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 1qg2_1_A DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLED 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 0.000 175.913 176.000 -0.145 0.000 1.003 8 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 8 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 9 V N 0.515 120.330 119.914 -0.164 0.000 2.055 9 V HA 0.196 4.315 4.120 -0.002 0.000 0.248 9 V C -0.204 175.631 176.094 -0.431 0.000 1.476 9 V CA -0.154 61.981 62.300 -0.276 0.000 1.417 9 V CB -0.855 30.877 31.823 -0.153 0.000 1.465 9 V HN 0.513 nan 8.190 nan 0.000 0.502 10 Q N 1.909 121.398 119.800 -0.518 0.000 2.297 10 Q HA 0.830 5.169 4.340 -0.002 0.000 0.268 10 Q C -1.441 174.098 176.000 -0.769 0.000 1.045 10 Q CA -0.613 54.910 55.803 -0.467 0.000 0.861 10 Q CB 2.584 31.209 28.738 -0.188 0.000 1.344 10 Q HN 0.544 nan 8.270 nan 0.000 0.452 11 F N 0.338 120.259 119.950 -0.048 0.000 2.573 11 F HA 0.316 4.841 4.527 -0.002 0.000 0.316 11 F C -0.249 175.627 175.800 0.127 0.000 1.148 11 F CA -0.962 57.045 58.000 0.012 0.000 0.940 11 F CB 1.768 40.749 39.000 -0.032 0.000 1.214 11 F HN 0.316 nan 8.300 nan 0.000 0.448 12 K N 4.126 124.674 120.400 0.247 0.000 2.383 12 K HA 0.471 4.790 4.320 -0.002 0.000 0.286 12 K C -1.309 175.395 176.600 0.173 0.000 1.051 12 K CA -0.216 56.163 56.287 0.153 0.000 0.974 12 K CB 0.565 33.010 32.500 -0.092 0.000 0.968 12 K HN 0.811 nan 8.250 nan 0.000 0.475 13 L N 5.574 126.941 121.223 0.241 0.000 2.333 13 L HA 0.385 4.724 4.340 -0.002 0.000 0.280 13 L C -1.249 175.699 176.870 0.131 0.000 1.004 13 L CA -0.864 54.114 54.840 0.230 0.000 0.820 13 L CB 1.714 43.972 42.059 0.332 0.000 1.247 13 L HN 0.414 nan 8.230 nan 0.000 0.416 14 V N 6.548 126.505 119.914 0.071 0.000 2.370 14 V HA 0.337 4.456 4.120 -0.002 0.000 0.279 14 V C -0.080 176.126 176.094 0.187 0.000 1.029 14 V CA -0.420 61.929 62.300 0.081 0.000 0.870 14 V CB 1.683 33.530 31.823 0.040 0.000 0.984 14 V HN 0.580 nan 8.190 nan 0.000 0.451 15 L N 7.816 129.184 121.223 0.241 0.000 2.262 15 L HA 0.691 5.030 4.340 -0.002 0.000 0.288 15 L C -0.489 176.450 176.870 0.115 0.000 1.035 15 L CA -0.248 54.691 54.840 0.166 0.000 0.820 15 L CB 1.423 43.595 42.059 0.188 0.000 1.204 15 L HN 0.620 nan 8.230 nan 0.000 0.424 16 V N 1.267 121.163 119.914 -0.030 0.000 3.160 16 V HA 1.099 5.217 4.120 -0.002 0.000 0.310 16 V C -0.223 175.543 176.094 -0.547 0.000 1.181 16 V CA -0.056 62.064 62.300 -0.301 0.000 1.047 16 V CB 1.579 33.299 31.823 -0.171 0.000 1.068 16 V HN 0.890 nan 8.190 nan 0.000 0.441 17 G N 0.270 108.314 108.800 -1.260 0.000 2.359 17 G HA2 0.286 4.245 3.960 -0.002 0.000 0.314 17 G HA3 0.286 4.245 3.960 -0.002 0.000 0.314 17 G C -1.682 172.760 174.900 -0.765 0.000 1.364 17 G CA -0.478 43.931 45.100 -1.151 0.000 0.978 17 G HN 0.976 nan 8.290 nan 0.000 0.615 18 D N 0.033 120.401 120.400 -0.053 0.000 2.419 18 D HA 0.442 5.081 4.640 -0.002 0.000 0.236 18 D C 1.376 177.696 176.300 0.033 0.000 1.165 18 D CA 1.206 55.322 54.000 0.194 0.000 0.882 18 D CB 0.476 41.419 40.800 0.238 0.000 1.201 18 D HN 0.832 nan 8.370 nan 0.000 0.443 19 G N -0.711 108.130 108.800 0.068 0.000 2.559 19 G HA2 0.355 4.314 3.960 -0.002 0.000 0.235 19 G HA3 0.355 4.314 3.960 -0.002 0.000 0.235 19 G C 1.074 175.990 174.900 0.026 0.000 1.266 19 G CA -0.006 45.107 45.100 0.022 0.000 0.847 19 G HN 0.819 nan 8.290 nan 0.000 0.583 20 G N 0.228 109.041 108.800 0.022 0.000 2.168 20 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.263 20 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.263 20 G C 1.216 176.135 174.900 0.033 0.000 0.977 20 G CA 1.485 46.602 45.100 0.029 0.000 0.659 20 G HN 1.798 nan 8.290 nan 0.000 0.533 21 T N -2.749 111.819 114.554 0.023 0.000 3.065 21 T HA 0.448 4.797 4.350 -0.002 0.000 0.252 21 T C 2.068 176.766 174.700 -0.002 0.000 1.099 21 T CA 1.450 63.560 62.100 0.015 0.000 1.063 21 T CB 0.494 69.370 68.868 0.013 0.000 0.948 21 T HN 2.158 nan 8.240 nan 0.000 0.506 22 G N 1.393 110.205 108.800 0.019 0.000 2.141 22 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.164 22 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.164 22 G C 0.632 175.585 174.900 0.088 0.000 1.009 22 G CA 0.144 45.276 45.100 0.052 0.000 0.677 22 G HN 0.489 nan 8.290 nan 0.000 0.508 23 K N -0.346 120.089 120.400 0.058 0.000 2.001 23 K HA -0.045 4.274 4.320 -0.002 0.000 0.208 23 K C 2.570 179.265 176.600 0.159 0.000 1.048 23 K CA 1.850 58.194 56.287 0.095 0.000 0.932 23 K CB -0.296 32.223 32.500 0.032 0.000 0.715 23 K HN 0.296 nan 8.250 nan 0.000 0.437 24 T N 0.904 115.525 114.554 0.112 0.000 2.708 24 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 24 T C 1.976 176.747 174.700 0.118 0.000 1.037 24 T CA 1.812 63.974 62.100 0.103 0.000 1.146 24 T CB -0.407 68.521 68.868 0.100 0.000 0.865 24 T HN 0.272 nan 8.240 nan 0.000 0.435 25 T N 1.814 116.447 114.554 0.133 0.000 2.720 25 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 25 T C 1.545 176.369 174.700 0.206 0.000 1.037 25 T CA 1.264 63.449 62.100 0.140 0.000 1.144 25 T CB -0.511 68.435 68.868 0.130 0.000 0.864 25 T HN 0.396 nan 8.240 nan 0.000 0.444 26 F N 2.432 122.445 119.950 0.106 0.000 2.084 26 F HA -0.127 4.399 4.527 -0.002 0.000 0.296 26 F C 2.267 178.230 175.800 0.271 0.000 1.111 26 F CA 0.961 59.081 58.000 0.201 0.000 1.224 26 F CB -0.600 38.493 39.000 0.155 0.000 0.991 26 F HN -0.004 nan 8.300 nan 0.000 0.471 27 V N -0.196 119.817 119.914 0.164 0.000 2.392 27 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 27 V C 2.177 178.244 176.094 -0.046 0.000 1.059 27 V CA 2.143 64.423 62.300 -0.034 0.000 1.051 27 V CB -1.268 30.369 31.823 -0.310 0.000 0.658 27 V HN 0.293 nan 8.190 nan 0.000 0.455 28 K N -0.035 120.368 120.400 0.005 0.000 2.360 28 K HA -0.093 4.226 4.320 -0.002 0.000 0.201 28 K C 2.283 178.875 176.600 -0.014 0.000 1.046 28 K CA 0.610 56.933 56.287 0.061 0.000 0.945 28 K CB -0.180 32.376 32.500 0.093 0.000 0.750 28 K HN 0.359 nan 8.250 nan 0.000 0.464 29 R N 0.473 120.898 120.500 -0.125 0.000 2.127 29 R HA -0.115 4.224 4.340 -0.002 0.000 0.238 29 R C 1.038 177.128 176.300 -0.351 0.000 1.134 29 R CA 1.026 56.926 56.100 -0.333 0.000 0.975 29 R CB -1.070 28.808 30.300 -0.704 0.000 0.865 29 R HN 0.301 nan 8.270 nan 0.000 0.447 30 H N 1.692 120.549 119.070 -0.356 0.000 3.004 30 H HA 0.083 4.638 4.556 -0.002 0.000 0.267 30 H C 1.219 176.463 175.328 -0.139 0.000 1.165 30 H CA -0.017 55.858 56.048 -0.289 0.000 1.450 30 H CB 0.313 29.950 29.762 -0.208 0.000 1.488 30 H HN 0.019 nan 8.280 nan 0.000 0.478 31 L N 3.134 124.282 121.223 -0.126 0.000 2.046 31 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 31 L C 2.309 179.226 176.870 0.078 0.000 1.077 31 L CA 1.493 56.309 54.840 -0.040 0.000 0.747 31 L CB -0.443 41.544 42.059 -0.120 0.000 0.896 31 L HN 0.499 nan 8.230 nan 0.000 0.432 32 T N -0.366 114.241 114.554 0.089 0.000 2.821 32 T HA -0.110 4.239 4.350 -0.002 0.000 0.267 32 T C 1.874 176.719 174.700 0.241 0.000 1.046 32 T CA 1.243 63.460 62.100 0.194 0.000 1.139 32 T CB -0.546 68.410 68.868 0.147 0.000 0.871 32 T HN 0.563 nan 8.240 nan 0.000 0.454 33 G N 1.339 110.342 108.800 0.339 0.000 2.440 33 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 33 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 33 G C 1.489 176.469 174.900 0.134 0.000 1.154 33 G CA 1.321 46.503 45.100 0.136 0.000 0.767 33 G HN 0.511 nan 8.290 nan 0.000 0.552 34 E N 0.103 120.430 120.200 0.212 0.000 2.047 34 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 34 E C 2.044 178.689 176.600 0.075 0.000 0.987 34 E CA 0.766 57.241 56.400 0.125 0.000 0.799 34 E CB -0.656 29.148 29.700 0.173 0.000 0.752 34 E HN 0.267 nan 8.360 nan 0.000 0.449 35 F N 1.523 121.454 119.950 -0.032 0.000 2.161 35 F HA -0.067 4.459 4.527 -0.002 0.000 0.300 35 F C 1.543 177.305 175.800 -0.064 0.000 1.089 35 F CA 1.468 59.441 58.000 -0.045 0.000 1.282 35 F CB 0.044 39.025 39.000 -0.031 0.000 1.010 35 F HN 0.055 nan 8.300 nan 0.000 0.485 36 E N 1.195 121.326 120.200 -0.116 0.000 2.463 36 E HA -0.002 4.347 4.350 -0.002 0.000 0.193 36 E C 0.473 176.944 176.600 -0.215 0.000 1.041 36 E CA -0.046 56.205 56.400 -0.248 0.000 0.879 36 E CB -0.360 29.257 29.700 -0.138 0.000 0.997 36 E HN 0.548 nan 8.360 nan 0.000 0.478 37 K N 0.498 120.744 120.400 -0.257 0.000 2.344 37 K HA 0.170 4.489 4.320 -0.002 0.000 0.260 37 K C -0.118 176.352 176.600 -0.216 0.000 0.988 37 K CA -0.041 56.044 56.287 -0.337 0.000 0.909 37 K CB 0.548 32.648 32.500 -0.666 0.000 0.968 37 K HN -0.371 nan 8.250 nan 0.000 0.505 38 K N 1.867 122.158 120.400 -0.182 0.000 2.507 38 K HA 0.151 4.470 4.320 -0.002 0.000 0.252 38 K C -1.712 174.834 176.600 -0.090 0.000 0.943 38 K CA -0.856 55.356 56.287 -0.124 0.000 0.808 38 K CB 0.926 33.343 32.500 -0.139 0.000 1.142 38 K HN 0.571 nan 8.250 nan 0.000 0.426 39 Y N 1.072 121.281 120.300 -0.151 0.000 2.304 39 Y HA 0.482 5.031 4.550 -0.002 0.000 0.328 39 Y C -0.270 175.554 175.900 -0.127 0.000 1.123 39 Y CA -0.575 57.450 58.100 -0.125 0.000 1.218 39 Y CB 1.063 39.473 38.460 -0.084 0.000 1.207 39 Y HN 0.359 nan 8.280 nan 0.000 0.495 40 V N 8.154 127.641 119.914 -0.711 0.000 2.327 40 V HA 0.319 4.438 4.120 -0.002 0.000 0.272 40 V C 0.754 176.407 176.094 -0.736 0.000 1.019 40 V CA 0.058 62.022 62.300 -0.561 0.000 0.814 40 V CB 0.167 31.737 31.823 -0.422 0.000 1.040 40 V HN 1.075 nan 8.190 nan 0.000 0.440 41 A N 3.449 125.832 122.820 -0.728 0.000 1.933 41 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 41 A C 2.422 179.891 177.584 -0.191 0.000 1.175 41 A CA 2.511 54.285 52.037 -0.439 0.000 0.628 41 A CB -0.528 18.452 19.000 -0.033 0.000 0.814 41 A HN 0.908 nan 8.150 nan 0.000 0.444 42 T N -2.678 111.794 114.554 -0.136 0.000 2.737 42 T HA -0.121 4.228 4.350 -0.002 0.000 0.269 42 T C 1.576 176.253 174.700 -0.038 0.000 1.040 42 T CA 2.582 64.647 62.100 -0.058 0.000 1.142 42 T CB -0.862 67.988 68.868 -0.029 0.000 0.861 42 T HN 0.977 nan 8.240 nan 0.000 0.456 43 L N -0.130 121.052 121.223 -0.068 0.000 2.616 43 L HA 0.780 5.119 4.340 -0.002 0.000 0.229 43 L C 1.937 178.828 176.870 0.034 0.000 1.110 43 L CA 0.503 55.358 54.840 0.025 0.000 0.884 43 L CB -1.505 40.613 42.059 0.098 0.000 1.115 43 L HN 1.059 nan 8.230 nan 0.000 0.481 44 G N 0.115 108.871 108.800 -0.073 0.000 2.353 44 G HA2 0.087 4.046 3.960 -0.002 0.000 0.294 44 G HA3 0.087 4.046 3.960 -0.002 0.000 0.294 44 G C -0.230 174.696 174.900 0.045 0.000 1.077 44 G CA 0.420 45.513 45.100 -0.012 0.000 1.098 44 G HN 1.469 nan 8.290 nan 0.000 0.511 45 V N -0.896 118.949 119.914 -0.115 0.000 3.087 45 V HA 0.627 4.746 4.120 -0.002 0.000 0.306 45 V C -0.265 175.759 176.094 -0.116 0.000 1.187 45 V CA -1.218 61.060 62.300 -0.037 0.000 0.999 45 V CB 2.285 34.014 31.823 -0.156 0.000 1.049 45 V HN 0.401 nan 8.190 nan 0.000 0.431 46 E N 1.470 121.697 120.200 0.045 0.000 2.165 46 E HA 0.550 4.899 4.350 -0.002 0.000 0.266 46 E C -1.405 175.202 176.600 0.011 0.000 0.889 46 E CA -0.620 55.816 56.400 0.060 0.000 0.756 46 E CB 2.511 32.334 29.700 0.204 0.000 1.131 46 E HN 0.447 nan 8.360 nan 0.000 0.411 47 V N 4.464 124.261 119.914 -0.195 0.000 2.348 47 V HA 0.122 4.241 4.120 -0.002 0.000 0.270 47 V C -0.064 176.013 176.094 -0.027 0.000 1.037 47 V CA -0.514 61.656 62.300 -0.217 0.000 0.872 47 V CB 0.236 31.772 31.823 -0.479 0.000 1.002 47 V HN 0.638 nan 8.190 nan 0.000 0.464 48 H N 6.758 125.810 119.070 -0.030 0.000 2.552 48 H HA 0.278 4.833 4.556 -0.002 0.000 0.311 48 H C -2.350 172.969 175.328 -0.014 0.000 1.071 48 H CA -1.985 54.055 56.048 -0.013 0.000 1.307 48 H CB 2.077 31.849 29.762 0.016 0.000 1.416 48 H HN 0.412 nan 8.280 nan 0.000 0.464 49 P HA 0.114 nan 4.420 nan 0.000 0.274 49 P C -0.340 176.901 177.300 -0.098 0.000 1.470 49 P CA -0.232 62.876 63.100 0.014 0.000 1.001 49 P CB 0.052 31.747 31.700 -0.009 0.000 1.332 50 L N 3.971 125.117 121.223 -0.128 0.000 2.268 50 L HA 0.351 4.690 4.340 -0.002 0.000 0.289 50 L C 0.423 177.170 176.870 -0.204 0.000 1.064 50 L CA -1.022 53.475 54.840 -0.571 0.000 0.824 50 L CB 0.953 42.587 42.059 -0.708 0.000 1.202 50 L HN 0.015 nan 8.230 nan 0.000 0.433 51 V N 3.760 123.555 119.914 -0.197 0.000 2.546 51 V HA 0.368 4.487 4.120 -0.002 0.000 0.284 51 V C -0.129 175.786 176.094 -0.299 0.000 1.050 51 V CA 0.052 62.283 62.300 -0.115 0.000 0.981 51 V CB 1.212 32.986 31.823 -0.080 0.000 0.990 51 V HN 0.377 nan 8.190 nan 0.000 0.474 52 F N 2.057 121.849 119.950 -0.262 0.000 2.576 52 F HA 0.559 5.085 4.527 -0.002 0.000 0.313 52 F C -0.085 175.418 175.800 -0.495 0.000 1.078 52 F CA -0.677 57.088 58.000 -0.391 0.000 0.921 52 F CB 1.913 40.616 39.000 -0.496 0.000 1.232 52 F HN 0.472 nan 8.300 nan 0.000 0.459 53 H N -0.201 118.949 119.070 0.134 0.000 2.587 53 H HA 0.445 5.000 4.556 -0.002 0.000 0.325 53 H C -0.127 175.386 175.328 0.309 0.000 1.012 53 H CA -0.678 55.478 56.048 0.180 0.000 1.213 53 H CB 1.390 31.210 29.762 0.096 0.000 1.431 53 H HN 0.603 nan 8.280 nan 0.000 0.492 54 T N -0.704 114.082 114.554 0.387 0.000 2.944 54 T HA 0.090 4.439 4.350 -0.002 0.000 0.284 54 T C 1.277 176.112 174.700 0.225 0.000 1.010 54 T CA -0.803 61.509 62.100 0.353 0.000 1.025 54 T CB 0.908 69.938 68.868 0.270 0.000 1.079 54 T HN 0.817 nan 8.240 nan 0.000 0.516 55 N N 0.355 119.154 118.700 0.166 0.000 2.513 55 N HA -0.120 4.619 4.740 -0.002 0.000 0.187 55 N C 1.261 176.827 175.510 0.094 0.000 1.056 55 N CA 0.393 53.510 53.050 0.112 0.000 0.907 55 N CB -0.180 38.354 38.487 0.078 0.000 0.954 55 N HN 0.515 nan 8.380 nan 0.000 0.445 56 R N 0.054 120.616 120.500 0.104 0.000 2.613 56 R HA 0.286 4.625 4.340 -0.002 0.000 0.361 56 R C 0.237 176.596 176.300 0.098 0.000 1.072 56 R CA 0.179 56.329 56.100 0.083 0.000 1.089 56 R CB 0.989 31.326 30.300 0.062 0.000 1.343 56 R HN 0.330 nan 8.270 nan 0.000 0.571 57 G N 1.954 110.832 108.800 0.130 0.000 2.483 57 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.521 57 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.521 57 G C -3.083 171.920 174.900 0.172 0.000 1.278 57 G CA -1.206 43.980 45.100 0.144 0.000 0.965 57 G HN -0.042 nan 8.290 nan 0.000 0.504 58 P HA 0.650 nan 4.420 nan 0.000 0.282 58 P C -0.460 176.857 177.300 0.028 0.000 1.249 58 P CA -0.428 62.704 63.100 0.053 0.000 0.806 58 P CB 1.504 33.242 31.700 0.065 0.000 0.984 59 I N 0.753 121.326 120.570 0.005 0.000 2.533 59 I HA 0.424 4.593 4.170 -0.002 0.000 0.290 59 I C -0.940 175.156 176.117 -0.036 0.000 1.056 59 I CA -1.035 60.270 61.300 0.008 0.000 1.057 59 I CB 1.953 39.989 38.000 0.059 0.000 1.240 59 I HN 0.143 nan 8.210 nan 0.000 0.423 60 K N 7.348 127.693 120.400 -0.091 0.000 2.339 60 K HA 0.419 4.738 4.320 -0.002 0.000 0.264 60 K C -1.923 174.668 176.600 -0.015 0.000 0.986 60 K CA -0.499 55.771 56.287 -0.028 0.000 0.866 60 K CB 0.909 33.390 32.500 -0.032 0.000 1.103 60 K HN 0.489 nan 8.250 nan 0.000 0.441 61 F N 3.031 123.124 119.950 0.239 0.000 2.391 61 F HA 0.265 4.791 4.527 -0.002 0.000 0.359 61 F C 0.322 176.253 175.800 0.219 0.000 1.122 61 F CA -0.628 57.549 58.000 0.295 0.000 1.120 61 F CB 0.964 40.192 39.000 0.380 0.000 1.142 61 F HN 0.475 nan 8.300 nan 0.000 0.483 62 N N 2.841 121.774 118.700 0.389 0.000 2.448 62 N HA 0.246 4.985 4.740 -0.002 0.000 0.250 62 N C -1.046 174.748 175.510 0.473 0.000 1.136 62 N CA -0.336 52.920 53.050 0.343 0.000 0.953 62 N CB 0.713 39.386 38.487 0.311 0.000 1.251 62 N HN 0.224 nan 8.380 nan 0.000 0.502 63 V N 2.458 122.611 119.914 0.398 0.000 2.432 63 V HA 0.125 4.244 4.120 -0.002 0.000 0.271 63 V C -0.226 176.107 176.094 0.398 0.000 1.046 63 V CA -0.564 61.978 62.300 0.403 0.000 0.945 63 V CB 0.112 32.117 31.823 0.304 0.000 0.992 63 V HN 0.606 nan 8.190 nan 0.000 0.471 64 W N 3.423 124.767 121.300 0.072 0.000 2.357 64 W HA 0.440 5.099 4.660 -0.001 0.000 0.317 64 W C 0.130 176.742 176.519 0.156 0.000 1.101 64 W CA -0.638 56.714 57.345 0.012 0.000 1.380 64 W CB 0.596 29.869 29.460 -0.311 0.000 1.266 64 W HN 0.538 nan 8.180 nan 0.000 0.419 65 D N 2.105 122.698 120.400 0.321 0.000 2.168 65 D HA 0.275 4.914 4.640 -0.002 0.000 0.246 65 D C 0.508 177.002 176.300 0.323 0.000 1.050 65 D CA -0.215 53.959 54.000 0.290 0.000 0.857 65 D CB 1.262 42.154 40.800 0.153 0.000 1.169 65 D HN 0.240 nan 8.370 nan 0.000 0.453 66 T N 0.250 114.958 114.554 0.258 0.000 2.726 66 T HA 0.449 4.798 4.350 -0.002 0.000 0.294 66 T C 0.736 175.532 174.700 0.159 0.000 1.013 66 T CA -0.365 61.831 62.100 0.160 0.000 0.996 66 T CB 1.205 70.053 68.868 -0.034 0.000 1.016 66 T HN 0.327 nan 8.240 nan 0.000 0.529 67 A N -0.532 122.375 122.820 0.145 0.000 2.708 67 A HA 0.659 4.978 4.320 -0.002 0.000 0.293 67 A C 1.622 179.299 177.584 0.155 0.000 1.303 67 A CA 0.100 52.237 52.037 0.166 0.000 0.949 67 A CB -1.207 17.921 19.000 0.214 0.000 1.121 67 A HN 2.097 nan 8.150 nan 0.000 0.542 68 G N 0.059 108.944 108.800 0.141 0.000 2.195 68 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.246 68 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.246 68 G C 1.109 176.187 174.900 0.296 0.000 0.984 68 G CA 0.469 45.681 45.100 0.188 0.000 0.633 68 G HN 0.841 nan 8.290 nan 0.000 0.525 69 Q N 1.050 121.004 119.800 0.257 0.000 2.443 69 Q HA -0.141 4.198 4.340 -0.002 0.000 0.213 69 Q C 1.876 178.077 176.000 0.335 0.000 0.982 69 Q CA 1.771 57.787 55.803 0.356 0.000 0.894 69 Q CB -0.457 28.366 28.738 0.142 0.000 0.947 69 Q HN 0.788 nan 8.270 nan 0.000 0.480 70 E N 2.067 122.385 120.200 0.196 0.000 2.338 70 E HA -0.156 4.193 4.350 -0.002 0.000 0.197 70 E C 1.211 177.915 176.600 0.174 0.000 1.007 70 E CA 0.750 57.290 56.400 0.233 0.000 0.849 70 E CB -0.140 29.651 29.700 0.151 0.000 0.774 70 E HN 0.472 nan 8.360 nan 0.000 0.506 71 K N -0.017 120.391 120.400 0.013 0.000 2.288 71 K HA 0.003 4.322 4.320 -0.002 0.000 0.201 71 K C 1.389 177.750 176.600 -0.399 0.000 1.048 71 K CA 0.794 56.923 56.287 -0.263 0.000 0.956 71 K CB -0.122 32.056 32.500 -0.537 0.000 0.746 71 K HN 0.189 nan 8.250 nan 0.000 0.461 72 F N 0.445 120.435 119.950 0.065 0.000 2.695 72 F HA 0.240 4.766 4.527 -0.002 0.000 0.303 72 F C 1.222 177.047 175.800 0.041 0.000 1.091 72 F CA -0.039 57.989 58.000 0.046 0.000 1.300 72 F CB 0.984 40.008 39.000 0.041 0.000 1.071 72 F HN 0.078 nan 8.300 nan 0.000 0.578 73 G N -0.680 108.226 108.800 0.177 0.000 2.352 73 G HA2 0.353 4.312 3.960 -0.002 0.000 0.283 73 G HA3 0.353 4.312 3.960 -0.002 0.000 0.283 73 G C -0.568 174.407 174.900 0.126 0.000 1.308 73 G CA -0.527 44.641 45.100 0.114 0.000 0.892 73 G HN 0.272 nan 8.290 nan 0.000 0.504 74 G N -1.194 107.647 108.800 0.068 0.000 2.580 74 G HA2 0.611 4.570 3.960 -0.002 0.000 0.278 74 G HA3 0.611 4.570 3.960 -0.002 0.000 0.278 74 G C -0.041 174.961 174.900 0.171 0.000 1.212 74 G CA -0.704 44.442 45.100 0.076 0.000 0.939 74 G HN 0.709 nan 8.290 nan 0.000 0.513 75 L N 0.088 121.460 121.223 0.248 0.000 2.343 75 L HA 0.339 4.678 4.340 -0.002 0.000 0.275 75 L C 0.592 177.526 176.870 0.107 0.000 1.056 75 L CA -0.622 54.263 54.840 0.075 0.000 0.804 75 L CB 1.427 43.351 42.059 -0.225 0.000 1.203 75 L HN 0.551 nan 8.230 nan 0.000 0.440 76 E N 0.756 120.991 120.200 0.059 0.000 2.408 76 E HA -0.050 4.299 4.350 -0.002 0.000 0.259 76 E C -0.072 176.618 176.600 0.150 0.000 1.110 76 E CA -0.499 55.967 56.400 0.109 0.000 0.929 76 E CB 0.728 30.485 29.700 0.095 0.000 0.971 76 E HN 0.506 nan 8.360 nan 0.000 0.438 77 D N 1.605 122.115 120.400 0.184 0.000 2.182 77 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 77 D C 1.822 178.215 176.300 0.155 0.000 0.986 77 D CA 1.252 55.377 54.000 0.208 0.000 0.847 77 D CB -0.546 40.339 40.800 0.143 0.000 0.942 77 D HN 0.685 nan 8.370 nan 0.000 0.467 78 G N -0.038 108.840 108.800 0.130 0.000 2.553 78 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.218 78 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.218 78 G C 1.611 176.584 174.900 0.121 0.000 1.195 78 G CA 1.060 46.240 45.100 0.133 0.000 0.779 78 G HN 0.327 nan 8.290 nan 0.000 0.577 79 Y N 0.401 120.683 120.300 -0.030 0.000 2.145 79 Y HA -0.141 4.407 4.550 -0.002 0.000 0.286 79 Y C 2.672 178.373 175.900 -0.331 0.000 1.145 79 Y CA 1.846 59.872 58.100 -0.123 0.000 1.148 79 Y CB -0.166 38.135 38.460 -0.264 0.000 0.981 79 Y HN 0.294 nan 8.280 nan 0.000 0.507 80 Y N 0.018 120.360 120.300 0.070 0.000 2.365 80 Y HA 0.035 4.584 4.550 -0.002 0.000 0.293 80 Y C 1.007 176.809 175.900 -0.164 0.000 1.119 80 Y CA -0.023 58.044 58.100 -0.054 0.000 1.203 80 Y CB -0.989 37.507 38.460 0.060 0.000 1.026 80 Y HN -0.027 nan 8.280 nan 0.000 0.549 81 I N -0.056 120.527 120.570 0.022 0.000 3.003 81 I HA -0.119 4.050 4.170 -0.002 0.000 0.294 81 I C 1.042 177.086 176.117 -0.122 0.000 1.237 81 I CA -0.090 61.198 61.300 -0.021 0.000 1.417 81 I CB 0.054 38.051 38.000 -0.004 0.000 1.340 81 I HN 0.334 nan 8.210 nan 0.000 0.594 82 Q N 0.766 120.525 119.800 -0.069 0.000 2.284 82 Q HA -0.273 4.066 4.340 -0.002 0.000 0.205 82 Q C 0.491 176.426 176.000 -0.108 0.000 0.682 82 Q CA 0.949 56.707 55.803 -0.076 0.000 1.401 82 Q CB -1.669 27.024 28.738 -0.074 0.000 1.643 82 Q HN 1.009 nan 8.270 nan 0.000 0.717 83 A N 0.728 123.466 122.820 -0.137 0.000 2.511 83 A HA 0.134 4.453 4.320 -0.002 0.000 0.242 83 A C 0.806 178.391 177.584 0.001 0.000 1.069 83 A CA 0.485 52.454 52.037 -0.114 0.000 0.763 83 A CB 0.343 19.299 19.000 -0.073 0.000 1.001 83 A HN 0.364 nan 8.150 nan 0.000 0.498 84 Q N -0.206 119.635 119.800 0.067 0.000 2.282 84 Q HA 0.273 4.612 4.340 -0.002 0.000 0.206 84 Q C -0.150 175.911 176.000 0.102 0.000 0.878 84 Q CA 0.556 56.431 55.803 0.119 0.000 0.944 84 Q CB 0.311 29.205 28.738 0.259 0.000 1.100 84 Q HN 0.996 nan 8.270 nan 0.000 0.509 85 C N -4.029 115.336 119.300 0.109 0.000 3.176 85 C HA 0.912 5.370 4.460 -0.002 0.000 0.343 85 C C -1.522 173.536 174.990 0.113 0.000 1.332 85 C CA -1.039 58.048 59.018 0.116 0.000 1.200 85 C CB 0.821 28.647 27.740 0.143 0.000 1.440 85 C HN 0.136 nan 8.230 nan 0.000 0.458 86 A N 0.378 123.261 122.820 0.106 0.000 2.608 86 A HA 0.875 5.194 4.320 -0.002 0.000 0.292 86 A C -1.678 175.935 177.584 0.048 0.000 1.066 86 A CA -0.534 51.560 52.037 0.095 0.000 0.676 86 A CB 0.929 20.006 19.000 0.129 0.000 1.277 86 A HN 1.301 nan 8.150 nan 0.000 0.413 87 I N 1.610 122.192 120.570 0.020 0.000 2.418 87 I HA 0.410 4.579 4.170 -0.002 0.000 0.287 87 I C -0.866 175.242 176.117 -0.015 0.000 1.008 87 I CA -0.329 60.942 61.300 -0.049 0.000 1.104 87 I CB 1.722 39.625 38.000 -0.162 0.000 1.264 87 I HN 0.482 nan 8.210 nan 0.000 0.438 88 I N 6.429 127.004 120.570 0.008 0.000 2.336 88 I HA 0.439 4.607 4.170 -0.002 0.000 0.292 88 I C -0.230 175.883 176.117 -0.007 0.000 0.991 88 I CA -0.307 61.009 61.300 0.027 0.000 1.227 88 I CB 1.597 39.683 38.000 0.144 0.000 1.366 88 I HN 0.540 nan 8.210 nan 0.000 0.466 89 M N 7.553 127.115 119.600 -0.065 0.000 2.528 89 M HA 0.622 5.101 4.480 -0.002 0.000 0.321 89 M C -1.265 175.079 176.300 0.074 0.000 1.153 89 M CA -0.492 54.749 55.300 -0.097 0.000 0.951 89 M CB 1.831 34.317 32.600 -0.189 0.000 1.705 89 M HN 0.536 nan 8.290 nan 0.000 0.451 90 F N 0.030 119.971 119.950 -0.016 0.000 2.692 90 F HA 0.749 5.275 4.527 -0.001 0.000 0.320 90 F C -1.533 174.285 175.800 0.030 0.000 1.123 90 F CA -1.171 56.853 58.000 0.041 0.000 0.961 90 F CB 0.945 40.024 39.000 0.131 0.000 1.383 90 F HN 0.408 nan 8.300 nan 0.000 0.483 91 D N 0.712 121.254 120.400 0.237 0.000 2.344 91 D HA 0.273 4.912 4.640 -0.002 0.000 0.239 91 D C 0.271 176.699 176.300 0.214 0.000 1.064 91 D CA -0.433 53.625 54.000 0.097 0.000 0.829 91 D CB 2.240 43.099 40.800 0.098 0.000 1.129 91 D HN 0.472 nan 8.370 nan 0.000 0.506 92 V N 3.368 123.319 119.914 0.063 0.000 3.078 92 V HA -0.124 3.995 4.120 -0.002 0.000 0.265 92 V C 2.038 178.188 176.094 0.093 0.000 1.122 92 V CA 2.343 64.710 62.300 0.111 0.000 1.141 92 V CB -0.431 31.375 31.823 -0.028 0.000 0.735 92 V HN 0.810 nan 8.190 nan 0.000 0.498 93 T N -3.997 110.606 114.554 0.082 0.000 3.086 93 T HA 0.139 4.488 4.350 -0.002 0.000 0.250 93 T C 0.668 175.417 174.700 0.081 0.000 1.074 93 T CA 0.496 62.637 62.100 0.068 0.000 0.988 93 T CB 0.256 69.156 68.868 0.052 0.000 0.988 93 T HN 0.268 nan 8.240 nan 0.000 0.530 94 S N 0.050 115.822 115.700 0.120 0.000 2.779 94 S HA 0.438 4.907 4.470 -0.002 0.000 0.293 94 S C 0.873 175.555 174.600 0.137 0.000 1.150 94 S CA -0.913 57.354 58.200 0.111 0.000 1.057 94 S CB 1.024 64.284 63.200 0.101 0.000 1.021 94 S HN 0.350 nan 8.310 nan 0.000 0.485 95 R N 2.605 123.163 120.500 0.095 0.000 2.091 95 R HA -0.083 4.256 4.340 -0.002 0.000 0.238 95 R C 1.891 178.238 176.300 0.079 0.000 1.136 95 R CA 1.732 57.887 56.100 0.092 0.000 0.959 95 R CB -0.577 29.757 30.300 0.056 0.000 0.856 95 R HN 0.557 nan 8.270 nan 0.000 0.437 96 V N 1.091 121.036 119.914 0.053 0.000 2.332 96 V HA -0.289 3.829 4.120 -0.002 0.000 0.248 96 V C 2.635 178.748 176.094 0.031 0.000 1.055 96 V CA 2.375 64.689 62.300 0.023 0.000 1.038 96 V CB -0.842 30.994 31.823 0.022 0.000 0.651 96 V HN 0.621 nan 8.190 nan 0.000 0.450 97 T N -2.048 112.565 114.554 0.099 0.000 2.867 97 T HA -0.283 4.066 4.350 -0.002 0.000 0.268 97 T C 1.846 176.607 174.700 0.103 0.000 1.057 97 T CA 1.914 64.106 62.100 0.153 0.000 1.136 97 T CB -0.559 68.445 68.868 0.227 0.000 0.874 97 T HN 0.535 nan 8.240 nan 0.000 0.466 98 Y N 2.029 122.260 120.300 -0.114 0.000 2.220 98 Y HA 0.184 4.733 4.550 -0.002 0.000 0.291 98 Y C 2.484 178.193 175.900 -0.317 0.000 1.129 98 Y CA 1.258 59.051 58.100 -0.512 0.000 1.161 98 Y CB -0.364 37.631 38.460 -0.775 0.000 0.997 98 Y HN 0.120 nan 8.280 nan 0.000 0.522 99 K N 0.107 120.291 120.400 -0.360 0.000 2.211 99 K HA -0.185 4.134 4.320 -0.002 0.000 0.204 99 K C 1.176 177.564 176.600 -0.352 0.000 1.047 99 K CA 1.531 57.596 56.287 -0.370 0.000 0.935 99 K CB -0.133 32.275 32.500 -0.153 0.000 0.728 99 K HN 0.328 nan 8.250 nan 0.000 0.452 100 N N 0.095 118.650 118.700 -0.241 0.000 2.398 100 N HA -0.046 4.693 4.740 -0.002 0.000 0.188 100 N C 1.349 176.755 175.510 -0.173 0.000 1.122 100 N CA 0.213 53.152 53.050 -0.185 0.000 0.866 100 N CB 0.318 38.785 38.487 -0.033 0.000 0.970 100 N HN -0.038 nan 8.380 nan 0.000 0.462 101 V N 2.375 122.107 119.914 -0.304 0.000 2.252 101 V HA -0.200 3.919 4.120 -0.002 0.000 0.249 101 V C -0.556 175.196 176.094 -0.569 0.000 1.056 101 V CA 1.984 64.074 62.300 -0.349 0.000 1.022 101 V CB -1.373 30.119 31.823 -0.552 0.000 0.641 101 V HN 0.205 nan 8.190 nan 0.000 0.445 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 1.170 178.315 177.300 -0.259 0.000 1.150 102 P CA 1.860 64.551 63.100 -0.682 0.000 0.843 102 P CB -0.305 31.169 31.700 -0.376 0.000 0.787 103 N N -1.987 116.547 118.700 -0.277 0.000 2.188 103 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 103 N C 1.651 176.999 175.510 -0.269 0.000 1.018 103 N CA 0.844 53.722 53.050 -0.287 0.000 0.858 103 N CB -0.465 37.770 38.487 -0.420 0.000 0.989 103 N HN 0.256 nan 8.380 nan 0.000 0.426 104 W N 0.605 121.855 121.300 -0.083 0.000 2.409 104 W HA -0.045 4.615 4.660 -0.001 0.000 0.299 104 W C 2.520 179.037 176.519 -0.004 0.000 1.203 104 W CA 0.507 57.845 57.345 -0.012 0.000 1.298 104 W CB -0.441 29.029 29.460 0.015 0.000 1.127 104 W HN 0.227 nan 8.180 nan 0.000 0.528 105 H N 0.941 120.079 119.070 0.115 0.000 2.352 105 H HA -0.181 4.374 4.556 -0.002 0.000 0.299 105 H C 2.487 177.847 175.328 0.053 0.000 1.097 105 H CA 1.834 57.951 56.048 0.114 0.000 1.311 105 H CB -0.064 29.821 29.762 0.205 0.000 1.377 105 H HN -0.015 nan 8.280 nan 0.000 0.504 106 R N 0.854 121.381 120.500 0.045 0.000 2.073 106 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 106 R C 1.579 177.797 176.300 -0.137 0.000 1.134 106 R CA 1.805 57.878 56.100 -0.045 0.000 0.952 106 R CB -0.559 29.736 30.300 -0.008 0.000 0.850 106 R HN 0.381 nan 8.270 nan 0.000 0.433 107 D N 0.932 121.252 120.400 -0.135 0.000 2.149 107 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 107 D C 1.917 177.926 176.300 -0.485 0.000 0.990 107 D CA 1.131 55.017 54.000 -0.190 0.000 0.839 107 D CB -0.169 40.605 40.800 -0.044 0.000 0.948 107 D HN 0.221 nan 8.370 nan 0.000 0.460 108 L N 0.292 121.204 121.223 -0.518 0.000 2.023 108 L HA -0.099 4.240 4.340 -0.002 0.000 0.205 108 L C 2.155 178.767 176.870 -0.430 0.000 1.073 108 L CA 1.283 55.697 54.840 -0.710 0.000 0.745 108 L CB -0.464 41.421 42.059 -0.290 0.000 0.900 108 L HN -0.161 nan 8.230 nan 0.000 0.435 109 V N 0.302 120.004 119.914 -0.354 0.000 2.913 109 V HA -0.194 3.925 4.120 -0.002 0.000 0.260 109 V C 2.764 178.753 176.094 -0.175 0.000 1.098 109 V CA 1.567 63.712 62.300 -0.258 0.000 1.121 109 V CB -0.941 30.670 31.823 -0.353 0.000 0.714 109 V HN 0.485 nan 8.190 nan 0.000 0.487 110 R N -0.051 120.335 120.500 -0.189 0.000 2.083 110 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 110 R C 2.096 178.342 176.300 -0.090 0.000 1.137 110 R CA 1.880 57.909 56.100 -0.118 0.000 0.951 110 R CB -0.136 30.098 30.300 -0.110 0.000 0.851 110 R HN 0.456 nan 8.270 nan 0.000 0.434 111 V N -1.047 118.797 119.914 -0.117 0.000 2.535 111 V HA -0.056 4.063 4.120 -0.002 0.000 0.246 111 V C 0.826 176.894 176.094 -0.042 0.000 1.045 111 V CA 0.721 62.992 62.300 -0.048 0.000 1.058 111 V CB 0.415 32.239 31.823 0.002 0.000 0.689 111 V HN 0.313 nan 8.190 nan 0.000 0.461 112 C N 0.521 119.772 119.300 -0.081 0.000 2.653 112 C HA 0.321 4.780 4.460 -0.002 0.000 0.291 112 C C 1.634 176.590 174.990 -0.056 0.000 1.064 112 C CA -0.862 58.128 59.018 -0.047 0.000 1.469 112 C CB 0.182 27.906 27.740 -0.028 0.000 1.861 112 C HN 0.541 nan 8.230 nan 0.000 0.434 113 E N 1.681 121.857 120.200 -0.039 0.000 2.051 113 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 113 E C 0.540 177.134 176.600 -0.010 0.000 0.991 113 E CA 1.092 57.472 56.400 -0.033 0.000 0.799 113 E CB 0.236 29.925 29.700 -0.018 0.000 0.748 113 E HN 0.676 nan 8.360 nan 0.000 0.449 114 N N 0.638 119.340 118.700 0.004 0.000 2.818 114 N HA 0.231 4.970 4.740 -0.002 0.000 0.301 114 N C -0.856 174.673 175.510 0.031 0.000 1.821 114 N CA 0.012 53.075 53.050 0.022 0.000 0.930 114 N CB 1.019 39.517 38.487 0.017 0.000 1.263 114 N HN 0.073 nan 8.380 nan 0.000 0.487 115 I N 1.705 122.300 120.570 0.043 0.000 2.437 115 I HA 0.321 4.490 4.170 -0.002 0.000 0.298 115 I C -1.943 174.233 176.117 0.099 0.000 0.984 115 I CA -2.178 59.157 61.300 0.058 0.000 1.214 115 I CB 1.982 40.014 38.000 0.054 0.000 1.365 115 I HN -0.072 nan 8.210 nan 0.000 0.469 116 P HA 0.340 nan 4.420 nan 0.000 0.276 116 P C -0.990 176.459 177.300 0.247 0.000 1.243 116 P CA 0.174 63.384 63.100 0.183 0.000 0.768 116 P CB 0.616 32.352 31.700 0.061 0.000 0.856 117 I N 2.540 123.298 120.570 0.315 0.000 2.582 117 I HA 0.361 4.530 4.170 -0.002 0.000 0.292 117 I C -0.313 175.876 176.117 0.120 0.000 1.066 117 I CA -1.248 60.183 61.300 0.219 0.000 1.053 117 I CB 2.544 40.684 38.000 0.234 0.000 1.241 117 I HN 0.002 nan 8.210 nan 0.000 0.421 118 V N 5.705 125.633 119.914 0.023 0.000 2.581 118 V HA 0.454 4.573 4.120 -0.002 0.000 0.303 118 V C -0.451 175.588 176.094 -0.093 0.000 1.041 118 V CA -0.744 61.466 62.300 -0.149 0.000 0.907 118 V CB 2.091 33.818 31.823 -0.160 0.000 0.994 118 V HN 0.442 nan 8.190 nan 0.000 0.442 119 L N 4.505 125.665 121.223 -0.104 0.000 2.307 119 L HA 0.718 5.057 4.340 -0.002 0.000 0.284 119 L C -0.657 176.126 176.870 -0.145 0.000 1.023 119 L CA 0.317 55.189 54.840 0.052 0.000 0.810 119 L CB 1.219 43.453 42.059 0.292 0.000 1.231 119 L HN 0.807 nan 8.230 nan 0.000 0.423 120 C N 3.589 122.775 119.300 -0.190 0.000 2.396 120 C HA 0.750 5.209 4.460 -0.002 0.000 0.321 120 C C 0.566 175.190 174.990 -0.611 0.000 1.233 120 C CA -0.937 57.800 59.018 -0.469 0.000 1.440 120 C CB 0.900 28.308 27.740 -0.553 0.000 2.110 120 C HN 0.993 nan 8.230 nan 0.000 0.473 121 G N 2.799 111.179 108.800 -0.699 0.000 2.404 121 G HA2 0.411 4.370 3.960 -0.002 0.000 0.316 121 G HA3 0.411 4.370 3.960 -0.002 0.000 0.316 121 G C -0.479 174.093 174.900 -0.547 0.000 1.074 121 G CA 0.042 44.465 45.100 -1.129 0.000 0.989 121 G HN 0.716 nan 8.290 nan 0.000 0.430 122 N N 1.249 119.658 118.700 -0.484 0.000 2.476 122 N HA 0.303 5.042 4.740 -0.002 0.000 0.275 122 N C 0.586 176.028 175.510 -0.113 0.000 1.190 122 N CA -0.531 52.377 53.050 -0.236 0.000 0.977 122 N CB 0.590 38.950 38.487 -0.212 0.000 1.200 122 N HN 0.545 nan 8.380 nan 0.000 0.515 123 K N -0.666 119.723 120.400 -0.018 0.000 3.251 123 K HA -0.125 4.194 4.320 -0.002 0.000 0.282 123 K C 0.745 177.370 176.600 0.041 0.000 1.201 123 K CA 0.716 57.020 56.287 0.027 0.000 0.827 123 K CB -2.504 30.009 32.500 0.023 0.000 1.286 123 K HN 0.413 nan 8.250 nan 0.000 0.503 124 V N -1.248 118.702 119.914 0.059 0.000 3.241 124 V HA -0.208 3.911 4.120 -0.002 0.000 0.269 124 V C 2.025 178.208 176.094 0.148 0.000 1.151 124 V CA 1.887 64.246 62.300 0.099 0.000 1.158 124 V CB -0.406 31.493 31.823 0.127 0.000 0.764 124 V HN 0.427 nan 8.190 nan 0.000 0.508 125 D N 1.047 121.504 120.400 0.096 0.000 2.264 125 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 125 D C 0.917 177.255 176.300 0.064 0.000 0.966 125 D CA 0.397 54.434 54.000 0.062 0.000 0.864 125 D CB -0.176 40.657 40.800 0.054 0.000 0.933 125 D HN 0.554 nan 8.370 nan 0.000 0.499 126 I N 1.433 122.047 120.570 0.074 0.000 2.452 126 I HA -0.075 4.094 4.170 -0.002 0.000 0.287 126 I C 1.592 177.758 176.117 0.083 0.000 1.079 126 I CA -0.444 60.894 61.300 0.064 0.000 1.387 126 I CB 1.444 39.477 38.000 0.054 0.000 1.404 126 I HN -0.244 nan 8.210 nan 0.000 0.522 127 K N 2.835 123.272 120.400 0.063 0.000 2.009 127 K HA -0.193 4.126 4.320 -0.002 0.000 0.210 127 K C 0.706 177.355 176.600 0.082 0.000 1.049 127 K CA 1.284 57.611 56.287 0.067 0.000 0.929 127 K CB -0.431 32.090 32.500 0.036 0.000 0.714 127 K HN 0.721 nan 8.250 nan 0.000 0.440 128 D N 1.193 121.629 120.400 0.061 0.000 2.489 128 D HA 0.014 4.653 4.640 -0.002 0.000 0.237 128 D C -0.207 176.129 176.300 0.059 0.000 1.212 128 D CA 0.040 54.073 54.000 0.056 0.000 1.058 128 D CB -0.440 40.385 40.800 0.041 0.000 1.098 128 D HN 0.105 nan 8.370 nan 0.000 0.509 129 R N 2.501 123.045 120.500 0.073 0.000 2.298 129 R HA 0.100 4.439 4.340 -0.002 0.000 0.310 129 R C 0.851 177.168 176.300 0.028 0.000 1.068 129 R CA -0.401 55.726 56.100 0.046 0.000 0.957 129 R CB 0.634 30.954 30.300 0.034 0.000 1.003 129 R HN 0.074 nan 8.270 nan 0.000 0.454 130 K N 2.627 123.042 120.400 0.024 0.000 2.276 130 K HA 0.109 4.428 4.320 -0.002 0.000 0.198 130 K C 0.154 176.754 176.600 -0.000 0.000 1.052 130 K CA 0.629 56.929 56.287 0.021 0.000 0.984 130 K CB 0.603 33.124 32.500 0.036 0.000 0.836 130 K HN 0.334 nan 8.250 nan 0.000 0.490 131 V N 3.213 123.127 119.914 -0.001 0.000 2.259 131 V HA 0.224 4.343 4.120 -0.002 0.000 0.267 131 V C -0.115 175.918 176.094 -0.102 0.000 1.051 131 V CA -0.773 61.493 62.300 -0.057 0.000 0.830 131 V CB 0.691 32.513 31.823 -0.001 0.000 1.080 131 V HN -0.009 nan 8.190 nan 0.000 0.467 132 K N 2.363 122.690 120.400 -0.121 0.000 2.090 132 K HA 0.656 4.974 4.320 -0.002 0.000 0.250 132 K C 1.517 178.016 176.600 -0.168 0.000 1.004 132 K CA 0.289 56.497 56.287 -0.132 0.000 0.919 132 K CB 1.015 33.474 32.500 -0.068 0.000 1.045 132 K HN 0.508 nan 8.250 nan 0.000 0.471 133 A N 1.919 124.653 122.820 -0.145 0.000 1.954 133 A HA -0.336 3.983 4.320 -0.002 0.000 0.222 133 A C 2.192 179.686 177.584 -0.150 0.000 1.199 133 A CA 2.845 54.793 52.037 -0.148 0.000 0.657 133 A CB -1.292 17.671 19.000 -0.062 0.000 0.823 133 A HN 0.728 nan 8.150 nan 0.000 0.463 134 K N -0.814 119.520 120.400 -0.110 0.000 2.209 134 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 134 K C 1.938 178.466 176.600 -0.121 0.000 1.048 134 K CA 1.985 58.215 56.287 -0.094 0.000 0.940 134 K CB -0.993 31.469 32.500 -0.063 0.000 0.729 134 K HN 0.593 nan 8.250 nan 0.000 0.451 135 S N 0.042 115.640 115.700 -0.171 0.000 2.548 135 S HA 0.267 4.736 4.470 -0.002 0.000 0.215 135 S C 0.594 174.995 174.600 -0.331 0.000 0.976 135 S CA -0.226 57.852 58.200 -0.204 0.000 0.908 135 S CB -0.111 62.959 63.200 -0.217 0.000 0.781 135 S HN 0.493 nan 8.310 nan 0.000 0.519 136 I N 3.018 123.366 120.570 -0.370 0.000 2.260 136 I HA 0.105 4.274 4.170 -0.002 0.000 0.297 136 I C 1.013 177.072 176.117 -0.096 0.000 1.143 136 I CA -0.278 60.758 61.300 -0.440 0.000 1.271 136 I CB 0.624 38.243 38.000 -0.636 0.000 1.461 136 I HN 0.066 nan 8.210 nan 0.000 0.530 137 V N 2.375 122.311 119.914 0.038 0.000 3.455 137 V HA 0.024 4.143 4.120 -0.002 0.000 0.250 137 V C 1.887 177.977 176.094 -0.008 0.000 1.230 137 V CA 0.221 62.511 62.300 -0.018 0.000 1.105 137 V CB -0.569 31.230 31.823 -0.040 0.000 0.850 137 V HN 0.556 nan 8.190 nan 0.000 0.461 138 F N 4.216 124.220 119.950 0.090 0.000 2.063 138 F HA -0.344 4.182 4.527 -0.002 0.000 0.297 138 F C 2.794 178.562 175.800 -0.055 0.000 1.099 138 F CA 2.883 60.884 58.000 0.001 0.000 1.220 138 F CB -0.553 38.443 39.000 -0.007 0.000 0.972 138 F HN 0.571 nan 8.300 nan 0.000 0.487 139 H N 0.062 119.070 119.070 -0.102 0.000 2.489 139 H HA -0.080 4.475 4.556 -0.002 0.000 0.293 139 H C 2.167 177.335 175.328 -0.268 0.000 1.066 139 H CA 1.475 57.400 56.048 -0.205 0.000 1.305 139 H CB -0.979 28.751 29.762 -0.053 0.000 1.386 139 H HN 0.351 nan 8.280 nan 0.000 0.551 140 R N 1.022 121.030 120.500 -0.819 0.000 2.082 140 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 140 R C 2.880 178.972 176.300 -0.347 0.000 1.136 140 R CA 2.393 58.153 56.100 -0.568 0.000 0.935 140 R CB -0.345 29.658 30.300 -0.495 0.000 0.842 140 R HN 0.524 nan 8.270 nan 0.000 0.430 141 K N 1.571 121.762 120.400 -0.347 0.000 2.439 141 K HA -0.049 4.270 4.320 -0.002 0.000 0.197 141 K C 1.688 178.126 176.600 -0.271 0.000 1.041 141 K CA 1.169 57.296 56.287 -0.267 0.000 0.970 141 K CB -0.125 32.219 32.500 -0.260 0.000 0.773 141 K HN 0.065 nan 8.250 nan 0.000 0.479 142 K N 0.102 120.279 120.400 -0.372 0.000 2.358 142 K HA 0.093 4.412 4.320 -0.002 0.000 0.197 142 K C -0.201 176.311 176.600 -0.146 0.000 1.025 142 K CA -0.152 55.943 56.287 -0.319 0.000 1.104 142 K CB 0.529 32.648 32.500 -0.635 0.000 0.855 142 K HN 0.460 nan 8.250 nan 0.000 0.531 143 N N 1.322 119.944 118.700 -0.129 0.000 2.756 143 N HA -0.166 4.573 4.740 -0.002 0.000 0.248 143 N C -0.968 174.555 175.510 0.022 0.000 1.062 143 N CA 0.529 53.562 53.050 -0.027 0.000 0.696 143 N CB -1.185 37.316 38.487 0.024 0.000 0.946 143 N HN 0.190 nan 8.380 nan 0.000 0.548 144 L N -0.079 121.119 121.223 -0.042 0.000 2.330 144 L HA 0.438 4.777 4.340 -0.002 0.000 0.271 144 L C 0.850 177.563 176.870 -0.262 0.000 1.013 144 L CA -0.737 54.054 54.840 -0.082 0.000 0.816 144 L CB 1.606 43.667 42.059 0.002 0.000 1.287 144 L HN -0.022 nan 8.230 nan 0.000 0.435 145 Q N 0.790 120.129 119.800 -0.769 0.000 2.260 145 Q HA 0.273 4.612 4.340 -0.002 0.000 0.242 145 Q C -1.536 174.038 176.000 -0.710 0.000 0.932 145 Q CA -0.264 54.948 55.803 -0.984 0.000 0.891 145 Q CB 2.081 29.714 28.738 -1.841 0.000 1.222 145 Q HN 0.437 nan 8.270 nan 0.000 0.453 146 Y N 1.806 121.563 120.300 -0.904 0.000 2.468 146 Y HA 0.448 4.997 4.550 -0.002 0.000 0.342 146 Y C -1.689 173.598 175.900 -1.021 0.000 1.021 146 Y CA -0.735 56.852 58.100 -0.855 0.000 1.079 146 Y CB 1.115 38.929 38.460 -1.077 0.000 1.226 146 Y HN 0.501 nan 8.280 nan 0.000 0.460 147 Y N 2.636 122.082 120.300 -1.425 0.000 2.479 147 Y HA 0.262 4.811 4.550 -0.002 0.000 0.338 147 Y C -0.598 174.552 175.900 -1.250 0.000 1.055 147 Y CA -1.512 55.966 58.100 -1.038 0.000 1.023 147 Y CB 1.316 39.414 38.460 -0.602 0.000 1.287 147 Y HN 0.559 nan 8.280 nan 0.000 0.447 148 D N 2.842 122.971 120.400 -0.452 0.000 2.399 148 D HA 0.362 5.001 4.640 -0.002 0.000 0.241 148 D C -0.417 175.800 176.300 -0.137 0.000 1.133 148 D CA 0.714 54.631 54.000 -0.139 0.000 0.890 148 D CB 0.759 41.661 40.800 0.171 0.000 1.201 148 D HN 0.265 nan 8.370 nan 0.000 0.432 149 I N 0.470 120.993 120.570 -0.077 0.000 2.827 149 I HA 0.146 4.315 4.170 -0.002 0.000 0.298 149 I C -0.593 175.605 176.117 0.134 0.000 1.235 149 I CA -0.503 60.773 61.300 -0.040 0.000 1.021 149 I CB 2.007 39.851 38.000 -0.261 0.000 1.259 149 I HN 0.202 nan 8.210 nan 0.000 0.427 150 S N 3.510 119.377 115.700 0.278 0.000 2.664 150 S HA 0.584 5.053 4.470 -0.002 0.000 0.262 150 S C 0.758 175.525 174.600 0.278 0.000 1.229 150 S CA 0.057 58.407 58.200 0.249 0.000 1.151 150 S CB 1.181 64.530 63.200 0.249 0.000 1.054 150 S HN 0.756 nan 8.310 nan 0.000 0.483 151 A N 5.366 128.350 122.820 0.274 0.000 1.908 151 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 151 A C 2.129 179.838 177.584 0.209 0.000 1.181 151 A CA 1.179 53.426 52.037 0.351 0.000 0.627 151 A CB -0.351 18.860 19.000 0.351 0.000 0.818 151 A HN 0.724 nan 8.150 nan 0.000 0.445 152 K N 0.379 120.870 120.400 0.152 0.000 2.283 152 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 152 K C 1.618 178.272 176.600 0.089 0.000 1.048 152 K CA 1.400 57.747 56.287 0.100 0.000 0.948 152 K CB -0.189 32.359 32.500 0.079 0.000 0.742 152 K HN 0.673 nan 8.250 nan 0.000 0.458 153 S N -0.250 115.525 115.700 0.124 0.000 2.578 153 S HA 0.113 4.582 4.470 -0.002 0.000 0.231 153 S C 0.337 175.025 174.600 0.146 0.000 0.994 153 S CA -0.396 57.874 58.200 0.116 0.000 0.956 153 S CB 0.125 63.398 63.200 0.121 0.000 0.870 153 S HN 0.131 nan 8.310 nan 0.000 0.494 154 N N 0.081 118.877 118.700 0.161 0.000 2.857 154 N HA -0.225 4.514 4.740 -0.002 0.000 0.242 154 N C -0.271 175.419 175.510 0.301 0.000 0.983 154 N CA 1.247 54.409 53.050 0.187 0.000 0.934 154 N CB -1.950 36.572 38.487 0.059 0.000 1.115 154 N HN 0.732 nan 8.380 nan 0.000 0.593 155 Y N 2.663 123.066 120.300 0.172 0.000 2.802 155 Y HA -0.015 4.534 4.550 -0.002 0.000 0.333 155 Y C 1.063 177.066 175.900 0.173 0.000 1.244 155 Y CA 0.543 58.733 58.100 0.151 0.000 1.558 155 Y CB -0.118 38.413 38.460 0.117 0.000 1.233 155 Y HN 0.163 nan 8.280 nan 0.000 0.547 156 N N 3.677 122.142 118.700 -0.392 0.000 2.753 156 N HA -0.340 4.399 4.740 -0.002 0.000 0.251 156 N C 0.778 176.253 175.510 -0.059 0.000 1.097 156 N CA 1.297 54.108 53.050 -0.398 0.000 0.786 156 N CB -1.915 36.151 38.487 -0.702 0.000 1.137 156 N HN 0.787 nan 8.380 nan 0.000 0.566 157 F N 1.833 121.824 119.950 0.067 0.000 2.063 157 F HA -0.322 4.204 4.527 -0.002 0.000 0.298 157 F C 2.170 178.168 175.800 0.331 0.000 1.105 157 F CA 2.717 60.866 58.000 0.249 0.000 1.215 157 F CB -0.217 38.879 39.000 0.160 0.000 0.972 157 F HN 0.393 nan 8.300 nan 0.000 0.483 158 E N -0.292 120.031 120.200 0.204 0.000 2.204 158 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 158 E C 1.955 178.580 176.600 0.042 0.000 0.989 158 E CA 1.029 57.574 56.400 0.241 0.000 0.824 158 E CB -0.440 29.488 29.700 0.381 0.000 0.756 158 E HN 0.340 nan 8.360 nan 0.000 0.477 159 K N 0.781 121.036 120.400 -0.242 0.000 2.020 159 K HA -0.109 4.210 4.320 -0.002 0.000 0.212 159 K C -0.473 175.799 176.600 -0.547 0.000 1.050 159 K CA 1.632 57.530 56.287 -0.648 0.000 0.929 159 K CB -1.517 30.198 32.500 -1.309 0.000 0.714 159 K HN 0.250 nan 8.250 nan 0.000 0.443 160 P HA -0.129 nan 4.420 nan 0.000 0.215 160 P C 1.476 178.558 177.300 -0.364 0.000 1.153 160 P CA 1.383 64.283 63.100 -0.333 0.000 0.853 160 P CB -0.221 31.139 31.700 -0.566 0.000 0.788 161 F N -1.067 118.695 119.950 -0.313 0.000 2.186 161 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 161 F C 2.316 178.040 175.800 -0.127 0.000 1.090 161 F CA 0.802 58.513 58.000 -0.483 0.000 1.307 161 F CB -1.457 36.967 39.000 -0.961 0.000 1.019 161 F HN -0.158 nan 8.300 nan 0.000 0.489 162 L N -1.186 120.065 121.223 0.046 0.000 2.072 162 L HA -0.122 4.217 4.340 -0.002 0.000 0.205 162 L C 2.099 178.921 176.870 -0.081 0.000 1.079 162 L CA 1.511 56.187 54.840 -0.273 0.000 0.752 162 L CB -0.896 40.837 42.059 -0.544 0.000 0.906 162 L HN 0.283 nan 8.230 nan 0.000 0.436 163 W N -0.038 121.190 121.300 -0.120 0.000 2.379 163 W HA -0.169 4.489 4.660 -0.002 0.000 0.307 163 W C 2.199 178.697 176.519 -0.034 0.000 1.200 163 W CA 1.977 59.301 57.345 -0.034 0.000 1.297 163 W CB -0.203 29.308 29.460 0.085 0.000 1.140 163 W HN 0.095 nan 8.180 nan 0.000 0.507 164 L N 0.483 121.803 121.223 0.162 0.000 2.042 164 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 164 L C 2.719 179.580 176.870 -0.015 0.000 1.076 164 L CA 1.484 56.342 54.840 0.029 0.000 0.749 164 L CB -1.479 40.636 42.059 0.093 0.000 0.893 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 A N 0.163 123.073 122.820 0.150 0.000 1.940 165 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 165 A C 2.383 179.890 177.584 -0.128 0.000 1.176 165 A CA 1.706 53.790 52.037 0.079 0.000 0.631 165 A CB -0.503 18.599 19.000 0.169 0.000 0.814 165 A HN 0.348 nan 8.150 nan 0.000 0.446 166 R N -0.503 119.870 120.500 -0.211 0.000 2.081 166 R HA -0.091 4.248 4.340 -0.002 0.000 0.235 166 R C 2.122 178.225 176.300 -0.329 0.000 1.131 166 R CA 1.410 57.349 56.100 -0.268 0.000 0.960 166 R CB -0.217 29.900 30.300 -0.306 0.000 0.856 166 R HN 0.334 nan 8.270 nan 0.000 0.436 167 K N 0.775 120.879 120.400 -0.492 0.000 2.057 167 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 167 K C 2.173 178.593 176.600 -0.299 0.000 1.050 167 K CA 1.215 57.224 56.287 -0.464 0.000 0.935 167 K CB -0.252 31.855 32.500 -0.655 0.000 0.715 167 K HN 0.211 nan 8.250 nan 0.000 0.439 168 L N 0.265 121.297 121.223 -0.319 0.000 2.072 168 L HA -0.053 4.286 4.340 -0.002 0.000 0.205 168 L C 2.330 179.083 176.870 -0.195 0.000 1.079 168 L CA 0.907 55.536 54.840 -0.351 0.000 0.752 168 L CB -0.293 41.279 42.059 -0.811 0.000 0.906 168 L HN 0.024 nan 8.230 nan 0.000 0.436 169 I N -0.507 119.972 120.570 -0.151 0.000 3.059 169 I HA 0.006 4.175 4.170 -0.002 0.000 0.270 169 I C 1.512 177.599 176.117 -0.051 0.000 1.238 169 I CA 0.749 62.025 61.300 -0.041 0.000 1.478 169 I CB -0.270 37.721 38.000 -0.015 0.000 1.097 169 I HN 0.454 nan 8.210 nan 0.000 0.455 170 G N 1.424 110.166 108.800 -0.098 0.000 2.147 170 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 170 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 170 G C -0.103 174.755 174.900 -0.069 0.000 1.005 170 G CA 0.247 45.298 45.100 -0.082 0.000 0.713 170 G HN 0.395 nan 8.290 nan 0.000 0.515 171 D N -0.007 120.345 120.400 -0.079 0.000 2.453 171 D HA 0.482 5.121 4.640 -0.002 0.000 0.238 171 D C -0.723 175.525 176.300 -0.087 0.000 1.088 171 D CA -2.083 51.880 54.000 -0.062 0.000 0.854 171 D CB 1.768 42.544 40.800 -0.039 0.000 1.076 171 D HN 0.083 nan 8.370 nan 0.000 0.533 172 P HA -0.002 nan 4.420 nan 0.000 0.233 172 P C 0.362 177.627 177.300 -0.059 0.000 1.167 172 P CA 0.463 63.515 63.100 -0.080 0.000 0.770 172 P CB 0.567 32.234 31.700 -0.054 0.000 0.837 173 N N -0.706 117.965 118.700 -0.048 0.000 2.205 173 N HA 0.064 4.803 4.740 -0.002 0.000 0.201 173 N C 0.509 175.991 175.510 -0.046 0.000 1.128 173 N CA -0.357 52.672 53.050 -0.035 0.000 0.867 173 N CB 0.142 38.619 38.487 -0.016 0.000 0.996 173 N HN 0.118 nan 8.380 nan 0.000 0.503 174 L N 2.578 123.761 121.223 -0.067 0.000 2.573 174 L HA -0.110 4.229 4.340 -0.002 0.000 0.290 174 L C 0.532 177.328 176.870 -0.124 0.000 1.247 174 L CA 0.934 55.728 54.840 -0.075 0.000 0.876 174 L CB 0.237 42.236 42.059 -0.099 0.000 1.123 174 L HN 0.170 nan 8.230 nan 0.000 0.505 175 E N 3.177 123.327 120.200 -0.082 0.000 2.433 175 E HA 0.372 4.721 4.350 -0.002 0.000 0.273 175 E C -1.389 175.211 176.600 0.000 0.000 0.950 175 E CA -0.882 55.444 56.400 -0.123 0.000 0.796 175 E CB 1.011 30.698 29.700 -0.021 0.000 1.330 175 E HN 0.145 nan 8.360 nan 0.000 0.455 176 F N 1.239 121.248 119.950 0.099 0.000 2.420 176 F HA 0.067 4.593 4.527 -0.002 0.000 0.352 176 F C 1.517 177.394 175.800 0.128 0.000 1.108 176 F CA -1.030 57.057 58.000 0.145 0.000 1.162 176 F CB 1.236 40.350 39.000 0.190 0.000 1.118 176 F HN 0.377 nan 8.300 nan 0.000 0.510 177 V N 0.549 120.656 119.914 0.322 0.000 2.788 177 V HA 0.480 4.599 4.120 -0.002 0.000 0.251 177 V C 0.697 176.892 176.094 0.168 0.000 1.068 177 V CA 0.871 63.290 62.300 0.198 0.000 1.090 177 V CB -0.797 31.118 31.823 0.153 0.000 0.710 177 V HN 0.700 nan 8.190 nan 0.000 0.467 178 A N -0.162 122.773 122.820 0.191 0.000 2.572 178 A HA 0.821 5.140 4.320 -0.002 0.000 0.295 178 A C -0.945 176.716 177.584 0.128 0.000 1.072 178 A CA -0.685 51.427 52.037 0.125 0.000 0.691 178 A CB 1.743 20.779 19.000 0.060 0.000 1.291 178 A HN 0.259 nan 8.150 nan 0.000 0.404 179 M N 2.438 122.085 119.600 0.079 0.000 2.314 179 M HA 0.556 5.035 4.480 -0.002 0.000 0.342 179 M C -2.009 174.246 176.300 -0.075 0.000 1.171 179 M CA -1.644 53.679 55.300 0.038 0.000 1.098 179 M CB 0.626 33.265 32.600 0.065 0.000 1.559 179 M HN 0.577 nan 8.290 nan 0.000 0.459 180 P HA 0.231 nan 4.420 nan 0.000 0.271 180 P C -1.497 175.593 177.300 -0.350 0.000 1.233 180 P CA -0.479 62.389 63.100 -0.386 0.000 0.789 180 P CB 0.102 31.302 31.700 -0.833 0.000 0.951 181 A N 2.198 124.810 122.820 -0.347 0.000 2.491 181 A HA 0.350 4.669 4.320 -0.002 0.000 0.261 181 A C 0.210 177.590 177.584 -0.339 0.000 1.101 181 A CA -0.125 51.751 52.037 -0.269 0.000 0.772 181 A CB -0.759 18.115 19.000 -0.211 0.000 1.043 181 A HN 0.482 nan 8.150 nan 0.000 0.501 182 L N 1.850 122.905 121.223 -0.280 0.000 2.322 182 L HA 0.619 4.958 4.340 -0.002 0.000 0.269 182 L C 0.897 177.635 176.870 -0.219 0.000 1.012 182 L CA -0.949 53.698 54.840 -0.322 0.000 0.815 182 L CB 1.685 43.524 42.059 -0.368 0.000 1.295 182 L HN 0.780 nan 8.230 nan 0.000 0.438 183 A N 2.489 125.184 122.820 -0.209 0.000 2.548 183 A HA 0.294 4.613 4.320 -0.002 0.000 0.247 183 A C -2.271 175.248 177.584 -0.109 0.000 1.067 183 A CA -0.731 51.225 52.037 -0.134 0.000 0.757 183 A CB -0.857 18.079 19.000 -0.108 0.000 0.996 183 A HN 0.387 nan 8.150 nan 0.000 0.504 184 P HA 0.114 nan 4.420 nan 0.000 0.265 184 P C -2.374 174.905 177.300 -0.034 0.000 1.187 184 P CA -0.394 62.674 63.100 -0.052 0.000 0.766 184 P CB -0.207 31.468 31.700 -0.042 0.000 0.820 185 P HA -0.046 nan 4.420 nan 0.000 0.261 185 P C 0.367 177.670 177.300 0.006 0.000 1.183 185 P CA 0.751 63.854 63.100 0.006 0.000 0.761 185 P CB 0.340 32.051 31.700 0.019 0.000 0.785 186 E N 0.831 121.039 120.200 0.013 0.000 2.250 186 E HA 0.063 4.412 4.350 -0.002 0.000 0.192 186 E C 0.219 176.832 176.600 0.020 0.000 0.986 186 E CA 0.436 56.845 56.400 0.014 0.000 0.849 186 E CB 0.358 30.068 29.700 0.018 0.000 0.797 186 E HN 0.190 nan 8.360 nan 0.000 0.482 187 V N 0.883 120.814 119.914 0.029 0.000 3.040 187 V HA 0.211 4.330 4.120 -0.002 0.000 0.312 187 V C -0.321 175.789 176.094 0.027 0.000 1.115 187 V CA -0.981 61.336 62.300 0.027 0.000 0.998 187 V CB 2.388 34.232 31.823 0.035 0.000 1.042 187 V HN -0.182 nan 8.190 nan 0.000 0.433 188 V N 3.785 123.708 119.914 0.016 0.000 2.583 188 V HA 0.287 4.406 4.120 -0.002 0.000 0.287 188 V C 0.178 176.272 176.094 0.000 0.000 1.051 188 V CA -0.194 62.111 62.300 0.009 0.000 1.010 188 V CB 1.254 33.076 31.823 -0.001 0.000 0.988 188 V HN 0.821 nan 8.190 nan 0.000 0.478 189 M N 4.954 124.549 119.600 -0.009 0.000 2.063 189 M HA 0.338 4.817 4.480 -0.002 0.000 0.348 189 M C -0.279 175.964 176.300 -0.095 0.000 1.180 189 M CA -0.700 54.562 55.300 -0.062 0.000 1.059 189 M CB 0.408 32.953 32.600 -0.091 0.000 1.544 189 M HN 0.674 nan 8.290 nan 0.000 0.447 190 D N 7.074 127.414 120.400 -0.100 0.000 2.472 190 D HA 0.077 4.716 4.640 -0.002 0.000 0.248 190 D C -1.813 174.400 176.300 -0.144 0.000 1.174 190 D CA -1.404 52.534 54.000 -0.103 0.000 0.883 190 D CB 1.162 41.903 40.800 -0.099 0.000 1.149 190 D HN 0.416 nan 8.370 nan 0.000 0.488 191 P HA -0.132 nan 4.420 nan 0.000 0.218 191 P C 0.838 178.076 177.300 -0.103 0.000 1.148 191 P CA 1.542 64.590 63.100 -0.086 0.000 0.822 191 P CB 0.151 31.825 31.700 -0.043 0.000 0.784 192 A N -0.823 121.930 122.820 -0.112 0.000 1.897 192 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 192 A C 2.224 179.685 177.584 -0.205 0.000 1.181 192 A CA 1.116 53.079 52.037 -0.123 0.000 0.620 192 A CB -1.526 17.415 19.000 -0.098 0.000 0.821 192 A HN 0.099 nan 8.150 nan 0.000 0.443 193 L N -0.580 120.472 121.223 -0.286 0.000 2.012 193 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 193 L C 3.146 179.686 176.870 -0.550 0.000 1.073 193 L CA 1.180 55.684 54.840 -0.560 0.000 0.748 193 L CB -0.571 41.154 42.059 -0.557 0.000 0.891 193 L HN 0.449 nan 8.230 nan 0.000 0.431 194 A N -0.018 122.600 122.820 -0.337 0.000 1.892 194 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 194 A C 2.512 180.093 177.584 -0.006 0.000 1.188 194 A CA 2.190 54.105 52.037 -0.204 0.000 0.631 194 A CB -0.922 17.905 19.000 -0.289 0.000 0.822 194 A HN 0.450 nan 8.150 nan 0.000 0.447 195 A N -1.230 121.568 122.820 -0.037 0.000 1.865 195 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 195 A C 2.237 179.842 177.584 0.035 0.000 1.191 195 A CA 1.900 53.947 52.037 0.015 0.000 0.623 195 A CB -0.719 18.270 19.000 -0.020 0.000 0.826 195 A HN 0.648 nan 8.150 nan 0.000 0.444 196 Q N -1.622 118.149 119.800 -0.049 0.000 2.045 196 Q HA -0.239 4.100 4.340 -0.002 0.000 0.206 196 Q C 1.954 178.049 176.000 0.159 0.000 0.991 196 Q CA 2.164 57.971 55.803 0.007 0.000 0.851 196 Q CB -0.286 28.373 28.738 -0.133 0.000 0.911 196 Q HN 0.751 nan 8.270 nan 0.000 0.418 197 Y N 0.888 121.244 120.300 0.093 0.000 2.242 197 Y HA -0.131 4.418 4.550 -0.002 0.000 0.291 197 Y C 2.085 178.073 175.900 0.147 0.000 1.137 197 Y CA 1.140 59.307 58.100 0.111 0.000 1.181 197 Y CB -0.400 38.126 38.460 0.110 0.000 0.989 197 Y HN 0.266 nan 8.280 nan 0.000 0.527 198 E N -1.299 119.098 120.200 0.328 0.000 2.150 198 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 198 E C 2.089 178.830 176.600 0.234 0.000 0.985 198 E CA 0.953 57.516 56.400 0.271 0.000 0.814 198 E CB -0.258 29.592 29.700 0.249 0.000 0.752 198 E HN 0.557 nan 8.360 nan 0.000 0.466 199 H N 0.888 120.034 119.070 0.127 0.000 2.372 199 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 199 H C 1.113 176.494 175.328 0.088 0.000 1.065 199 H CA 1.221 57.323 56.048 0.090 0.000 1.364 199 H CB 0.383 30.185 29.762 0.066 0.000 1.406 199 H HN 0.055 nan 8.280 nan 0.000 0.521 200 D N 0.787 121.234 120.400 0.078 0.000 2.221 200 D HA -0.115 4.524 4.640 -0.002 0.000 0.204 200 D C 2.499 178.790 176.300 -0.015 0.000 0.982 200 D CA 0.480 54.484 54.000 0.007 0.000 0.857 200 D CB -0.133 40.738 40.800 0.118 0.000 0.934 200 D HN 0.391 nan 8.370 nan 0.000 0.475 201 L N 0.340 121.588 121.223 0.043 0.000 2.027 201 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 201 L C 2.349 179.216 176.870 -0.005 0.000 1.074 201 L CA 1.070 55.930 54.840 0.033 0.000 0.745 201 L CB -0.229 41.890 42.059 0.099 0.000 0.898 201 L HN -0.043 nan 8.230 nan 0.000 0.433 202 E N -0.515 119.676 120.200 -0.016 0.000 2.153 202 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 202 E C 2.203 178.740 176.600 -0.105 0.000 0.988 202 E CA 1.066 57.442 56.400 -0.040 0.000 0.811 202 E CB 0.131 29.829 29.700 -0.004 0.000 0.746 202 E HN 0.245 nan 8.360 nan 0.000 0.466 203 V N 0.692 120.486 119.914 -0.201 0.000 2.453 203 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 203 V C 2.214 178.250 176.094 -0.096 0.000 1.048 203 V CA 1.679 63.870 62.300 -0.181 0.000 1.049 203 V CB -0.482 31.190 31.823 -0.251 0.000 0.672 203 V HN 0.328 nan 8.190 nan 0.000 0.457 204 A N -0.782 121.992 122.820 -0.077 0.000 1.930 204 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 204 A C 2.238 179.792 177.584 -0.051 0.000 1.175 204 A CA 1.839 53.840 52.037 -0.059 0.000 0.627 204 A CB -0.513 18.452 19.000 -0.059 0.000 0.815 204 A HN 0.573 nan 8.150 nan 0.000 0.443 205 Q N -0.091 119.686 119.800 -0.040 0.000 2.226 205 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 205 Q C 1.750 177.726 176.000 -0.039 0.000 0.975 205 Q CA 1.846 57.629 55.803 -0.032 0.000 0.866 205 Q CB -0.249 28.482 28.738 -0.011 0.000 0.915 205 Q HN 0.748 nan 8.270 nan 0.000 0.440 206 T N -2.893 111.637 114.554 -0.040 0.000 3.194 206 T HA 0.068 4.417 4.350 -0.002 0.000 0.251 206 T C 0.343 175.021 174.700 -0.036 0.000 1.132 206 T CA 0.271 62.351 62.100 -0.033 0.000 1.028 206 T CB 0.132 68.984 68.868 -0.026 0.000 0.976 206 T HN -0.014 nan 8.240 nan 0.000 0.535 207 T N 2.177 116.705 114.554 -0.043 0.000 3.368 207 T HA 0.765 5.114 4.350 -0.002 0.000 0.321 207 T C -0.049 174.620 174.700 -0.052 0.000 1.830 207 T CA -0.274 61.800 62.100 -0.043 0.000 1.494 207 T CB 0.050 68.892 68.868 -0.043 0.000 1.045 207 T HN 0.661 nan 8.240 nan 0.000 0.729 208 A N 0.000 122.790 122.820 -0.051 0.000 2.254 208 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 208 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 208 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486