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 3gj5_1_A DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGESEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.921 176.000 -0.131 0.000 1.003 8 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 8 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 9 V N 4.883 124.703 119.914 -0.155 0.000 2.385 9 V HA 0.390 4.510 4.120 -0.001 0.000 0.269 9 V C -0.245 175.607 176.094 -0.404 0.000 1.043 9 V CA 0.084 62.215 62.300 -0.281 0.000 0.906 9 V CB 0.988 32.700 31.823 -0.185 0.000 0.995 9 V HN 0.722 nan 8.190 nan 0.000 0.467 10 Q N 4.148 123.583 119.800 -0.609 0.000 2.416 10 Q HA 0.773 5.113 4.340 -0.001 0.000 0.281 10 Q C -2.004 173.527 176.000 -0.781 0.000 1.067 10 Q CA -0.853 54.633 55.803 -0.527 0.000 0.809 10 Q CB 2.678 31.282 28.738 -0.224 0.000 1.418 10 Q HN 0.416 nan 8.270 nan 0.000 0.411 11 F N 0.346 120.255 119.950 -0.069 0.000 2.574 11 F HA 0.400 4.927 4.527 -0.001 0.000 0.313 11 F C -0.333 175.547 175.800 0.134 0.000 1.130 11 F CA -0.839 57.172 58.000 0.018 0.000 0.936 11 F CB 2.410 41.417 39.000 0.012 0.000 1.219 11 F HN 0.537 nan 8.300 nan 0.000 0.445 12 K N 4.171 124.733 120.400 0.270 0.000 2.349 12 K HA 0.496 4.816 4.320 -0.001 0.000 0.288 12 K C -1.347 175.366 176.600 0.187 0.000 1.058 12 K CA -0.234 56.165 56.287 0.186 0.000 0.953 12 K CB 0.573 33.044 32.500 -0.047 0.000 0.997 12 K HN 0.813 nan 8.250 nan 0.000 0.477 13 L N 6.406 127.784 121.223 0.259 0.000 2.349 13 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 13 L C -0.844 176.114 176.870 0.147 0.000 0.996 13 L CA -0.986 53.994 54.840 0.232 0.000 0.825 13 L CB 1.551 43.823 42.059 0.355 0.000 1.243 13 L HN 0.526 nan 8.230 nan 0.000 0.412 14 V N 3.068 123.010 119.914 0.047 0.000 2.509 14 V HA 0.517 4.636 4.120 -0.001 0.000 0.284 14 V C -0.531 175.675 176.094 0.186 0.000 1.047 14 V CA -0.704 61.633 62.300 0.062 0.000 0.952 14 V CB 1.499 33.279 31.823 -0.071 0.000 0.988 14 V HN 0.680 nan 8.190 nan 0.000 0.469 15 L N 7.243 128.627 121.223 0.268 0.000 2.316 15 L HA 0.815 5.155 4.340 -0.001 0.000 0.280 15 L C -0.206 176.709 176.870 0.075 0.000 1.006 15 L CA -0.150 54.782 54.840 0.153 0.000 0.836 15 L CB 1.177 43.344 42.059 0.179 0.000 1.221 15 L HN 0.905 nan 8.230 nan 0.000 0.418 16 V N 1.941 121.812 119.914 -0.072 0.000 3.141 16 V HA 1.144 5.263 4.120 -0.001 0.000 0.312 16 V C -0.029 175.667 176.094 -0.662 0.000 1.157 16 V CA -0.110 61.964 62.300 -0.378 0.000 1.041 16 V CB 1.309 32.999 31.823 -0.221 0.000 1.071 16 V HN 1.258 nan 8.190 nan 0.000 0.441 17 G N 0.212 108.150 108.800 -1.436 0.000 2.333 17 G HA2 0.285 4.244 3.960 -0.001 0.000 0.330 17 G HA3 0.285 4.244 3.960 -0.001 0.000 0.330 17 G C -1.593 172.797 174.900 -0.851 0.000 1.465 17 G CA -0.623 43.758 45.100 -1.198 0.000 0.996 17 G HN 0.970 nan 8.290 nan 0.000 0.655 18 D N -0.024 120.260 120.400 -0.193 0.000 2.478 18 D HA 0.423 5.063 4.640 -0.001 0.000 0.234 18 D C 1.408 177.701 176.300 -0.012 0.000 1.154 18 D CA 1.385 55.463 54.000 0.130 0.000 0.874 18 D CB 0.630 41.542 40.800 0.187 0.000 1.198 18 D HN 0.841 nan 8.370 nan 0.000 0.455 19 G N -0.081 108.727 108.800 0.013 0.000 2.353 19 G HA2 0.362 4.321 3.960 -0.001 0.000 0.239 19 G HA3 0.362 4.321 3.960 -0.001 0.000 0.239 19 G C 1.063 175.952 174.900 -0.018 0.000 1.295 19 G CA 0.046 45.126 45.100 -0.034 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 G N 1.019 109.808 108.800 -0.017 0.000 2.157 20 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 20 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 20 G C 1.208 176.109 174.900 0.001 0.000 0.979 20 G CA 1.159 46.258 45.100 -0.001 0.000 0.650 20 G HN 1.714 nan 8.290 nan 0.000 0.529 21 T N -2.169 112.376 114.554 -0.015 0.000 3.088 21 T HA 0.433 4.782 4.350 -0.001 0.000 0.259 21 T C 2.150 176.829 174.700 -0.036 0.000 1.122 21 T CA 1.558 63.644 62.100 -0.024 0.000 1.095 21 T CB 0.414 69.256 68.868 -0.043 0.000 0.930 21 T HN 2.176 nan 8.240 nan 0.000 0.508 22 G N 1.439 110.232 108.800 -0.012 0.000 2.141 22 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.164 22 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.164 22 G C 0.661 175.598 174.900 0.062 0.000 1.009 22 G CA 0.136 45.253 45.100 0.028 0.000 0.677 22 G HN 0.493 nan 8.290 nan 0.000 0.508 23 K N -0.318 120.097 120.400 0.025 0.000 2.026 23 K HA -0.057 4.262 4.320 -0.001 0.000 0.208 23 K C 2.511 179.192 176.600 0.134 0.000 1.048 23 K CA 1.851 58.176 56.287 0.064 0.000 0.929 23 K CB -0.289 32.208 32.500 -0.004 0.000 0.713 23 K HN 0.299 nan 8.250 nan 0.000 0.439 24 T N 0.830 115.435 114.554 0.087 0.000 2.777 24 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 24 T C 1.960 176.710 174.700 0.084 0.000 1.040 24 T CA 1.661 63.805 62.100 0.074 0.000 1.141 24 T CB -0.312 68.597 68.868 0.070 0.000 0.868 24 T HN 0.268 nan 8.240 nan 0.000 0.444 25 T N 1.788 116.405 114.554 0.106 0.000 2.746 25 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 25 T C 1.523 176.321 174.700 0.164 0.000 1.039 25 T CA 0.962 63.127 62.100 0.109 0.000 1.142 25 T CB -0.460 68.471 68.868 0.105 0.000 0.866 25 T HN 0.340 nan 8.240 nan 0.000 0.444 26 F N 1.440 121.437 119.950 0.080 0.000 2.075 26 F HA -0.067 4.459 4.527 -0.000 0.000 0.297 26 F C 2.430 178.379 175.800 0.249 0.000 1.113 26 F CA 0.803 58.907 58.000 0.174 0.000 1.218 26 F CB -0.854 38.223 39.000 0.129 0.000 0.984 26 F HN -0.072 nan 8.300 nan 0.000 0.472 27 V N 0.855 120.860 119.914 0.152 0.000 2.490 27 V HA -0.291 3.829 4.120 -0.001 0.000 0.250 27 V C 2.182 178.203 176.094 -0.121 0.000 1.061 27 V CA 2.152 64.429 62.300 -0.039 0.000 1.064 27 V CB -0.506 31.205 31.823 -0.187 0.000 0.670 27 V HN 0.367 nan 8.190 nan 0.000 0.461 28 K N -0.733 119.616 120.400 -0.085 0.000 2.504 28 K HA -0.042 4.278 4.320 -0.001 0.000 0.195 28 K C 2.046 178.610 176.600 -0.059 0.000 1.036 28 K CA 0.229 56.502 56.287 -0.023 0.000 0.984 28 K CB -0.059 32.458 32.500 0.028 0.000 0.788 28 K HN 0.318 nan 8.250 nan 0.000 0.488 29 R N 0.390 120.798 120.500 -0.152 0.000 2.120 29 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 29 R C 0.891 176.959 176.300 -0.387 0.000 1.123 29 R CA 0.957 56.856 56.100 -0.336 0.000 0.975 29 R CB -0.827 29.086 30.300 -0.645 0.000 0.866 29 R HN 0.289 nan 8.270 nan 0.000 0.446 30 H N 1.510 120.354 119.070 -0.378 0.000 2.934 30 H HA 0.074 4.630 4.556 -0.000 0.000 0.273 30 H C 1.235 176.458 175.328 -0.174 0.000 1.121 30 H CA 0.039 55.900 56.048 -0.311 0.000 1.451 30 H CB 0.504 30.146 29.762 -0.201 0.000 1.469 30 H HN 0.013 nan 8.280 nan 0.000 0.476 31 L N 3.151 124.246 121.223 -0.212 0.000 2.056 31 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 31 L C 2.278 179.149 176.870 0.001 0.000 1.078 31 L CA 1.343 56.125 54.840 -0.097 0.000 0.749 31 L CB -0.315 41.654 42.059 -0.151 0.000 0.901 31 L HN 0.518 nan 8.230 nan 0.000 0.433 32 T N -0.487 114.082 114.554 0.026 0.000 2.857 32 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 32 T C 1.870 176.644 174.700 0.124 0.000 1.048 32 T CA 1.124 63.268 62.100 0.073 0.000 1.139 32 T CB -0.475 68.430 68.868 0.062 0.000 0.874 32 T HN 0.539 nan 8.240 nan 0.000 0.455 33 G N 1.323 110.292 108.800 0.281 0.000 2.442 33 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 33 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 33 G C 1.494 176.488 174.900 0.156 0.000 1.141 33 G CA 1.311 46.476 45.100 0.107 0.000 0.763 33 G HN 0.520 nan 8.290 nan 0.000 0.554 34 E N 1.373 121.683 120.200 0.183 0.000 2.076 34 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 34 E C 2.703 179.302 176.600 -0.002 0.000 0.979 34 E CA 1.528 58.007 56.400 0.131 0.000 0.807 34 E CB -0.425 29.353 29.700 0.129 0.000 0.761 34 E HN 0.402 nan 8.360 nan 0.000 0.454 35 S N -0.194 115.508 115.700 0.003 0.000 2.423 35 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 35 S C 1.330 175.905 174.600 -0.041 0.000 1.014 35 S CA 1.099 59.286 58.200 -0.022 0.000 0.965 35 S CB -0.252 62.938 63.200 -0.018 0.000 0.785 35 S HN 0.354 nan 8.310 nan 0.000 0.495 36 E N 1.284 121.456 120.200 -0.047 0.000 2.558 36 E HA 0.139 4.489 4.350 -0.001 0.000 0.205 36 E C -0.074 176.464 176.600 -0.103 0.000 1.006 36 E CA -0.375 55.990 56.400 -0.059 0.000 0.961 36 E CB 0.384 30.061 29.700 -0.038 0.000 1.044 36 E HN 0.715 nan 8.360 nan 0.000 0.465 37 K N 1.486 121.782 120.400 -0.174 0.000 2.380 37 K HA 0.149 4.468 4.320 -0.001 0.000 0.267 37 K C -0.287 176.199 176.600 -0.190 0.000 0.990 37 K CA 0.080 56.185 56.287 -0.303 0.000 0.946 37 K CB 0.762 32.871 32.500 -0.653 0.000 0.937 37 K HN -0.234 nan 8.250 nan 0.000 0.491 38 K N 2.263 122.552 120.400 -0.186 0.000 2.426 38 K HA 0.144 4.464 4.320 -0.001 0.000 0.254 38 K C -1.521 175.024 176.600 -0.092 0.000 0.936 38 K CA -0.926 55.291 56.287 -0.117 0.000 0.801 38 K CB 1.287 33.709 32.500 -0.130 0.000 1.139 38 K HN 0.485 nan 8.250 nan 0.000 0.424 39 Y N 2.239 122.450 120.300 -0.149 0.000 2.316 39 Y HA 0.221 4.770 4.550 -0.001 0.000 0.331 39 Y C -0.556 175.269 175.900 -0.125 0.000 1.083 39 Y CA -0.539 57.485 58.100 -0.127 0.000 1.206 39 Y CB 0.981 39.392 38.460 -0.081 0.000 1.195 39 Y HN 0.234 nan 8.280 nan 0.000 0.497 40 V N 8.209 127.658 119.914 -0.774 0.000 2.275 40 V HA 0.324 4.444 4.120 -0.001 0.000 0.272 40 V C 0.851 176.437 176.094 -0.848 0.000 1.028 40 V CA 0.104 62.032 62.300 -0.621 0.000 0.810 40 V CB 0.114 31.648 31.823 -0.482 0.000 1.043 40 V HN 1.064 nan 8.190 nan 0.000 0.453 41 A N 3.932 126.343 122.820 -0.682 0.000 1.933 41 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 41 A C 2.335 179.800 177.584 -0.198 0.000 1.175 41 A CA 2.379 54.146 52.037 -0.451 0.000 0.628 41 A CB -0.498 18.475 19.000 -0.044 0.000 0.814 41 A HN 0.840 nan 8.150 nan 0.000 0.444 42 T N -1.488 112.982 114.554 -0.139 0.000 2.788 42 T HA -0.059 4.291 4.350 -0.001 0.000 0.268 42 T C 1.525 176.216 174.700 -0.015 0.000 1.044 42 T CA 1.594 63.668 62.100 -0.044 0.000 1.139 42 T CB -0.392 68.468 68.868 -0.015 0.000 0.867 42 T HN 0.314 nan 8.240 nan 0.000 0.454 43 L N 0.362 121.562 121.223 -0.038 0.000 2.616 43 L HA 0.432 4.772 4.340 -0.001 0.000 0.229 43 L C 1.581 178.473 176.870 0.036 0.000 1.110 43 L CA 0.083 54.952 54.840 0.049 0.000 0.884 43 L CB -0.343 41.807 42.059 0.152 0.000 1.115 43 L HN 0.531 nan 8.230 nan 0.000 0.481 44 G N 1.626 110.381 108.800 -0.074 0.000 2.359 44 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.298 44 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.298 44 G C -0.382 174.567 174.900 0.082 0.000 1.030 44 G CA 0.160 45.278 45.100 0.030 0.000 1.149 44 G HN 0.111 nan 8.290 nan 0.000 0.512 45 V N -0.006 119.856 119.914 -0.086 0.000 2.876 45 V HA 0.615 4.734 4.120 -0.001 0.000 0.312 45 V C 0.023 176.084 176.094 -0.056 0.000 1.085 45 V CA -0.973 61.335 62.300 0.012 0.000 0.945 45 V CB 2.254 34.071 31.823 -0.011 0.000 1.017 45 V HN 0.460 nan 8.190 nan 0.000 0.428 46 E N 1.776 122.015 120.200 0.065 0.000 2.158 46 E HA 0.546 4.896 4.350 -0.001 0.000 0.271 46 E C -1.454 175.110 176.600 -0.060 0.000 0.911 46 E CA -0.567 55.848 56.400 0.026 0.000 0.767 46 E CB 2.461 32.246 29.700 0.142 0.000 1.120 46 E HN 0.400 nan 8.360 nan 0.000 0.405 47 V N 3.870 123.630 119.914 -0.257 0.000 2.350 47 V HA 0.163 4.282 4.120 -0.001 0.000 0.276 47 V C -0.738 175.293 176.094 -0.105 0.000 1.028 47 V CA -0.684 61.457 62.300 -0.265 0.000 0.860 47 V CB 0.529 32.030 31.823 -0.537 0.000 0.990 47 V HN 0.627 nan 8.190 nan 0.000 0.453 48 H N 6.310 125.370 119.070 -0.017 0.000 2.556 48 H HA 0.391 4.947 4.556 -0.001 0.000 0.310 48 H C -2.464 172.861 175.328 -0.006 0.000 1.057 48 H CA -2.140 53.906 56.048 -0.003 0.000 1.264 48 H CB 1.253 31.031 29.762 0.026 0.000 1.404 48 H HN 0.414 nan 8.280 nan 0.000 0.462 49 P HA 0.084 nan 4.420 nan 0.000 0.284 49 P C -0.811 176.414 177.300 -0.126 0.000 1.343 49 P CA -0.552 62.548 63.100 0.001 0.000 0.826 49 P CB 0.611 32.297 31.700 -0.023 0.000 0.956 50 L N 5.255 126.378 121.223 -0.165 0.000 2.264 50 L HA 0.242 4.582 4.340 -0.001 0.000 0.287 50 L C 0.171 176.852 176.870 -0.316 0.000 1.039 50 L CA -0.364 54.105 54.840 -0.619 0.000 0.829 50 L CB 1.278 43.038 42.059 -0.498 0.000 1.211 50 L HN 0.119 nan 8.230 nan 0.000 0.427 51 V N 4.236 123.939 119.914 -0.352 0.000 2.498 51 V HA 0.376 4.496 4.120 -0.001 0.000 0.279 51 V C -0.180 175.634 176.094 -0.468 0.000 1.048 51 V CA -0.297 61.855 62.300 -0.247 0.000 0.967 51 V CB 0.898 32.574 31.823 -0.246 0.000 0.988 51 V HN 0.341 nan 8.190 nan 0.000 0.473 52 F N 2.319 122.091 119.950 -0.297 0.000 2.520 52 F HA 0.500 5.026 4.527 -0.001 0.000 0.322 52 F C 0.220 175.769 175.800 -0.420 0.000 1.103 52 F CA -0.677 57.050 58.000 -0.455 0.000 0.926 52 F CB 1.363 39.901 39.000 -0.769 0.000 1.154 52 F HN 0.477 nan 8.300 nan 0.000 0.453 53 H N 0.423 119.495 119.070 0.004 0.000 2.652 53 H HA 0.413 4.969 4.556 -0.000 0.000 0.298 53 H C 0.325 175.773 175.328 0.200 0.000 1.076 53 H CA -0.345 55.751 56.048 0.081 0.000 1.360 53 H CB 0.973 30.760 29.762 0.042 0.000 1.421 53 H HN 0.657 nan 8.280 nan 0.000 0.464 54 T N -0.346 114.406 114.554 0.331 0.000 2.937 54 T HA 0.053 4.402 4.350 -0.001 0.000 0.283 54 T C 1.481 176.323 174.700 0.236 0.000 1.012 54 T CA -0.945 61.373 62.100 0.364 0.000 0.997 54 T CB 1.025 70.102 68.868 0.349 0.000 1.136 54 T HN 0.709 nan 8.240 nan 0.000 0.551 55 N N 0.624 119.437 118.700 0.189 0.000 2.453 55 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 55 N C 1.137 176.710 175.510 0.105 0.000 1.041 55 N CA 0.664 53.790 53.050 0.126 0.000 0.900 55 N CB -0.302 38.242 38.487 0.095 0.000 0.961 55 N HN 0.646 nan 8.380 nan 0.000 0.443 56 R N -0.021 120.548 120.500 0.115 0.000 2.507 56 R HA 0.321 4.660 4.340 -0.001 0.000 0.298 56 R C 0.340 176.698 176.300 0.096 0.000 0.999 56 R CA 0.292 56.446 56.100 0.091 0.000 1.082 56 R CB 0.521 30.868 30.300 0.077 0.000 1.246 56 R HN 0.356 nan 8.270 nan 0.000 0.553 57 G N 1.362 110.236 108.800 0.124 0.000 2.434 57 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.671 57 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.671 57 G C -3.038 171.946 174.900 0.140 0.000 1.280 57 G CA -1.332 43.844 45.100 0.126 0.000 0.975 57 G HN -0.106 nan 8.290 nan 0.000 0.510 58 P HA 0.595 nan 4.420 nan 0.000 0.275 58 P C -0.210 177.087 177.300 -0.005 0.000 1.227 58 P CA -0.126 62.974 63.100 0.000 0.000 0.781 58 P CB 0.721 32.398 31.700 -0.037 0.000 0.906 59 I N 2.240 122.804 120.570 -0.010 0.000 2.498 59 I HA 0.384 4.553 4.170 -0.001 0.000 0.290 59 I C 0.228 176.298 176.117 -0.079 0.000 1.032 59 I CA -0.870 60.410 61.300 -0.034 0.000 1.073 59 I CB 2.282 40.303 38.000 0.034 0.000 1.251 59 I HN 0.153 nan 8.210 nan 0.000 0.426 60 K N 5.901 126.208 120.400 -0.155 0.000 2.307 60 K HA 0.523 4.843 4.320 -0.001 0.000 0.263 60 K C -1.560 174.987 176.600 -0.088 0.000 0.973 60 K CA -0.438 55.798 56.287 -0.084 0.000 0.846 60 K CB 0.984 33.436 32.500 -0.081 0.000 1.100 60 K HN 0.297 nan 8.250 nan 0.000 0.438 61 F N 3.274 123.363 119.950 0.232 0.000 2.385 61 F HA 0.286 4.812 4.527 -0.001 0.000 0.360 61 F C 0.323 176.255 175.800 0.220 0.000 1.122 61 F CA -0.878 57.298 58.000 0.293 0.000 1.090 61 F CB 0.958 40.185 39.000 0.378 0.000 1.150 61 F HN 0.384 nan 8.300 nan 0.000 0.472 62 N N 3.706 122.639 118.700 0.388 0.000 2.439 62 N HA 0.153 4.893 4.740 -0.001 0.000 0.243 62 N C -0.669 175.129 175.510 0.481 0.000 1.088 62 N CA -0.070 53.186 53.050 0.343 0.000 0.940 62 N CB 1.293 39.963 38.487 0.304 0.000 1.180 62 N HN 0.205 nan 8.380 nan 0.000 0.505 63 V N 2.708 122.872 119.914 0.417 0.000 2.406 63 V HA 0.175 4.295 4.120 -0.001 0.000 0.272 63 V C -0.217 176.145 176.094 0.448 0.000 1.043 63 V CA -0.698 61.865 62.300 0.438 0.000 0.915 63 V CB 0.301 32.338 31.823 0.356 0.000 0.988 63 V HN 0.496 nan 8.190 nan 0.000 0.466 64 W N 3.461 124.841 121.300 0.135 0.000 2.342 64 W HA 0.472 5.131 4.660 -0.001 0.000 0.310 64 W C 0.068 176.740 176.519 0.256 0.000 1.128 64 W CA -0.715 56.701 57.345 0.117 0.000 1.322 64 W CB 0.731 30.082 29.460 -0.182 0.000 1.251 64 W HN 0.530 nan 8.180 nan 0.000 0.439 65 D N 2.038 122.672 120.400 0.390 0.000 2.278 65 D HA 0.318 4.957 4.640 -0.001 0.000 0.245 65 D C 0.424 176.894 176.300 0.283 0.000 1.052 65 D CA -0.266 53.915 54.000 0.303 0.000 0.834 65 D CB 1.339 42.262 40.800 0.205 0.000 1.194 65 D HN 0.239 nan 8.370 nan 0.000 0.481 66 T N 0.273 114.939 114.554 0.187 0.000 2.726 66 T HA 0.458 4.808 4.350 -0.001 0.000 0.294 66 T C 0.764 175.542 174.700 0.130 0.000 1.013 66 T CA -0.336 61.831 62.100 0.112 0.000 0.996 66 T CB 1.229 70.079 68.868 -0.029 0.000 1.016 66 T HN 0.336 nan 8.240 nan 0.000 0.529 67 A N -0.711 122.188 122.820 0.132 0.000 2.713 67 A HA 0.668 4.988 4.320 -0.001 0.000 0.296 67 A C 1.564 179.225 177.584 0.129 0.000 1.255 67 A CA 0.112 52.234 52.037 0.142 0.000 0.955 67 A CB -1.113 17.997 19.000 0.184 0.000 1.149 67 A HN 2.084 nan 8.150 nan 0.000 0.538 68 G N -0.760 108.099 108.800 0.099 0.000 2.194 68 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.236 68 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.236 68 G C 0.805 175.785 174.900 0.133 0.000 0.987 68 G CA 0.499 45.656 45.100 0.095 0.000 0.635 68 G HN 0.496 nan 8.290 nan 0.000 0.520 69 Q N 0.952 120.862 119.800 0.184 0.000 2.364 69 Q HA 0.023 4.362 4.340 -0.001 0.000 0.209 69 Q C 2.322 178.443 176.000 0.201 0.000 0.977 69 Q CA 1.586 57.564 55.803 0.292 0.000 0.885 69 Q CB -0.187 28.671 28.738 0.199 0.000 0.941 69 Q HN 0.827 nan 8.270 nan 0.000 0.464 70 E N 1.489 121.743 120.200 0.090 0.000 2.333 70 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 70 E C 0.973 177.605 176.600 0.052 0.000 1.007 70 E CA 1.011 57.505 56.400 0.157 0.000 0.845 70 E CB -0.141 29.650 29.700 0.151 0.000 0.766 70 E HN 0.386 nan 8.360 nan 0.000 0.507 71 K N -0.235 120.033 120.400 -0.221 0.000 2.362 71 K HA -0.030 4.289 4.320 -0.001 0.000 0.200 71 K C 0.803 177.019 176.600 -0.640 0.000 1.046 71 K CA 0.993 56.953 56.287 -0.544 0.000 0.952 71 K CB -0.089 31.859 32.500 -0.919 0.000 0.753 71 K HN 0.173 nan 8.250 nan 0.000 0.466 72 F N -0.364 119.627 119.950 0.068 0.000 2.661 72 F HA 0.299 4.826 4.527 -0.001 0.000 0.306 72 F C 0.936 176.756 175.800 0.033 0.000 1.094 72 F CA -0.262 57.765 58.000 0.045 0.000 1.254 72 F CB 1.246 40.270 39.000 0.040 0.000 1.040 72 F HN -0.003 nan 8.300 nan 0.000 0.562 73 G N -0.472 108.405 108.800 0.129 0.000 2.340 73 G HA2 0.322 4.282 3.960 -0.001 0.000 0.282 73 G HA3 0.322 4.282 3.960 -0.001 0.000 0.282 73 G C -0.392 174.540 174.900 0.054 0.000 1.312 73 G CA -0.620 44.518 45.100 0.063 0.000 0.942 73 G HN 0.311 nan 8.290 nan 0.000 0.495 74 G N -0.890 107.912 108.800 0.003 0.000 2.544 74 G HA2 0.552 4.512 3.960 -0.001 0.000 0.242 74 G HA3 0.552 4.512 3.960 -0.001 0.000 0.242 74 G C 0.468 175.450 174.900 0.137 0.000 1.247 74 G CA -0.387 44.728 45.100 0.026 0.000 0.840 74 G HN 0.762 nan 8.290 nan 0.000 0.578 75 L N 0.609 121.963 121.223 0.219 0.000 2.436 75 L HA 0.328 4.668 4.340 -0.001 0.000 0.265 75 L C 1.180 178.171 176.870 0.203 0.000 1.168 75 L CA -0.587 54.322 54.840 0.115 0.000 0.815 75 L CB 0.640 42.584 42.059 -0.191 0.000 1.109 75 L HN 0.497 nan 8.230 nan 0.000 0.462 76 R N 0.591 121.185 120.500 0.157 0.000 2.679 76 R HA 0.017 4.356 4.340 -0.001 0.000 0.269 76 R C 0.430 176.887 176.300 0.262 0.000 1.076 76 R CA -0.748 55.465 56.100 0.187 0.000 1.160 76 R CB 0.473 30.862 30.300 0.148 0.000 1.054 76 R HN 0.534 nan 8.270 nan 0.000 0.507 77 D N 1.464 122.003 120.400 0.231 0.000 2.158 77 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 77 D C 1.877 178.302 176.300 0.208 0.000 0.995 77 D CA 1.804 55.949 54.000 0.242 0.000 0.846 77 D CB -0.390 40.496 40.800 0.144 0.000 0.941 77 D HN 0.840 nan 8.370 nan 0.000 0.456 78 G N -0.689 108.211 108.800 0.167 0.000 2.448 78 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 78 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 78 G C 1.537 176.509 174.900 0.121 0.000 1.127 78 G CA 0.620 45.801 45.100 0.137 0.000 0.766 78 G HN 0.348 nan 8.290 nan 0.000 0.552 79 Y N 0.176 120.495 120.300 0.032 0.000 2.200 79 Y HA -0.090 4.460 4.550 -0.001 0.000 0.290 79 Y C 2.287 177.994 175.900 -0.322 0.000 1.137 79 Y CA 1.368 59.431 58.100 -0.062 0.000 1.163 79 Y CB -0.031 38.328 38.460 -0.168 0.000 0.988 79 Y HN 0.230 nan 8.280 nan 0.000 0.518 80 Y N -0.422 119.857 120.300 -0.036 0.000 2.475 80 Y HA 0.060 4.610 4.550 -0.001 0.000 0.289 80 Y C 0.819 176.568 175.900 -0.252 0.000 1.121 80 Y CA -0.182 57.839 58.100 -0.132 0.000 1.257 80 Y CB -0.326 38.169 38.460 0.058 0.000 1.026 80 Y HN 0.007 nan 8.280 nan 0.000 0.555 81 I N 1.720 122.238 120.570 -0.087 0.000 2.683 81 I HA -0.095 4.074 4.170 -0.001 0.000 0.286 81 I C 0.465 176.473 176.117 -0.182 0.000 1.175 81 I CA 0.088 61.338 61.300 -0.083 0.000 1.429 81 I CB 0.248 38.229 38.000 -0.032 0.000 1.371 81 I HN 0.362 nan 8.210 nan 0.000 0.569 82 Q N 3.036 122.774 119.800 -0.104 0.000 2.424 82 Q HA -0.207 4.133 4.340 -0.001 0.000 0.234 82 Q C 0.167 176.092 176.000 -0.126 0.000 0.748 82 Q CA 1.087 56.833 55.803 -0.094 0.000 1.286 82 Q CB -2.456 26.232 28.738 -0.083 0.000 1.494 82 Q HN 0.883 nan 8.270 nan 0.000 0.683 83 A N 0.706 123.427 122.820 -0.165 0.000 2.531 83 A HA 0.191 4.510 4.320 -0.001 0.000 0.236 83 A C 1.132 178.708 177.584 -0.013 0.000 1.062 83 A CA 0.734 52.690 52.037 -0.135 0.000 0.760 83 A CB 0.231 19.168 19.000 -0.105 0.000 0.995 83 A HN 0.343 nan 8.150 nan 0.000 0.501 84 Q N -0.104 119.728 119.800 0.054 0.000 2.280 84 Q HA 0.247 4.587 4.340 -0.001 0.000 0.228 84 Q C 0.007 176.060 176.000 0.088 0.000 0.857 84 Q CA 0.570 56.438 55.803 0.108 0.000 0.939 84 Q CB 0.597 29.479 28.738 0.240 0.000 1.114 84 Q HN 1.008 nan 8.270 nan 0.000 0.514 85 C N -3.097 116.260 119.300 0.096 0.000 3.259 85 C HA 0.950 5.410 4.460 -0.001 0.000 0.344 85 C C -1.455 173.590 174.990 0.091 0.000 1.401 85 C CA -0.913 58.159 59.018 0.090 0.000 1.219 85 C CB 1.089 28.887 27.740 0.096 0.000 1.521 85 C HN 0.168 nan 8.230 nan 0.000 0.455 86 A N 0.292 123.159 122.820 0.080 0.000 2.612 86 A HA 0.868 5.188 4.320 -0.001 0.000 0.293 86 A C -1.689 175.908 177.584 0.022 0.000 1.075 86 A CA -0.477 51.605 52.037 0.075 0.000 0.680 86 A CB 0.961 20.031 19.000 0.117 0.000 1.279 86 A HN 1.152 nan 8.150 nan 0.000 0.411 87 I N 1.458 122.022 120.570 -0.010 0.000 2.465 87 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 87 I C -0.842 175.245 176.117 -0.050 0.000 1.014 87 I CA -0.388 60.859 61.300 -0.088 0.000 1.093 87 I CB 1.809 39.685 38.000 -0.205 0.000 1.267 87 I HN 0.500 nan 8.210 nan 0.000 0.431 88 I N 6.572 127.125 120.570 -0.029 0.000 2.339 88 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 88 I C -0.300 175.791 176.117 -0.043 0.000 0.994 88 I CA -0.367 60.923 61.300 -0.017 0.000 1.191 88 I CB 1.626 39.687 38.000 0.101 0.000 1.343 88 I HN 0.522 nan 8.210 nan 0.000 0.458 89 M N 7.891 127.416 119.600 -0.125 0.000 2.404 89 M HA 0.566 5.046 4.480 -0.001 0.000 0.338 89 M C -1.248 175.059 176.300 0.012 0.000 1.150 89 M CA -0.482 54.732 55.300 -0.144 0.000 1.016 89 M CB 1.514 33.965 32.600 -0.248 0.000 1.672 89 M HN 0.510 nan 8.290 nan 0.000 0.448 90 F N 0.744 120.661 119.950 -0.054 0.000 2.664 90 F HA 0.740 5.267 4.527 -0.000 0.000 0.329 90 F C -1.363 174.441 175.800 0.007 0.000 1.090 90 F CA -1.263 56.737 58.000 -0.001 0.000 0.978 90 F CB 0.816 39.869 39.000 0.088 0.000 1.378 90 F HN 0.433 nan 8.300 nan 0.000 0.495 91 D N 1.003 121.478 120.400 0.125 0.000 2.344 91 D HA 0.267 4.906 4.640 -0.001 0.000 0.239 91 D C 0.751 177.125 176.300 0.123 0.000 1.064 91 D CA -0.578 53.428 54.000 0.009 0.000 0.829 91 D CB 1.987 42.818 40.800 0.052 0.000 1.129 91 D HN 0.684 nan 8.370 nan 0.000 0.506 92 V N 2.155 122.057 119.914 -0.020 0.000 3.444 92 V HA -0.031 4.089 4.120 -0.001 0.000 0.271 92 V C 1.385 177.518 176.094 0.065 0.000 1.188 92 V CA 1.851 64.193 62.300 0.070 0.000 1.168 92 V CB -1.250 30.541 31.823 -0.054 0.000 0.810 92 V HN 0.683 nan 8.190 nan 0.000 0.500 93 T N -3.715 110.873 114.554 0.057 0.000 3.060 93 T HA 0.215 4.564 4.350 -0.001 0.000 0.249 93 T C 0.919 175.658 174.700 0.064 0.000 1.079 93 T CA 0.670 62.799 62.100 0.049 0.000 1.013 93 T CB 0.098 68.987 68.868 0.036 0.000 0.975 93 T HN 0.485 nan 8.240 nan 0.000 0.518 94 S N 0.541 116.299 115.700 0.097 0.000 2.718 94 S HA 0.425 4.894 4.470 -0.001 0.000 0.294 94 S C 1.016 175.690 174.600 0.124 0.000 1.157 94 S CA -0.898 57.359 58.200 0.095 0.000 1.121 94 S CB 0.608 63.861 63.200 0.088 0.000 1.015 94 S HN 0.362 nan 8.310 nan 0.000 0.479 95 R N 2.323 122.874 120.500 0.086 0.000 2.127 95 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 95 R C 2.010 178.364 176.300 0.090 0.000 1.134 95 R CA 1.401 57.550 56.100 0.080 0.000 0.975 95 R CB -0.455 29.869 30.300 0.039 0.000 0.865 95 R HN 0.555 nan 8.270 nan 0.000 0.447 96 V N 1.525 121.480 119.914 0.070 0.000 2.490 96 V HA -0.229 3.891 4.120 -0.001 0.000 0.250 96 V C 2.354 178.487 176.094 0.065 0.000 1.061 96 V CA 2.465 64.795 62.300 0.050 0.000 1.064 96 V CB -0.395 31.451 31.823 0.037 0.000 0.670 96 V HN 0.596 nan 8.190 nan 0.000 0.461 97 T N -2.607 112.017 114.554 0.117 0.000 2.867 97 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 97 T C 1.847 176.620 174.700 0.122 0.000 1.057 97 T CA 1.893 64.090 62.100 0.161 0.000 1.136 97 T CB -0.659 68.340 68.868 0.218 0.000 0.874 97 T HN 0.622 nan 8.240 nan 0.000 0.466 98 Y N 2.025 122.268 120.300 -0.094 0.000 2.263 98 Y HA 0.158 4.708 4.550 -0.001 0.000 0.292 98 Y C 2.450 178.167 175.900 -0.304 0.000 1.130 98 Y CA 1.315 59.144 58.100 -0.452 0.000 1.179 98 Y CB -0.249 37.803 38.460 -0.681 0.000 0.998 98 Y HN 0.095 nan 8.280 nan 0.000 0.532 99 K N 0.903 121.211 120.400 -0.152 0.000 2.152 99 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 99 K C 1.308 177.762 176.600 -0.244 0.000 1.048 99 K CA 2.143 58.319 56.287 -0.185 0.000 0.933 99 K CB -0.484 31.982 32.500 -0.057 0.000 0.721 99 K HN 0.533 nan 8.250 nan 0.000 0.447 100 N N -0.765 117.837 118.700 -0.163 0.000 2.467 100 N HA -0.044 4.696 4.740 -0.001 0.000 0.184 100 N C 1.132 176.575 175.510 -0.112 0.000 1.106 100 N CA 0.158 53.136 53.050 -0.121 0.000 0.892 100 N CB 0.317 38.821 38.487 0.028 0.000 0.969 100 N HN -0.086 nan 8.380 nan 0.000 0.454 101 V N 1.899 121.642 119.914 -0.286 0.000 2.332 101 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 101 V C -0.804 174.944 176.094 -0.576 0.000 1.055 101 V CA 1.864 63.940 62.300 -0.373 0.000 1.038 101 V CB -0.999 30.384 31.823 -0.732 0.000 0.651 101 V HN 0.233 nan 8.190 nan 0.000 0.450 102 P HA -0.123 nan 4.420 nan 0.000 0.218 102 P C 1.198 178.386 177.300 -0.187 0.000 1.148 102 P CA 1.557 64.320 63.100 -0.560 0.000 0.822 102 P CB -0.192 31.318 31.700 -0.317 0.000 0.784 103 N N -1.685 116.873 118.700 -0.236 0.000 2.084 103 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 103 N C 1.622 176.974 175.510 -0.262 0.000 1.030 103 N CA 0.995 53.881 53.050 -0.273 0.000 0.849 103 N CB -0.518 37.720 38.487 -0.416 0.000 1.012 103 N HN 0.183 nan 8.380 nan 0.000 0.423 104 W N 0.950 122.212 121.300 -0.063 0.000 2.335 104 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 104 W C 2.577 179.109 176.519 0.021 0.000 1.213 104 W CA 0.964 58.309 57.345 -0.000 0.000 1.274 104 W CB -0.596 28.867 29.460 0.005 0.000 1.148 104 W HN 0.295 nan 8.180 nan 0.000 0.498 105 H N 0.921 120.080 119.070 0.149 0.000 2.319 105 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 105 H C 2.382 177.761 175.328 0.085 0.000 1.092 105 H CA 2.183 58.327 56.048 0.159 0.000 1.302 105 H CB -0.201 29.738 29.762 0.295 0.000 1.373 105 H HN 0.128 nan 8.280 nan 0.000 0.497 106 R N 0.354 120.926 120.500 0.120 0.000 2.080 106 R HA -0.140 4.200 4.340 -0.001 0.000 0.236 106 R C 1.782 178.016 176.300 -0.110 0.000 1.137 106 R CA 2.104 58.209 56.100 0.010 0.000 0.943 106 R CB -0.146 30.155 30.300 0.002 0.000 0.846 106 R HN 0.304 nan 8.270 nan 0.000 0.431 107 D N 0.685 121.008 120.400 -0.129 0.000 2.144 107 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 107 D C 1.843 177.870 176.300 -0.455 0.000 0.984 107 D CA 0.869 54.740 54.000 -0.215 0.000 0.834 107 D CB -0.234 40.490 40.800 -0.126 0.000 0.955 107 D HN 0.192 nan 8.370 nan 0.000 0.465 108 L N 0.518 121.527 121.223 -0.357 0.000 2.005 108 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 108 L C 2.164 178.828 176.870 -0.343 0.000 1.072 108 L CA 1.438 56.021 54.840 -0.428 0.000 0.744 108 L CB -0.630 41.372 42.059 -0.096 0.000 0.895 108 L HN -0.123 nan 8.230 nan 0.000 0.433 109 V N 0.392 120.124 119.914 -0.304 0.000 2.809 109 V HA -0.188 3.932 4.120 -0.001 0.000 0.256 109 V C 2.763 178.761 176.094 -0.160 0.000 1.080 109 V CA 1.563 63.724 62.300 -0.232 0.000 1.102 109 V CB -0.842 30.819 31.823 -0.270 0.000 0.705 109 V HN 0.540 nan 8.190 nan 0.000 0.475 110 R N 0.063 120.458 120.500 -0.175 0.000 2.105 110 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 110 R C 1.941 178.170 176.300 -0.118 0.000 1.135 110 R CA 1.972 57.995 56.100 -0.128 0.000 0.967 110 R CB -0.099 30.123 30.300 -0.129 0.000 0.861 110 R HN 0.434 nan 8.270 nan 0.000 0.442 111 V N -0.986 118.824 119.914 -0.173 0.000 2.949 111 V HA -0.086 4.034 4.120 -0.001 0.000 0.245 111 V C 1.829 177.882 176.094 -0.069 0.000 1.086 111 V CA 0.933 63.169 62.300 -0.106 0.000 1.097 111 V CB 0.557 32.318 31.823 -0.103 0.000 0.762 111 V HN 0.469 nan 8.190 nan 0.000 0.470 112 C N -1.507 117.739 119.300 -0.091 0.000 3.019 112 C HA 0.290 4.750 4.460 -0.001 0.000 0.295 112 C C 1.374 176.341 174.990 -0.039 0.000 1.256 112 C CA -0.430 58.559 59.018 -0.048 0.000 1.706 112 C CB -0.192 27.530 27.740 -0.031 0.000 2.153 112 C HN 0.692 nan 8.230 nan 0.000 0.618 113 E N 1.113 121.280 120.200 -0.055 0.000 3.132 113 E HA -0.347 4.002 4.350 -0.001 0.000 0.362 113 E C 0.967 177.557 176.600 -0.018 0.000 1.473 113 E CA 1.425 57.805 56.400 -0.034 0.000 1.471 113 E CB -1.278 28.411 29.700 -0.018 0.000 1.727 113 E HN 0.554 nan 8.360 nan 0.000 0.509 114 N N 2.687 121.387 118.700 -0.000 0.000 2.242 114 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 114 N C 1.256 176.784 175.510 0.029 0.000 1.005 114 N CA 2.091 55.150 53.050 0.015 0.000 0.877 114 N CB -1.282 37.213 38.487 0.013 0.000 0.983 114 N HN 0.578 nan 8.380 nan 0.000 0.439 115 I N -1.442 119.143 120.570 0.026 0.000 2.948 115 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 115 I C -2.231 173.934 176.117 0.079 0.000 1.226 115 I CA -1.699 59.626 61.300 0.042 0.000 1.413 115 I CB -0.289 37.735 38.000 0.040 0.000 1.352 115 I HN -0.185 nan 8.210 nan 0.000 0.597 116 P HA 0.382 nan 4.420 nan 0.000 0.271 116 P C -0.814 176.622 177.300 0.226 0.000 1.216 116 P CA 0.244 63.453 63.100 0.182 0.000 0.771 116 P CB 0.570 32.321 31.700 0.084 0.000 0.864 117 I N 2.130 122.876 120.570 0.293 0.000 2.569 117 I HA 0.300 4.470 4.170 -0.001 0.000 0.290 117 I C -0.652 175.504 176.117 0.066 0.000 1.088 117 I CA -1.096 60.311 61.300 0.179 0.000 1.047 117 I CB 2.447 40.563 38.000 0.193 0.000 1.237 117 I HN -0.045 nan 8.210 nan 0.000 0.421 118 V N 5.858 125.757 119.914 -0.025 0.000 2.483 118 V HA 0.421 4.540 4.120 -0.001 0.000 0.295 118 V C -0.427 175.598 176.094 -0.115 0.000 1.035 118 V CA -0.739 61.443 62.300 -0.197 0.000 0.896 118 V CB 2.094 33.790 31.823 -0.212 0.000 0.986 118 V HN 0.422 nan 8.190 nan 0.000 0.447 119 L N 5.106 126.268 121.223 -0.103 0.000 2.282 119 L HA 0.636 4.975 4.340 -0.001 0.000 0.288 119 L C -0.553 176.270 176.870 -0.078 0.000 1.033 119 L CA 0.235 55.119 54.840 0.074 0.000 0.807 119 L CB 0.935 43.187 42.059 0.321 0.000 1.209 119 L HN 0.776 nan 8.230 nan 0.000 0.423 120 C N 3.895 123.126 119.300 -0.115 0.000 2.340 120 C HA 0.743 5.202 4.460 -0.001 0.000 0.323 120 C C 0.648 175.360 174.990 -0.462 0.000 1.260 120 C CA -0.872 57.915 59.018 -0.385 0.000 1.464 120 C CB 0.799 28.238 27.740 -0.501 0.000 2.156 120 C HN 1.002 nan 8.230 nan 0.000 0.476 121 G N 3.034 111.505 108.800 -0.548 0.000 2.404 121 G HA2 0.393 4.352 3.960 -0.001 0.000 0.316 121 G HA3 0.393 4.352 3.960 -0.001 0.000 0.316 121 G C -0.444 174.128 174.900 -0.547 0.000 1.074 121 G CA 0.026 44.520 45.100 -1.011 0.000 0.989 121 G HN 0.730 nan 8.290 nan 0.000 0.430 122 N N 1.252 119.645 118.700 -0.511 0.000 2.476 122 N HA 0.318 5.058 4.740 -0.001 0.000 0.275 122 N C 0.614 176.039 175.510 -0.143 0.000 1.190 122 N CA -0.503 52.394 53.050 -0.255 0.000 0.977 122 N CB 0.567 38.921 38.487 -0.221 0.000 1.200 122 N HN 0.536 nan 8.380 nan 0.000 0.515 123 K N -0.627 119.749 120.400 -0.040 0.000 3.338 123 K HA -0.114 4.206 4.320 -0.001 0.000 0.292 123 K C 0.613 177.220 176.600 0.012 0.000 1.268 123 K CA 0.738 57.026 56.287 0.002 0.000 0.853 123 K CB -2.438 30.058 32.500 -0.006 0.000 1.342 123 K HN 0.419 nan 8.250 nan 0.000 0.501 124 V N -1.349 118.580 119.914 0.025 0.000 3.444 124 V HA -0.143 3.976 4.120 -0.001 0.000 0.271 124 V C 1.908 178.071 176.094 0.115 0.000 1.188 124 V CA 1.727 64.049 62.300 0.036 0.000 1.168 124 V CB -0.365 31.471 31.823 0.021 0.000 0.810 124 V HN 0.379 nan 8.190 nan 0.000 0.500 125 D N 0.874 121.318 120.400 0.072 0.000 2.312 125 D HA -0.045 4.594 4.640 -0.001 0.000 0.211 125 D C 0.884 177.218 176.300 0.056 0.000 0.964 125 D CA 0.227 54.257 54.000 0.050 0.000 0.877 125 D CB -0.035 40.789 40.800 0.041 0.000 0.924 125 D HN 0.543 nan 8.370 nan 0.000 0.515 126 I N 1.580 122.187 120.570 0.062 0.000 2.452 126 I HA -0.000 4.169 4.170 -0.001 0.000 0.287 126 I C 1.647 177.809 176.117 0.076 0.000 1.079 126 I CA -0.405 60.927 61.300 0.054 0.000 1.387 126 I CB 1.156 39.181 38.000 0.042 0.000 1.404 126 I HN -0.227 nan 8.210 nan 0.000 0.522 127 K N 3.033 123.468 120.400 0.058 0.000 2.009 127 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 127 K C 0.632 177.278 176.600 0.077 0.000 1.049 127 K CA 1.301 57.626 56.287 0.064 0.000 0.929 127 K CB -0.086 32.433 32.500 0.032 0.000 0.714 127 K HN 0.545 nan 8.250 nan 0.000 0.440 128 D N 1.547 121.980 120.400 0.055 0.000 2.545 128 D HA -0.021 4.618 4.640 -0.001 0.000 0.227 128 D C -0.589 175.741 176.300 0.051 0.000 1.150 128 D CA 0.087 54.116 54.000 0.049 0.000 1.046 128 D CB -0.232 40.589 40.800 0.034 0.000 1.098 128 D HN -0.009 nan 8.370 nan 0.000 0.502 129 R N 2.156 122.697 120.500 0.068 0.000 2.340 129 R HA 0.126 4.466 4.340 -0.001 0.000 0.300 129 R C 0.817 177.132 176.300 0.025 0.000 1.069 129 R CA -0.393 55.732 56.100 0.042 0.000 0.984 129 R CB 0.711 31.034 30.300 0.039 0.000 1.003 129 R HN 0.027 nan 8.270 nan 0.000 0.459 130 K N 2.637 123.046 120.400 0.014 0.000 2.262 130 K HA 0.122 4.442 4.320 -0.001 0.000 0.200 130 K C 0.097 176.686 176.600 -0.018 0.000 1.058 130 K CA 0.606 56.898 56.287 0.008 0.000 0.974 130 K CB 0.493 33.005 32.500 0.021 0.000 0.910 130 K HN 0.358 nan 8.250 nan 0.000 0.484 131 V N 4.043 123.948 119.914 -0.016 0.000 2.304 131 V HA 0.184 4.304 4.120 -0.001 0.000 0.262 131 V C 0.139 176.175 176.094 -0.096 0.000 1.061 131 V CA -0.472 61.784 62.300 -0.074 0.000 0.872 131 V CB 0.501 32.314 31.823 -0.016 0.000 1.077 131 V HN 0.087 nan 8.190 nan 0.000 0.480 132 K N 2.580 122.909 120.400 -0.119 0.000 2.177 132 K HA 0.672 4.991 4.320 -0.001 0.000 0.238 132 K C 1.508 178.028 176.600 -0.135 0.000 1.015 132 K CA -0.129 56.093 56.287 -0.109 0.000 0.922 132 K CB 1.132 33.605 32.500 -0.044 0.000 1.127 132 K HN 0.473 nan 8.250 nan 0.000 0.469 133 A N 1.609 124.373 122.820 -0.093 0.000 1.917 133 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 133 A C 1.838 179.359 177.584 -0.105 0.000 1.182 133 A CA 2.159 54.142 52.037 -0.091 0.000 0.633 133 A CB -0.740 18.253 19.000 -0.012 0.000 0.819 133 A HN 0.831 nan 8.150 nan 0.000 0.448 134 K N -0.957 119.396 120.400 -0.079 0.000 2.362 134 K HA 0.027 4.346 4.320 -0.001 0.000 0.200 134 K C 1.412 177.947 176.600 -0.109 0.000 1.046 134 K CA 1.619 57.861 56.287 -0.076 0.000 0.952 134 K CB -0.191 32.280 32.500 -0.049 0.000 0.753 134 K HN 0.266 nan 8.250 nan 0.000 0.466 135 S N 0.650 116.249 115.700 -0.167 0.000 2.517 135 S HA 0.255 4.724 4.470 -0.001 0.000 0.214 135 S C 0.523 174.910 174.600 -0.354 0.000 0.991 135 S CA -0.350 57.713 58.200 -0.228 0.000 0.906 135 S CB 0.109 63.151 63.200 -0.264 0.000 0.789 135 S HN 0.190 nan 8.310 nan 0.000 0.513 136 I N 2.118 122.479 120.570 -0.349 0.000 2.294 136 I HA 0.179 4.349 4.170 -0.001 0.000 0.295 136 I C 0.397 176.493 176.117 -0.035 0.000 1.098 136 I CA -0.033 61.056 61.300 -0.352 0.000 1.277 136 I CB 0.965 38.658 38.000 -0.513 0.000 1.434 136 I HN -0.017 nan 8.210 nan 0.000 0.498 137 V N 5.696 125.673 119.914 0.105 0.000 3.480 137 V HA -0.067 4.053 4.120 -0.001 0.000 0.263 137 V C 1.417 177.483 176.094 -0.046 0.000 1.442 137 V CA 0.121 62.405 62.300 -0.026 0.000 1.053 137 V CB 0.135 31.944 31.823 -0.024 0.000 0.846 137 V HN 0.682 nan 8.190 nan 0.000 0.440 138 F N 2.583 122.554 119.950 0.034 0.000 2.120 138 F HA -0.298 4.229 4.527 -0.001 0.000 0.300 138 F C 2.459 178.197 175.800 -0.102 0.000 1.095 138 F CA 2.772 60.724 58.000 -0.080 0.000 1.249 138 F CB -0.326 38.575 39.000 -0.165 0.000 0.995 138 F HN 0.617 nan 8.300 nan 0.000 0.480 139 H N -1.419 117.617 119.070 -0.056 0.000 2.353 139 H HA -0.049 4.507 4.556 -0.001 0.000 0.300 139 H C 2.317 177.510 175.328 -0.225 0.000 1.090 139 H CA 1.554 57.514 56.048 -0.146 0.000 1.327 139 H CB -0.769 28.975 29.762 -0.030 0.000 1.383 139 H HN 0.194 nan 8.280 nan 0.000 0.508 140 R N 0.851 120.848 120.500 -0.838 0.000 2.096 140 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 140 R C 2.219 178.299 176.300 -0.366 0.000 1.127 140 R CA 1.569 57.337 56.100 -0.555 0.000 0.968 140 R CB -0.121 29.846 30.300 -0.556 0.000 0.861 140 R HN 0.398 nan 8.270 nan 0.000 0.440 141 K N 0.435 120.595 120.400 -0.401 0.000 2.209 141 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 141 K C 1.130 177.489 176.600 -0.401 0.000 1.048 141 K CA 1.091 57.160 56.287 -0.364 0.000 0.940 141 K CB 0.199 32.470 32.500 -0.383 0.000 0.729 141 K HN 0.096 nan 8.250 nan 0.000 0.451 142 K N -0.226 119.874 120.400 -0.499 0.000 2.536 142 K HA 0.108 4.427 4.320 -0.001 0.000 0.203 142 K C -0.309 176.156 176.600 -0.224 0.000 1.063 142 K CA -0.159 55.865 56.287 -0.438 0.000 1.063 142 K CB 0.833 32.854 32.500 -0.799 0.000 0.843 142 K HN -0.037 nan 8.250 nan 0.000 0.521 143 N N 1.257 119.853 118.700 -0.173 0.000 2.747 143 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 143 N C -1.121 174.388 175.510 -0.002 0.000 1.107 143 N CA 0.516 53.529 53.050 -0.061 0.000 0.707 143 N CB -0.903 37.574 38.487 -0.016 0.000 1.054 143 N HN 0.085 nan 8.380 nan 0.000 0.555 144 L N 0.167 121.362 121.223 -0.047 0.000 2.352 144 L HA 0.520 4.859 4.340 -0.001 0.000 0.269 144 L C 0.881 177.640 176.870 -0.185 0.000 1.034 144 L CA -0.378 54.426 54.840 -0.059 0.000 0.806 144 L CB 1.118 43.184 42.059 0.011 0.000 1.244 144 L HN 0.190 nan 8.230 nan 0.000 0.447 145 Q N 0.865 120.288 119.800 -0.629 0.000 2.235 145 Q HA 0.333 4.672 4.340 -0.001 0.000 0.250 145 Q C -1.686 173.899 176.000 -0.691 0.000 0.909 145 Q CA -0.042 55.223 55.803 -0.897 0.000 0.910 145 Q CB 1.038 28.549 28.738 -2.046 0.000 1.223 145 Q HN 0.423 nan 8.270 nan 0.000 0.432 146 Y N 3.557 123.327 120.300 -0.883 0.000 2.429 146 Y HA 0.580 5.129 4.550 -0.001 0.000 0.342 146 Y C -1.869 173.467 175.900 -0.939 0.000 1.004 146 Y CA -0.837 56.761 58.100 -0.837 0.000 1.075 146 Y CB 1.120 38.874 38.460 -1.177 0.000 1.214 146 Y HN 0.692 nan 8.280 nan 0.000 0.455 147 Y N 2.988 122.427 120.300 -1.436 0.000 2.442 147 Y HA 0.290 4.840 4.550 -0.000 0.000 0.344 147 Y C -0.516 174.631 175.900 -1.254 0.000 0.976 147 Y CA -1.397 56.055 58.100 -1.081 0.000 1.040 147 Y CB 1.346 39.440 38.460 -0.612 0.000 1.228 147 Y HN 0.571 nan 8.280 nan 0.000 0.451 148 D N 3.706 123.836 120.400 -0.450 0.000 2.389 148 D HA 0.387 5.026 4.640 -0.001 0.000 0.247 148 D C -0.147 176.097 176.300 -0.095 0.000 1.128 148 D CA 0.503 54.426 54.000 -0.129 0.000 0.884 148 D CB 0.645 41.548 40.800 0.171 0.000 1.194 148 D HN 0.569 nan 8.370 nan 0.000 0.441 149 I N -2.205 118.326 120.570 -0.066 0.000 3.174 149 I HA 0.605 4.775 4.170 -0.001 0.000 0.313 149 I C -0.776 175.450 176.117 0.181 0.000 1.155 149 I CA -0.949 60.369 61.300 0.030 0.000 0.977 149 I CB 2.426 40.358 38.000 -0.113 0.000 1.248 149 I HN 0.168 nan 8.210 nan 0.000 0.453 150 S N 2.029 117.906 115.700 0.295 0.000 2.721 150 S HA 0.650 5.120 4.470 -0.001 0.000 0.264 150 S C 0.544 175.310 174.600 0.276 0.000 1.161 150 S CA 0.053 58.397 58.200 0.239 0.000 1.113 150 S CB 1.315 64.654 63.200 0.231 0.000 1.079 150 S HN 1.037 nan 8.310 nan 0.000 0.479 151 A N 5.355 128.346 122.820 0.284 0.000 1.917 151 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 151 A C 2.145 179.849 177.584 0.199 0.000 1.182 151 A CA 1.331 53.582 52.037 0.358 0.000 0.633 151 A CB -0.431 18.788 19.000 0.366 0.000 0.819 151 A HN 0.718 nan 8.150 nan 0.000 0.448 152 K N 0.237 120.722 120.400 0.142 0.000 2.280 152 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 152 K C 1.867 178.514 176.600 0.078 0.000 1.047 152 K CA 1.485 57.825 56.287 0.089 0.000 0.942 152 K CB -0.256 32.286 32.500 0.070 0.000 0.739 152 K HN 0.694 nan 8.250 nan 0.000 0.457 153 S N -0.328 115.441 115.700 0.115 0.000 2.559 153 S HA 0.095 4.565 4.470 -0.001 0.000 0.226 153 S C 0.315 174.998 174.600 0.137 0.000 1.000 153 S CA -0.319 57.946 58.200 0.109 0.000 0.948 153 S CB 0.133 63.402 63.200 0.114 0.000 0.870 153 S HN 0.150 nan 8.310 nan 0.000 0.497 154 N N -0.062 118.732 118.700 0.157 0.000 2.863 154 N HA -0.205 4.534 4.740 -0.001 0.000 0.245 154 N C -0.436 175.240 175.510 0.277 0.000 1.001 154 N CA 1.057 54.208 53.050 0.169 0.000 0.901 154 N CB -2.081 36.430 38.487 0.041 0.000 1.124 154 N HN 0.727 nan 8.380 nan 0.000 0.582 155 Y N 2.518 122.917 120.300 0.165 0.000 2.650 155 Y HA 0.127 4.676 4.550 -0.001 0.000 0.331 155 Y C 1.015 177.017 175.900 0.170 0.000 1.165 155 Y CA 0.256 58.443 58.100 0.146 0.000 1.473 155 Y CB -0.016 38.513 38.460 0.115 0.000 1.224 155 Y HN 0.157 nan 8.280 nan 0.000 0.533 156 N N 3.935 122.402 118.700 -0.390 0.000 2.741 156 N HA -0.329 4.411 4.740 -0.001 0.000 0.251 156 N C 0.643 176.110 175.510 -0.071 0.000 1.112 156 N CA 1.276 54.078 53.050 -0.412 0.000 0.750 156 N CB -1.944 36.101 38.487 -0.737 0.000 1.119 156 N HN 0.805 nan 8.380 nan 0.000 0.561 157 F N 2.051 122.031 119.950 0.049 0.000 2.091 157 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 157 F C 2.369 178.374 175.800 0.342 0.000 1.103 157 F CA 2.348 60.488 58.000 0.234 0.000 1.228 157 F CB 0.091 39.172 39.000 0.135 0.000 0.984 157 F HN 0.255 nan 8.300 nan 0.000 0.477 158 E N 0.487 120.854 120.200 0.278 0.000 2.358 158 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 158 E C 1.744 178.407 176.600 0.105 0.000 1.010 158 E CA 0.648 57.268 56.400 0.367 0.000 0.856 158 E CB -0.507 29.518 29.700 0.541 0.000 0.795 158 E HN 0.367 nan 8.360 nan 0.000 0.504 159 K N 0.821 121.084 120.400 -0.228 0.000 2.009 159 K HA -0.077 4.243 4.320 -0.001 0.000 0.210 159 K C -0.369 175.874 176.600 -0.595 0.000 1.049 159 K CA 1.538 57.439 56.287 -0.645 0.000 0.929 159 K CB -1.471 30.204 32.500 -1.376 0.000 0.714 159 K HN 0.246 nan 8.250 nan 0.000 0.440 160 P HA -0.099 nan 4.420 nan 0.000 0.216 160 P C 1.351 178.382 177.300 -0.449 0.000 1.153 160 P CA 1.186 64.034 63.100 -0.421 0.000 0.848 160 P CB -0.132 31.184 31.700 -0.641 0.000 0.787 161 F N -1.189 118.555 119.950 -0.344 0.000 2.186 161 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 161 F C 2.207 177.900 175.800 -0.178 0.000 1.090 161 F CA 0.857 58.532 58.000 -0.541 0.000 1.307 161 F CB -1.514 36.915 39.000 -0.951 0.000 1.019 161 F HN -0.151 nan 8.300 nan 0.000 0.489 162 L N -0.976 120.235 121.223 -0.020 0.000 2.056 162 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 162 L C 2.127 178.928 176.870 -0.115 0.000 1.078 162 L CA 1.553 56.178 54.840 -0.359 0.000 0.749 162 L CB -0.987 40.660 42.059 -0.686 0.000 0.901 162 L HN 0.295 nan 8.230 nan 0.000 0.433 163 W N 0.023 121.227 121.300 -0.160 0.000 2.355 163 W HA -0.212 4.447 4.660 -0.001 0.000 0.309 163 W C 2.239 178.721 176.519 -0.062 0.000 1.206 163 W CA 2.136 59.445 57.345 -0.060 0.000 1.284 163 W CB -0.199 29.299 29.460 0.062 0.000 1.145 163 W HN 0.114 nan 8.180 nan 0.000 0.502 164 L N 0.334 121.641 121.223 0.139 0.000 2.042 164 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 164 L C 2.698 179.537 176.870 -0.051 0.000 1.076 164 L CA 1.433 56.273 54.840 0.000 0.000 0.749 164 L CB -1.359 40.695 42.059 -0.008 0.000 0.893 164 L HN 0.115 nan 8.230 nan 0.000 0.432 165 A N 0.151 123.039 122.820 0.114 0.000 1.877 165 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 165 A C 2.370 179.908 177.584 -0.078 0.000 1.186 165 A CA 1.492 53.604 52.037 0.126 0.000 0.620 165 A CB -0.471 18.715 19.000 0.309 0.000 0.822 165 A HN 0.313 nan 8.150 nan 0.000 0.443 166 R N -0.409 119.992 120.500 -0.165 0.000 2.105 166 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 166 R C 2.079 178.205 176.300 -0.291 0.000 1.135 166 R CA 1.452 57.419 56.100 -0.221 0.000 0.967 166 R CB -0.185 29.950 30.300 -0.274 0.000 0.861 166 R HN 0.338 nan 8.270 nan 0.000 0.442 167 K N 0.667 120.802 120.400 -0.443 0.000 2.062 167 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 167 K C 2.170 178.605 176.600 -0.275 0.000 1.051 167 K CA 1.082 57.097 56.287 -0.454 0.000 0.941 167 K CB -0.224 31.863 32.500 -0.687 0.000 0.719 167 K HN 0.211 nan 8.250 nan 0.000 0.440 168 L N 0.735 121.791 121.223 -0.278 0.000 2.072 168 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 168 L C 2.202 179.002 176.870 -0.116 0.000 1.079 168 L CA 0.638 55.313 54.840 -0.274 0.000 0.752 168 L CB -0.278 41.369 42.059 -0.687 0.000 0.906 168 L HN 0.052 nan 8.230 nan 0.000 0.436 169 I N -0.121 120.399 120.570 -0.083 0.000 2.761 169 I HA 0.011 4.181 4.170 -0.001 0.000 0.261 169 I C 1.543 177.650 176.117 -0.018 0.000 1.198 169 I CA 1.071 62.377 61.300 0.011 0.000 1.482 169 I CB -1.474 36.548 38.000 0.037 0.000 1.100 169 I HN 0.441 nan 8.210 nan 0.000 0.445 170 G N 2.290 111.050 108.800 -0.067 0.000 2.212 170 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.255 170 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.255 170 G C -0.146 174.722 174.900 -0.052 0.000 1.062 170 G CA 0.420 45.481 45.100 -0.065 0.000 0.815 170 G HN 0.416 nan 8.290 nan 0.000 0.497 171 D N -0.527 119.835 120.400 -0.064 0.000 2.402 171 D HA 0.497 5.136 4.640 -0.001 0.000 0.252 171 D C -1.362 174.899 176.300 -0.066 0.000 1.294 171 D CA -2.025 51.948 54.000 -0.045 0.000 0.948 171 D CB 1.636 42.425 40.800 -0.017 0.000 1.202 171 D HN 0.028 nan 8.370 nan 0.000 0.561 172 P HA 0.063 nan 4.420 nan 0.000 0.230 172 P C 0.430 177.701 177.300 -0.049 0.000 1.158 172 P CA 0.483 63.541 63.100 -0.070 0.000 0.769 172 P CB 0.369 32.040 31.700 -0.048 0.000 0.807 173 N N -0.936 117.744 118.700 -0.034 0.000 2.230 173 N HA 0.067 4.807 4.740 -0.001 0.000 0.202 173 N C 0.229 175.727 175.510 -0.019 0.000 1.119 173 N CA -0.238 52.800 53.050 -0.020 0.000 0.851 173 N CB 0.040 38.523 38.487 -0.006 0.000 0.990 173 N HN 0.137 nan 8.380 nan 0.000 0.497 174 L N 2.057 123.260 121.223 -0.032 0.000 2.490 174 L HA 0.033 4.372 4.340 -0.001 0.000 0.274 174 L C 0.270 177.105 176.870 -0.058 0.000 1.201 174 L CA 0.757 55.585 54.840 -0.020 0.000 0.869 174 L CB 0.306 42.353 42.059 -0.020 0.000 1.123 174 L HN 0.023 nan 8.230 nan 0.000 0.484 175 E N 3.614 123.811 120.200 -0.005 0.000 2.343 175 E HA 0.346 4.696 4.350 -0.001 0.000 0.270 175 E C -1.281 175.403 176.600 0.140 0.000 0.895 175 E CA -0.637 55.749 56.400 -0.024 0.000 0.767 175 E CB 1.531 31.252 29.700 0.034 0.000 1.248 175 E HN 0.198 nan 8.360 nan 0.000 0.440 176 F N 1.318 121.338 119.950 0.118 0.000 2.420 176 F HA 0.034 4.560 4.527 -0.001 0.000 0.352 176 F C 1.793 177.677 175.800 0.140 0.000 1.108 176 F CA -1.005 57.094 58.000 0.166 0.000 1.162 176 F CB 0.583 39.713 39.000 0.217 0.000 1.118 176 F HN 0.257 nan 8.300 nan 0.000 0.510 177 V N 0.743 120.861 119.914 0.341 0.000 2.548 177 V HA 0.280 4.399 4.120 -0.001 0.000 0.249 177 V C 0.802 177.002 176.094 0.176 0.000 1.055 177 V CA 1.106 63.530 62.300 0.207 0.000 1.065 177 V CB -1.109 30.808 31.823 0.157 0.000 0.681 177 V HN 0.722 nan 8.190 nan 0.000 0.462 178 A N -0.537 122.405 122.820 0.204 0.000 2.606 178 A HA 0.751 5.070 4.320 -0.001 0.000 0.293 178 A C -0.567 177.116 177.584 0.165 0.000 1.082 178 A CA -0.873 51.252 52.037 0.148 0.000 0.685 178 A CB 1.261 20.306 19.000 0.076 0.000 1.284 178 A HN 0.112 nan 8.150 nan 0.000 0.408 179 M N 1.572 121.250 119.600 0.130 0.000 2.243 179 M HA 0.266 4.745 4.480 -0.001 0.000 0.341 179 M C -2.014 174.272 176.300 -0.023 0.000 1.130 179 M CA -1.379 53.986 55.300 0.108 0.000 1.162 179 M CB -0.565 32.095 32.600 0.100 0.000 1.497 179 M HN 0.437 nan 8.290 nan 0.000 0.456 180 P HA 0.228 nan 4.420 nan 0.000 0.272 180 P C -0.965 176.129 177.300 -0.344 0.000 1.240 180 P CA -0.470 62.417 63.100 -0.355 0.000 0.791 180 P CB 0.332 31.605 31.700 -0.712 0.000 0.978 181 A N 2.146 124.739 122.820 -0.377 0.000 2.451 181 A HA 0.391 4.711 4.320 -0.001 0.000 0.266 181 A C -0.176 177.169 177.584 -0.398 0.000 1.119 181 A CA -0.058 51.798 52.037 -0.301 0.000 0.786 181 A CB -0.844 18.018 19.000 -0.231 0.000 1.061 181 A HN 0.463 nan 8.150 nan 0.000 0.503 182 L N 1.969 122.998 121.223 -0.324 0.000 2.333 182 L HA 0.645 4.985 4.340 -0.001 0.000 0.269 182 L C 0.816 177.541 176.870 -0.242 0.000 1.010 182 L CA -0.958 53.660 54.840 -0.369 0.000 0.818 182 L CB 1.832 43.640 42.059 -0.418 0.000 1.306 182 L HN 0.777 nan 8.230 nan 0.000 0.430 183 A N 2.653 125.339 122.820 -0.224 0.000 2.540 183 A HA 0.345 4.665 4.320 -0.001 0.000 0.239 183 A C -2.285 175.228 177.584 -0.118 0.000 1.061 183 A CA -0.714 51.238 52.037 -0.141 0.000 0.758 183 A CB -0.768 18.163 19.000 -0.115 0.000 0.991 183 A HN 0.387 nan 8.150 nan 0.000 0.502 184 P HA 0.189 nan 4.420 nan 0.000 0.266 184 P C -2.442 174.835 177.300 -0.039 0.000 1.195 184 P CA -0.708 62.359 63.100 -0.055 0.000 0.768 184 P CB -0.317 31.358 31.700 -0.041 0.000 0.838 185 P HA 0.005 nan 4.420 nan 0.000 0.264 185 P C 0.426 177.727 177.300 0.002 0.000 1.193 185 P CA 0.590 63.690 63.100 0.001 0.000 0.763 185 P CB 0.373 32.083 31.700 0.018 0.000 0.810 186 E N 1.028 121.233 120.200 0.009 0.000 2.318 186 E HA 0.047 4.397 4.350 -0.001 0.000 0.193 186 E C 0.536 177.145 176.600 0.015 0.000 0.998 186 E CA 0.363 56.768 56.400 0.010 0.000 0.859 186 E CB 0.282 29.989 29.700 0.012 0.000 0.812 186 E HN 0.340 nan 8.360 nan 0.000 0.492 187 V N -1.950 117.978 119.914 0.023 0.000 2.962 187 V HA 0.471 4.590 4.120 -0.001 0.000 0.313 187 V C -0.139 175.969 176.094 0.023 0.000 1.099 187 V CA -1.226 61.087 62.300 0.022 0.000 0.971 187 V CB 2.012 33.852 31.823 0.027 0.000 1.028 187 V HN -0.262 nan 8.190 nan 0.000 0.430 188 V N 3.816 123.738 119.914 0.014 0.000 2.461 188 V HA 0.375 4.495 4.120 -0.001 0.000 0.275 188 V C 0.300 176.393 176.094 -0.001 0.000 1.047 188 V CA -0.112 62.194 62.300 0.009 0.000 0.955 188 V CB 1.230 33.054 31.823 0.001 0.000 0.988 188 V HN 0.965 nan 8.190 nan 0.000 0.471 189 M N 5.118 124.715 119.600 -0.005 0.000 2.151 189 M HA 0.308 4.788 4.480 -0.001 0.000 0.349 189 M C -0.129 176.121 176.300 -0.083 0.000 1.284 189 M CA -0.585 54.678 55.300 -0.061 0.000 1.173 189 M CB 0.163 32.707 32.600 -0.094 0.000 1.469 189 M HN 0.681 nan 8.290 nan 0.000 0.439 190 D N 6.940 127.287 120.400 -0.087 0.000 2.502 190 D HA 0.023 4.663 4.640 -0.001 0.000 0.249 190 D C -1.818 174.418 176.300 -0.107 0.000 1.188 190 D CA -1.229 52.721 54.000 -0.084 0.000 0.890 190 D CB 1.083 41.831 40.800 -0.088 0.000 1.140 190 D HN 0.398 nan 8.370 nan 0.000 0.505 191 P HA -0.145 nan 4.420 nan 0.000 0.216 191 P C 0.966 178.229 177.300 -0.063 0.000 1.150 191 P CA 1.803 64.876 63.100 -0.045 0.000 0.837 191 P CB 0.089 31.781 31.700 -0.013 0.000 0.786 192 A N -0.624 122.151 122.820 -0.075 0.000 1.877 192 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 192 A C 2.156 179.650 177.584 -0.151 0.000 1.186 192 A CA 1.508 53.492 52.037 -0.089 0.000 0.620 192 A CB -1.673 17.279 19.000 -0.080 0.000 0.822 192 A HN 0.153 nan 8.150 nan 0.000 0.443 193 L N -0.130 120.967 121.223 -0.210 0.000 2.012 193 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 193 L C 2.716 179.322 176.870 -0.441 0.000 1.073 193 L CA 2.279 56.887 54.840 -0.387 0.000 0.748 193 L CB -0.816 41.028 42.059 -0.359 0.000 0.891 193 L HN 0.361 nan 8.230 nan 0.000 0.431 194 A N -0.612 122.045 122.820 -0.272 0.000 1.908 194 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 194 A C 2.455 180.050 177.584 0.019 0.000 1.181 194 A CA 1.975 53.910 52.037 -0.171 0.000 0.627 194 A CB -1.200 17.664 19.000 -0.227 0.000 0.818 194 A HN 0.589 nan 8.150 nan 0.000 0.445 195 A N -0.990 121.824 122.820 -0.011 0.000 1.877 195 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 195 A C 2.165 179.783 177.584 0.058 0.000 1.186 195 A CA 2.169 54.231 52.037 0.042 0.000 0.620 195 A CB -0.558 18.445 19.000 0.005 0.000 0.822 195 A HN 0.550 nan 8.150 nan 0.000 0.443 196 Q N -1.285 118.494 119.800 -0.035 0.000 2.050 196 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 196 Q C 1.774 177.857 176.000 0.138 0.000 0.980 196 Q CA 2.032 57.831 55.803 -0.006 0.000 0.840 196 Q CB -0.537 28.110 28.738 -0.153 0.000 0.898 196 Q HN 0.683 nan 8.270 nan 0.000 0.424 197 Y N 0.746 121.100 120.300 0.090 0.000 2.224 197 Y HA -0.120 4.429 4.550 -0.001 0.000 0.289 197 Y C 2.062 178.047 175.900 0.141 0.000 1.146 197 Y CA 1.384 59.548 58.100 0.106 0.000 1.182 197 Y CB -0.405 38.113 38.460 0.097 0.000 0.983 197 Y HN 0.317 nan 8.280 nan 0.000 0.524 198 E N -1.342 119.049 120.200 0.318 0.000 2.072 198 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 198 E C 1.974 178.697 176.600 0.205 0.000 0.985 198 E CA 1.293 57.843 56.400 0.252 0.000 0.801 198 E CB -0.275 29.565 29.700 0.234 0.000 0.750 198 E HN 0.525 nan 8.360 nan 0.000 0.452 199 H N 1.149 120.290 119.070 0.119 0.000 2.321 199 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 199 H C 1.477 176.859 175.328 0.090 0.000 1.087 199 H CA 2.033 58.133 56.048 0.086 0.000 1.319 199 H CB -0.020 29.779 29.762 0.061 0.000 1.379 199 H HN 0.053 nan 8.280 nan 0.000 0.501 200 D N 0.165 120.636 120.400 0.118 0.000 2.149 200 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 200 D C 2.401 178.703 176.300 0.003 0.000 0.990 200 D CA 1.174 55.208 54.000 0.056 0.000 0.839 200 D CB -0.300 40.604 40.800 0.174 0.000 0.948 200 D HN 0.419 nan 8.370 nan 0.000 0.460 201 L N 0.587 121.843 121.223 0.055 0.000 2.093 201 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 201 L C 2.346 179.214 176.870 -0.002 0.000 1.085 201 L CA 1.049 55.917 54.840 0.046 0.000 0.755 201 L CB -0.297 41.828 42.059 0.110 0.000 0.904 201 L HN 0.003 nan 8.230 nan 0.000 0.435 202 E N -0.332 119.846 120.200 -0.036 0.000 2.038 202 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 202 E C 2.259 178.788 176.600 -0.117 0.000 1.000 202 E CA 1.508 57.867 56.400 -0.068 0.000 0.803 202 E CB -0.162 29.492 29.700 -0.077 0.000 0.750 202 E HN 0.225 nan 8.360 nan 0.000 0.448 203 V N 1.438 121.217 119.914 -0.225 0.000 2.287 203 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 203 V C 2.331 178.372 176.094 -0.088 0.000 1.053 203 V CA 1.954 64.147 62.300 -0.180 0.000 1.027 203 V CB -0.798 30.892 31.823 -0.220 0.000 0.646 203 V HN 0.352 nan 8.190 nan 0.000 0.447 204 A N -0.485 122.294 122.820 -0.068 0.000 1.933 204 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 204 A C 2.180 179.742 177.584 -0.038 0.000 1.175 204 A CA 2.110 54.120 52.037 -0.045 0.000 0.628 204 A CB -0.514 18.465 19.000 -0.035 0.000 0.814 204 A HN 0.558 nan 8.150 nan 0.000 0.444 205 Q N 0.271 120.056 119.800 -0.026 0.000 2.119 205 Q HA -0.126 4.214 4.340 -0.001 0.000 0.201 205 Q C 1.986 177.967 176.000 -0.031 0.000 0.972 205 Q CA 2.599 58.392 55.803 -0.017 0.000 0.847 205 Q CB -0.778 27.962 28.738 0.004 0.000 0.903 205 Q HN 0.684 nan 8.270 nan 0.000 0.433 206 T N -3.174 111.360 114.554 -0.033 0.000 3.088 206 T HA 0.098 4.448 4.350 -0.001 0.000 0.259 206 T C 0.570 175.250 174.700 -0.032 0.000 1.122 206 T CA 0.442 62.524 62.100 -0.029 0.000 1.095 206 T CB -0.228 68.624 68.868 -0.026 0.000 0.930 206 T HN 0.080 nan 8.240 nan 0.000 0.508 207 T N 2.751 117.282 114.554 -0.038 0.000 2.913 207 T HA 0.626 4.975 4.350 -0.001 0.000 0.287 207 T C 0.609 175.283 174.700 -0.042 0.000 1.008 207 T CA 0.182 62.260 62.100 -0.037 0.000 1.067 207 T CB 0.861 69.706 68.868 -0.037 0.000 0.996 207 T HN 0.899 nan 8.240 nan 0.000 0.513 208 A N 0.000 122.797 122.820 -0.038 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 208 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 208 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486