 -0.074 0.000 0.824 27 L CB 1.209 43.178 42.059 -0.149 0.000 1.221 27 L HN 0.677 nan 8.230 nan 0.000 0.418 28 E N 3.318 123.500 120.200 -0.031 0.000 2.081 28 E HA 0.439 4.791 4.350 0.004 0.000 0.281 28 E C -0.623 175.964 176.600 -0.022 0.000 0.986 28 E CA -0.315 56.078 56.400 -0.013 0.000 0.796 28 E CB 1.482 31.179 29.700 -0.004 0.000 1.085 28 E HN 0.565 nan 8.360 nan 0.000 0.398 29 S N 1.628 117.319 115.700 -0.015 0.000 2.636 29 S HA 0.300 4.772 4.470 0.004 0.000 0.268 29 S C -0.424 174.191 174.600 0.025 0.000 1.159 29 S CA -1.036 57.142 58.200 -0.038 0.000 0.815 29 S CB 0.048 63.136 63.200 -0.187 0.000 1.130 29 S HN 0.528 nan 8.310 nan 0.000 0.471 30 F N 0.200 120.149 119.950 -0.002 0.000 2.664 30 F HA 0.481 5.011 4.527 0.004 0.000 0.301 30 F C 0.713 176.494 175.800 -0.032 0.000 1.126 30 F CA -0.675 57.315 58.000 -0.015 0.000 1.373 30 F CB -0.328 38.657 39.000 -0.025 0.000 1.042 30 F HN 0.700 nan 8.300 nan 0.000 0.535 31 H N 3.503 122.367 119.070 -0.345 0.000 2.690 31 H HA 0.190 4.748 4.556 0.004 0.000 0.314 31 H C -1.571 173.627 175.328 -0.216 0.000 1.069 31 H CA -1.720 54.129 56.048 -0.332 0.000 1.436 31 H CB 1.737 31.253 29.762 -0.411 0.000 1.462 31 H HN 0.045 nan 8.280 nan 0.000 0.511 32 P HA -0.110 nan 4.420 nan 0.000 0.219 32 P C 0.121 177.506 177.300 0.141 0.000 1.150 32 P CA 1.250 64.335 63.100 -0.026 0.000 0.814 32 P CB 0.066 31.753 31.700 -0.021 0.000 0.787 33 Y N -4.508 115.943 120.300 0.253 0.000 2.666 33 Y HA 0.418 4.971 4.550 0.003 0.000 0.260 33 Y C 1.444 177.337 175.900 -0.011 0.000 1.089 33 Y CA -0.676 57.500 58.100 0.126 0.000 1.246 33 Y CB -0.966 37.557 38.460 0.105 0.000 1.353 33 Y HN -0.288 nan 8.280 nan 0.000 0.558 34 L N 1.692 122.861 121.223 -0.089 0.000 2.083 34 L HA -0.110 4.232 4.340 0.004 0.000 0.209 34 L C 2.436 179.245 176.870 -0.101 0.000 1.083 34 L CA 2.223 56.867 54.840 -0.327 0.000 0.752 34 L CB -0.534 41.032 42.059 -0.822 0.000 0.899 34 L HN 0.488 nan 8.230 nan 0.000 0.433 35 E N -0.809 119.356 120.200 -0.058 0.000 2.058 35 E HA -0.285 4.067 4.350 0.004 0.000 0.194 35 E C 2.167 178.822 176.600 0.093 0.000 0.997 35 E CA 1.371 57.766 56.400 -0.009 0.000 0.801 35 E CB -0.051 29.646 29.700 -0.005 0.000 0.746 35 E HN 0.323 nan 8.360 nan 0.000 0.450 36 K N -0.089 120.379 120.400 0.113 0.000 2.076 36 K HA -0.024 4.298 4.320 0.004 0.000 0.204 36 K C 1.945 178.634 176.600 0.148 0.000 1.051 36 K CA 0.937 57.310 56.287 0.143 0.000 0.949 36 K CB -0.068 32.526 32.500 0.157 0.000 0.726 36 K HN 0.135 nan 8.250 nan 0.000 0.443 37 A N 0.638 123.519 122.820 0.101 0.000 2.067 37 A HA -0.129 4.193 4.320 0.004 0.000 0.219 37 A C 1.896 179.531 177.584 0.086 0.000 1.158 37 A CA 0.794 52.846 52.037 0.025 0.000 0.661 37 A CB -0.635 18.173 19.000 -0.319 0.000 0.801 37 A HN 0.436 nan 8.150 nan 0.000 0.452 38 F N -0.881 119.059 119.950 -0.017 0.000 2.102 38 F HA -0.114 4.415 4.527 0.003 0.000 0.298 38 F C 1.569 177.430 175.800 0.101 0.000 1.105 38 F CA 1.757 59.757 58.000 -0.001 0.000 1.239 38 F CB -0.286 38.676 39.000 -0.063 0.000 0.991 38 F HN 0.223 nan 8.300 nan 0.000 0.474 39 F N 0.705 120.496 119.950 -0.265 0.000 2.695 39 F HA 0.207 4.736 4.527 0.003 0.000 0.303 39 F C 2.079 177.766 175.800 -0.188 0.000 1.091 39 F CA 0.138 57.924 58.000 -0.357 0.000 1.300 39 F CB -0.579 38.317 39.000 -0.173 0.000 1.071 39 F HN 0.085 nan 8.300 nan 0.000 0.578 40 E N -0.224 119.945 120.200 -0.052 0.000 2.049 40 E HA -0.262 4.091 4.350 0.004 0.000 0.198 40 E C 2.141 178.626 176.600 -0.191 0.000 1.007 40 E CA 1.541 57.897 56.400 -0.074 0.000 0.809 40 E CB -0.017 29.700 29.700 0.028 0.000 0.749 40 E HN 0.159 nan 8.360 nan 0.000 0.450 41 M N 0.298 119.781 119.600 -0.196 0.000 2.229 41 M HA -0.119 4.363 4.480 0.004 0.000 0.264 41 M C 2.224 178.353 176.300 -0.285 0.000 1.063 41 M CA 0.820 56.000 55.300 -0.201 0.000 1.114 41 M CB -0.315 32.202 32.600 -0.139 0.000 1.387 41 M HN 0.119 nan 8.290 nan 0.000 0.420 42 V N 0.170 119.803 119.914 -0.470 0.000 2.307 42 V HA -0.254 3.868 4.120 0.004 0.000 0.245 42 V C 2.396 178.223 176.094 -0.444 0.000 1.045 42 V CA 1.352 63.303 62.300 -0.582 0.000 1.024 42 V CB -0.699 30.391 31.823 -1.221 0.000 0.651 42 V HN 0.400 nan 8.190 nan 0.000 0.449 43 L N 0.012 120.977 121.223 -0.431 0.000 2.217 43 L HA -0.125 4.218 4.340 0.004 0.000 0.211 43 L C 2.224 178.970 176.870 -0.205 0.000 1.107 43 L CA 1.384 56.077 54.840 -0.246 0.000 0.783 43 L CB -0.783 41.192 42.059 -0.140 0.000 0.919 43 L HN 0.458 nan 8.230 nan 0.000 0.442 44 N N -0.526 118.022 118.700 -0.254 0.000 2.272 44 N HA -0.061 4.681 4.740 0.004 0.000 0.185 44 N C 0.835 176.297 175.510 -0.079 0.000 1.014 44 N CA 0.734 53.604 53.050 -0.300 0.000 0.870 44 N CB 0.111 38.415 38.487 -0.306 0.000 0.975 44 N HN 0.439 nan 8.380 nan 0.000 0.433 45 G N -1.545 107.219 108.800 -0.060 0.000 2.356 45 G HA2 0.410 4.372 3.960 0.004 0.000 0.266 45 G HA3 0.410 4.372 3.960 0.004 0.000 0.266 45 G C -1.242 173.663 174.900 0.008 0.000 1.312 45 G CA -0.424 44.676 45.100 0.001 0.000 0.922 45 G HN 0.462 nan 8.290 nan 0.000 0.480 46 G N -1.361 107.466 108.800 0.046 0.000 2.465 46 G HA2 0.346 4.308 3.960 0.004 0.000 0.681 46 G HA3 0.346 4.308 3.960 0.004 0.000 0.681 46 G C 0.125 175.085 174.900 0.099 0.000 1.340 46 G CA 0.410 45.562 45.100 0.086 0.000 0.884 46 G HN 0.878 nan 8.290 nan 0.000 0.650 47 K N -0.004 120.475 120.400 0.133 0.000 2.366 47 K HA 0.068 4.390 4.320 0.004 0.000 0.198 47 K C 1.368 178.067 176.600 0.165 0.000 1.044 47 K CA 0.450 56.820 56.287 0.138 0.000 0.973 47 K CB -0.044 32.549 32.500 0.155 0.000 0.767 47 K HN 0.393 nan 8.250 nan 0.000 0.475 48 R N -1.133 119.470 120.500 0.170 0.000 3.651 48 R HA -0.192 4.151 4.340 0.004 0.000 0.292 48 R C 0.503 176.879 176.300 0.126 0.000 1.161 48 R CA 0.317 56.515 56.100 0.163 0.000 0.787 48 R CB -2.871 27.561 30.300 0.219 0.000 1.249 48 R HN 0.280 nan 8.270 nan 0.000 0.476 49 F N 0.398 120.324 119.950 -0.040 0.000 2.126 49 F HA -0.142 4.387 4.527 0.004 0.000 0.299 49 F C 2.018 177.725 175.800 -0.154 0.000 1.096 49 F CA 2.050 59.995 58.000 -0.093 0.000 1.255 49 F CB 0.011 38.920 39.000 -0.152 0.000 0.997 49 F HN 0.113 nan 8.300 nan 0.000 0.479 50 R N -0.061 120.254 120.500 -0.310 0.000 2.062 50 R HA -0.067 4.275 4.340 0.004 0.000 0.229 50 R C -0.438 175.693 176.300 -0.281 0.000 1.128 50 R CA 1.682 57.541 56.100 -0.402 0.000 0.960 50 R CB -1.836 28.256 30.300 -0.347 0.000 0.855 50 R HN 0.267 nan 8.270 nan 0.000 0.432 51 P HA -0.146 nan 4.420 nan 0.000 0.217 51 P C 0.470 177.659 177.300 -0.186 0.000 1.150 51 P CA 1.377 64.290 63.100 -0.311 0.000 0.832 51 P CB 0.095 31.419 31.700 -0.627 0.000 0.787 52 K N -0.685 119.632 120.400 -0.137 0.000 2.103 52 K HA -0.106 4.216 4.320 0.004 0.000 0.207 52 K C 2.045 178.628 176.600 -0.028 0.000 1.048 52 K CA 1.110 57.389 56.287 -0.015 0.000 0.930 52 K CB -0.697 31.836 32.500 0.056 0.000 0.716 52 K HN 0.148 nan 8.250 nan 0.000 0.444 53 L N -0.159 120.914 121.223 -0.249 0.000 2.017 53 L HA -0.186 4.156 4.340 0.004 0.000 0.208 53 L C 2.328 179.106 176.870 -0.155 0.000 1.073 53 L CA 1.236 55.906 54.840 -0.285 0.000 0.745 53 L CB -0.417 41.353 42.059 -0.481 0.000 0.894 53 L HN 0.151 nan 8.230 nan 0.000 0.432 54 F N 0.539 120.340 119.950 -0.248 0.000 2.095 54 F HA -0.266 4.262 4.527 0.003 0.000 0.298 54 F C 2.223 177.928 175.800 -0.158 0.000 1.104 54 F CA 1.633 59.511 58.000 -0.202 0.000 1.232 54 F CB -0.067 38.804 39.000 -0.214 0.000 0.987 54 F HN -0.116 nan 8.300 nan 0.000 0.475 55 L N -0.141 120.996 121.223 -0.145 0.000 2.141 55 L HA -0.134 4.208 4.340 0.004 0.000 0.209 55 L C 2.812 179.587 176.870 -0.160 0.000 1.094 55 L CA 0.855 55.613 54.840 -0.137 0.000 0.763 55 L CB -1.094 41.027 42.059 0.103 0.000 0.908 55 L HN 0.282 nan 8.230 nan 0.000 0.437 56 A N -0.031 122.666 122.820 -0.204 0.000 1.883 56 A HA -0.166 4.156 4.320 0.004 0.000 0.217 56 A C 2.318 179.617 177.584 -0.475 0.000 1.186 56 A CA 1.974 53.624 52.037 -0.645 0.000 0.624 56 A CB -0.812 17.853 19.000 -0.559 0.000 0.822 56 A HN 0.192 nan 8.150 nan 0.000 0.444 57 V N -0.464 119.228 119.914 -0.371 0.000 2.261 57 V HA -0.223 3.899 4.120 0.004 0.000 0.246 57 V C 2.490 178.376 176.094 -0.346 0.000 1.047 57 V CA 1.971 64.071 62.300 -0.333 0.000 1.015 57 V CB -0.872 30.773 31.823 -0.297 0.000 0.642 57 V HN 0.569 nan 8.190 nan 0.000 0.446 58 L N -0.096 120.854 121.223 -0.454 0.000 2.027 58 L HA -0.142 4.200 4.340 0.004 0.000 0.206 58 L C 2.406 179.115 176.870 -0.268 0.000 1.074 58 L CA 2.107 56.672 54.840 -0.457 0.000 0.745 58 L CB -0.720 40.881 42.059 -0.764 0.000 0.898 58 L HN 0.365 nan 8.230 nan 0.000 0.433 59 C N -0.361 118.794 119.300 -0.242 0.000 2.422 59 C HA -0.070 4.392 4.460 0.004 0.000 0.279 59 C C 2.921 177.871 174.990 -0.066 0.000 1.305 59 C CA 0.661 59.591 59.018 -0.146 0.000 1.757 59 C CB -1.704 25.911 27.740 -0.207 0.000 1.962 59 C HN 0.700 nan 8.230 nan 0.000 0.499 60 A N -0.364 122.355 122.820 -0.167 0.000 2.021 60 A HA 0.144 4.466 4.320 0.004 0.000 0.216 60 A C 2.051 179.572 177.584 -0.104 0.000 1.163 60 A CA 0.905 52.856 52.037 -0.144 0.000 0.676 60 A CB -0.304 18.573 19.000 -0.205 0.000 0.818 60 A HN 0.587 nan 8.150 nan 0.000 0.453 61 L N -0.738 120.416 121.223 -0.114 0.000 2.249 61 L HA 0.119 4.461 4.340 0.004 0.000 0.207 61 L C 0.931 177.775 176.870 -0.043 0.000 1.090 61 L CA 0.370 55.166 54.840 -0.073 0.000 0.802 61 L CB 0.182 42.185 42.059 -0.093 0.000 0.947 61 L HN 0.292 nan 8.230 nan 0.000 0.453 62 V N -0.010 119.883 119.914 -0.035 0.000 2.483 62 V HA 0.676 4.798 4.120 0.004 0.000 0.295 62 V C 0.405 176.507 176.094 0.013 0.000 1.035 62 V CA -0.691 61.619 62.300 0.017 0.000 0.896 62 V CB 1.317 33.183 31.823 0.070 0.000 0.986 62 V HN 0.122 nan 8.190 nan 0.000 0.447 63 G N 4.229 113.028 108.800 -0.002 0.000 2.432 63 G HA2 0.169 4.131 3.960 0.004 0.000 0.239 63 G HA3 0.169 4.131 3.960 0.004 0.000 0.239 63 G C 0.345 175.212 174.900 -0.055 0.000 1.291 63 G CA 0.095 45.162 45.100 -0.055 0.000 0.863 63 G HN 0.957 nan 8.290 nan 0.000 0.560 64 Q N 0.993 120.653 119.800 -0.234 0.000 2.152 64 Q HA -0.201 4.142 4.340 0.004 0.000 0.206 64 Q C 2.374 178.342 176.000 -0.053 0.000 0.985 64 Q CA 1.825 57.411 55.803 -0.361 0.000 0.863 64 Q CB -0.021 28.291 28.738 -0.711 0.000 0.904 64 Q HN 0.733 nan 8.270 nan 0.000 0.422 65 K N 0.779 121.155 120.400 -0.040 0.000 2.062 65 K HA -0.150 4.172 4.320 0.004 0.000 0.205 65 K C 1.123 177.758 176.600 0.059 0.000 1.051 65 K CA 1.719 58.014 56.287 0.013 0.000 0.941 65 K CB 0.205 32.698 32.500 -0.011 0.000 0.719 65 K HN 0.113 nan 8.250 nan 0.000 0.440 66 D N -0.702 119.739 120.400 0.067 0.000 2.178 66 D HA -0.165 4.477 4.640 0.004 0.000 0.202 66 D C 1.460 177.855 176.300 0.159 0.000 0.974 66 D CA 0.880 54.932 54.000 0.087 0.000 0.841 66 D CB -0.191 40.655 40.800 0.077 0.000 0.953 66 D HN 0.297 nan 8.370 nan 0.000 0.478 67 Y N 1.329 121.688 120.300 0.099 0.000 2.200 67 Y HA -0.176 4.376 4.550 0.003 0.000 0.290 67 Y C 2.224 178.223 175.900 0.164 0.000 1.137 67 Y CA 1.214 59.446 58.100 0.220 0.000 1.163 67 Y CB -0.133 38.465 38.460 0.230 0.000 0.988 67 Y HN -0.156 nan 8.280 nan 0.000 0.518 68 S N 0.621 116.453 115.700 0.220 0.000 2.370 68 S HA -0.247 4.226 4.470 0.004 0.000 0.226 68 S C 1.528 176.095 174.600 -0.056 0.000 1.033 68 S CA 1.865 60.137 58.200 0.119 0.000 1.011 68 S CB -0.582 62.696 63.200 0.130 0.000 0.852 68 S HN 0.678 nan 8.310 nan 0.000 0.457 69 N N 0.890 119.548 118.700 -0.070 0.000 2.244 69 N HA -0.055 4.688 4.740 0.004 0.000 0.183 69 N C 1.356 176.734 175.510 -0.220 0.000 1.016 69 N CA 0.789 53.773 53.050 -0.109 0.000 0.866 69 N CB 0.003 38.445 38.487 -0.075 0.000 0.980 69 N HN 0.395 nan 8.380 nan 0.000 0.430 70 Q N 0.445 120.028 119.800 -0.361 0.000 2.247 70 Q HA 0.042 4.385 4.340 0.004 0.000 0.204 70 Q C 1.183 176.674 176.000 -0.849 0.000 0.872 70 Q CA -0.054 55.364 55.803 -0.642 0.000 0.951 70 Q CB 0.498 28.685 28.738 -0.918 0.000 1.099 70 Q HN 0.527 nan 8.270 nan 0.000 0.501 71 Q N 1.262 120.661 119.800 -0.667 0.000 2.096 71 Q HA -0.191 4.152 4.340 0.004 0.000 0.208 71 Q C 1.238 176.735 176.000 -0.838 0.000 0.993 71 Q CA 2.327 57.640 55.803 -0.816 0.000 0.862 71 Q CB 0.076 28.440 28.738 -0.624 0.000 0.915 71 Q HN 0.324 nan 8.270 nan 0.000 0.416 72 T N 1.210 115.460 114.554 -0.507 0.000 2.759 72 T HA -0.138 4.214 4.350 0.004 0.000 0.269 72 T C 1.455 176.000 174.700 -0.259 0.000 1.042 72 T CA 1.415 63.339 62.100 -0.293 0.000 1.140 72 T CB -0.157 68.694 68.868 -0.029 0.000 0.864 72 T HN 0.350 nan 8.240 nan 0.000 0.455 73 E N 0.651 120.665 120.200 -0.310 0.000 2.072 73 E HA -0.042 4.310 4.350 0.004 0.000 0.190 73 E C 2.012 178.529 176.600 -0.139 0.000 0.982 73 E CA 0.985 57.243 56.400 -0.237 0.000 0.803 73 E CB -0.540 28.965 29.700 -0.326 0.000 0.755 73 E HN 0.567 nan 8.360 nan 0.000 0.453 74 Y N 0.024 120.235 120.300 -0.148 0.000 2.224 74 Y HA -0.136 4.416 4.550 0.003 0.000 0.289 74 Y C 2.179 178.174 175.900 0.159 0.000 1.146 74 Y CA 0.356 58.471 58.100 0.024 0.000 1.182 74 Y CB -0.611 37.790 38.460 -0.098 0.000 0.983 74 Y HN -0.002 nan 8.280 nan 0.000 0.524 75 F N 0.303 120.213 119.950 -0.067 0.000 2.234 75 F HA -0.109 4.420 4.527 0.003 0.000 0.299 75 F C 2.048 177.681 175.800 -0.278 0.000 1.087 75 F CA 0.716 58.547 58.000 -0.282 0.000 1.340 75 F CB -0.906 37.526 39.000 -0.947 0.000 1.031 75 F HN 0.047 nan 8.300 nan 0.000 0.500 76 K N 0.332 120.709 120.400 -0.037 0.000 2.026 76 K HA -0.155 4.168 4.320 0.004 0.000 0.208 76 K C 2.065 178.663 176.600 -0.003 0.000 1.048 76 K CA 1.573 57.914 56.287 0.091 0.000 0.929 76 K CB -0.385 32.170 32.500 0.092 0.000 0.713 76 K HN 0.189 nan 8.250 nan 0.000 0.439 77 I N 1.098 121.626 120.570 -0.070 0.000 2.163 77 I HA -0.303 3.869 4.170 0.004 0.000 0.243 77 I C 2.516 178.324 176.117 -0.514 0.000 1.085 77 I CA 1.294 62.434 61.300 -0.265 0.000 1.347 77 I CB -0.437 37.415 38.000 -0.247 0.000 1.044 77 I HN 0.155 nan 8.210 nan 0.000 0.408 78 A N 0.556 123.061 122.820 -0.525 0.000 1.902 78 A HA -0.213 4.110 4.320 0.004 0.000 0.217 78 A C 2.265 179.707 177.584 -0.237 0.000 1.181 78 A CA 1.627 53.309 52.037 -0.593 0.000 0.623 78 A CB -0.796 17.843 19.000 -0.603 0.000 0.818 78 A HN 0.398 nan 8.150 nan 0.000 0.443 79 L N 0.684 121.981 121.223 0.125 0.000 2.141 79 L HA -0.100 4.242 4.340 0.004 0.000 0.209 79 L C 2.733 179.631 176.870 0.046 0.000 1.094 79 L CA 2.431 57.434 54.840 0.271 0.000 0.763 79 L CB -0.539 41.739 42.059 0.364 0.000 0.908 79 L HN 0.518 nan 8.230 nan 0.000 0.437 80 S N -0.775 114.873 115.700 -0.087 0.000 2.382 80 S HA -0.184 4.288 4.470 0.004 0.000 0.228 80 S C 2.051 176.542 174.600 -0.182 0.000 1.027 80 S CA 1.469 59.565 58.200 -0.174 0.000 0.991 80 S CB -0.919 62.133 63.200 -0.246 0.000 0.823 80 S HN 0.496 nan 8.310 nan 0.000 0.469 81 I N 1.596 122.044 120.570 -0.203 0.000 2.226 81 I HA -0.127 4.045 4.170 0.004 0.000 0.245 81 I C 2.956 179.036 176.117 -0.061 0.000 1.100 81 I CA 1.802 62.998 61.300 -0.173 0.000 1.374 81 I CB -0.430 37.417 38.000 -0.256 0.000 1.057 81 I HN 0.341 nan 8.210 nan 0.000 0.413 82 E N 0.635 120.825 120.200 -0.018 0.000 2.106 82 E HA -0.178 4.174 4.350 0.004 0.000 0.192 82 E C 2.228 178.855 176.600 0.044 0.000 0.984 82 E CA 1.388 57.830 56.400 0.070 0.000 0.806 82 E CB -0.240 29.546 29.700 0.142 0.000 0.750 82 E HN 0.454 nan 8.360 nan 0.000 0.458 83 C N -0.165 119.147 119.300 0.020 0.000 2.432 83 C HA -0.061 4.401 4.460 0.004 0.000 0.277 83 C C 2.630 177.651 174.990 0.051 0.000 1.249 83 C CA 0.758 59.787 59.018 0.019 0.000 1.725 83 C CB -1.105 26.692 27.740 0.096 0.000 2.028 83 C HN 0.486 nan 8.230 nan 0.000 0.477 84 L N 0.246 121.495 121.223 0.045 0.000 2.046 84 L HA -0.175 4.168 4.340 0.004 0.000 0.208 84 L C 2.643 179.602 176.870 0.150 0.000 1.077 84 L CA 2.278 57.217 54.840 0.165 0.000 0.747 84 L CB -0.742 41.345 42.059 0.046 0.000 0.896 84 L HN 0.491 nan 8.230 nan 0.000 0.432 85 H N -1.083 117.973 119.070 -0.024 0.000 2.319 85 H HA -0.162 4.396 4.556 0.004 0.000 0.299 85 H C 2.023 177.299 175.328 -0.088 0.000 1.092 85 H CA 2.369 58.376 56.048 -0.068 0.000 1.302 85 H CB -0.465 29.262 29.762 -0.058 0.000 1.373 85 H HN 0.324 nan 8.280 nan 0.000 0.497 86 T N 0.416 114.828 114.554 -0.238 0.000 2.720 86 T HA -0.228 4.124 4.350 0.004 0.000 0.268 86 T C 1.701 176.282 174.700 -0.199 0.000 1.037 86 T CA 1.553 63.486 62.100 -0.277 0.000 1.144 86 T CB -0.812 67.934 68.868 -0.204 0.000 0.864 86 T HN 0.608 nan 8.240 nan 0.000 0.444 87 Y N 3.287 123.476 120.300 -0.184 0.000 2.114 87 Y HA -0.231 4.321 4.550 0.003 0.000 0.282 87 Y C 2.556 178.333 175.900 -0.205 0.000 1.165 87 Y CA 1.549 59.529 58.100 -0.199 0.000 1.148 87 Y CB -1.084 37.273 38.460 -0.172 0.000 0.972 87 Y HN 0.282 nan 8.280 nan 0.000 0.504 88 S N 0.748 115.890 115.700 -0.930 0.000 2.383 88 S HA -0.182 4.290 4.470 0.004 0.000 0.227 88 S C 2.006 176.396 174.600 -0.350 0.000 1.026 88 S CA 1.433 59.155 58.200 -0.797 0.000 0.981 88 S CB -1.163 61.714 63.200 -0.538 0.000 0.818 88 S HN 0.581 nan 8.310 nan 0.000 0.472 89 L N 0.780 121.816 121.223 -0.313 0.000 2.012 89 L HA -0.085 4.257 4.340 0.004 0.000 0.210 89 L C 2.699 179.527 176.870 -0.070 0.000 1.073 89 L CA 1.591 56.320 54.840 -0.186 0.000 0.748 89 L CB -0.793 41.119 42.059 -0.245 0.000 0.891 89 L HN 0.302 nan 8.230 nan 0.000 0.431 90 I N -0.848 119.690 120.570 -0.054 0.000 2.163 90 I HA -0.360 3.813 4.170 0.004 0.000 0.243 90 I C 2.494 178.725 176.117 0.190 0.000 1.085 90 I CA 1.609 62.956 61.300 0.080 0.000 1.347 90 I CB -0.494 37.564 38.000 0.097 0.000 1.044 90 I HN 0.293 nan 8.210 nan 0.000 0.408 91 H N -0.757 118.307 119.070 -0.011 0.000 2.428 91 H HA -0.170 4.388 4.556 0.003 0.000 0.296 91 H C 1.771 177.078 175.328 -0.034 0.000 1.062 91 H CA 1.080 57.128 56.048 -0.000 0.000 1.350 91 H CB 0.097 29.883 29.762 0.039 0.000 1.403 91 H HN 0.348 nan 8.280 nan 0.000 0.533 92 D N 0.506 120.945 120.400 0.064 0.000 2.144 92 D HA -0.137 4.505 4.640 0.004 0.000 0.199 92 D C 1.341 177.652 176.300 0.017 0.000 0.984 92 D CA 1.117 55.129 54.000 0.020 0.000 0.834 92 D CB -0.005 40.791 40.800 -0.007 0.000 0.955 92 D HN 0.228 nan 8.370 nan 0.000 0.465 93 D N -0.318 120.105 120.400 0.039 0.000 2.349 93 D HA 0.025 4.667 4.640 0.004 0.000 0.224 93 D C 0.429 176.696 176.300 -0.055 0.000 1.029 93 D CA 0.005 54.047 54.000 0.070 0.000 0.879 93 D CB -0.016 40.883 40.800 0.164 0.000 0.906 93 D HN 0.329 nan 8.370 nan 0.000 0.528 94 L N 1.222 122.345 121.223 -0.166 0.000 2.506 94 L HA -0.021 4.321 4.340 0.004 0.000 0.281 94 L C -0.967 175.701 176.870 -0.336 0.000 1.228 94 L CA -1.052 53.553 54.840 -0.392 0.000 0.850 94 L CB 0.355 42.281 42.059 -0.222 0.000 1.110 94 L HN -0.194 nan 8.230 nan 0.000 0.496 95 P HA -0.195 nan 4.420 nan 0.000 0.216 95 P C 1.550 178.796 177.300 -0.090 0.000 1.154 95 P CA 1.475 64.478 63.100 -0.162 0.000 0.865 95 P CB -0.055 31.584 31.700 -0.103 0.000 0.789 96 C N -4.047 115.196 119.300 -0.095 0.000 2.456 96 C HA 0.173 4.636 4.460 0.004 0.000 0.279 96 C C 2.131 177.091 174.990 -0.050 0.000 1.427 96 C CA -0.131 58.851 59.018 -0.060 0.000 1.778 96 C CB -1.995 25.711 27.740 -0.057 0.000 1.842 96 C HN 0.101 nan 8.230 nan 0.000 0.531 97 M N 1.421 120.983 119.600 -0.063 0.000 1.940 97 M HA 0.250 4.732 4.480 0.004 0.000 0.160 97 M C 1.193 177.476 176.300 -0.028 0.000 1.472 97 M CA 1.152 56.429 55.300 -0.038 0.000 1.335 97 M CB 0.151 32.731 32.600 -0.033 0.000 0.822 97 M HN -0.062 nan 8.290 nan 0.000 0.567 98 D N 0.377 120.764 120.400 -0.021 0.000 2.350 98 D HA 0.063 4.705 4.640 0.004 0.000 0.213 98 D C -0.354 175.957 176.300 0.018 0.000 1.031 98 D CA 0.437 54.434 54.000 -0.005 0.000 0.861 98 D CB -0.404 40.397 40.800 0.002 0.000 0.926 98 D HN 0.439 nan 8.370 nan 0.000 0.520 99 N N 0.480 119.182 118.700 0.003 0.000 2.642 99 N HA -0.226 4.516 4.740 0.004 0.000 0.269 99 N C -1.096 174.483 175.510 0.115 0.000 1.073 99 N CA 0.642 53.717 53.050 0.041 0.000 0.748 99 N CB -0.872 37.635 38.487 0.034 0.000 0.894 99 N HN 0.177 nan 8.380 nan 0.000 0.548 100 A N 0.594 123.514 122.820 0.168 0.000 2.317 100 A HA 0.831 5.153 4.320 0.004 0.000 0.327 100 A C 1.076 178.757 177.584 0.162 0.000 1.178 100 A CA 0.017 52.144 52.037 0.149 0.000 0.817 100 A CB 1.283 20.353 19.000 0.116 0.000 1.189 100 A HN 0.692 nan 8.150 nan 0.000 0.489 101 A N 1.834 124.689 122.820 0.058 0.000 2.147 101 A HA 0.475 4.797 4.320 0.004 0.000 0.211 101 A C 0.381 177.936 177.584 -0.050 0.000 1.160 101 A CA 0.604 52.619 52.037 -0.035 0.000 0.781 101 A CB -0.127 18.854 19.000 -0.032 0.000 0.842 101 A HN 0.985 nan 8.150 nan 0.000 0.475 102 L N -0.736 120.483 121.223 -0.007 0.000 2.386 102 L HA 0.709 5.051 4.340 0.004 0.000 0.271 102 L C -0.545 176.336 176.870 0.017 0.000 0.993 102 L CA -0.502 54.334 54.840 -0.007 0.000 0.819 102 L CB 1.876 43.925 42.059 -0.017 0.000 1.294 102 L HN 0.233 nan 8.230 nan 0.000 0.414 103 R N 3.308 123.823 120.500 0.025 0.000 2.604 103 R HA 0.523 4.865 4.340 0.004 0.000 0.270 103 R C -0.670 175.663 176.300 0.054 0.000 1.052 103 R CA -0.660 55.459 56.100 0.033 0.000 0.902 103 R CB 1.478 31.794 30.300 0.026 0.000 1.233 103 R HN 0.699 nan 8.270 nan 0.000 0.455 104 R N 2.985 123.515 120.500 0.051 0.000 3.422 104 R HA -0.260 4.083 4.340 0.004 0.000 0.267 104 R C -0.558 175.826 176.300 0.140 0.000 1.074 104 R CA 0.885 57.032 56.100 0.078 0.000 0.718 104 R CB -1.686 28.650 30.300 0.060 0.000 1.157 104 R HN 0.935 nan 8.270 nan 0.000 0.440 105 N N -1.129 117.594 118.700 0.040 0.000 2.714 105 N HA -0.205 4.537 4.740 0.004 0.000 0.250 105 N C -0.629 174.714 175.510 -0.277 0.000 1.117 105 N CA 1.859 54.858 53.050 -0.085 0.000 0.719 105 N CB -0.719 37.700 38.487 -0.113 0.000 1.081 105 N HN 0.632 nan 8.380 nan 0.000 0.557 106 H N -1.628 117.419 119.070 -0.038 0.000 2.980 106 H HA 0.444 5.002 4.556 0.004 0.000 0.367 106 H C -2.453 172.837 175.328 -0.063 0.000 1.206 106 H CA -1.294 54.724 56.048 -0.050 0.000 1.126 106 H CB 1.776 31.510 29.762 -0.046 0.000 1.838 106 H HN -0.168 nan 8.280 nan 0.000 0.552 107 P HA 0.023 nan 4.420 nan 0.000 0.269 107 P C -0.327 176.940 177.300 -0.055 0.000 1.209 107 P CA -0.228 62.841 63.100 -0.052 0.000 0.776 107 P CB 0.479 32.114 31.700 -0.107 0.000 0.876 108 T N -0.153 114.335 114.554 -0.112 0.000 2.868 108 T HA 0.195 4.547 4.350 0.004 0.000 0.292 108 T C 1.486 176.121 174.700 -0.107 0.000 1.028 108 T CA -0.617 61.430 62.100 -0.088 0.000 1.059 108 T CB 0.143 68.952 68.868 -0.099 0.000 0.991 108 T HN 0.164 nan 8.240 nan 0.000 0.531 109 L N 1.060 122.323 121.223 0.067 0.000 2.079 109 L HA -0.132 4.210 4.340 0.004 0.000 0.210 109 L C 2.728 179.714 176.870 0.193 0.000 1.081 109 L CA 2.027 56.986 54.840 0.198 0.000 0.752 109 L CB -0.910 41.301 42.059 0.253 0.000 0.896 109 L HN 0.951 nan 8.230 nan 0.000 0.433 110 H N -1.758 117.378 119.070 0.110 0.000 2.502 110 H HA 0.127 4.685 4.556 0.004 0.000 0.283 110 H C 2.036 177.389 175.328 0.043 0.000 1.015 110 H CA 0.822 56.924 56.048 0.090 0.000 1.298 110 H CB -0.088 29.717 29.762 0.071 0.000 1.411 110 H HN 0.216 nan 8.280 nan 0.000 0.556 111 A N 1.204 123.737 122.820 -0.478 0.000 1.903 111 A HA -0.006 4.316 4.320 0.004 0.000 0.213 111 A C 2.269 179.716 177.584 -0.228 0.000 1.185 111 A CA 1.040 52.883 52.037 -0.325 0.000 0.628 111 A CB -0.368 18.410 19.000 -0.370 0.000 0.830 111 A HN 0.371 nan 8.150 nan 0.000 0.446 112 K N -2.027 118.195 120.400 -0.296 0.000 2.062 112 K HA -0.080 4.242 4.320 0.004 0.000 0.205 112 K C 1.256 177.505 176.600 -0.586 0.000 1.051 112 K CA 1.458 57.454 56.287 -0.485 0.000 0.941 112 K CB -0.167 31.917 32.500 -0.694 0.000 0.719 112 K HN 0.546 nan 8.250 nan 0.000 0.440 113 Y N 0.129 120.350 120.300 -0.131 0.000 2.740 113 Y HA 0.176 4.728 4.550 0.004 0.000 0.199 113 Y C 0.541 176.438 175.900 -0.005 0.000 0.981 113 Y CA 0.104 58.113 58.100 -0.152 0.000 1.479 113 Y CB 0.118 38.442 38.460 -0.227 0.000 1.152 113 Y HN 0.161 nan 8.280 nan 0.000 0.472 114 D N -1.265 119.297 120.400 0.269 0.000 2.692 114 D HA 0.060 4.702 4.640 0.004 0.000 0.290 114 D C 0.310 176.745 176.300 0.225 0.000 1.281 114 D CA -0.387 53.736 54.000 0.206 0.000 0.804 114 D CB 1.426 42.336 40.800 0.184 0.000 1.331 114 D HN 0.303 nan 8.370 nan 0.000 0.432 115 E N -0.137 120.173 120.200 0.183 0.000 2.058 115 E HA -0.165 4.187 4.350 0.004 0.000 0.194 115 E C 1.466 178.140 176.600 0.124 0.000 0.997 115 E CA 2.084 58.573 56.400 0.147 0.000 0.801 115 E CB -0.008 29.740 29.700 0.081 0.000 0.746 115 E HN 0.513 nan 8.360 nan 0.000 0.450 116 T N -0.050 114.575 114.554 0.119 0.000 2.665 116 T HA -0.171 4.182 4.350 0.004 0.000 0.268 116 T C 1.850 176.630 174.700 0.133 0.000 1.035 116 T CA 1.879 64.043 62.100 0.107 0.000 1.151 116 T CB -0.474 68.455 68.868 0.103 0.000 0.862 116 T HN 0.260 nan 8.240 nan 0.000 0.438 117 T N 1.796 116.457 114.554 0.179 0.000 2.720 117 T HA -0.076 4.277 4.350 0.004 0.000 0.268 117 T C 2.308 177.114 174.700 0.177 0.000 1.037 117 T CA 1.262 63.475 62.100 0.187 0.000 1.144 117 T CB -0.551 68.479 68.868 0.270 0.000 0.864 117 T HN 0.444 nan 8.240 nan 0.000 0.444 118 A N 0.980 123.925 122.820 0.209 0.000 1.877 118 A HA -0.051 4.271 4.320 0.004 0.000 0.216 118 A C 2.602 180.333 177.584 0.246 0.000 1.186 118 A CA 1.467 53.641 52.037 0.229 0.000 0.620 118 A CB -1.069 18.089 19.000 0.262 0.000 0.822 118 A HN 0.346 nan 8.150 nan 0.000 0.443 119 V N 0.180 120.197 119.914 0.172 0.000 2.255 119 V HA -0.298 3.825 4.120 0.004 0.000 0.247 119 V C 2.581 178.861 176.094 0.311 0.000 1.051 119 V CA 2.174 64.574 62.300 0.167 0.000 1.018 119 V CB -0.855 30.982 31.823 0.023 0.000 0.641 119 V HN 0.570 nan 8.190 nan 0.000 0.445 120 L N -1.018 120.315 121.223 0.183 0.000 2.093 120 L HA -0.133 4.209 4.340 0.004 0.000 0.208 120 L C 2.318 179.274 176.870 0.143 0.000 1.085 120 L CA 1.463 56.385 54.840 0.137 0.000 0.755 120 L CB -0.393 41.709 42.059 0.072 0.000 0.904 120 L HN 0.277 nan 8.230 nan 0.000 0.435 121 I N -0.499 120.168 120.570 0.162 0.000 2.286 121 I HA -0.146 4.026 4.170 0.004 0.000 0.245 121 I C 2.631 178.838 176.117 0.150 0.000 1.104 121 I CA 1.143 62.547 61.300 0.173 0.000 1.397 121 I CB -0.718 37.370 38.000 0.147 0.000 1.072 121 I HN 0.231 nan 8.210 nan 0.000 0.417 122 G N 0.804 109.699 108.800 0.158 0.000 2.529 122 G HA2 -0.311 3.651 3.960 0.004 0.000 0.219 122 G HA3 -0.311 3.651 3.960 0.004 0.000 0.219 122 G C 1.256 176.105 174.900 -0.085 0.000 1.177 122 G CA 1.323 46.429 45.100 0.010 0.000 0.773 122 G HN 0.280 nan 8.290 nan 0.000 0.573 123 D N 0.954 121.377 120.400 0.038 0.000 2.104 123 D HA -0.075 4.567 4.640 0.004 0.000 0.194 123 D C 2.840 179.134 176.300 -0.010 0.000 0.994 123 D CA 1.403 55.395 54.000 -0.013 0.000 0.830 123 D CB -0.622 40.236 40.800 0.097 0.000 0.959 123 D HN 0.324 nan 8.370 nan 0.000 0.452 124 A N 0.477 123.354 122.820 0.095 0.000 1.902 124 A HA -0.132 4.190 4.320 0.004 0.000 0.217 124 A C 2.403 180.171 177.584 0.306 0.000 1.181 124 A CA 1.040 53.193 52.037 0.193 0.000 0.623 124 A CB -0.794 18.360 19.000 0.257 0.000 0.818 124 A HN 0.222 nan 8.150 nan 0.000 0.443 125 L N -0.535 120.821 121.223 0.222 0.000 2.156 125 L HA -0.161 4.182 4.340 0.004 0.000 0.208 125 L C 2.437 179.349 176.870 0.071 0.000 1.095 125 L CA 1.372 56.320 54.840 0.180 0.000 0.770 125 L CB -0.569 41.511 42.059 0.036 0.000 0.914 125 L HN 0.624 nan 8.230 nan 0.000 0.439 126 N N -0.581 118.000 118.700 -0.198 0.000 2.043 126 N HA -0.215 4.527 4.740 0.004 0.000 0.193 126 N C 1.600 177.090 175.510 -0.032 0.000 1.037 126 N CA 2.033 54.822 53.050 -0.435 0.000 0.851 126 N CB 0.102 37.975 38.487 -1.022 0.000 1.027 126 N HN 0.203 nan 8.380 nan 0.000 0.422 127 T N -0.703 113.893 114.554 0.070 0.000 2.821 127 T HA -0.147 4.205 4.350 0.004 0.000 0.267 127 T C 1.513 176.367 174.700 0.256 0.000 1.046 127 T CA 0.890 63.117 62.100 0.212 0.000 1.139 127 T CB -0.521 68.433 68.868 0.143 0.000 0.871 127 T HN 0.375 nan 8.240 nan 0.000 0.454 128 Y N 1.930 122.297 120.300 0.112 0.000 2.274 128 Y HA -0.195 4.357 4.550 0.004 0.000 0.290 128 Y C 2.634 178.559 175.900 0.042 0.000 1.145 128 Y CA 0.957 59.142 58.100 0.142 0.000 1.203 128 Y CB -0.164 38.489 38.460 0.320 0.000 0.984 128 Y HN 0.137 nan 8.280 nan 0.000 0.533 129 S N 0.337 115.966 115.700 -0.117 0.000 2.380 129 S HA -0.239 4.233 4.470 0.004 0.000 0.229 129 S C 1.487 175.781 174.600 -0.510 0.000 1.043 129 S CA 1.948 59.900 58.200 -0.413 0.000 1.038 129 S CB -0.699 62.106 63.200 -0.657 0.000 0.872 129 S HN 0.477 nan 8.310 nan 0.000 0.456 130 F N 1.303 121.223 119.950 -0.050 0.000 2.293 130 F HA 0.130 4.659 4.527 0.004 0.000 0.297 130 F C 2.392 178.150 175.800 -0.069 0.000 1.089 130 F CA 0.429 58.400 58.000 -0.048 0.000 1.377 130 F CB -0.569 38.419 39.000 -0.020 0.000 1.051 130 F HN 0.203 nan 8.300 nan 0.000 0.511 131 E N 1.004 121.224 120.200 0.033 0.000 2.058 131 E HA -0.209 4.143 4.350 0.004 0.000 0.194 131 E C 2.186 178.692 176.600 -0.157 0.000 0.997 131 E CA 1.353 57.724 56.400 -0.049 0.000 0.801 131 E CB -0.279 29.407 29.700 -0.023 0.000 0.746 131 E HN 0.383 nan 8.360 nan 0.000 0.450 132 L N 0.245 121.259 121.223 -0.347 0.000 2.042 132 L HA -0.211 4.131 4.340 0.004 0.000 0.210 132 L C 2.556 179.355 176.870 -0.119 0.000 1.076 132 L CA 0.506 55.184 54.840 -0.269 0.000 0.749 132 L CB -0.353 41.501 42.059 -0.342 0.000 0.893 132 L HN 0.278 nan 8.230 nan 0.000 0.432 133 L N -0.190 120.967 121.223 -0.109 0.000 2.017 133 L HA -0.198 4.145 4.340 0.004 0.000 0.208 133 L C 2.867 179.737 176.870 -0.001 0.000 1.073 133 L CA 2.230 57.041 54.840 -0.047 0.000 0.745 133 L CB -0.815 41.234 42.059 -0.017 0.000 0.894 133 L HN 0.399 nan 8.230 nan 0.000 0.432 134 S N -1.647 114.065 115.700 0.020 0.000 2.447 134 S HA -0.085 4.387 4.470 0.004 0.000 0.233 134 S C 1.564 176.172 174.600 0.013 0.000 1.006 134 S CA 0.873 59.090 58.200 0.028 0.000 0.957 134 S CB -0.513 62.713 63.200 0.044 0.000 0.773 134 S HN 0.497 nan 8.310 nan 0.000 0.507 135 N N 1.860 120.562 118.700 0.003 0.000 2.336 135 N HA 0.292 5.034 4.740 0.004 0.000 0.189 135 N C 0.250 175.767 175.510 0.012 0.000 1.113 135 N CA 0.495 53.553 53.050 0.013 0.000 0.858 135 N CB 0.256 38.757 38.487 0.023 0.000 0.970 135 N HN 0.556 nan 8.380 nan 0.000 0.471 136 A N 0.945 123.765 122.820 -0.001 0.000 2.409 136 A HA 0.305 4.627 4.320 0.004 0.000 0.267 136 A C 0.440 178.004 177.584 -0.034 0.000 1.127 136 A CA -0.246 51.781 52.037 -0.016 0.000 0.795 136 A CB -0.012 18.978 19.000 -0.017 0.000 1.061 136 A HN 0.237 nan 8.150 nan 0.000 0.502 137 L N 4.323 125.511 121.223 -0.058 0.000 2.423 137 L HA 0.242 4.584 4.340 0.004 0.000 0.249 137 L C -0.291 176.519 176.870 -0.100 0.000 1.276 137 L CA 0.169 54.970 54.840 -0.065 0.000 1.199 137 L CB -1.053 40.971 42.059 -0.059 0.000 1.407 137 L HN 0.584 nan 8.230 nan 0.000 0.410 138 L N -0.298 120.876 121.223 -0.082 0.000 2.260 138 L HA 0.451 4.793 4.340 0.004 0.000 0.265 138 L C 0.505 177.332 176.870 -0.071 0.000 1.015 138 L CA -1.105 53.683 54.840 -0.086 0.000 0.826 138 L CB 1.394 43.415 42.059 -0.064 0.000 1.373 138 L HN 0.253 nan 8.230 nan 0.000 0.450 139 E N -0.019 120.126 120.200 -0.091 0.000 2.481 139 E HA -0.051 4.301 4.350 0.004 0.000 0.263 139 E C 0.604 177.121 176.600 -0.139 0.000 0.992 139 E CA -0.033 56.306 56.400 -0.102 0.000 0.938 139 E CB 0.761 30.370 29.700 -0.152 0.000 0.933 139 E HN 0.470 nan 8.360 nan 0.000 0.453 140 S N 2.038 117.723 115.700 -0.024 0.000 2.370 140 S HA -0.209 4.263 4.470 0.004 0.000 0.226 140 S C 1.741 176.347 174.600 0.010 0.000 1.033 140 S CA 1.453 59.659 58.200 0.011 0.000 1.011 140 S CB -0.317 62.918 63.200 0.060 0.000 0.852 140 S HN 0.643 nan 8.310 nan 0.000 0.457 141 H N 0.238 119.323 119.070 0.024 0.000 2.457 141 H HA 0.129 4.688 4.556 0.004 0.000 0.294 141 H C 1.971 177.322 175.328 0.038 0.000 1.064 141 H CA 1.015 57.079 56.048 0.026 0.000 1.330 141 H CB -0.614 29.159 29.762 0.018 0.000 1.395 141 H HN 0.404 nan 8.280 nan 0.000 0.541 142 I N 1.008 121.307 120.570 -0.452 0.000 2.202 142 I HA -0.224 3.949 4.170 0.004 0.000 0.242 142 I C 2.447 178.534 176.117 -0.049 0.000 1.091 142 I CA 0.588 61.758 61.300 -0.216 0.000 1.368 142 I CB -0.158 37.702 38.000 -0.234 0.000 1.058 142 I HN 0.104 nan 8.210 nan 0.000 0.410 143 I N 0.489 121.031 120.570 -0.047 0.000 2.151 143 I HA -0.251 3.921 4.170 0.004 0.000 0.243 143 I C 2.688 178.827 176.117 0.037 0.000 1.080 143 I CA 1.572 62.876 61.300 0.007 0.000 1.339 143 I CB -1.263 36.739 38.000 0.003 0.000 1.039 143 I HN 0.072 nan 8.210 nan 0.000 0.409 144 V N 0.787 120.723 119.914 0.037 0.000 2.287 144 V HA -0.272 3.850 4.120 0.004 0.000 0.248 144 V C 2.637 178.769 176.094 0.064 0.000 1.053 144 V CA 2.083 64.415 62.300 0.052 0.000 1.027 144 V CB -0.637 31.220 31.823 0.057 0.000 0.646 144 V HN 0.338 nan 8.190 nan 0.000 0.447 145 E N 0.149 120.391 120.200 0.069 0.000 2.110 145 E HA -0.162 4.190 4.350 0.004 0.000 0.193 145 E C 2.030 178.692 176.600 0.104 0.000 0.988 145 E CA 1.289 57.740 56.400 0.085 0.000 0.804 145 E CB -0.344 29.410 29.700 0.091 0.000 0.745 145 E HN 0.563 nan 8.360 nan 0.000 0.458 146 L N -0.155 121.124 121.223 0.094 0.000 2.056 146 L HA -0.131 4.211 4.340 0.004 0.000 0.207 146 L C 2.402 179.341 176.870 0.114 0.000 1.078 146 L CA 1.013 55.912 54.840 0.098 0.000 0.749 146 L CB -0.353 41.751 42.059 0.075 0.000 0.901 146 L HN 0.201 nan 8.230 nan 0.000 0.433 147 I N -0.457 120.190 120.570 0.128 0.000 2.252 147 I HA -0.284 3.888 4.170 0.004 0.000 0.245 147 I C 2.555 178.764 176.117 0.153 0.000 1.102 147 I CA 1.211 62.628 61.300 0.195 0.000 1.385 147 I CB -0.300 37.797 38.000 0.161 0.000 1.064 147 I HN 0.188 nan 8.210 nan 0.000 0.414 148 K N 0.851 121.310 120.400 0.099 0.000 2.044 148 K HA -0.200 4.122 4.320 0.004 0.000 0.210 148 K C 2.092 178.756 176.600 0.105 0.000 1.049 148 K CA 1.683 58.018 56.287 0.081 0.000 0.927 148 K CB -0.270 32.274 32.500 0.074 0.000 0.713 148 K HN 0.309 nan 8.250 nan 0.000 0.443 149 I N 0.565 121.209 120.570 0.124 0.000 2.163 149 I HA -0.268 3.904 4.170 0.004 0.000 0.240 149 I C 2.369 178.553 176.117 0.113 0.000 1.081 149 I CA 0.649 62.021 61.300 0.119 0.000 1.353 149 I CB -0.201 37.873 38.000 0.124 0.000 1.054 149 I HN 0.092 nan 8.210 nan 0.000 0.407 150 L N 0.794 122.101 121.223 0.140 0.000 2.083 150 L HA -0.209 4.134 4.340 0.004 0.000 0.209 150 L C 2.740 179.772 176.870 0.271 0.000 1.083 150 L CA 2.252 57.187 54.840 0.158 0.000 0.752 150 L CB -0.604 41.524 42.059 0.115 0.000 0.899 150 L HN 0.376 nan 8.230 nan 0.000 0.433 151 S N -1.044 114.850 115.700 0.324 0.000 2.387 151 S HA -0.023 4.449 4.470 0.004 0.000 0.226 151 S C 2.112 176.791 174.600 0.131 0.000 1.026 151 S CA 0.604 58.944 58.200 0.232 0.000 0.972 151 S CB -0.835 62.340 63.200 -0.042 0.000 0.814 151 S HN 0.452 nan 8.310 nan 0.000 0.477 152 A N 2.911 125.793 122.820 0.102 0.000 1.877 152 A HA -0.060 4.262 4.320 0.004 0.000 0.216 152 A C 2.217 179.851 177.584 0.084 0.000 1.186 152 A CA 1.508 53.594 52.037 0.081 0.000 0.620 152 A CB -0.830 18.214 19.000 0.073 0.000 0.822 152 A HN 0.639 nan 8.150 nan 0.000 0.443 153 N N -0.583 118.164 118.700 0.079 0.000 2.354 153 N HA -0.071 4.672 4.740 0.004 0.000 0.179 153 N C 1.650 177.203 175.510 0.072 0.000 1.021 153 N CA 1.036 54.116 53.050 0.049 0.000 0.887 153 N CB -0.096 38.399 38.487 0.013 0.000 0.974 153 N HN 0.494 nan 8.380 nan 0.000 0.437 154 G N 0.021 108.893 108.800 0.120 0.000 2.939 154 G HA2 0.160 4.122 3.960 0.004 0.000 0.210 154 G HA3 0.160 4.122 3.960 0.004 0.000 0.210 154 G C 0.772 175.786 174.900 0.189 0.000 1.160 154 G CA 0.190 45.384 45.100 0.157 0.000 0.770 154 G HN 0.265 nan 8.290 nan 0.000 0.543 155 G N 0.283 109.180 108.800 0.162 0.000 2.695 155 G HA2 0.351 4.313 3.960 0.004 0.000 0.213 155 G HA3 0.351 4.313 3.960 0.004 0.000 0.213 155 G C 0.957 175.935 174.900 0.129 0.000 1.406 155 G CA -0.167 45.022 45.100 0.149 0.000 1.049 155 G HN 0.024 nan 8.290 nan 0.000 0.573 156 I N -0.288 120.346 120.570 0.108 0.000 2.335 156 I HA -0.086 4.086 4.170 0.004 0.000 0.251 156 I C 2.373 178.554 176.117 0.107 0.000 1.129 156 I CA 1.645 63.004 61.300 0.099 0.000 1.402 156 I CB -0.032 38.013 38.000 0.075 0.000 1.069 156 I HN 0.407 nan 8.210 nan 0.000 0.424 157 K N -0.259 120.207 120.400 0.111 0.000 2.418 157 K HA 0.174 4.496 4.320 0.004 0.000 0.195 157 K C 1.363 178.081 176.600 0.196 0.000 1.035 157 K CA 0.599 56.967 56.287 0.135 0.000 1.003 157 K CB 0.111 32.676 32.500 0.110 0.000 0.793 157 K HN 0.535 nan 8.250 nan 0.000 0.494 158 G N 0.365 109.262 108.800 0.162 0.000 2.851 158 G HA2 -0.047 3.916 3.960 0.004 0.000 0.208 158 G HA3 -0.047 3.916 3.960 0.004 0.000 0.208 158 G C 0.852 175.842 174.900 0.149 0.000 1.894 158 G CA -0.306 44.879 45.100 0.142 0.000 0.732 158 G HN -0.090 nan 8.290 nan 0.000 0.802 159 M N 0.284 119.946 119.600 0.102 0.000 2.108 159 M HA -0.041 4.441 4.480 0.004 0.000 0.257 159 M C 2.505 178.873 176.300 0.113 0.000 1.071 159 M CA 1.638 56.995 55.300 0.095 0.000 1.093 159 M CB -0.676 31.970 32.600 0.077 0.000 1.345 159 M HN 0.336 nan 8.290 nan 0.000 0.403 160 I N -0.085 120.561 120.570 0.127 0.000 2.353 160 I HA -0.287 3.886 4.170 0.004 0.000 0.248 160 I C 2.256 178.445 176.117 0.120 0.000 1.119 160 I CA 0.414 61.790 61.300 0.126 0.000 1.417 160 I CB -0.459 37.626 38.000 0.142 0.000 1.078 160 I HN 0.276 nan 8.210 nan 0.000 0.421 161 L N 1.206 122.503 121.223 0.122 0.000 2.013 161 L HA -0.145 4.197 4.340 0.004 0.000 0.212 161 L C 2.356 179.302 176.870 0.126 0.000 1.073 161 L CA 2.362 57.266 54.840 0.106 0.000 0.753 161 L CB -1.460 40.640 42.059 0.069 0.000 0.890 161 L HN 0.231 nan 8.230 nan 0.000 0.432 162 G N -1.405 107.486 108.800 0.152 0.000 2.476 162 G HA2 -0.291 3.671 3.960 0.004 0.000 0.218 162 G HA3 -0.291 3.671 3.960 0.004 0.000 0.218 162 G C 1.454 176.453 174.900 0.165 0.000 1.164 162 G CA 0.716 45.922 45.100 0.178 0.000 0.768 162 G HN 0.472 nan 8.290 nan 0.000 0.560 163 Q N 0.317 120.196 119.800 0.131 0.000 2.079 163 Q HA 0.001 4.343 4.340 0.004 0.000 0.200 163 Q C 3.041 179.113 176.000 0.120 0.000 0.974 163 Q CA 1.413 57.283 55.803 0.111 0.000 0.840 163 Q CB -0.643 28.146 28.738 0.085 0.000 0.898 163 Q HN 0.451 nan 8.270 nan 0.000 0.430 164 A N 0.787 123.679 122.820 0.120 0.000 1.933 164 A HA -0.136 4.187 4.320 0.004 0.000 0.218 164 A C 2.260 179.943 177.584 0.165 0.000 1.175 164 A CA 1.002 53.108 52.037 0.115 0.000 0.628 164 A CB -0.677 18.373 19.000 0.083 0.000 0.814 164 A HN 0.296 nan 8.150 nan 0.000 0.444 165 L N -0.705 120.649 121.223 0.218 0.000 2.017 165 L HA -0.198 4.145 4.340 0.004 0.000 0.208 165 L C 2.473 179.563 176.870 0.366 0.000 1.073 165 L CA 1.688 56.745 54.840 0.361 0.000 0.745 165 L CB -0.583 41.680 42.059 0.341 0.000 0.894 165 L HN 0.361 nan 8.230 nan 0.000 0.432 166 D N -0.448 120.102 120.400 0.249 0.000 2.133 166 D HA -0.201 4.441 4.640 0.004 0.000 0.195 166 D C 2.192 178.582 176.300 0.150 0.000 0.997 166 D CA 1.421 55.539 54.000 0.197 0.000 0.840 166 D CB -0.041 40.851 40.800 0.154 0.000 0.947 166 D HN 0.334 nan 8.370 nan 0.000 0.452 167 C N -0.601 118.774 119.300 0.125 0.000 2.486 167 C HA -0.038 4.424 4.460 0.004 0.000 0.279 167 C C 2.437 177.455 174.990 0.046 0.000 1.302 167 C CA 0.171 59.232 59.018 0.071 0.000 1.720 167 C CB -1.285 26.491 27.740 0.060 0.000 2.030 167 C HN 0.413 nan 8.230 nan 0.000 0.490 168 Y N 0.389 120.644 120.300 -0.075 0.000 2.200 168 Y HA -0.053 4.499 4.550 0.004 0.000 0.290 168 Y C 1.412 177.090 175.900 -0.370 0.000 1.137 168 Y CA 1.571 59.510 58.100 -0.268 0.000 1.163 168 Y CB -0.288 37.916 38.460 -0.427 0.000 0.988 168 Y HN 0.318 nan 8.280 nan 0.000 0.518 169 F N 1.066 121.032 119.950 0.027 0.000 2.713 169 F HA 0.160 4.689 4.527 0.003 0.000 0.294 169 F C 1.744 177.510 175.800 -0.058 0.000 1.152 169 F CA 0.032 58.002 58.000 -0.050 0.000 1.385 169 F CB -0.601 38.428 39.000 0.049 0.000 0.981 169 F HN 0.243 nan 8.300 nan 0.000 0.514 170 E N -0.556 119.662 120.200 0.030 0.000 2.204 170 E HA -0.219 4.133 4.350 0.004 0.000 0.195 170 E C 1.001 177.601 176.600 -0.001 0.000 0.990 170 E CA 1.818 58.227 56.400 0.016 0.000 0.821 170 E CB -0.346 29.345 29.700 -0.016 0.000 0.750 170 E HN 0.477 nan 8.360 nan 0.000 0.477 171 N N -0.173 118.510 118.700 -0.029 0.000 2.432 171 N HA 0.021 4.764 4.740 0.004 0.000 0.174 171 N C -0.350 175.162 175.510 0.003 0.000 1.037 171 N CA 0.583 53.618 53.050 -0.025 0.000 0.892 171 N CB 0.567 39.020 38.487 -0.057 0.000 1.049 171 N HN -0.032 nan 8.380 nan 0.000 0.442 172 T N 3.213 117.794 114.554 0.045 0.000 2.853 172 T HA 0.156 4.508 4.350 0.004 0.000 0.298 172 T C -2.577 172.152 174.700 0.048 0.000 0.978 172 T CA -0.856 61.295 62.100 0.087 0.000 1.152 172 T CB 1.141 70.164 68.868 0.259 0.000 0.914 172 T HN -0.004 nan 8.240 nan 0.000 0.539 173 P HA 0.354 nan 4.420 nan 0.000 0.287 173 P C -0.483 176.771 177.300 -0.077 0.000 1.281 173 P CA -0.431 62.647 63.100 -0.037 0.000 0.781 173 P CB 0.500 32.176 31.700 -0.040 0.000 0.903 174 L N 2.997 124.151 121.223 -0.116 0.000 2.375 174 L HA 0.427 4.769 4.340 0.004 0.000 0.268 174 L C 1.242 178.006 176.870 -0.178 0.000 1.058 174 L CA -0.922 53.812 54.840 -0.178 0.000 0.803 174 L CB 0.635 42.565 42.059 -0.216 0.000 1.212 174 L HN 0.382 nan 8.230 nan 0.000 0.451 175 N N 0.472 119.065 118.700 -0.179 0.000 2.327 175 N HA 0.075 4.818 4.740 0.004 0.000 0.257 175 N C 0.464 175.846 175.510 -0.213 0.000 1.281 175 N CA -0.545 52.403 53.050 -0.170 0.000 0.942 175 N CB 0.437 38.846 38.487 -0.130 0.000 1.199 175 N HN 0.507 nan 8.380 nan 0.000 0.532 176 L N -0.802 120.295 121.223 -0.211 0.000 2.093 176 L HA 0.011 4.353 4.340 0.004 0.000 0.208 176 L C 2.090 178.866 176.870 -0.157 0.000 1.085 176 L CA 1.703 56.379 54.840 -0.274 0.000 0.755 176 L CB -0.984 40.938 42.059 -0.228 0.000 0.904 176 L HN 0.842 nan 8.230 nan 0.000 0.435 177 E N -1.181 118.970 120.200 -0.082 0.000 2.106 177 E HA -0.252 4.100 4.350 0.004 0.000 0.192 177 E C 2.085 178.683 176.600 -0.003 0.000 0.984 177 E CA 1.193 57.586 56.400 -0.013 0.000 0.806 177 E CB 0.015 29.704 29.700 -0.018 0.000 0.750 177 E HN 0.657 nan 8.360 nan 0.000 0.458 178 Q N -0.072 119.677 119.800 -0.086 0.000 2.083 178 Q HA -0.133 4.209 4.340 0.004 0.000 0.198 178 Q C 2.235 178.214 176.000 -0.034 0.000 0.969 178 Q CA 0.861 56.604 55.803 -0.100 0.000 0.838 178 Q CB -0.037 28.570 28.738 -0.218 0.000 0.900 178 Q HN 0.227 nan 8.270 nan 0.000 0.436 179 L N 0.410 121.551 121.223 -0.138 0.000 2.083 179 L HA -0.152 4.190 4.340 0.004 0.000 0.209 179 L C 2.073 178.875 176.870 -0.113 0.000 1.083 179 L CA 1.867 56.575 54.840 -0.220 0.000 0.752 179 L CB -0.709 41.078 42.059 -0.452 0.000 0.899 179 L HN 0.147 nan 8.230 nan 0.000 0.433 180 T N -0.779 113.801 114.554 0.043 0.000 2.708 180 T HA -0.238 4.114 4.350 0.004 0.000 0.266 180 T C 1.656 176.507 174.700 0.252 0.000 1.037 180 T CA 1.878 64.115 62.100 0.227 0.000 1.146 180 T CB -0.557 68.455 68.868 0.239 0.000 0.865 180 T HN 0.378 nan 8.240 nan 0.000 0.435 181 F N 1.385 121.395 119.950 0.100 0.000 2.095 181 F HA -0.054 4.474 4.527 0.002 0.000 0.298 181 F C 2.083 178.029 175.800 0.243 0.000 1.104 181 F CA 1.023 59.120 58.000 0.162 0.000 1.232 181 F CB -0.425 38.612 39.000 0.060 0.000 0.987 181 F HN 0.053 nan 8.300 nan 0.000 0.475 182 L N -0.450 120.989 121.223 0.360 0.000 1.989 182 L HA -0.297 4.045 4.340 0.004 0.000 0.211 182 L C 2.562 179.634 176.870 0.336 0.000 1.071 182 L CA 1.774 56.794 54.840 0.301 0.000 0.749 182 L CB -0.789 41.414 42.059 0.240 0.000 0.890 182 L HN 0.125 nan 8.230 nan 0.000 0.431 183 H N 0.056 119.233 119.070 0.178 0.000 2.387 183 H HA -0.157 4.401 4.556 0.003 0.000 0.299 183 H C 2.222 177.590 175.328 0.067 0.000 1.090 183 H CA 1.613 57.742 56.048 0.134 0.000 1.332 183 H CB -0.140 29.718 29.762 0.159 0.000 1.386 183 H HN 0.496 nan 8.280 nan 0.000 0.516 184 E N -0.713 119.585 120.200 0.163 0.000 2.110 184 E HA -0.163 4.190 4.350 0.004 0.000 0.193 184 E C 1.751 178.251 176.600 -0.166 0.000 0.988 184 E CA 1.078 57.458 56.400 -0.034 0.000 0.804 184 E CB 0.042 29.674 29.700 -0.113 0.000 0.745 184 E HN 0.619 nan 8.360 nan 0.000 0.458 185 H N 0.011 119.007 119.070 -0.122 0.000 2.329 185 H HA 0.046 4.604 4.556 0.003 0.000 0.306 185 H C 1.929 177.246 175.328 -0.019 0.000 1.062 185 H CA 1.157 57.136 56.048 -0.115 0.000 1.364 185 H CB 0.054 29.703 29.762 -0.189 0.000 1.409 185 H HN -0.094 nan 8.280 nan 0.000 0.519 186 K N -0.287 120.206 120.400 0.154 0.000 2.113 186 K HA -0.154 4.168 4.320 0.004 0.000 0.208 186 K C 0.866 177.501 176.600 0.059 0.000 1.047 186 K CA 2.116 58.470 56.287 0.111 0.000 0.928 186 K CB 0.156 32.739 32.500 0.138 0.000 0.716 186 K HN 0.299 nan 8.250 nan 0.000 0.446 187 T N -1.611 112.965 114.554 0.037 0.000 3.176 187 T HA 0.212 4.564 4.350 0.004 0.000 0.259 187 T C 1.493 176.174 174.700 -0.032 0.000 0.978 187 T CA 0.257 62.368 62.100 0.019 0.000 1.050 187 T CB 0.216 69.114 68.868 0.049 0.000 1.136 187 T HN 0.230 nan 8.240 nan 0.000 0.465 188 A N 1.565 124.358 122.820 -0.046 0.000 2.014 188 A HA 0.046 4.368 4.320 0.004 0.000 0.218 188 A C 2.120 179.623 177.584 -0.134 0.000 1.163 188 A CA 1.471 53.453 52.037 -0.092 0.000 0.652 188 A CB -0.330 18.614 19.000 -0.094 0.000 0.808 188 A HN 0.206 nan 8.150 nan 0.000 0.449 189 K N -0.565 119.752 120.400 -0.139 0.000 2.026 189 K HA -0.053 4.269 4.320 0.004 0.000 0.208 189 K C 1.687 178.223 176.600 -0.106 0.000 1.048 189 K CA 1.163 57.365 56.287 -0.142 0.000 0.929 189 K CB -0.488 31.929 32.500 -0.138 0.000 0.713 189 K HN 0.369 nan 8.250 nan 0.000 0.439 190 L N 0.279 121.448 121.223 -0.091 0.000 2.217 190 L HA 0.067 4.409 4.340 0.004 0.000 0.211 190 L C 1.768 178.543 176.870 -0.158 0.000 1.107 190 L CA 1.210 55.992 54.840 -0.097 0.000 0.783 190 L CB -0.150 41.865 42.059 -0.072 0.000 0.919 190 L HN 0.179 nan 8.230 nan 0.000 0.442 191 I N -1.222 119.236 120.570 -0.187 0.000 2.252 191 I HA -0.282 3.890 4.170 0.004 0.000 0.245 191 I C 2.560 178.553 176.117 -0.207 0.000 1.102 191 I CA 1.412 62.568 61.300 -0.239 0.000 1.385 191 I CB -0.267 37.596 38.000 -0.229 0.000 1.064 191 I HN 0.410 nan 8.210 nan 0.000 0.414 192 S N 1.107 116.703 115.700 -0.173 0.000 2.383 192 S HA -0.112 4.360 4.470 0.004 0.000 0.227 192 S C 2.261 176.764 174.600 -0.161 0.000 1.026 192 S CA 0.764 58.864 58.200 -0.167 0.000 0.981 192 S CB -0.526 62.573 63.200 -0.168 0.000 0.818 192 S HN 0.370 nan 8.310 nan 0.000 0.472 193 A N 2.048 124.788 122.820 -0.133 0.000 1.873 193 A HA -0.085 4.237 4.320 0.004 0.000 0.218 193 A C 2.505 180.035 177.584 -0.089 0.000 1.193 193 A CA 2.252 54.230 52.037 -0.098 0.000 0.629 193 A CB -1.543 17.419 19.000 -0.064 0.000 0.826 193 A HN 0.601 nan 8.150 nan 0.000 0.447 194 S N -0.166 115.466 115.700 -0.114 0.000 2.374 194 S HA -0.168 4.304 4.470 0.004 0.000 0.227 194 S C 1.824 176.402 174.600 -0.036 0.000 1.037 194 S CA 1.649 59.799 58.200 -0.084 0.000 1.024 194 S CB -0.515 62.574 63.200 -0.185 0.000 0.861 194 S HN 0.497 nan 8.310 nan 0.000 0.456 195 L N 1.245 122.401 121.223 -0.113 0.000 2.005 195 L HA -0.061 4.281 4.340 0.004 0.000 0.207 195 L C 2.394 179.181 176.870 -0.139 0.000 1.072 195 L CA 1.317 56.085 54.840 -0.120 0.000 0.744 195 L CB -0.654 41.344 42.059 -0.102 0.000 0.895 195 L HN 0.412 nan 8.230 nan 0.000 0.433 196 I N -3.592 116.856 120.570 -0.203 0.000 2.546 196 I HA -0.215 3.957 4.170 0.004 0.000 0.255 196 I C 2.392 178.465 176.117 -0.075 0.000 1.163 196 I CA 1.167 62.280 61.300 -0.310 0.000 1.457 196 I CB -0.358 37.197 38.000 -0.742 0.000 1.092 196 I HN 0.211 nan 8.210 nan 0.000 0.434 197 M N 1.896 121.513 119.600 0.028 0.000 2.159 197 M HA -0.033 4.449 4.480 0.004 0.000 0.263 197 M C 2.376 178.837 176.300 0.268 0.000 1.063 197 M CA 1.939 57.344 55.300 0.174 0.000 1.110 197 M CB -0.714 31.983 32.600 0.161 0.000 1.374 197 M HN 0.500 nan 8.290 nan 0.000 0.411 198 G N 0.687 109.557 108.800 0.117 0.000 2.446 198 G HA2 -0.246 3.716 3.960 0.004 0.000 0.217 198 G HA3 -0.246 3.716 3.960 0.004 0.000 0.217 198 G C 1.378 176.156 174.900 -0.204 0.000 1.168 198 G CA 0.917 45.829 45.100 -0.314 0.000 0.771 198 G HN 0.369 nan 8.290 nan 0.000 0.551 199 L N 0.793 121.957 121.223 -0.099 0.000 2.046 199 L HA 0.022 4.364 4.340 0.004 0.000 0.208 199 L C 2.892 179.792 176.870 0.051 0.000 1.077 199 L CA 1.469 56.288 54.840 -0.035 0.000 0.747 199 L CB -0.634 41.428 42.059 0.005 0.000 0.896 199 L HN 0.079 nan 8.230 nan 0.000 0.432 200 V N 0.349 120.337 119.914 0.123 0.000 2.343 200 V HA -0.292 3.830 4.120 0.004 0.000 0.247 200 V C 2.804 178.964 176.094 0.110 0.000 1.051 200 V CA 1.695 64.085 62.300 0.150 0.000 1.036 200 V CB -1.362 30.582 31.823 0.201 0.000 0.654 200 V HN 0.626 nan 8.190 nan 0.000 0.451 201 A N 0.393 123.285 122.820 0.121 0.000 2.067 201 A HA -0.158 4.165 4.320 0.004 0.000 0.219 201 A C 2.484 180.130 177.584 0.103 0.000 1.158 201 A CA 1.821 53.955 52.037 0.162 0.000 0.661 201 A CB -0.557 18.618 19.000 0.291 0.000 0.801 201 A HN 0.691 nan 8.150 nan 0.000 0.452 202 S N -1.851 113.842 115.700 -0.012 0.000 2.428 202 S HA 0.287 4.759 4.470 0.004 0.000 0.230 202 S C 1.661 176.294 174.600 0.055 0.000 1.014 202 S CA 1.372 59.559 58.200 -0.022 0.000 0.957 202 S CB -0.370 62.785 63.200 -0.075 0.000 0.784 202 S HN 1.869 nan 8.310 nan 0.000 0.499 203 G N 0.821 109.660 108.800 0.065 0.000 2.217 203 G HA2 -0.225 3.737 3.960 0.004 0.000 0.246 203 G HA3 -0.225 3.737 3.960 0.004 0.000 0.246 203 G C 0.044 174.990 174.900 0.077 0.000 0.990 203 G CA 0.080 45.227 45.100 0.078 0.000 0.627 203 G HN 0.589 nan 8.290 nan 0.000 0.522 204 I N 1.797 122.402 120.570 0.059 0.000 2.452 204 I HA 0.234 4.406 4.170 0.004 0.000 0.287 204 I C 0.863 177.019 176.117 0.064 0.000 1.079 204 I CA -0.210 61.123 61.300 0.055 0.000 1.387 204 I CB 1.158 39.183 38.000 0.042 0.000 1.404 204 I HN 0.156 nan 8.210 nan 0.000 0.522 205 K N 6.279 126.713 120.400 0.057 0.000 2.349 205 K HA 0.118 4.441 4.320 0.004 0.000 0.288 205 K C -0.757 175.876 176.600 0.056 0.000 1.058 205 K CA 0.042 56.357 56.287 0.048 0.000 0.953 205 K CB 0.477 32.995 32.500 0.029 0.000 0.997 205 K HN 0.498 nan 8.250 nan 0.000 0.477 206 D N 4.184 124.626 120.400 0.069 0.000 2.634 206 D HA 0.010 4.652 4.640 0.004 0.000 0.236 206 D C 0.134 176.501 176.300 0.112 0.000 1.323 206 D CA -0.190 53.864 54.000 0.090 0.000 0.884 206 D CB 0.753 41.613 40.800 0.100 0.000 1.496 206 D HN 0.818 nan 8.370 nan 0.000 0.525 207 E N 1.250 121.496 120.200 0.076 0.000 2.110 207 E HA -0.175 4.177 4.350 0.004 0.000 0.193 207 E C 1.282 177.971 176.600 0.149 0.000 0.988 207 E CA 0.803 57.247 56.400 0.074 0.000 0.804 207 E CB 0.445 30.152 29.700 0.011 0.000 0.745 207 E HN 0.531 nan 8.360 nan 0.000 0.458 208 E N 0.148 120.425 120.200 0.127 0.000 2.077 208 E HA -0.205 4.147 4.350 0.004 0.000 0.193 208 E C 2.206 178.905 176.600 0.165 0.000 0.989 208 E CA 0.813 57.298 56.400 0.143 0.000 0.800 208 E CB -0.002 29.771 29.700 0.122 0.000 0.746 208 E HN 0.180 nan 8.360 nan 0.000 0.452 209 L N 0.315 121.601 121.223 0.105 0.000 2.093 209 L HA -0.089 4.253 4.340 0.004 0.000 0.208 209 L C 2.045 178.982 176.870 0.112 0.000 1.085 209 L CA 1.429 56.259 54.840 -0.017 0.000 0.755 209 L CB -0.686 41.206 42.059 -0.280 0.000 0.904 209 L HN 0.169 nan 8.230 nan 0.000 0.435 210 F N 0.684 120.644 119.950 0.016 0.000 2.043 210 F HA -0.324 4.206 4.527 0.006 0.000 0.297 210 F C 2.395 178.231 175.800 0.060 0.000 1.121 210 F CA 2.240 60.258 58.000 0.030 0.000 1.199 210 F CB -0.145 38.870 39.000 0.025 0.000 0.968 210 F HN 0.011 nan 8.300 nan 0.000 0.478 211 K N -1.253 119.359 120.400 0.354 0.000 2.147 211 K HA -0.238 4.084 4.320 0.004 0.000 0.205 211 K C 1.833 178.514 176.600 0.136 0.000 1.049 211 K CA 1.646 58.072 56.287 0.231 0.000 0.936 211 K CB -0.543 32.086 32.500 0.213 0.000 0.722 211 K HN 0.511 nan 8.250 nan 0.000 0.446 212 W N 1.258 122.560 121.300 0.003 0.000 2.407 212 W HA -0.084 4.577 4.660 0.002 0.000 0.305 212 W C 1.442 177.940 176.519 -0.035 0.000 1.196 212 W CA 1.070 58.402 57.345 -0.022 0.000 1.311 212 W CB -0.100 29.318 29.460 -0.069 0.000 1.135 212 W HN -0.095 nan 8.180 nan 0.000 0.514 213 L N 0.201 121.523 121.223 0.165 0.000 2.056 213 L HA -0.247 4.095 4.340 0.004 0.000 0.207 213 L C 2.658 179.448 176.870 -0.134 0.000 1.078 213 L CA 1.839 56.700 54.840 0.034 0.000 0.749 213 L CB -0.994 41.044 42.059 -0.035 0.000 0.901 213 L HN 0.113 nan 8.230 nan 0.000 0.433 214 Q N -0.130 119.547 119.800 -0.205 0.000 2.084 214 Q HA -0.226 4.116 4.340 0.004 0.000 0.202 214 Q C 2.249 178.144 176.000 -0.175 0.000 0.978 214 Q CA 1.866 57.541 55.803 -0.214 0.000 0.844 214 Q CB -0.061 28.552 28.738 -0.209 0.000 0.898 214 Q HN 0.518 nan 8.270 nan 0.000 0.426 215 A N -0.116 122.593 122.820 -0.185 0.000 1.929 215 A HA -0.143 4.179 4.320 0.004 0.000 0.216 215 A C 1.814 179.237 177.584 -0.268 0.000 1.176 215 A CA 0.993 52.907 52.037 -0.205 0.000 0.628 215 A CB -0.837 18.043 19.000 -0.201 0.000 0.816 215 A HN 0.599 nan 8.150 nan 0.000 0.444 216 F N 1.303 120.900 119.950 -0.589 0.000 2.134 216 F HA -0.027 4.502 4.527 0.003 0.000 0.299 216 F C 2.264 177.873 175.800 -0.318 0.000 1.097 216 F CA 1.414 59.045 58.000 -0.614 0.000 1.264 216 F CB -0.622 37.766 39.000 -1.019 0.000 1.001 216 F HN 0.199 nan 8.300 nan 0.000 0.479 217 G N 0.516 109.172 108.800 -0.240 0.000 2.408 217 G HA2 -0.185 3.777 3.960 0.004 0.000 0.217 217 G HA3 -0.185 3.777 3.960 0.004 0.000 0.217 217 G C 1.773 176.529 174.900 -0.240 0.000 1.150 217 G CA 0.947 45.902 45.100 -0.243 0.000 0.776 217 G HN 0.423 nan 8.290 nan 0.000 0.542 218 L N -0.169 120.926 121.223 -0.215 0.000 2.056 218 L HA -0.016 4.326 4.340 0.004 0.000 0.207 218 L C 2.818 179.591 176.870 -0.163 0.000 1.078 218 L CA 1.360 56.096 54.840 -0.174 0.000 0.749 218 L CB -0.326 41.640 42.059 -0.154 0.000 0.901 218 L HN 0.207 nan 8.230 nan 0.000 0.433 219 K N -0.087 120.182 120.400 -0.218 0.000 2.031 219 K HA -0.171 4.151 4.320 0.004 0.000 0.205 219 K C 2.232 178.703 176.600 -0.214 0.000 1.049 219 K CA 1.094 57.263 56.287 -0.196 0.000 0.939 219 K CB 0.004 32.372 32.500 -0.221 0.000 0.717 219 K HN 0.123 nan 8.250 nan 0.000 0.438 220 M N 0.265 119.641 119.600 -0.373 0.000 2.254 220 M HA -0.053 4.429 4.480 0.004 0.000 0.265 220 M C 1.791 178.063 176.300 -0.047 0.000 1.066 220 M CA 1.559 56.696 55.300 -0.273 0.000 1.123 220 M CB -0.465 31.796 32.600 -0.566 0.000 1.388 220 M HN 0.238 nan 8.290 nan 0.000 0.425 221 G N 0.691 109.442 108.800 -0.081 0.000 2.403 221 G HA2 -0.192 3.771 3.960 0.004 0.000 0.216 221 G HA3 -0.192 3.771 3.960 0.004 0.000 0.216 221 G C 1.363 176.296 174.900 0.055 0.000 1.154 221 G CA 0.724 45.825 45.100 0.002 0.000 0.784 221 G HN 0.466 nan 8.290 nan 0.000 0.538 222 L N 0.701 121.927 121.223 0.005 0.000 2.017 222 L HA -0.053 4.289 4.340 0.004 0.000 0.208 222 L C 2.742 179.601 176.870 -0.018 0.000 1.073 222 L CA 2.029 56.880 54.840 0.019 0.000 0.745 222 L CB -1.011 41.065 42.059 0.028 0.000 0.894 222 L HN 0.246 nan 8.230 nan 0.000 0.432 223 C N -0.765 118.533 119.300 -0.003 0.000 2.413 223 C HA -0.224 4.239 4.460 0.004 0.000 0.276 223 C C 2.716 177.720 174.990 0.022 0.000 1.248 223 C CA 0.933 59.943 59.018 -0.013 0.000 1.742 223 C CB -1.407 26.346 27.740 0.021 0.000 2.017 223 C HN 0.695 nan 8.230 nan 0.000 0.481 224 F N 1.324 121.248 119.950 -0.043 0.000 2.095 224 F HA -0.201 4.329 4.527 0.004 0.000 0.298 224 F C 2.481 178.211 175.800 -0.116 0.000 1.104 224 F CA 2.449 60.406 58.000 -0.071 0.000 1.232 224 F CB -0.522 38.442 39.000 -0.060 0.000 0.987 224 F HN 0.221 nan 8.300 nan 0.000 0.475 225 Q N 0.242 120.039 119.800 -0.004 0.000 2.167 225 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 225 Q C 2.016 177.864 176.000 -0.253 0.000 0.970 225 Q CA 1.791 57.485 55.803 -0.181 0.000 0.855 225 Q CB -0.567 28.006 28.738 -0.276 0.000 0.911 225 Q HN 0.363 nan 8.270 nan 0.000 0.438 226 V N 0.302 120.052 119.914 -0.274 0.000 2.343 226 V HA -0.238 3.884 4.120 0.004 0.000 0.247 226 V C 2.201 178.171 176.094 -0.206 0.000 1.051 226 V CA 1.585 63.675 62.300 -0.350 0.000 1.036 226 V CB -0.528 30.985 31.823 -0.517 0.000 0.654 226 V HN 0.362 nan 8.190 nan 0.000 0.451 227 L N -0.017 121.075 121.223 -0.220 0.000 2.141 227 L HA -0.185 4.157 4.340 0.004 0.000 0.209 227 L C 2.296 179.023 176.870 -0.237 0.000 1.094 227 L CA 1.915 56.626 54.840 -0.213 0.000 0.763 227 L CB -0.599 41.322 42.059 -0.231 0.000 0.908 227 L HN 0.409 nan 8.230 nan 0.000 0.437 228 D N 0.003 120.216 120.400 -0.311 0.000 2.144 228 D HA -0.203 4.439 4.640 0.004 0.000 0.200 228 D C 1.684 177.917 176.300 -0.111 0.000 0.978 228 D CA 1.100 54.945 54.000 -0.258 0.000 0.833 228 D CB 0.159 40.784 40.800 -0.291 0.000 0.961 228 D HN 0.166 nan 8.370 nan 0.000 0.470 229 D N -0.262 120.099 120.400 -0.065 0.000 2.144 229 D HA -0.112 4.531 4.640 0.004 0.000 0.199 229 D C 2.072 178.386 176.300 0.023 0.000 0.984 229 D CA 0.677 54.705 54.000 0.047 0.000 0.834 229 D CB -0.147 40.741 40.800 0.147 0.000 0.955 229 D HN 0.399 nan 8.370 nan 0.000 0.465 230 I N 0.287 120.843 120.570 -0.023 0.000 2.439 230 I HA -0.143 4.029 4.170 0.004 0.000 0.251 230 I C 2.293 178.380 176.117 -0.050 0.000 1.139 230 I CA 0.342 61.625 61.300 -0.028 0.000 1.438 230 I CB 0.006 37.983 38.000 -0.038 0.000 1.085 230 I HN -0.059 nan 8.210 nan 0.000 0.427 231 I N 1.063 121.588 120.570 -0.075 0.000 2.194 231 I HA -0.364 3.808 4.170 0.004 0.000 0.246 231 I C 2.203 178.278 176.117 -0.071 0.000 1.093 231 I CA 1.803 63.055 61.300 -0.079 0.000 1.355 231 I CB -0.340 37.596 38.000 -0.106 0.000 1.046 231 I HN 0.291 nan 8.210 nan 0.000 0.413 232 D N 0.246 120.603 120.400 -0.071 0.000 2.158 232 D HA -0.181 4.461 4.640 0.004 0.000 0.197 232 D C 1.956 178.177 176.300 -0.133 0.000 0.995 232 D CA 1.851 55.778 54.000 -0.123 0.000 0.846 232 D CB 0.154 40.839 40.800 -0.191 0.000 0.941 232 D HN 0.304 nan 8.370 nan 0.000 0.456 233 V N -2.588 117.271 119.914 -0.092 0.000 3.471 233 V HA 0.162 4.284 4.120 0.004 0.000 0.258 233 V C 1.926 177.987 176.094 -0.055 0.000 1.192 233 V CA 1.284 63.539 62.300 -0.074 0.000 1.116 233 V CB -0.318 31.474 31.823 -0.052 0.000 0.792 233 V HN 0.305 nan 8.190 nan 0.000 0.459 234 T N -2.514 112.009 114.554 -0.051 0.000 3.037 234 T HA 0.257 4.609 4.350 0.004 0.000 0.251 234 T C 0.778 175.452 174.700 -0.043 0.000 1.079 234 T CA 0.162 62.237 62.100 -0.043 0.000 1.067 234 T CB -0.052 68.792 68.868 -0.040 0.000 0.948 234 T HN 0.589 nan 8.240 nan 0.000 0.496 235 Q N 2.064 121.834 119.800 -0.050 0.000 2.365 235 Q HA 0.468 4.810 4.340 0.004 0.000 0.269 235 Q C -1.283 174.688 176.000 -0.047 0.000 1.061 235 Q CA -1.052 54.724 55.803 -0.046 0.000 0.816 235 Q CB 1.831 30.540 28.738 -0.048 0.000 1.325 235 Q HN 0.490 nan 8.270 nan 0.000 0.446 236 D N -0.071 120.304 120.400 -0.040 0.000 2.411 236 D HA 0.003 4.645 4.640 0.004 0.000 0.251 236 D C 0.436 176.714 176.300 -0.037 0.000 1.201 236 D CA -0.356 53.621 54.000 -0.039 0.000 0.996 236 D CB 0.720 41.500 40.800 -0.034 0.000 1.101 236 D HN 0.446 nan 8.370 nan 0.000 0.504 237 E N -0.546 119.633 120.200 -0.035 0.000 2.204 237 E HA -0.173 4.180 4.350 0.004 0.000 0.195 237 E C 1.484 178.064 176.600 -0.034 0.000 0.990 237 E CA 0.884 57.265 56.400 -0.032 0.000 0.821 237 E CB -0.048 29.634 29.700 -0.030 0.000 0.750 237 E HN 0.550 nan 8.360 nan 0.000 0.477 238 E N 0.658 120.836 120.200 -0.036 0.000 2.152 238 E HA -0.166 4.186 4.350 0.004 0.000 0.192 238 E C 1.941 178.521 176.600 -0.034 0.000 0.983 238 E CA 0.634 57.011 56.400 -0.038 0.000 0.818 238 E CB 0.086 29.763 29.700 -0.038 0.000 0.758 238 E HN 0.284 nan 8.360 nan 0.000 0.467 239 E N 0.591 120.772 120.200 -0.031 0.000 2.102 239 E HA -0.093 4.259 4.350 0.004 0.000 0.190 239 E C 2.114 178.698 176.600 -0.027 0.000 0.971 239 E CA 0.943 57.326 56.400 -0.029 0.000 0.821 239 E CB 0.219 29.901 29.700 -0.031 0.000 0.777 239 E HN 0.145 nan 8.360 nan 0.000 0.460 240 S N -1.014 114.669 115.700 -0.028 0.000 2.436 240 S HA 0.092 4.564 4.470 0.004 0.000 0.228 240 S C 1.720 176.313 174.600 -0.011 0.000 1.014 240 S CA 0.862 59.048 58.200 -0.024 0.000 0.950 240 S CB 0.258 63.440 63.200 -0.029 0.000 0.784 240 S HN 0.467 nan 8.310 nan 0.000 0.504 241 G N 1.567 110.358 108.800 -0.014 0.000 2.179 241 G HA2 -0.281 3.681 3.960 0.004 0.000 0.260 241 G HA3 -0.281 3.681 3.960 0.004 0.000 0.260 241 G C -0.093 174.807 174.900 -0.000 0.000 0.977 241 G CA 0.544 45.640 45.100 -0.008 0.000 0.641 241 G HN 0.990 nan 8.290 nan 0.000 0.533 242 K N -0.800 119.600 120.400 -0.000 0.000 2.512 242 K HA 0.681 5.003 4.320 0.004 0.000 0.263 242 K C -0.509 176.096 176.600 0.009 0.000 0.966 242 K CA -0.687 55.607 56.287 0.011 0.000 0.851 242 K CB 0.957 33.472 32.500 0.025 0.000 1.395 242 K HN -0.004 nan 8.250 nan 0.000 0.440 243 T N 2.106 116.673 114.554 0.022 0.000 2.867 243 T HA 0.031 4.383 4.350 0.004 0.000 0.297 243 T C -0.224 174.492 174.700 0.027 0.000 0.989 243 T CA 0.185 62.300 62.100 0.025 0.000 1.159 243 T CB 0.182 69.077 68.868 0.044 0.000 0.928 243 T HN 0.472 nan 8.240 nan 0.000 0.538 244 T N 5.386 119.936 114.554 -0.008 0.000 2.769 244 T HA 0.070 4.422 4.350 0.004 0.000 0.293 244 T C 0.797 175.479 174.700 -0.030 0.000 0.931 244 T CA -0.434 61.631 62.100 -0.058 0.000 1.139 244 T CB -0.245 68.575 68.868 -0.081 0.000 0.881 244 T HN 0.670 nan 8.240 nan 0.000 0.532 245 H N 2.484 121.559 119.070 0.009 0.000 2.607 245 H HA 0.275 4.833 4.556 0.004 0.000 0.367 245 H C -0.083 175.251 175.328 0.010 0.000 1.181 245 H CA -1.030 55.026 56.048 0.013 0.000 1.402 245 H CB 0.627 30.401 29.762 0.019 0.000 1.474 245 H HN 0.339 nan 8.280 nan 0.000 0.596 246 L N 3.689 125.015 121.223 0.170 0.000 2.407 246 L HA -0.015 4.327 4.340 0.004 0.000 0.282 246 L C 0.579 177.556 176.870 0.178 0.000 1.110 246 L CA 0.062 54.962 54.840 0.100 0.000 0.863 246 L CB -0.117 41.984 42.059 0.071 0.000 1.207 246 L HN 0.652 nan 8.230 nan 0.000 0.454 247 D N 1.640 122.092 120.400 0.088 0.000 2.205 247 D HA -0.235 4.407 4.640 0.004 0.000 0.190 247 D C 1.598 177.998 176.300 0.167 0.000 1.002 247 D CA 2.085 56.154 54.000 0.115 0.000 0.848 247 D CB -0.140 40.667 40.800 0.012 0.000 0.975 247 D HN 0.613 nan 8.370 nan 0.000 0.449 248 S N 0.093 115.845 115.700 0.086 0.000 2.547 248 S HA 0.044 4.517 4.470 0.004 0.000 0.235 248 S C 1.805 176.435 174.600 0.050 0.000 0.980 248 S CA 0.559 58.794 58.200 0.058 0.000 0.941 248 S CB -0.107 63.111 63.200 0.030 0.000 0.763 248 S HN 0.402 nan 8.310 nan 0.000 0.532 249 A N 0.628 123.486 122.820 0.064 0.000 2.168 249 A HA 0.111 4.433 4.320 0.004 0.000 0.215 249 A C 1.085 178.677 177.584 0.014 0.000 1.152 249 A CA 0.931 52.989 52.037 0.035 0.000 0.716 249 A CB 0.161 19.184 19.000 0.039 0.000 0.794 249 A HN 0.358 nan 8.150 nan 0.000 0.465 250 K N -1.066 119.344 120.400 0.016 0.000 2.213 250 K HA 0.305 4.627 4.320 0.004 0.000 0.254 250 K C -1.309 175.303 176.600 0.019 0.000 1.062 250 K CA -0.949 55.331 56.287 -0.012 0.000 0.884 250 K CB 0.799 33.238 32.500 -0.102 0.000 1.437 250 K HN 0.139 nan 8.250 nan 0.000 0.464 251 N N 1.640 120.358 118.700 0.030 0.000 2.420 251 N HA 0.145 4.888 4.740 0.004 0.000 0.249 251 N C -0.969 174.609 175.510 0.113 0.000 1.033 251 N CA -0.099 52.980 53.050 0.048 0.000 0.944 251 N CB 1.262 39.785 38.487 0.060 0.000 1.113 251 N HN 0.572 nan 8.380 nan 0.000 0.502 252 S N 0.549 116.313 115.700 0.107 0.000 2.607 252 S HA 0.446 4.918 4.470 0.004 0.000 0.273 252 S C 0.420 175.109 174.600 0.148 0.000 1.148 252 S CA -0.788 57.550 58.200 0.231 0.000 0.833 252 S CB 0.656 64.009 63.200 0.254 0.000 1.130 252 S HN 0.296 nan 8.310 nan 0.000 0.470 253 F N 0.647 120.624 119.950 0.046 0.000 2.171 253 F HA -0.045 4.484 4.527 0.003 0.000 0.300 253 F C 2.473 178.248 175.800 -0.042 0.000 1.090 253 F CA 1.427 59.396 58.000 -0.052 0.000 1.293 253 F CB -0.123 38.838 39.000 -0.065 0.000 1.013 253 F HN 0.439 nan 8.300 nan 0.000 0.486 254 V N 0.026 120.039 119.914 0.165 0.000 2.427 254 V HA -0.290 3.833 4.120 0.004 0.000 0.248 254 V C 1.912 178.029 176.094 0.038 0.000 1.051 254 V CA 1.813 64.163 62.300 0.084 0.000 1.048 254 V CB -0.631 31.236 31.823 0.074 0.000 0.666 254 V HN 0.328 nan 8.190 nan 0.000 0.456 255 N N -0.068 118.656 118.700 0.040 0.000 2.188 255 N HA -0.091 4.651 4.740 0.004 0.000 0.184 255 N C 1.584 177.071 175.510 -0.038 0.000 1.018 255 N CA 1.044 54.100 53.050 0.010 0.000 0.858 255 N CB -0.359 38.144 38.487 0.027 0.000 0.989 255 N HN 0.339 nan 8.380 nan 0.000 0.426 256 L N 0.381 121.549 121.223 -0.091 0.000 2.068 256 L HA 0.111 4.453 4.340 0.004 0.000 0.204 256 L C 1.762 178.552 176.870 -0.133 0.000 1.076 256 L CA 1.313 56.058 54.840 -0.159 0.000 0.753 256 L CB -0.194 41.677 42.059 -0.314 0.000 0.910 256 L HN 0.084 nan 8.230 nan 0.000 0.439 257 L N -1.402 119.753 121.223 -0.114 0.000 2.463 257 L HA 0.408 4.750 4.340 0.004 0.000 0.219 257 L C 0.908 177.765 176.870 -0.021 0.000 1.088 257 L CA 0.205 55.004 54.840 -0.069 0.000 0.849 257 L CB -0.534 41.493 42.059 -0.053 0.000 1.012 257 L HN 0.354 nan 8.230 nan 0.000 0.468 258 G N 0.404 109.197 108.800 -0.011 0.000 2.733 258 G HA2 -0.247 3.715 3.960 0.004 0.000 0.686 258 G HA3 -0.247 3.715 3.960 0.004 0.000 0.686 258 G C -0.014 174.897 174.900 0.019 0.000 1.373 258 G CA -0.212 44.890 45.100 0.003 0.000 0.838 258 G HN -0.011 nan 8.290 nan 0.000 0.588 259 L N 0.562 121.795 121.223 0.017 0.000 2.017 259 L HA 0.039 4.381 4.340 0.004 0.000 0.208 259 L C 2.557 179.442 176.870 0.025 0.000 1.073 259 L CA 3.139 57.991 54.840 0.021 0.000 0.745 259 L CB -0.643 41.421 42.059 0.008 0.000 0.894 259 L HN 0.893 nan 8.230 nan 0.000 0.432 260 E N -0.843 119.368 120.200 0.020 0.000 2.077 260 E HA -0.268 4.084 4.350 0.004 0.000 0.193 260 E C 2.422 179.043 176.600 0.036 0.000 0.989 260 E CA 1.154 57.567 56.400 0.021 0.000 0.800 260 E CB -0.062 29.646 29.700 0.014 0.000 0.746 260 E HN 0.422 nan 8.360 nan 0.000 0.452 261 R N -0.401 120.125 120.500 0.043 0.000 2.090 261 R HA -0.047 4.295 4.340 0.004 0.000 0.228 261 R C 2.278 178.647 176.300 0.115 0.000 1.110 261 R CA 0.953 57.094 56.100 0.068 0.000 0.973 261 R CB -0.132 30.199 30.300 0.052 0.000 0.869 261 R HN 0.145 nan 8.270 nan 0.000 0.440 262 A N 1.227 124.108 122.820 0.102 0.000 1.933 262 A HA -0.174 4.148 4.320 0.004 0.000 0.218 262 A C 1.733 179.394 177.584 0.128 0.000 1.175 262 A CA 1.403 53.528 52.037 0.147 0.000 0.628 262 A CB -0.494 18.581 19.000 0.125 0.000 0.814 262 A HN 0.314 nan 8.150 nan 0.000 0.444 263 N N 0.545 119.287 118.700 0.071 0.000 2.166 263 N HA -0.140 4.603 4.740 0.004 0.000 0.186 263 N C 1.315 176.848 175.510 0.039 0.000 1.019 263 N CA 1.391 54.462 53.050 0.035 0.000 0.856 263 N CB -0.426 38.069 38.487 0.013 0.000 0.993 263 N HN 0.469 nan 8.380 nan 0.000 0.426 264 N N 0.427 119.165 118.700 0.063 0.000 2.142 264 N HA -0.150 4.592 4.740 0.004 0.000 0.186 264 N C 1.710 177.261 175.510 0.068 0.000 1.023 264 N CA 0.647 53.728 53.050 0.051 0.000 0.852 264 N CB -0.710 37.812 38.487 0.058 0.000 0.998 264 N HN 0.375 nan 8.380 nan 0.000 0.424 265 Y N 1.473 121.784 120.300 0.017 0.000 2.181 265 Y HA -0.157 4.395 4.550 0.003 0.000 0.288 265 Y C 2.317 178.201 175.900 -0.027 0.000 1.146 265 Y CA 1.773 59.893 58.100 0.032 0.000 1.164 265 Y CB -0.249 38.286 38.460 0.125 0.000 0.982 265 Y HN 0.086 nan 8.280 nan 0.000 0.515 266 A N -0.224 122.684 122.820 0.147 0.000 1.898 266 A HA -0.200 4.123 4.320 0.004 0.000 0.216 266 A C 2.069 179.574 177.584 -0.131 0.000 1.181 266 A CA 1.628 53.656 52.037 -0.015 0.000 0.620 266 A CB -0.576 18.395 19.000 -0.049 0.000 0.819 266 A HN 0.490 nan 8.150 nan 0.000 0.442 267 Q N -0.250 119.488 119.800 -0.103 0.000 2.124 267 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 267 Q C 2.356 178.271 176.000 -0.142 0.000 0.977 267 Q CA 2.209 57.932 55.803 -0.132 0.000 0.850 267 Q CB -1.009 27.680 28.738 -0.081 0.000 0.901 267 Q HN 0.879 nan 8.270 nan 0.000 0.429 268 T N -1.629 112.843 114.554 -0.136 0.000 2.985 268 T HA -0.038 4.314 4.350 0.004 0.000 0.266 268 T C 1.871 176.466 174.700 -0.175 0.000 1.076 268 T CA 0.346 62.358 62.100 -0.146 0.000 1.135 268 T CB -0.178 68.596 68.868 -0.157 0.000 0.890 268 T HN 0.014 nan 8.240 nan 0.000 0.480 269 L N 1.065 122.158 121.223 -0.217 0.000 2.056 269 L HA 0.206 4.548 4.340 0.004 0.000 0.207 269 L C 2.564 179.333 176.870 -0.168 0.000 1.078 269 L CA 1.643 56.369 54.840 -0.190 0.000 0.749 269 L CB -0.723 41.238 42.059 -0.164 0.000 0.901 269 L HN 0.160 nan 8.230 nan 0.000 0.433 270 K N -1.480 118.757 120.400 -0.272 0.000 2.063 270 K HA -0.158 4.164 4.320 0.004 0.000 0.208 270 K C 1.917 178.438 176.600 -0.131 0.000 1.048 270 K CA 2.036 58.074 56.287 -0.416 0.000 0.928 270 K CB -0.358 31.720 32.500 -0.703 0.000 0.713 270 K HN 0.330 nan 8.250 nan 0.000 0.442 271 T N 0.477 114.972 114.554 -0.098 0.000 2.708 271 T HA -0.169 4.183 4.350 0.004 0.000 0.266 271 T C 1.688 176.405 174.700 0.028 0.000 1.037 271 T CA 1.362 63.452 62.100 -0.017 0.000 1.146 271 T CB -0.138 68.710 68.868 -0.033 0.000 0.865 271 T HN 0.346 nan 8.240 nan 0.000 0.435 272 E N 0.313 120.513 120.200 0.001 0.000 2.077 272 E HA -0.118 4.235 4.350 0.004 0.000 0.193 272 E C 2.227 178.886 176.600 0.097 0.000 0.989 272 E CA 0.818 57.236 56.400 0.031 0.000 0.800 272 E CB -0.053 29.638 29.700 -0.014 0.000 0.746 272 E HN 0.222 nan 8.360 nan 0.000 0.452 273 V N 1.200 121.175 119.914 0.102 0.000 2.255 273 V HA -0.288 3.835 4.120 0.004 0.000 0.247 273 V C 2.396 178.714 176.094 0.374 0.000 1.051 273 V CA 1.650 64.068 62.300 0.197 0.000 1.018 273 V CB -0.404 31.526 31.823 0.177 0.000 0.641 273 V HN 0.349 nan 8.190 nan 0.000 0.445 274 L N -0.020 121.392 121.223 0.314 0.000 2.141 274 L HA -0.129 4.213 4.340 0.004 0.000 0.209 274 L C 2.396 179.396 176.870 0.218 0.000 1.094 274 L CA 1.174 56.187 54.840 0.288 0.000 0.763 274 L CB -0.701 41.509 42.059 0.251 0.000 0.908 274 L HN 0.370 nan 8.230 nan 0.000 0.437 275 N N 0.084 118.892 118.700 0.179 0.000 2.142 275 N HA -0.171 4.571 4.740 0.004 0.000 0.186 275 N C 1.454 177.075 175.510 0.186 0.000 1.023 275 N CA 1.251 54.389 53.050 0.145 0.000 0.852 275 N CB -0.306 38.243 38.487 0.104 0.000 0.998 275 N HN 0.242 nan 8.380 nan 0.000 0.424 276 D N 0.383 120.937 120.400 0.256 0.000 2.182 276 D HA -0.108 4.534 4.640 0.004 0.000 0.201 276 D C 1.880 178.438 176.300 0.429 0.000 0.986 276 D CA 0.359 54.572 54.000 0.355 0.000 0.847 276 D CB -0.219 40.821 40.800 0.401 0.000 0.942 276 D HN 0.109 nan 8.370 nan 0.000 0.467 277 L N 1.017 122.447 121.223 0.345 0.000 2.201 277 L HA -0.105 4.237 4.340 0.004 0.000 0.212 277 L C 1.207 178.107 176.870 0.050 0.000 1.105 277 L CA 1.524 56.462 54.840 0.163 0.000 0.775 277 L CB -0.369 41.792 42.059 0.170 0.000 0.913 277 L HN -0.139 nan 8.230 nan 0.000 0.440 278 D N -0.352 120.099 120.400 0.084 0.000 2.218 278 D HA -0.103 4.540 4.640 0.004 0.000 0.204 278 D C 2.147 178.442 176.300 -0.009 0.000 0.976 278 D CA 1.186 55.205 54.000 0.031 0.000 0.853 278 D CB 0.016 40.846 40.800 0.051 0.000 0.939 278 D HN 0.437 nan 8.370 nan 0.000 0.481 279 A N 0.283 123.110 122.820 0.012 0.000 2.121 279 A HA -0.048 4.274 4.320 0.004 0.000 0.218 279 A C 2.218 179.678 177.584 -0.206 0.000 1.154 279 A CA 0.493 52.505 52.037 -0.043 0.000 0.679 279 A CB -0.455 18.585 19.000 0.067 0.000 0.795 279 A HN 0.214 nan 8.150 nan 0.000 0.458 280 L N -1.247 119.791 121.223 -0.308 0.000 2.240 280 L HA -0.075 4.267 4.340 0.004 0.000 0.211 280 L C 2.493 179.254 176.870 -0.182 0.000 1.106 280 L CA 1.077 55.691 54.840 -0.376 0.000 0.793 280 L CB -0.308 41.441 42.059 -0.516 0.000 0.927 280 L HN 0.419 nan 8.230 nan 0.000 0.446 281 K N 0.380 120.698 120.400 -0.138 0.000 2.074 281 K HA -0.190 4.132 4.320 0.004 0.000 0.209 281 K C -0.395 176.143 176.600 -0.104 0.000 1.048 281 K CA 1.600 57.827 56.287 -0.101 0.000 0.926 281 K CB -0.622 31.837 32.500 -0.067 0.000 0.713 281 K HN 0.229 nan 8.250 nan 0.000 0.444 282 P HA -0.084 nan 4.420 nan 0.000 0.214 282 P C 0.869 178.062 177.300 -0.179 0.000 1.162 282 P CA 1.587 64.615 63.100 -0.120 0.000 0.874 282 P CB 0.036 31.674 31.700 -0.103 0.000 0.784 283 A N -1.880 120.800 122.820 -0.233 0.000 1.898 283 A HA -0.055 4.267 4.320 0.004 0.000 0.214 283 A C 0.458 177.645 177.584 -0.661 0.000 1.183 283 A CA 1.135 52.899 52.037 -0.455 0.000 0.622 283 A CB -1.039 17.666 19.000 -0.492 0.000 0.824 283 A HN 0.203 nan 8.150 nan 0.000 0.444 284 Y N -0.733 119.441 120.300 -0.211 0.000 2.584 284 Y HA 0.298 4.850 4.550 0.003 0.000 0.358 284 Y C -1.928 173.849 175.900 -0.205 0.000 1.028 284 Y CA -2.113 55.860 58.100 -0.212 0.000 1.148 284 Y CB 0.915 39.217 38.460 -0.263 0.000 1.126 284 Y HN 0.228 nan 8.280 nan 0.000 0.658 285 P HA -0.117 nan 4.420 nan 0.000 0.221 285 P C 1.229 178.475 177.300 -0.090 0.000 1.150 285 P CA 1.221 64.269 63.100 -0.087 0.000 0.800 285 P CB 0.698 32.345 31.700 -0.088 0.000 0.787 286 L N -1.273 119.898 121.223 -0.087 0.000 2.109 286 L HA -0.090 4.252 4.340 0.004 0.000 0.207 286 L C 2.609 179.387 176.870 -0.152 0.000 1.086 286 L CA 0.668 55.444 54.840 -0.108 0.000 0.760 286 L CB -0.949 41.053 42.059 -0.094 0.000 0.910 286 L HN -0.031 nan 8.230 nan 0.000 0.437 287 L N -0.405 120.732 121.223 -0.143 0.000 2.072 287 L HA -0.184 4.158 4.340 0.004 0.000 0.205 287 L C 2.595 179.334 176.870 -0.218 0.000 1.079 287 L CA 1.678 56.394 54.840 -0.207 0.000 0.752 287 L CB -0.810 41.123 42.059 -0.210 0.000 0.906 287 L HN 0.226 nan 8.230 nan 0.000 0.436 288 Q N 0.119 119.810 119.800 -0.181 0.000 2.112 288 Q HA -0.311 4.031 4.340 0.004 0.000 0.206 288 Q C 2.180 178.103 176.000 -0.129 0.000 0.987 288 Q CA 2.398 58.105 55.803 -0.161 0.000 0.858 288 Q CB -0.168 28.490 28.738 -0.134 0.000 0.905 288 Q HN 0.760 nan 8.270 nan 0.000 0.420 289 E N -0.374 119.747 120.200 -0.130 0.000 2.051 289 E HA -0.193 4.159 4.350 0.004 0.000 0.192 289 E C 1.723 178.230 176.600 -0.155 0.000 0.991 289 E CA 1.331 57.662 56.400 -0.115 0.000 0.799 289 E CB 0.084 29.716 29.700 -0.113 0.000 0.748 289 E HN 0.347 nan 8.360 nan 0.000 0.449 290 N N 0.390 118.927 118.700 -0.270 0.000 2.106 290 N HA -0.128 4.614 4.740 0.004 0.000 0.188 290 N C 1.949 177.276 175.510 -0.304 0.000 1.029 290 N CA 0.910 53.680 53.050 -0.466 0.000 0.848 290 N CB -0.292 37.690 38.487 -0.841 0.000 1.007 290 N HN 0.207 nan 8.380 nan 0.000 0.423 291 L N 0.862 121.951 121.223 -0.222 0.000 2.056 291 L HA -0.092 4.250 4.340 0.004 0.000 0.207 291 L C 2.204 179.078 176.870 0.008 0.000 1.078 291 L CA 0.847 55.634 54.840 -0.087 0.000 0.749 291 L CB -0.468 41.546 42.059 -0.076 0.000 0.901 291 L HN 0.296 nan 8.230 nan 0.000 0.433 292 N N 0.560 119.257 118.700 -0.004 0.000 2.120 292 N HA -0.187 4.555 4.740 0.004 0.000 0.188 292 N C 1.823 177.371 175.510 0.063 0.000 1.024 292 N CA 1.490 54.565 53.050 0.042 0.000 0.852 292 N CB 0.186 38.691 38.487 0.029 0.000 1.003 292 N HN 0.308 nan 8.380 nan 0.000 0.424 293 A N 1.266 124.131 122.820 0.074 0.000 1.898 293 A HA -0.101 4.221 4.320 0.004 0.000 0.216 293 A C 2.186 179.893 177.584 0.205 0.000 1.181 293 A CA 0.854 52.989 52.037 0.163 0.000 0.620 293 A CB -0.698 18.421 19.000 0.197 0.000 0.819 293 A HN 0.364 nan 8.150 nan 0.000 0.442 294 L N -0.287 121.057 121.223 0.200 0.000 2.056 294 L HA -0.053 4.290 4.340 0.004 0.000 0.207 294 L C 2.193 179.129 176.870 0.110 0.000 1.078 294 L CA 1.643 56.620 54.840 0.228 0.000 0.749 294 L CB -0.443 41.766 42.059 0.249 0.000 0.901 294 L HN 0.388 nan 8.230 nan 0.000 0.433 295 L N -0.683 120.538 121.223 -0.003 0.000 2.109 295 L HA -0.120 4.222 4.340 0.004 0.000 0.207 295 L C 2.247 178.883 176.870 -0.390 0.000 1.086 295 L CA 0.668 55.312 54.840 -0.326 0.000 0.760 295 L CB -0.742 41.107 42.059 -0.350 0.000 0.910 295 L HN 0.322 nan 8.230 nan 0.000 0.437 296 N N -0.196 118.460 118.700 -0.072 0.000 2.104 296 N HA -0.151 4.591 4.740 0.004 0.000 0.190 296 N C 1.818 177.363 175.510 0.058 0.000 1.024 296 N CA 1.885 54.965 53.050 0.050 0.000 0.853 296 N CB -0.486 38.061 38.487 0.100 0.000 1.008 296 N HN 0.268 nan 8.380 nan 0.000 0.424 297 T N 1.237 115.822 114.554 0.052 0.000 2.777 297 T HA -0.077 4.275 4.350 0.004 0.000 0.266 297 T C 1.998 176.712 174.700 0.025 0.000 1.040 297 T CA 0.540 62.675 62.100 0.058 0.000 1.141 297 T CB -0.273 68.651 68.868 0.093 0.000 0.868 297 T HN 0.104 nan 8.240 nan 0.000 0.444 298 L N 0.244 121.443 121.223 -0.040 0.000 2.056 298 L HA 0.094 4.436 4.340 0.004 0.000 0.207 298 L C 1.773 178.688 176.870 0.076 0.000 1.078 298 L CA 1.655 56.450 54.840 -0.076 0.000 0.749 298 L CB -0.583 41.328 42.059 -0.246 0.000 0.901 298 L HN 0.105 nan 8.230 nan 0.000 0.433 299 F N 0.632 120.584 119.950 0.002 0.000 2.502 299 F HA -0.048 4.481 4.527 0.003 0.000 0.298 299 F C 2.308 178.101 175.800 -0.012 0.000 1.111 299 F CA 0.954 58.948 58.000 -0.010 0.000 1.445 299 F CB -1.061 37.949 39.000 0.017 0.000 1.081 299 F HN 0.315 nan 8.300 nan 0.000 0.558 300 K N 0.376 120.880 120.400 0.174 0.000 2.288 300 K HA 0.278 4.600 4.320 0.004 0.000 0.201 300 K C 1.052 177.683 176.600 0.052 0.000 1.048 300 K CA 1.030 57.374 56.287 0.094 0.000 0.956 300 K CB -0.143 32.398 32.500 0.069 0.000 0.746 300 K HN 0.213 nan 8.250 nan 0.000 0.461 301 G N 0.000 108.826 108.800 0.044 0.000 5.446 301 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 301 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 301 G CA 0.000 45.103 45.100 0.005 0.000 0.502 301 G HN 0.000 nan 8.290 nan 0.000 0.925