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 2pqi_1_A DATA FIRST_RESID 21 DATA SEQUENCE MKFTEIFPVE DANYPYSAFI ASVRKDVIKH CTDHKGIFQP VLPPEKKVPE DATA SEQUENCE LWLYTELKTR TSSITLAIRM DNLYLVGFRT PGGVWWEFGK DGDTHLLGDN DATA SEQUENCE PRWLGFGGRY QDLIGNKGLE TVTMGRAEMT RAVNDLAKKK KMXXLEXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP QADTKSKLVK LVVMVCEGLR FNTVSRTVDA DATA SEQUENCE GFNSQHGVTL TVTQGKQVQK WDRISKAAFE WADHPTAVIP DMQKLGIKDK DATA SEQUENCE NEAARIVALV KNQ 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.478 176.300 0.296 0.000 1.140 21 M CA 0.000 55.466 55.300 0.277 0.000 0.988 21 M CB 0.000 32.763 32.600 0.271 0.000 1.302 22 K N 1.033 121.600 120.400 0.278 0.000 2.324 22 K HA 0.689 5.011 4.320 0.003 0.000 0.253 22 K C -1.619 175.145 176.600 0.275 0.000 0.932 22 K CA -0.132 56.331 56.287 0.295 0.000 0.799 22 K CB 1.421 34.072 32.500 0.251 0.000 1.154 22 K HN 0.205 nan 8.250 nan 0.000 0.425 23 F N 3.079 123.169 119.950 0.233 0.000 2.350 23 F HA 0.246 4.774 4.527 0.003 0.000 0.365 23 F C 0.843 176.756 175.800 0.187 0.000 1.122 23 F CA 0.047 58.192 58.000 0.241 0.000 1.139 23 F CB 1.271 40.382 39.000 0.184 0.000 1.220 23 F HN 0.539 nan 8.300 nan 0.000 0.499 24 T N 3.629 118.319 114.554 0.226 0.000 2.791 24 T HA 0.057 4.409 4.350 0.003 0.000 0.323 24 T C 0.231 175.086 174.700 0.259 0.000 1.082 24 T CA -0.614 61.599 62.100 0.187 0.000 1.084 24 T CB 0.252 69.195 68.868 0.126 0.000 0.992 24 T HN 0.686 nan 8.240 nan 0.000 0.547 25 E N 2.858 123.194 120.200 0.227 0.000 2.373 25 E HA 0.319 4.671 4.350 0.003 0.000 0.263 25 E C 0.205 176.973 176.600 0.279 0.000 1.073 25 E CA -0.742 55.805 56.400 0.244 0.000 0.894 25 E CB 0.561 30.395 29.700 0.224 0.000 1.008 25 E HN 0.496 nan 8.360 nan 0.000 0.420 26 I N 1.746 122.443 120.570 0.212 0.000 2.815 26 I HA -0.073 4.099 4.170 0.003 0.000 0.291 26 I C -0.006 176.147 176.117 0.060 0.000 1.209 26 I CA 0.596 61.985 61.300 0.147 0.000 1.431 26 I CB -0.049 38.002 38.000 0.084 0.000 1.351 26 I HN 0.544 nan 8.210 nan 0.000 0.585 27 F N 7.882 127.674 119.950 -0.264 0.000 2.347 27 F HA 0.378 4.907 4.527 0.003 0.000 0.366 27 F C -2.173 173.353 175.800 -0.457 0.000 1.107 27 F CA -2.374 55.262 58.000 -0.607 0.000 1.058 27 F CB 1.517 39.921 39.000 -0.994 0.000 1.236 27 F HN 0.217 nan 8.300 nan 0.000 0.456 28 P HA 0.029 nan 4.420 nan 0.000 0.252 28 P C 0.888 177.808 177.300 -0.633 0.000 1.727 28 P CA 0.151 62.998 63.100 -0.420 0.000 1.134 28 P CB 0.735 32.305 31.700 -0.217 0.000 1.876 29 V N 3.067 122.539 119.914 -0.736 0.000 2.250 29 V HA -0.311 3.811 4.120 0.003 0.000 0.250 29 V C 2.076 177.978 176.094 -0.321 0.000 1.060 29 V CA 1.921 63.807 62.300 -0.689 0.000 1.030 29 V CB -0.955 30.610 31.823 -0.430 0.000 0.643 29 V HN 0.485 nan 8.190 nan 0.000 0.445 30 E N -0.299 119.774 120.200 -0.211 0.000 2.204 30 E HA -0.145 4.207 4.350 0.003 0.000 0.194 30 E C 0.956 177.521 176.600 -0.057 0.000 0.989 30 E CA 0.498 56.829 56.400 -0.115 0.000 0.824 30 E CB -0.165 29.479 29.700 -0.094 0.000 0.756 30 E HN 0.514 nan 8.360 nan 0.000 0.477 31 D N 0.719 121.085 120.400 -0.056 0.000 2.357 31 D HA 0.044 4.686 4.640 0.003 0.000 0.265 31 D C 0.649 177.010 176.300 0.102 0.000 1.334 31 D CA 0.001 54.015 54.000 0.024 0.000 0.984 31 D CB 0.736 41.560 40.800 0.039 0.000 1.077 31 D HN 0.054 nan 8.370 nan 0.000 0.514 32 A N 4.459 127.339 122.820 0.100 0.000 2.234 32 A HA -0.200 4.122 4.320 0.003 0.000 0.216 32 A C 1.791 179.477 177.584 0.170 0.000 1.167 32 A CA 0.762 52.887 52.037 0.148 0.000 0.698 32 A CB -0.130 18.930 19.000 0.101 0.000 0.779 32 A HN 0.514 nan 8.150 nan 0.000 0.475 33 N N -1.639 117.156 118.700 0.159 0.000 2.409 33 N HA -0.040 4.702 4.740 0.003 0.000 0.179 33 N C -0.282 175.347 175.510 0.197 0.000 1.032 33 N CA 0.582 53.721 53.050 0.148 0.000 0.898 33 N CB -0.146 38.413 38.487 0.119 0.000 0.971 33 N HN 0.565 nan 8.380 nan 0.000 0.441 34 Y N 3.480 123.865 120.300 0.143 0.000 2.595 34 Y HA 0.314 4.866 4.550 0.003 0.000 0.336 34 Y C -2.240 173.820 175.900 0.267 0.000 0.996 34 Y CA -3.052 55.167 58.100 0.198 0.000 1.260 34 Y CB 0.578 39.181 38.460 0.239 0.000 1.108 34 Y HN -0.014 nan 8.280 nan 0.000 0.509 35 P HA -0.033 nan 4.420 nan 0.000 0.272 35 P C 0.383 177.802 177.300 0.198 0.000 1.223 35 P CA 0.066 63.304 63.100 0.230 0.000 0.784 35 P CB 0.825 32.585 31.700 0.100 0.000 0.923 36 Y N 1.997 122.171 120.300 -0.210 0.000 2.224 36 Y HA -0.259 4.293 4.550 0.003 0.000 0.289 36 Y C 2.361 178.139 175.900 -0.204 0.000 1.146 36 Y CA 2.524 60.348 58.100 -0.461 0.000 1.182 36 Y CB -0.725 37.102 38.460 -1.056 0.000 0.983 36 Y HN 0.407 nan 8.280 nan 0.000 0.524 37 S N 0.546 116.191 115.700 -0.092 0.000 2.370 37 S HA -0.246 4.226 4.470 0.003 0.000 0.226 37 S C 2.230 176.720 174.600 -0.184 0.000 1.033 37 S CA 1.104 59.220 58.200 -0.140 0.000 1.011 37 S CB -1.238 61.958 63.200 -0.007 0.000 0.852 37 S HN 0.548 nan 8.310 nan 0.000 0.457 38 A N 0.746 123.489 122.820 -0.129 0.000 2.015 38 A HA 0.115 4.437 4.320 0.003 0.000 0.219 38 A C 1.891 179.430 177.584 -0.075 0.000 1.163 38 A CA 1.285 53.240 52.037 -0.136 0.000 0.646 38 A CB -0.886 17.969 19.000 -0.242 0.000 0.806 38 A HN 0.603 nan 8.150 nan 0.000 0.448 39 F N 0.759 120.548 119.950 -0.269 0.000 2.098 39 F HA -0.071 4.458 4.527 0.003 0.000 0.294 39 F C 1.894 177.465 175.800 -0.382 0.000 1.107 39 F CA 1.021 58.801 58.000 -0.367 0.000 1.234 39 F CB -0.228 38.151 39.000 -1.035 0.000 1.002 39 F HN 0.112 nan 8.300 nan 0.000 0.472 40 I N 1.374 121.558 120.570 -0.643 0.000 2.127 40 I HA -0.297 3.874 4.170 0.003 0.000 0.241 40 I C 2.798 178.671 176.117 -0.407 0.000 1.075 40 I CA 1.640 62.561 61.300 -0.632 0.000 1.334 40 I CB -2.185 35.489 38.000 -0.544 0.000 1.040 40 I HN 0.273 nan 8.210 nan 0.000 0.405 41 A N -0.105 122.548 122.820 -0.278 0.000 1.908 41 A HA -0.242 4.080 4.320 0.003 0.000 0.218 41 A C 2.637 180.119 177.584 -0.171 0.000 1.181 41 A CA 2.314 54.243 52.037 -0.179 0.000 0.627 41 A CB -0.916 18.010 19.000 -0.124 0.000 0.818 41 A HN 0.447 nan 8.150 nan 0.000 0.445 42 S N -0.621 114.969 115.700 -0.184 0.000 2.348 42 S HA -0.139 4.333 4.470 0.003 0.000 0.221 42 S C 1.883 176.382 174.600 -0.169 0.000 1.033 42 S CA 1.750 59.873 58.200 -0.129 0.000 1.010 42 S CB -0.519 62.648 63.200 -0.054 0.000 0.891 42 S HN 0.328 nan 8.310 nan 0.000 0.442 43 V N 2.042 121.763 119.914 -0.322 0.000 2.594 43 V HA -0.085 4.037 4.120 0.003 0.000 0.253 43 V C 2.596 178.565 176.094 -0.208 0.000 1.069 43 V CA 1.716 63.828 62.300 -0.314 0.000 1.082 43 V CB -0.763 30.712 31.823 -0.579 0.000 0.680 43 V HN 0.401 nan 8.190 nan 0.000 0.469 44 R N -0.100 120.278 120.500 -0.202 0.000 2.090 44 R HA -0.109 4.233 4.340 0.003 0.000 0.228 44 R C 2.409 178.659 176.300 -0.084 0.000 1.110 44 R CA 1.116 57.138 56.100 -0.129 0.000 0.973 44 R CB -0.210 30.018 30.300 -0.120 0.000 0.869 44 R HN 0.387 nan 8.270 nan 0.000 0.440 45 K N 0.449 120.798 120.400 -0.085 0.000 2.097 45 K HA -0.143 4.179 4.320 0.003 0.000 0.206 45 K C 1.519 178.086 176.600 -0.054 0.000 1.049 45 K CA 1.596 57.848 56.287 -0.060 0.000 0.933 45 K CB 0.033 32.502 32.500 -0.052 0.000 0.717 45 K HN 0.069 nan 8.250 nan 0.000 0.442 46 D N -0.387 119.984 120.400 -0.047 0.000 2.117 46 D HA -0.115 4.527 4.640 0.003 0.000 0.198 46 D C 1.850 178.146 176.300 -0.007 0.000 0.982 46 D CA 0.927 54.915 54.000 -0.019 0.000 0.828 46 D CB -0.117 40.691 40.800 0.013 0.000 0.967 46 D HN -0.063 nan 8.370 nan 0.000 0.464 47 V N 1.218 121.130 119.914 -0.003 0.000 2.270 47 V HA -0.199 3.923 4.120 0.003 0.000 0.245 47 V C 2.516 178.624 176.094 0.022 0.000 1.043 47 V CA 1.052 63.373 62.300 0.036 0.000 1.014 47 V CB -0.368 31.454 31.823 -0.002 0.000 0.645 47 V HN 0.172 nan 8.190 nan 0.000 0.447 48 I N -0.156 120.405 120.570 -0.015 0.000 2.399 48 I HA -0.295 3.877 4.170 0.003 0.000 0.254 48 I C 2.363 178.450 176.117 -0.050 0.000 1.146 48 I CA 1.521 62.812 61.300 -0.015 0.000 1.412 48 I CB -0.450 37.537 38.000 -0.021 0.000 1.076 48 I HN 0.318 nan 8.210 nan 0.000 0.432 49 K N -0.278 120.043 120.400 -0.131 0.000 2.360 49 K HA -0.129 4.193 4.320 0.003 0.000 0.201 49 K C 1.060 177.441 176.600 -0.364 0.000 1.046 49 K CA 0.886 57.016 56.287 -0.261 0.000 0.945 49 K CB -0.126 32.147 32.500 -0.378 0.000 0.750 49 K HN 0.474 nan 8.250 nan 0.000 0.464 50 H N -1.208 117.876 119.070 0.023 0.000 2.528 50 H HA 0.180 4.738 4.556 0.003 0.000 0.282 50 H C 0.186 175.532 175.328 0.031 0.000 1.097 50 H CA -0.482 55.582 56.048 0.027 0.000 1.121 50 H CB -0.021 29.755 29.762 0.023 0.000 1.590 50 H HN 0.056 nan 8.280 nan 0.000 0.553 51 C N 1.206 120.562 119.300 0.093 0.000 2.345 51 C HA 0.597 5.059 4.460 0.003 0.000 0.370 51 C C 0.985 176.026 174.990 0.085 0.000 1.209 51 C CA -0.386 58.686 59.018 0.090 0.000 2.133 51 C CB 1.675 29.455 27.740 0.066 0.000 2.293 51 C HN 0.568 nan 8.230 nan 0.000 0.544 52 T N -1.579 113.045 114.554 0.115 0.000 2.916 52 T HA 0.509 4.861 4.350 0.003 0.000 0.292 52 T C -1.348 173.443 174.700 0.151 0.000 1.064 52 T CA -0.420 61.753 62.100 0.122 0.000 1.011 52 T CB 1.635 70.596 68.868 0.155 0.000 1.152 52 T HN 0.631 nan 8.240 nan 0.000 0.510 53 D N 0.183 120.639 120.400 0.092 0.000 2.329 53 D HA 0.291 4.933 4.640 0.003 0.000 0.232 53 D C -0.983 175.357 176.300 0.066 0.000 1.088 53 D CA -0.221 53.822 54.000 0.073 0.000 0.835 53 D CB 0.444 41.248 40.800 0.007 0.000 1.078 53 D HN 0.547 nan 8.370 nan 0.000 0.495 54 H N 1.762 120.771 119.070 -0.102 0.000 2.473 54 H HA 0.262 4.820 4.556 0.003 0.000 0.327 54 H C 0.093 175.331 175.328 -0.151 0.000 1.105 54 H CA -0.433 55.532 56.048 -0.138 0.000 1.280 54 H CB 1.201 30.814 29.762 -0.248 0.000 1.450 54 H HN 0.212 nan 8.280 nan 0.000 0.492 55 K N 1.411 121.775 120.400 -0.060 0.000 2.412 55 K HA 0.200 4.522 4.320 0.003 0.000 0.281 55 K C 0.688 177.235 176.600 -0.088 0.000 1.027 55 K CA 0.956 57.195 56.287 -0.081 0.000 0.989 55 K CB 0.052 32.508 32.500 -0.074 0.000 0.935 55 K HN 0.992 nan 8.250 nan 0.000 0.475 56 G N 3.661 112.383 108.800 -0.130 0.000 2.176 56 G HA2 -0.225 3.737 3.960 0.003 0.000 0.253 56 G HA3 -0.225 3.737 3.960 0.003 0.000 0.253 56 G C 0.001 174.811 174.900 -0.151 0.000 0.979 56 G CA 0.041 45.061 45.100 -0.134 0.000 0.641 56 G HN 0.583 nan 8.290 nan 0.000 0.530 57 I N 0.434 120.899 120.570 -0.175 0.000 2.418 57 I HA 0.431 4.603 4.170 0.003 0.000 0.287 57 I C 1.284 177.330 176.117 -0.119 0.000 1.008 57 I CA -1.072 60.148 61.300 -0.133 0.000 1.104 57 I CB 1.176 39.045 38.000 -0.218 0.000 1.264 57 I HN -0.056 nan 8.210 nan 0.000 0.438 58 F N 3.032 122.967 119.950 -0.026 0.000 2.075 58 F HA -0.165 4.364 4.527 0.003 0.000 0.297 58 F C 1.359 177.151 175.800 -0.012 0.000 1.113 58 F CA 1.249 59.240 58.000 -0.015 0.000 1.218 58 F CB -0.087 38.909 39.000 -0.006 0.000 0.984 58 F HN 0.462 nan 8.300 nan 0.000 0.472 59 Q N 0.770 120.689 119.800 0.198 0.000 2.354 59 Q HA 0.199 4.541 4.340 0.003 0.000 0.244 59 Q C -2.385 173.646 176.000 0.052 0.000 0.969 59 Q CA -1.759 54.110 55.803 0.111 0.000 0.885 59 Q CB -0.272 28.527 28.738 0.101 0.000 1.241 59 Q HN -0.071 nan 8.270 nan 0.000 0.461 60 P HA 0.044 nan 4.420 nan 0.000 0.276 60 P C -1.005 176.320 177.300 0.041 0.000 1.243 60 P CA -0.137 62.987 63.100 0.041 0.000 0.768 60 P CB 0.678 32.402 31.700 0.040 0.000 0.856 61 V N 5.601 125.529 119.914 0.023 0.000 2.530 61 V HA 0.108 4.230 4.120 0.003 0.000 0.282 61 V C 0.862 176.993 176.094 0.063 0.000 1.048 61 V CA -0.263 62.036 62.300 -0.002 0.000 0.997 61 V CB 0.398 32.100 31.823 -0.201 0.000 0.987 61 V HN 0.389 nan 8.190 nan 0.000 0.477 62 L N 6.513 127.783 121.223 0.079 0.000 2.464 62 L HA 0.312 4.653 4.340 0.003 0.000 0.264 62 L C -2.073 174.840 176.870 0.072 0.000 1.199 62 L CA -1.592 53.301 54.840 0.089 0.000 0.818 62 L CB 0.114 42.247 42.059 0.124 0.000 1.102 62 L HN 0.424 nan 8.230 nan 0.000 0.473 63 P HA -0.012 nan 4.420 nan 0.000 0.266 63 P C -2.417 174.892 177.300 0.015 0.000 1.193 63 P CA -0.561 62.563 63.100 0.040 0.000 0.770 63 P CB -0.208 31.495 31.700 0.004 0.000 0.836 64 P HA 0.056 nan 4.420 nan 0.000 0.271 64 P C -0.125 177.152 177.300 -0.039 0.000 1.218 64 P CA 0.026 63.119 63.100 -0.012 0.000 0.780 64 P CB 0.613 32.316 31.700 0.005 0.000 0.901 65 E N 2.084 122.248 120.200 -0.059 0.000 2.418 65 E HA 0.048 4.399 4.350 0.003 0.000 0.261 65 E C -0.355 176.208 176.600 -0.061 0.000 1.070 65 E CA 0.213 56.571 56.400 -0.071 0.000 0.931 65 E CB 0.376 30.026 29.700 -0.082 0.000 0.954 65 E HN 0.306 nan 8.360 nan 0.000 0.439 66 K N 2.595 122.955 120.400 -0.066 0.000 2.508 66 K HA 0.162 4.484 4.320 0.003 0.000 0.260 66 K C 0.189 176.764 176.600 -0.041 0.000 0.949 66 K CA -0.777 55.482 56.287 -0.046 0.000 0.834 66 K CB 1.664 34.141 32.500 -0.038 0.000 1.365 66 K HN 0.262 nan 8.250 nan 0.000 0.437 67 K N 0.103 120.490 120.400 -0.022 0.000 2.009 67 K HA -0.039 4.282 4.320 0.003 0.000 0.210 67 K C 0.276 176.884 176.600 0.012 0.000 1.049 67 K CA 1.134 57.416 56.287 -0.009 0.000 0.929 67 K CB 0.233 32.734 32.500 0.001 0.000 0.714 67 K HN 0.203 nan 8.250 nan 0.000 0.440 68 V N 3.665 123.594 119.914 0.024 0.000 2.311 68 V HA 0.203 4.325 4.120 0.003 0.000 0.275 68 V C -2.330 173.791 176.094 0.045 0.000 1.022 68 V CA -1.912 60.426 62.300 0.064 0.000 0.830 68 V CB 1.049 32.916 31.823 0.073 0.000 1.012 68 V HN 0.241 nan 8.190 nan 0.000 0.452 69 P HA 0.080 nan 4.420 nan 0.000 0.268 69 P C 0.249 177.550 177.300 0.003 0.000 1.204 69 P CA 0.082 63.106 63.100 -0.127 0.000 0.768 69 P CB 1.030 32.449 31.700 -0.468 0.000 0.842 70 E N 2.807 122.972 120.200 -0.058 0.000 2.413 70 E HA 0.103 4.455 4.350 0.003 0.000 0.203 70 E C -0.022 176.596 176.600 0.030 0.000 0.957 70 E CA -0.063 56.365 56.400 0.048 0.000 0.950 70 E CB 0.128 29.840 29.700 0.020 0.000 0.957 70 E HN 0.357 nan 8.360 nan 0.000 0.497 71 L N 1.618 122.744 121.223 -0.162 0.000 2.307 71 L HA 0.465 4.807 4.340 0.003 0.000 0.284 71 L C -1.295 175.381 176.870 -0.325 0.000 1.023 71 L CA -0.885 53.849 54.840 -0.177 0.000 0.810 71 L CB 0.898 42.811 42.059 -0.242 0.000 1.231 71 L HN 0.137 nan 8.230 nan 0.000 0.423 72 W N 3.671 124.897 121.300 -0.123 0.000 2.936 72 W HA 0.547 5.209 4.660 0.003 0.000 0.338 72 W C -1.027 175.323 176.519 -0.281 0.000 1.121 72 W CA -0.527 56.675 57.345 -0.238 0.000 1.209 72 W CB 1.763 31.016 29.460 -0.346 0.000 1.420 72 W HN 0.101 nan 8.180 nan 0.000 0.516 73 L N 3.177 124.329 121.223 -0.118 0.000 2.305 73 L HA 0.454 4.796 4.340 0.003 0.000 0.284 73 L C -1.443 175.222 176.870 -0.342 0.000 1.013 73 L CA -1.141 53.619 54.840 -0.135 0.000 0.819 73 L CB 0.209 42.225 42.059 -0.071 0.000 1.227 73 L HN 0.345 nan 8.230 nan 0.000 0.417 74 Y N 2.558 122.766 120.300 -0.154 0.000 2.478 74 Y HA 0.404 4.956 4.550 0.003 0.000 0.329 74 Y C 0.401 176.186 175.900 -0.193 0.000 0.967 74 Y CA -0.772 57.143 58.100 -0.308 0.000 1.255 74 Y CB 1.331 39.165 38.460 -1.044 0.000 1.103 74 Y HN 0.576 nan 8.280 nan 0.000 0.497 75 T N 0.003 114.636 114.554 0.132 0.000 2.756 75 T HA 0.329 4.680 4.350 0.003 0.000 0.290 75 T C -0.482 174.374 174.700 0.261 0.000 0.985 75 T CA -0.937 61.302 62.100 0.231 0.000 0.955 75 T CB 1.237 70.282 68.868 0.295 0.000 0.930 75 T HN 0.629 nan 8.240 nan 0.000 0.451 76 E N 3.732 124.091 120.200 0.265 0.000 2.200 76 E HA 0.430 4.781 4.350 0.003 0.000 0.283 76 E C -0.921 175.763 176.600 0.140 0.000 1.015 76 E CA -0.758 55.764 56.400 0.203 0.000 0.819 76 E CB 0.619 30.445 29.700 0.209 0.000 1.081 76 E HN 0.673 nan 8.360 nan 0.000 0.397 77 L N 5.654 126.922 121.223 0.076 0.000 2.298 77 L HA 0.432 4.773 4.340 0.003 0.000 0.284 77 L C -0.423 176.411 176.870 -0.059 0.000 1.013 77 L CA -0.730 54.100 54.840 -0.015 0.000 0.824 77 L CB 1.195 43.252 42.059 -0.003 0.000 1.221 77 L HN 0.481 nan 8.230 nan 0.000 0.418 78 K N 1.453 121.782 120.400 -0.117 0.000 2.397 78 K HA 0.682 5.004 4.320 0.003 0.000 0.253 78 K C -0.208 176.301 176.600 -0.151 0.000 0.932 78 K CA -0.640 55.585 56.287 -0.103 0.000 0.795 78 K CB 2.119 34.581 32.500 -0.063 0.000 1.159 78 K HN 0.525 nan 8.250 nan 0.000 0.424 79 T N 0.161 114.644 114.554 -0.119 0.000 3.057 79 T HA 0.283 4.635 4.350 0.003 0.000 0.312 79 T C 1.042 175.688 174.700 -0.089 0.000 1.227 79 T CA -0.643 61.384 62.100 -0.121 0.000 0.929 79 T CB 0.463 69.270 68.868 -0.101 0.000 1.986 79 T HN 0.668 nan 8.240 nan 0.000 0.579 80 R N 0.113 120.570 120.500 -0.073 0.000 2.280 80 R HA 0.164 4.506 4.340 0.003 0.000 0.195 80 R C 2.000 178.275 176.300 -0.042 0.000 0.935 80 R CA 1.011 57.080 56.100 -0.053 0.000 1.033 80 R CB 0.020 30.293 30.300 -0.046 0.000 0.964 80 R HN 0.878 nan 8.270 nan 0.000 0.489 81 T N -4.496 110.031 114.554 -0.045 0.000 2.964 81 T HA 0.232 4.584 4.350 0.003 0.000 0.249 81 T C 0.794 175.474 174.700 -0.033 0.000 1.000 81 T CA -0.258 61.821 62.100 -0.035 0.000 0.992 81 T CB 0.749 69.597 68.868 -0.034 0.000 1.087 81 T HN -0.034 nan 8.240 nan 0.000 0.489 82 S N 0.146 115.822 115.700 -0.040 0.000 2.880 82 S HA 0.798 5.270 4.470 0.003 0.000 0.308 82 S C -1.712 172.865 174.600 -0.040 0.000 1.195 82 S CA 0.067 58.246 58.200 -0.034 0.000 0.866 82 S CB 1.509 64.691 63.200 -0.029 0.000 1.254 82 S HN 0.982 nan 8.310 nan 0.000 0.571 83 S N 0.126 115.808 115.700 -0.030 0.000 2.627 83 S HA 0.700 5.172 4.470 0.003 0.000 0.268 83 S C -1.448 173.147 174.600 -0.008 0.000 1.130 83 S CA -0.695 57.489 58.200 -0.027 0.000 0.819 83 S CB 0.495 63.684 63.200 -0.019 0.000 1.100 83 S HN 1.403 nan 8.310 nan 0.000 0.465 84 I N -1.895 118.679 120.570 0.006 0.000 3.006 84 I HA 0.821 4.993 4.170 0.003 0.000 0.306 84 I C -1.379 174.779 176.117 0.069 0.000 1.250 84 I CA -0.813 60.511 61.300 0.040 0.000 0.996 84 I CB 2.189 40.217 38.000 0.047 0.000 1.261 84 I HN 0.591 nan 8.210 nan 0.000 0.442 85 T N 4.798 119.395 114.554 0.071 0.000 2.792 85 T HA 0.562 4.914 4.350 0.003 0.000 0.280 85 T C -0.262 174.602 174.700 0.273 0.000 0.990 85 T CA -0.453 61.738 62.100 0.152 0.000 0.960 85 T CB 1.296 70.247 68.868 0.138 0.000 0.939 85 T HN 0.364 nan 8.240 nan 0.000 0.439 86 L N 2.460 123.866 121.223 0.304 0.000 2.326 86 L HA 0.642 4.984 4.340 0.003 0.000 0.278 86 L C 0.543 177.632 176.870 0.365 0.000 1.092 86 L CA -0.890 54.155 54.840 0.341 0.000 0.810 86 L CB 0.875 43.083 42.059 0.249 0.000 1.153 86 L HN 0.681 nan 8.230 nan 0.000 0.439 87 A N 5.876 128.938 122.820 0.403 0.000 2.654 87 A HA 0.600 4.922 4.320 0.003 0.000 0.345 87 A C -0.360 177.410 177.584 0.309 0.000 1.368 87 A CA -0.365 51.804 52.037 0.220 0.000 0.895 87 A CB -0.269 18.840 19.000 0.181 0.000 1.143 87 A HN 0.636 nan 8.150 nan 0.000 0.490 88 I N 2.894 123.558 120.570 0.158 0.000 2.336 88 I HA 0.301 4.473 4.170 0.003 0.000 0.292 88 I C 0.655 176.742 176.117 -0.050 0.000 0.991 88 I CA -0.633 60.731 61.300 0.107 0.000 1.227 88 I CB 1.445 39.462 38.000 0.030 0.000 1.366 88 I HN 0.694 nan 8.210 nan 0.000 0.466 89 R N 5.758 126.098 120.500 -0.267 0.000 2.248 89 R HA 0.326 4.668 4.340 0.003 0.000 0.328 89 R C 0.399 176.491 176.300 -0.347 0.000 1.067 89 R CA -0.487 55.175 56.100 -0.729 0.000 0.924 89 R CB 0.843 30.636 30.300 -0.844 0.000 1.013 89 R HN 0.702 nan 8.270 nan 0.000 0.454 90 M N 1.987 121.387 119.600 -0.333 0.000 2.149 90 M HA -0.198 4.283 4.480 0.003 0.000 0.261 90 M C 1.170 177.419 176.300 -0.084 0.000 1.064 90 M CA 2.028 57.237 55.300 -0.152 0.000 1.102 90 M CB -0.120 32.411 32.600 -0.115 0.000 1.369 90 M HN 0.823 nan 8.290 nan 0.000 0.408 91 D N -0.407 119.914 120.400 -0.132 0.000 2.350 91 D HA -0.145 4.497 4.640 0.003 0.000 0.216 91 D C 0.210 176.532 176.300 0.037 0.000 0.968 91 D CA 1.204 55.171 54.000 -0.055 0.000 0.894 91 D CB -0.667 40.069 40.800 -0.106 0.000 0.909 91 D HN 0.565 nan 8.370 nan 0.000 0.520 92 N N -0.348 118.390 118.700 0.064 0.000 2.381 92 N HA 0.121 4.862 4.740 0.003 0.000 0.257 92 N C 0.161 175.774 175.510 0.173 0.000 1.409 92 N CA -0.499 52.709 53.050 0.262 0.000 0.836 92 N CB -0.364 38.244 38.487 0.202 0.000 1.384 92 N HN 0.025 nan 8.380 nan 0.000 0.490 93 L N 0.334 121.575 121.223 0.030 0.000 3.678 93 L HA -0.297 4.045 4.340 0.003 0.000 0.425 93 L C -1.200 175.647 176.870 -0.038 0.000 1.240 93 L CA 0.760 55.546 54.840 -0.090 0.000 0.876 93 L CB -1.128 40.750 42.059 -0.301 0.000 1.766 93 L HN 0.585 nan 8.230 nan 0.000 0.917 94 Y N 0.254 120.502 120.300 -0.087 0.000 2.338 94 Y HA 0.520 5.072 4.550 0.003 0.000 0.333 94 Y C -0.124 175.811 175.900 0.058 0.000 0.968 94 Y CA -1.274 56.807 58.100 -0.032 0.000 1.123 94 Y CB 1.446 39.893 38.460 -0.021 0.000 1.165 94 Y HN 0.099 nan 8.280 nan 0.000 0.452 95 L N 7.119 128.169 121.223 -0.290 0.000 2.477 95 L HA 0.146 4.488 4.340 0.003 0.000 0.272 95 L C -0.273 176.762 176.870 0.274 0.000 1.157 95 L CA 0.629 55.493 54.840 0.039 0.000 0.889 95 L CB 0.844 42.967 42.059 0.106 0.000 1.158 95 L HN 0.783 nan 8.230 nan 0.000 0.473 96 V N 4.605 124.802 119.914 0.472 0.000 2.795 96 V HA 0.504 4.626 4.120 0.003 0.000 0.243 96 V C 1.071 177.449 176.094 0.473 0.000 1.069 96 V CA 0.956 63.623 62.300 0.612 0.000 1.089 96 V CB -0.099 32.102 31.823 0.629 0.000 0.756 96 V HN 0.982 nan 8.190 nan 0.000 0.471 97 G N -0.316 108.692 108.800 0.347 0.000 2.554 97 G HA2 0.565 4.527 3.960 0.003 0.000 0.306 97 G HA3 0.565 4.527 3.960 0.003 0.000 0.306 97 G C -1.886 173.285 174.900 0.451 0.000 1.320 97 G CA -0.196 45.045 45.100 0.235 0.000 0.800 97 G HN 0.261 nan 8.290 nan 0.000 0.481 98 F N -1.376 118.776 119.950 0.337 0.000 2.654 98 F HA 0.870 5.399 4.527 0.003 0.000 0.308 98 F C -0.800 175.017 175.800 0.029 0.000 1.108 98 F CA -1.417 56.735 58.000 0.254 0.000 0.957 98 F CB 1.893 40.952 39.000 0.099 0.000 1.309 98 F HN 0.633 nan 8.300 nan 0.000 0.446 99 R N 1.688 121.950 120.500 -0.396 0.000 2.460 99 R HA 0.637 4.979 4.340 0.003 0.000 0.303 99 R C -0.623 175.529 176.300 -0.247 0.000 0.968 99 R CA -0.256 55.284 56.100 -0.934 0.000 0.889 99 R CB 1.650 30.815 30.300 -1.891 0.000 1.123 99 R HN 1.026 nan 8.270 nan 0.000 0.455 100 T N 1.240 115.693 114.554 -0.168 0.000 2.902 100 T HA 0.320 4.671 4.350 0.003 0.000 0.280 100 T C -1.909 172.747 174.700 -0.074 0.000 0.992 100 T CA -1.798 60.314 62.100 0.020 0.000 1.015 100 T CB 1.509 70.453 68.868 0.125 0.000 1.044 100 T HN 0.386 nan 8.240 nan 0.000 0.520 101 P HA 0.028 nan 4.420 nan 0.000 0.218 101 P C 1.597 178.865 177.300 -0.053 0.000 1.148 101 P CA 1.055 64.131 63.100 -0.040 0.000 0.822 101 P CB -0.349 31.341 31.700 -0.017 0.000 0.784 102 G N -1.479 107.297 108.800 -0.040 0.000 2.776 102 G HA2 0.161 4.123 3.960 0.003 0.000 0.209 102 G HA3 0.161 4.123 3.960 0.003 0.000 0.209 102 G C 1.093 175.941 174.900 -0.088 0.000 1.145 102 G CA 0.437 45.510 45.100 -0.046 0.000 0.791 102 G HN 0.430 nan 8.290 nan 0.000 0.530 103 G N -1.411 107.303 108.800 -0.143 0.000 2.136 103 G HA2 -0.229 3.733 3.960 0.003 0.000 0.242 103 G HA3 -0.229 3.733 3.960 0.003 0.000 0.242 103 G C 0.134 174.870 174.900 -0.273 0.000 0.989 103 G CA 0.122 45.096 45.100 -0.210 0.000 0.682 103 G HN 0.726 nan 8.290 nan 0.000 0.522 104 V N 0.151 119.900 119.914 -0.275 0.000 2.407 104 V HA 0.572 4.694 4.120 0.003 0.000 0.278 104 V C 0.317 176.118 176.094 -0.487 0.000 1.037 104 V CA -0.613 61.483 62.300 -0.340 0.000 0.900 104 V CB 0.852 32.511 31.823 -0.274 0.000 0.983 104 V HN 0.293 nan 8.190 nan 0.000 0.459 105 W N 3.916 124.921 121.300 -0.492 0.000 2.351 105 W HA 0.525 5.186 4.660 0.003 0.000 0.311 105 W C -0.583 175.482 176.519 -0.757 0.000 1.168 105 W CA -0.277 56.768 57.345 -0.499 0.000 1.200 105 W CB 1.137 30.358 29.460 -0.397 0.000 1.221 105 W HN 0.540 nan 8.180 nan 0.000 0.519 106 W N 3.133 124.204 121.300 -0.382 0.000 2.587 106 W HA 0.401 5.062 4.660 0.003 0.000 0.324 106 W C -0.269 176.036 176.519 -0.356 0.000 1.040 106 W CA -0.886 56.176 57.345 -0.471 0.000 1.222 106 W CB 1.371 30.351 29.460 -0.800 0.000 1.381 106 W HN 0.174 nan 8.180 nan 0.000 0.483 107 E N 2.733 122.931 120.200 -0.003 0.000 2.222 107 E HA 0.403 4.755 4.350 0.003 0.000 0.267 107 E C -1.059 175.699 176.600 0.264 0.000 0.884 107 E CA -0.902 55.536 56.400 0.063 0.000 0.764 107 E CB 1.279 30.956 29.700 -0.038 0.000 1.169 107 E HN 0.309 nan 8.360 nan 0.000 0.413 108 F N 2.675 122.796 119.950 0.285 0.000 2.572 108 F HA 0.337 4.865 4.527 0.002 0.000 0.370 108 F C 1.372 177.418 175.800 0.411 0.000 1.103 108 F CA 1.841 59.982 58.000 0.235 0.000 1.286 108 F CB 0.889 40.050 39.000 0.267 0.000 1.105 108 F HN 0.737 nan 8.300 nan 0.000 0.583 109 G N 2.822 111.894 108.800 0.452 0.000 2.298 109 G HA2 0.240 4.202 3.960 0.003 0.000 0.309 109 G HA3 0.240 4.202 3.960 0.003 0.000 0.309 109 G C -1.738 173.076 174.900 -0.143 0.000 1.279 109 G CA -0.709 44.454 45.100 0.105 0.000 1.042 109 G HN 0.751 nan 8.290 nan 0.000 0.480 110 K N -0.767 119.095 120.400 -0.896 0.000 2.578 110 K HA 0.486 4.808 4.320 0.003 0.000 0.287 110 K C -1.641 174.196 176.600 -1.272 0.000 1.010 110 K CA -0.990 54.837 56.287 -0.767 0.000 0.889 110 K CB 1.211 33.547 32.500 -0.273 0.000 1.514 110 K HN 0.398 nan 8.250 nan 0.000 0.424 111 D N 0.584 120.632 120.400 -0.587 0.000 2.570 111 D HA 0.105 4.747 4.640 0.003 0.000 0.243 111 D C 1.091 177.218 176.300 -0.288 0.000 1.171 111 D CA 2.601 56.426 54.000 -0.291 0.000 0.879 111 D CB 0.437 41.218 40.800 -0.032 0.000 1.143 111 D HN 0.865 nan 8.370 nan 0.000 0.511 112 G N 2.750 111.423 108.800 -0.211 0.000 2.253 112 G HA2 -0.205 3.757 3.960 0.003 0.000 0.209 112 G HA3 -0.205 3.757 3.960 0.003 0.000 0.209 112 G C 0.233 175.017 174.900 -0.194 0.000 0.997 112 G CA -0.311 44.702 45.100 -0.146 0.000 0.640 112 G HN 0.494 nan 8.290 nan 0.000 0.496 113 D N 0.873 121.011 120.400 -0.438 0.000 2.411 113 D HA 0.567 5.209 4.640 0.003 0.000 0.251 113 D C 0.406 176.717 176.300 0.019 0.000 1.201 113 D CA 0.459 54.231 54.000 -0.380 0.000 0.996 113 D CB 0.776 41.044 40.800 -0.886 0.000 1.101 113 D HN 0.052 nan 8.370 nan 0.000 0.504 114 T N 0.236 114.880 114.554 0.149 0.000 2.799 114 T HA 0.222 4.574 4.350 0.003 0.000 0.286 114 T C -0.174 174.764 174.700 0.397 0.000 0.973 114 T CA -0.344 61.902 62.100 0.243 0.000 1.035 114 T CB 0.237 69.192 68.868 0.146 0.000 0.932 114 T HN 0.177 nan 8.240 nan 0.000 0.469 115 H N 1.961 121.204 119.070 0.288 0.000 2.722 115 H HA 0.204 4.762 4.556 0.003 0.000 0.328 115 H C 0.989 176.325 175.328 0.012 0.000 1.067 115 H CA -0.340 55.685 56.048 -0.038 0.000 1.447 115 H CB 0.744 30.324 29.762 -0.304 0.000 1.469 115 H HN 0.493 nan 8.280 nan 0.000 0.544 116 L N 3.015 124.341 121.223 0.172 0.000 2.354 116 L HA 0.133 4.475 4.340 0.003 0.000 0.212 116 L C 0.147 177.001 176.870 -0.026 0.000 1.091 116 L CA 0.333 55.283 54.840 0.183 0.000 0.828 116 L CB 0.183 42.460 42.059 0.364 0.000 0.973 116 L HN 0.413 nan 8.230 nan 0.000 0.461 117 L N -0.339 120.762 121.223 -0.203 0.000 2.357 117 L HA 0.453 4.795 4.340 0.003 0.000 0.273 117 L C 0.650 177.213 176.870 -0.512 0.000 1.080 117 L CA -0.436 54.085 54.840 -0.531 0.000 0.803 117 L CB 1.082 42.745 42.059 -0.660 0.000 1.174 117 L HN -0.054 nan 8.230 nan 0.000 0.443 118 G N -0.673 107.777 108.800 -0.582 0.000 2.671 118 G HA2 0.374 4.336 3.960 0.003 0.000 0.275 118 G HA3 0.374 4.336 3.960 0.003 0.000 0.275 118 G C -0.525 174.093 174.900 -0.471 0.000 1.368 118 G CA -0.266 44.571 45.100 -0.438 0.000 1.044 118 G HN 0.723 nan 8.290 nan 0.000 0.543 119 D N -0.677 119.545 120.400 -0.297 0.000 2.809 119 D HA -0.168 4.474 4.640 0.003 0.000 0.234 119 D C 0.082 176.272 176.300 -0.183 0.000 1.111 119 D CA 1.088 54.978 54.000 -0.183 0.000 0.726 119 D CB -1.699 39.058 40.800 -0.072 0.000 1.089 119 D HN 0.729 nan 8.370 nan 0.000 0.436 120 N N -1.193 117.352 118.700 -0.258 0.000 2.641 120 N HA -0.159 4.583 4.740 0.003 0.000 0.267 120 N C -2.266 173.003 175.510 -0.401 0.000 1.087 120 N CA 0.414 53.287 53.050 -0.296 0.000 0.731 120 N CB -0.121 38.246 38.487 -0.199 0.000 0.886 120 N HN 0.335 nan 8.380 nan 0.000 0.547 121 P HA 0.236 nan 4.420 nan 0.000 0.276 121 P C -0.571 176.253 177.300 -0.794 0.000 1.261 121 P CA -0.033 62.641 63.100 -0.710 0.000 0.800 121 P CB 1.009 32.182 31.700 -0.879 0.000 1.066 122 R N -0.194 119.890 120.500 -0.693 0.000 2.750 122 R HA 0.391 4.733 4.340 0.003 0.000 0.281 122 R C -0.720 175.476 176.300 -0.173 0.000 0.972 122 R CA -0.521 55.270 56.100 -0.515 0.000 0.912 122 R CB 1.330 31.068 30.300 -0.937 0.000 1.187 122 R HN 0.497 nan 8.270 nan 0.000 0.464 123 W N 2.139 123.555 121.300 0.193 0.000 2.251 123 W HA 0.202 4.864 4.660 0.003 0.000 0.329 123 W C 1.164 177.843 176.519 0.266 0.000 1.234 123 W CA -0.529 56.937 57.345 0.203 0.000 1.228 123 W CB 0.540 30.070 29.460 0.117 0.000 1.135 123 W HN 0.447 nan 8.180 nan 0.000 0.576 124 L N 2.751 124.184 121.223 0.349 0.000 2.418 124 L HA 0.117 4.459 4.340 0.003 0.000 0.218 124 L C 1.825 178.677 176.870 -0.031 0.000 1.125 124 L CA 0.984 55.815 54.840 -0.014 0.000 0.835 124 L CB -0.488 41.181 42.059 -0.649 0.000 0.953 124 L HN 0.987 nan 8.230 nan 0.000 0.454 125 G N 0.332 109.206 108.800 0.123 0.000 2.141 125 G HA2 -0.302 3.660 3.960 0.003 0.000 0.242 125 G HA3 -0.302 3.660 3.960 0.003 0.000 0.242 125 G C 0.048 175.129 174.900 0.303 0.000 0.982 125 G CA 0.221 45.442 45.100 0.202 0.000 0.662 125 G HN 0.347 nan 8.290 nan 0.000 0.527 126 F N -2.378 117.717 119.950 0.242 0.000 2.703 126 F HA 0.716 5.245 4.527 0.003 0.000 0.308 126 F C 0.292 176.287 175.800 0.324 0.000 1.126 126 F CA -1.147 56.985 58.000 0.219 0.000 0.959 126 F CB 0.293 39.412 39.000 0.199 0.000 1.297 126 F HN 0.499 nan 8.300 nan 0.000 0.441 127 G N -0.369 108.671 108.800 0.401 0.000 2.616 127 G HA2 0.456 4.417 3.960 0.003 0.000 0.268 127 G HA3 0.456 4.417 3.960 0.003 0.000 0.268 127 G C 0.045 174.938 174.900 -0.012 0.000 1.213 127 G CA -0.508 44.724 45.100 0.220 0.000 0.926 127 G HN 1.393 nan 8.290 nan 0.000 0.523 128 G N -0.276 108.154 108.800 -0.616 0.000 4.804 128 G HA2 0.496 4.458 3.960 0.003 0.000 0.310 128 G HA3 0.496 4.458 3.960 0.003 0.000 0.310 128 G C 0.310 174.923 174.900 -0.478 0.000 1.389 128 G CA -0.492 43.748 45.100 -1.432 0.000 1.106 128 G HN 0.474 nan 8.290 nan 0.000 0.595 129 R N -0.880 119.503 120.500 -0.196 0.000 2.856 129 R HA 0.453 4.795 4.340 0.003 0.000 0.258 129 R C 0.191 176.436 176.300 -0.093 0.000 1.066 129 R CA -0.893 55.131 56.100 -0.127 0.000 1.045 129 R CB 0.911 31.209 30.300 -0.002 0.000 1.178 129 R HN 0.124 nan 8.270 nan 0.000 0.499 130 Y N 0.827 121.151 120.300 0.040 0.000 2.497 130 Y HA -0.185 4.367 4.550 0.003 0.000 0.292 130 Y C 2.748 178.663 175.900 0.025 0.000 1.137 130 Y CA 1.374 59.492 58.100 0.030 0.000 1.285 130 Y CB -0.976 37.507 38.460 0.038 0.000 0.991 130 Y HN 0.772 nan 8.280 nan 0.000 0.556 131 Q N 0.809 120.702 119.800 0.156 0.000 1.948 131 Q HA -0.187 4.155 4.340 0.003 0.000 0.205 131 Q C 1.757 177.801 176.000 0.074 0.000 0.992 131 Q CA 2.058 57.918 55.803 0.095 0.000 0.849 131 Q CB -1.078 27.702 28.738 0.070 0.000 0.918 131 Q HN 0.522 nan 8.270 nan 0.000 0.421 132 D N 0.084 120.525 120.400 0.068 0.000 2.264 132 D HA -0.025 4.617 4.640 0.003 0.000 0.208 132 D C 1.886 178.211 176.300 0.041 0.000 0.966 132 D CA 1.102 55.147 54.000 0.075 0.000 0.864 132 D CB 0.160 41.042 40.800 0.137 0.000 0.933 132 D HN 0.508 nan 8.370 nan 0.000 0.499 133 L N 0.145 121.405 121.223 0.060 0.000 2.298 133 L HA 0.164 4.505 4.340 0.003 0.000 0.209 133 L C 2.038 178.925 176.870 0.029 0.000 1.084 133 L CA 0.551 55.420 54.840 0.048 0.000 0.816 133 L CB 0.133 42.268 42.059 0.128 0.000 0.967 133 L HN 0.018 nan 8.230 nan 0.000 0.460 134 I N -4.919 115.688 120.570 0.061 0.000 4.390 134 I HA 0.508 4.680 4.170 0.003 0.000 0.334 134 I C 0.921 177.053 176.117 0.026 0.000 1.379 134 I CA 0.006 61.328 61.300 0.036 0.000 1.197 134 I CB 0.267 38.296 38.000 0.049 0.000 1.396 134 I HN 0.140 nan 8.210 nan 0.000 0.511 135 G N 4.135 112.955 108.800 0.034 0.000 2.531 135 G HA2 -0.410 3.551 3.960 0.003 0.000 0.274 135 G HA3 -0.410 3.551 3.960 0.003 0.000 0.274 135 G C 0.192 175.112 174.900 0.033 0.000 1.159 135 G CA 0.843 45.959 45.100 0.027 0.000 0.969 135 G HN 0.757 nan 8.290 nan 0.000 0.554 136 N N 0.719 119.429 118.700 0.018 0.000 2.314 136 N HA 0.227 4.969 4.740 0.003 0.000 0.200 136 N C 0.666 176.176 175.510 0.000 0.000 1.135 136 N CA 0.644 53.703 53.050 0.014 0.000 0.835 136 N CB 0.369 38.862 38.487 0.010 0.000 0.989 136 N HN 0.745 nan 8.380 nan 0.000 0.478 137 K N 0.076 120.474 120.400 -0.004 0.000 2.276 137 K HA 0.275 4.597 4.320 0.003 0.000 0.259 137 K C 0.596 177.171 176.600 -0.043 0.000 1.001 137 K CA -0.110 56.165 56.287 -0.021 0.000 0.927 137 K CB 0.455 32.943 32.500 -0.020 0.000 0.969 137 K HN 0.302 nan 8.250 nan 0.000 0.490 138 G N 0.876 109.643 108.800 -0.056 0.000 2.448 138 G HA2 0.211 4.173 3.960 0.003 0.000 0.285 138 G HA3 0.211 4.173 3.960 0.003 0.000 0.285 138 G C 0.636 175.462 174.900 -0.123 0.000 1.176 138 G CA -0.618 44.430 45.100 -0.087 0.000 0.852 138 G HN 0.410 nan 8.290 nan 0.000 0.530 139 L N 0.829 121.937 121.223 -0.192 0.000 2.353 139 L HA -0.060 4.282 4.340 0.003 0.000 0.220 139 L C 2.942 179.730 176.870 -0.136 0.000 1.133 139 L CA 1.398 56.100 54.840 -0.231 0.000 0.798 139 L CB -0.253 41.602 42.059 -0.340 0.000 0.922 139 L HN 0.792 nan 8.230 nan 0.000 0.445 140 E N -0.802 119.335 120.200 -0.104 0.000 2.265 140 E HA -0.231 4.121 4.350 0.003 0.000 0.196 140 E C 1.797 178.364 176.600 -0.055 0.000 0.996 140 E CA 1.638 57.995 56.400 -0.072 0.000 0.832 140 E CB -0.840 28.824 29.700 -0.059 0.000 0.756 140 E HN 0.595 nan 8.360 nan 0.000 0.491 141 T N -0.846 113.675 114.554 -0.056 0.000 2.995 141 T HA 0.054 4.406 4.350 0.003 0.000 0.269 141 T C 1.078 175.758 174.700 -0.034 0.000 1.091 141 T CA 0.234 62.310 62.100 -0.040 0.000 1.128 141 T CB -0.310 68.536 68.868 -0.036 0.000 0.891 141 T HN -0.024 nan 8.240 nan 0.000 0.492 142 V N 3.049 122.940 119.914 -0.040 0.000 2.427 142 V HA 0.259 4.381 4.120 0.003 0.000 0.268 142 V C 0.499 176.580 176.094 -0.022 0.000 1.046 142 V CA -0.407 61.879 62.300 -0.023 0.000 0.970 142 V CB 0.542 32.357 31.823 -0.014 0.000 1.001 142 V HN 0.415 nan 8.190 nan 0.000 0.476 143 T N 7.944 122.486 114.554 -0.020 0.000 2.856 143 T HA 0.634 4.986 4.350 0.003 0.000 0.292 143 T C 0.031 174.715 174.700 -0.027 0.000 0.980 143 T CA -0.117 61.968 62.100 -0.025 0.000 1.091 143 T CB 0.795 69.646 68.868 -0.029 0.000 0.936 143 T HN 0.523 nan 8.240 nan 0.000 0.503 144 M N 1.263 120.841 119.600 -0.035 0.000 2.788 144 M HA 0.769 5.251 4.480 0.003 0.000 0.291 144 M C 0.325 176.563 176.300 -0.103 0.000 1.213 144 M CA -0.784 54.491 55.300 -0.041 0.000 0.768 144 M CB 2.271 34.865 32.600 -0.010 0.000 1.766 144 M HN 0.881 nan 8.290 nan 0.000 0.460 145 G N 0.097 108.803 108.800 -0.157 0.000 2.392 145 G HA2 -0.059 3.903 3.960 0.003 0.000 0.677 145 G HA3 -0.059 3.903 3.960 0.003 0.000 0.677 145 G C -0.379 174.095 174.900 -0.709 0.000 1.334 145 G CA -0.273 44.559 45.100 -0.446 0.000 0.961 145 G HN 0.840 nan 8.290 nan 0.000 0.616 146 R N 0.030 119.657 120.500 -1.456 0.000 2.119 146 R HA -0.139 4.203 4.340 0.003 0.000 0.246 146 R C 2.973 179.027 176.300 -0.411 0.000 1.146 146 R CA 3.220 58.695 56.100 -1.041 0.000 0.962 146 R CB -0.482 29.299 30.300 -0.864 0.000 0.863 146 R HN 1.067 nan 8.270 nan 0.000 0.442 147 A N 0.787 123.410 122.820 -0.328 0.000 1.873 147 A HA -0.136 4.186 4.320 0.003 0.000 0.215 147 A C 1.935 179.425 177.584 -0.157 0.000 1.186 147 A CA 1.360 53.279 52.037 -0.196 0.000 0.616 147 A CB -0.406 18.498 19.000 -0.160 0.000 0.823 147 A HN 0.326 nan 8.150 nan 0.000 0.442 148 E N -0.512 119.593 120.200 -0.158 0.000 2.058 148 E HA -0.254 4.098 4.350 0.003 0.000 0.194 148 E C 2.006 178.556 176.600 -0.083 0.000 0.997 148 E CA 1.582 57.919 56.400 -0.104 0.000 0.801 148 E CB -0.542 29.106 29.700 -0.088 0.000 0.746 148 E HN 0.735 nan 8.360 nan 0.000 0.450 149 M N 0.543 120.093 119.600 -0.084 0.000 2.108 149 M HA -0.169 4.313 4.480 0.003 0.000 0.261 149 M C 1.999 178.256 176.300 -0.072 0.000 1.066 149 M CA 1.711 56.995 55.300 -0.028 0.000 1.107 149 M CB -0.107 32.533 32.600 0.067 0.000 1.356 149 M HN 0.011 nan 8.290 nan 0.000 0.406 150 T N 0.346 114.835 114.554 -0.109 0.000 2.708 150 T HA -0.116 4.236 4.350 0.003 0.000 0.266 150 T C 1.777 176.421 174.700 -0.093 0.000 1.037 150 T CA 1.447 63.479 62.100 -0.112 0.000 1.146 150 T CB -0.311 68.484 68.868 -0.121 0.000 0.865 150 T HN 0.461 nan 8.240 nan 0.000 0.435 151 R N 0.938 121.385 120.500 -0.088 0.000 2.081 151 R HA 0.005 4.347 4.340 0.003 0.000 0.235 151 R C 2.860 179.114 176.300 -0.077 0.000 1.131 151 R CA 1.310 57.364 56.100 -0.076 0.000 0.960 151 R CB -0.550 29.707 30.300 -0.071 0.000 0.856 151 R HN 0.377 nan 8.270 nan 0.000 0.436 152 A N 0.741 123.515 122.820 -0.077 0.000 1.883 152 A HA -0.137 4.185 4.320 0.003 0.000 0.217 152 A C 2.389 179.900 177.584 -0.121 0.000 1.186 152 A CA 1.586 53.569 52.037 -0.089 0.000 0.624 152 A CB -0.650 18.308 19.000 -0.070 0.000 0.822 152 A HN 0.119 nan 8.150 nan 0.000 0.444 153 V N 0.770 120.620 119.914 -0.108 0.000 2.255 153 V HA -0.337 3.784 4.120 0.003 0.000 0.247 153 V C 2.193 178.228 176.094 -0.098 0.000 1.051 153 V CA 2.412 64.643 62.300 -0.114 0.000 1.018 153 V CB -1.271 30.495 31.823 -0.094 0.000 0.641 153 V HN 0.667 nan 8.190 nan 0.000 0.445 154 N N -0.226 118.425 118.700 -0.081 0.000 2.104 154 N HA -0.199 4.543 4.740 0.003 0.000 0.190 154 N C 1.632 177.107 175.510 -0.057 0.000 1.024 154 N CA 1.483 54.496 53.050 -0.062 0.000 0.853 154 N CB -0.149 38.303 38.487 -0.058 0.000 1.008 154 N HN 0.545 nan 8.380 nan 0.000 0.424 155 D N 0.906 121.263 120.400 -0.070 0.000 2.097 155 D HA -0.068 4.574 4.640 0.003 0.000 0.197 155 D C 2.017 178.272 176.300 -0.075 0.000 0.984 155 D CA 0.805 54.766 54.000 -0.065 0.000 0.826 155 D CB -0.024 40.735 40.800 -0.069 0.000 0.973 155 D HN 0.231 nan 8.370 nan 0.000 0.460 156 L N 0.955 122.097 121.223 -0.136 0.000 2.191 156 L HA -0.132 4.210 4.340 0.003 0.000 0.212 156 L C 2.528 179.395 176.870 -0.005 0.000 1.103 156 L CA 0.596 55.319 54.840 -0.195 0.000 0.769 156 L CB -0.254 41.457 42.059 -0.580 0.000 0.908 156 L HN -0.032 nan 8.230 nan 0.000 0.438 157 A N -0.100 122.714 122.820 -0.010 0.000 2.014 157 A HA -0.129 4.192 4.320 0.003 0.000 0.218 157 A C 1.846 179.467 177.584 0.062 0.000 1.163 157 A CA 1.073 53.140 52.037 0.050 0.000 0.652 157 A CB -0.160 18.843 19.000 0.005 0.000 0.808 157 A HN 0.288 nan 8.150 nan 0.000 0.449 158 K N -0.010 120.409 120.400 0.031 0.000 2.684 158 K HA 0.127 4.449 4.320 0.003 0.000 0.215 158 K C 0.046 176.669 176.600 0.038 0.000 1.073 158 K CA -0.090 56.215 56.287 0.031 0.000 1.197 158 K CB 0.179 32.682 32.500 0.006 0.000 0.955 158 K HN 0.358 nan 8.250 nan 0.000 0.473 159 K N 1.497 121.936 120.400 0.065 0.000 2.276 159 K HA 0.124 4.446 4.320 0.003 0.000 0.285 159 K C 0.216 176.899 176.600 0.139 0.000 1.062 159 K CA -0.150 56.145 56.287 0.013 0.000 0.918 159 K CB 0.588 33.024 32.500 -0.106 0.000 1.055 159 K HN -0.124 nan 8.250 nan 0.000 0.477 160 K N 2.148 122.618 120.400 0.116 0.000 2.529 160 K HA 0.080 4.402 4.320 0.003 0.000 0.215 160 K C 0.078 176.852 176.600 0.290 0.000 1.286 160 K CA -0.051 56.388 56.287 0.253 0.000 0.997 160 K CB 1.303 33.891 32.500 0.146 0.000 1.063 160 K HN 0.538 nan 8.250 nan 0.000 0.590 161 K N 0.919 121.385 120.400 0.110 0.000 2.123 161 K HA 0.770 5.092 4.320 0.003 0.000 0.248 161 K C 0.162 176.789 176.600 0.044 0.000 0.969 161 K CA -0.058 56.297 56.287 0.114 0.000 0.882 161 K CB 0.466 nan 32.500 nan 0.000 1.080 161 K HN 0.086 nan 8.250 nan 0.000 0.441 191 Q N -0.577 119.236 119.800 0.021 0.000 2.907 191 Q HA 0.734 5.076 4.340 0.003 0.000 0.310 191 Q C -1.346 174.651 176.000 -0.005 0.000 0.861 191 Q CA -0.262 55.549 55.803 0.013 0.000 0.769 191 Q CB 0.365 29.102 28.738 -0.002 0.000 1.465 191 Q HN 0.524 nan 8.270 nan 0.000 0.449 192 A N 0.228 123.018 122.820 -0.050 0.000 2.969 192 A HA 0.427 4.749 4.320 0.003 0.000 0.328 192 A C -0.450 177.081 177.584 -0.088 0.000 1.355 192 A CA -0.346 51.633 52.037 -0.098 0.000 1.018 192 A CB -0.682 18.123 19.000 -0.326 0.000 1.159 192 A HN 0.703 nan 8.150 nan 0.000 0.505 193 D N 0.382 120.753 120.400 -0.048 0.000 2.378 193 D HA -0.089 4.553 4.640 0.003 0.000 0.227 193 D C 2.087 178.370 176.300 -0.029 0.000 1.012 193 D CA 1.793 55.769 54.000 -0.039 0.000 0.905 193 D CB 0.342 41.122 40.800 -0.032 0.000 0.895 193 D HN 0.580 nan 8.370 nan 0.000 0.532 194 T N -2.103 112.443 114.554 -0.013 0.000 3.043 194 T HA -0.019 4.333 4.350 0.003 0.000 0.263 194 T C 1.685 176.437 174.700 0.087 0.000 1.094 194 T CA 0.625 62.744 62.100 0.032 0.000 1.127 194 T CB 0.042 68.958 68.868 0.081 0.000 0.905 194 T HN -0.020 nan 8.240 nan 0.000 0.490 195 K N 1.128 121.518 120.400 -0.017 0.000 2.103 195 K HA -0.011 4.311 4.320 0.003 0.000 0.204 195 K C 2.777 179.399 176.600 0.037 0.000 1.052 195 K CA 1.385 57.646 56.287 -0.044 0.000 0.945 195 K CB -0.261 32.052 32.500 -0.312 0.000 0.722 195 K HN 0.468 nan 8.250 nan 0.000 0.443 196 S N 1.220 116.917 115.700 -0.005 0.000 2.383 196 S HA -0.111 4.361 4.470 0.003 0.000 0.227 196 S C 1.849 176.460 174.600 0.019 0.000 1.026 196 S CA 1.081 59.285 58.200 0.006 0.000 0.981 196 S CB 0.006 63.196 63.200 -0.017 0.000 0.818 196 S HN 0.080 nan 8.310 nan 0.000 0.472 197 K N 0.945 121.348 120.400 0.005 0.000 2.155 197 K HA 0.196 4.518 4.320 0.003 0.000 0.203 197 K C 2.083 178.684 176.600 0.003 0.000 1.052 197 K CA 0.691 56.967 56.287 -0.018 0.000 0.948 197 K CB -0.610 31.852 32.500 -0.064 0.000 0.728 197 K HN 0.446 nan 8.250 nan 0.000 0.448 198 L N 0.159 121.420 121.223 0.062 0.000 2.131 198 L HA -0.062 4.280 4.340 0.003 0.000 0.206 198 L C 2.330 179.310 176.870 0.182 0.000 1.087 198 L CA 0.376 55.298 54.840 0.136 0.000 0.767 198 L CB -0.266 41.980 42.059 0.313 0.000 0.917 198 L HN -0.105 nan 8.230 nan 0.000 0.441 199 V N -0.079 119.937 119.914 0.170 0.000 2.667 199 V HA -0.236 3.886 4.120 0.003 0.000 0.252 199 V C 2.336 178.524 176.094 0.157 0.000 1.065 199 V CA 1.662 64.073 62.300 0.185 0.000 1.083 199 V CB -0.177 31.752 31.823 0.176 0.000 0.692 199 V HN 0.414 nan 8.190 nan 0.000 0.468 200 K N -0.425 120.037 120.400 0.104 0.000 2.062 200 K HA -0.009 4.313 4.320 0.003 0.000 0.205 200 K C 2.008 178.676 176.600 0.113 0.000 1.051 200 K CA 1.377 57.716 56.287 0.085 0.000 0.941 200 K CB -0.177 32.349 32.500 0.043 0.000 0.719 200 K HN 0.391 nan 8.250 nan 0.000 0.440 201 L N 0.477 121.764 121.223 0.107 0.000 2.072 201 L HA -0.144 4.198 4.340 0.003 0.000 0.205 201 L C 2.323 179.287 176.870 0.156 0.000 1.079 201 L CA 0.672 55.590 54.840 0.130 0.000 0.752 201 L CB -0.443 41.665 42.059 0.082 0.000 0.906 201 L HN -0.012 nan 8.230 nan 0.000 0.436 202 V N -0.215 119.785 119.914 0.144 0.000 2.287 202 V HA -0.274 3.848 4.120 0.003 0.000 0.248 202 V C 2.402 178.585 176.094 0.149 0.000 1.053 202 V CA 1.809 64.179 62.300 0.117 0.000 1.027 202 V CB -0.132 31.744 31.823 0.088 0.000 0.646 202 V HN 0.214 nan 8.190 nan 0.000 0.447 203 V N -1.120 118.909 119.914 0.192 0.000 2.379 203 V HA -0.245 3.877 4.120 0.003 0.000 0.245 203 V C 2.253 178.461 176.094 0.190 0.000 1.044 203 V CA 2.018 64.433 62.300 0.192 0.000 1.036 203 V CB -0.519 31.394 31.823 0.150 0.000 0.664 203 V HN 0.433 nan 8.190 nan 0.000 0.453 204 M N -0.668 119.060 119.600 0.212 0.000 2.156 204 M HA -0.103 4.379 4.480 0.003 0.000 0.264 204 M C 2.075 178.628 176.300 0.423 0.000 1.067 204 M CA 1.556 57.042 55.300 0.309 0.000 1.131 204 M CB -0.207 32.582 32.600 0.315 0.000 1.368 204 M HN 0.256 nan 8.290 nan 0.000 0.416 205 V N -0.942 119.163 119.914 0.318 0.000 2.398 205 V HA -0.175 3.947 4.120 0.003 0.000 0.236 205 V C 2.291 178.463 176.094 0.130 0.000 1.054 205 V CA 1.215 63.679 62.300 0.273 0.000 1.060 205 V CB -0.490 31.503 31.823 0.285 0.000 0.707 205 V HN 0.509 nan 8.190 nan 0.000 0.480 206 C N 0.450 119.802 119.300 0.087 0.000 2.413 206 C HA -0.123 4.339 4.460 0.003 0.000 0.277 206 C C 2.768 177.745 174.990 -0.021 0.000 1.228 206 C CA 0.811 59.823 59.018 -0.009 0.000 1.731 206 C CB -1.031 26.678 27.740 -0.052 0.000 2.042 206 C HN 0.590 nan 8.230 nan 0.000 0.468 207 E N 0.649 120.901 120.200 0.087 0.000 2.152 207 E HA -0.053 4.299 4.350 0.003 0.000 0.192 207 E C 2.366 179.103 176.600 0.229 0.000 0.983 207 E CA 1.350 57.863 56.400 0.189 0.000 0.818 207 E CB -0.705 29.130 29.700 0.225 0.000 0.758 207 E HN 0.741 nan 8.360 nan 0.000 0.467 208 G N 1.586 110.502 108.800 0.194 0.000 2.418 208 G HA2 -0.206 3.756 3.960 0.003 0.000 0.217 208 G HA3 -0.206 3.756 3.960 0.003 0.000 0.217 208 G C 1.738 176.682 174.900 0.073 0.000 1.158 208 G CA 0.374 45.603 45.100 0.214 0.000 0.771 208 G HN 0.155 nan 8.290 nan 0.000 0.545 209 L N -0.380 120.830 121.223 -0.022 0.000 2.131 209 L HA -0.015 4.327 4.340 0.003 0.000 0.210 209 L C 3.137 179.936 176.870 -0.118 0.000 1.092 209 L CA 0.945 55.719 54.840 -0.109 0.000 0.759 209 L CB -0.234 41.736 42.059 -0.149 0.000 0.903 209 L HN 0.150 nan 8.230 nan 0.000 0.435 210 R N -1.049 119.345 120.500 -0.177 0.000 2.093 210 R HA 0.051 4.392 4.340 0.003 0.000 0.224 210 R C -0.194 175.892 176.300 -0.357 0.000 1.101 210 R CA 0.631 56.490 56.100 -0.401 0.000 0.979 210 R CB 0.079 29.796 30.300 -0.971 0.000 0.877 210 R HN 0.074 nan 8.270 nan 0.000 0.441 211 F N 0.347 120.288 119.950 -0.016 0.000 2.482 211 F HA 0.316 4.845 4.527 0.003 0.000 0.331 211 F C 0.941 176.771 175.800 0.050 0.000 1.115 211 F CA -1.081 56.951 58.000 0.053 0.000 0.955 211 F CB 1.321 40.361 39.000 0.066 0.000 1.136 211 F HN -0.208 nan 8.300 nan 0.000 0.452 212 N N 0.282 119.120 118.700 0.230 0.000 2.396 212 N HA -0.130 4.612 4.740 0.003 0.000 0.180 212 N C 1.967 177.568 175.510 0.152 0.000 1.028 212 N CA 1.190 54.329 53.050 0.148 0.000 0.893 212 N CB -0.058 38.486 38.487 0.095 0.000 0.967 212 N HN 0.682 nan 8.380 nan 0.000 0.440 213 T N 0.860 115.527 114.554 0.188 0.000 2.674 213 T HA -0.063 4.288 4.350 0.003 0.000 0.265 213 T C 2.060 176.818 174.700 0.096 0.000 1.039 213 T CA 1.097 63.268 62.100 0.118 0.000 1.150 213 T CB -0.165 68.753 68.868 0.084 0.000 0.864 213 T HN -0.103 nan 8.240 nan 0.000 0.427 214 V N 2.056 122.045 119.914 0.124 0.000 2.307 214 V HA -0.121 4.001 4.120 0.003 0.000 0.245 214 V C 2.968 179.167 176.094 0.175 0.000 1.045 214 V CA 2.166 64.531 62.300 0.109 0.000 1.024 214 V CB -1.022 30.881 31.823 0.133 0.000 0.651 214 V HN 0.758 nan 8.190 nan 0.000 0.449 215 S N 0.761 116.598 115.700 0.228 0.000 2.383 215 S HA -0.244 4.228 4.470 0.003 0.000 0.229 215 S C 2.089 176.853 174.600 0.273 0.000 1.030 215 S CA 1.189 59.577 58.200 0.314 0.000 1.002 215 S CB -0.371 62.933 63.200 0.174 0.000 0.829 215 S HN 0.469 nan 8.310 nan 0.000 0.467 216 R N 1.066 121.662 120.500 0.161 0.000 2.075 216 R HA 0.139 4.481 4.340 0.003 0.000 0.226 216 R C 2.569 178.927 176.300 0.097 0.000 1.114 216 R CA 1.530 57.702 56.100 0.119 0.000 0.972 216 R CB -2.093 28.256 30.300 0.081 0.000 0.869 216 R HN 0.502 nan 8.270 nan 0.000 0.437 217 T N 1.574 116.174 114.554 0.077 0.000 2.643 217 T HA -0.089 4.263 4.350 0.003 0.000 0.264 217 T C 2.070 176.789 174.700 0.032 0.000 1.045 217 T CA 1.690 63.816 62.100 0.043 0.000 1.155 217 T CB -0.273 68.609 68.868 0.023 0.000 0.863 217 T HN -0.066 nan 8.240 nan 0.000 0.420 218 V N 1.656 121.575 119.914 0.009 0.000 2.255 218 V HA -0.231 3.890 4.120 0.003 0.000 0.247 218 V C 2.353 178.392 176.094 -0.091 0.000 1.051 218 V CA 2.334 64.567 62.300 -0.112 0.000 1.018 218 V CB -0.711 30.902 31.823 -0.351 0.000 0.641 218 V HN 0.560 nan 8.190 nan 0.000 0.445 219 D N 0.169 120.565 120.400 -0.007 0.000 2.104 219 D HA -0.189 4.452 4.640 0.003 0.000 0.194 219 D C 2.059 178.456 176.300 0.161 0.000 0.994 219 D CA 1.634 55.733 54.000 0.166 0.000 0.830 219 D CB -0.246 40.732 40.800 0.297 0.000 0.959 219 D HN 0.385 nan 8.370 nan 0.000 0.452 220 A N -0.482 122.406 122.820 0.114 0.000 2.076 220 A HA 0.057 4.379 4.320 0.003 0.000 0.220 220 A C 2.057 179.693 177.584 0.087 0.000 1.160 220 A CA 1.716 53.807 52.037 0.090 0.000 0.653 220 A CB -0.635 18.402 19.000 0.061 0.000 0.801 220 A HN 0.377 nan 8.150 nan 0.000 0.455 221 G N -3.059 105.793 108.800 0.087 0.000 3.774 221 G HA2 0.305 4.267 3.960 0.003 0.000 0.287 221 G HA3 0.305 4.267 3.960 0.003 0.000 0.287 221 G C 0.701 175.648 174.900 0.079 0.000 1.030 221 G CA 0.054 45.193 45.100 0.064 0.000 0.824 221 G HN 0.338 nan 8.290 nan 0.000 0.518 222 F N 1.224 121.161 119.950 -0.022 0.000 2.161 222 F HA -0.041 4.488 4.527 0.003 0.000 0.300 222 F C 1.733 177.542 175.800 0.015 0.000 1.089 222 F CA 1.089 59.078 58.000 -0.019 0.000 1.282 222 F CB 0.471 39.492 39.000 0.036 0.000 1.010 222 F HN 0.113 nan 8.300 nan 0.000 0.485 223 N N -0.231 118.508 118.700 0.064 0.000 2.238 223 N HA 0.034 4.776 4.740 0.003 0.000 0.222 223 N C 0.049 175.550 175.510 -0.014 0.000 1.133 223 N CA 0.109 53.156 53.050 -0.005 0.000 0.854 223 N CB 0.410 38.949 38.487 0.087 0.000 1.041 223 N HN 0.021 nan 8.380 nan 0.000 0.510 224 S N 0.455 116.147 115.700 -0.013 0.000 2.603 224 S HA 0.038 4.510 4.470 0.003 0.000 0.268 224 S C 1.387 175.995 174.600 0.014 0.000 1.317 224 S CA -0.311 57.905 58.200 0.027 0.000 1.012 224 S CB 1.784 65.014 63.200 0.050 0.000 0.926 224 S HN 0.343 nan 8.310 nan 0.000 0.539 225 Q N 1.778 121.620 119.800 0.070 0.000 2.123 225 Q HA -0.119 4.223 4.340 0.003 0.000 0.199 225 Q C 0.584 176.528 176.000 -0.093 0.000 0.966 225 Q CA 1.587 57.372 55.803 -0.030 0.000 0.845 225 Q CB -0.235 28.460 28.738 -0.072 0.000 0.907 225 Q HN 0.935 nan 8.270 nan 0.000 0.439 226 H N -0.077 118.965 119.070 -0.046 0.000 2.533 226 H HA 0.337 4.894 4.556 0.003 0.000 0.271 226 H C 0.832 176.127 175.328 -0.054 0.000 1.000 226 H CA 0.505 56.527 56.048 -0.044 0.000 1.149 226 H CB 0.040 29.782 29.762 -0.033 0.000 1.375 226 H HN 0.525 nan 8.280 nan 0.000 0.582 227 G N 0.009 108.828 108.800 0.031 0.000 2.645 227 G HA2 -0.185 3.777 3.960 0.003 0.000 0.246 227 G HA3 -0.185 3.777 3.960 0.003 0.000 0.246 227 G C -0.768 174.127 174.900 -0.009 0.000 1.322 227 G CA -0.124 44.958 45.100 -0.029 0.000 0.898 227 G HN 0.588 nan 8.290 nan 0.000 0.573 228 V N 0.219 120.116 119.914 -0.029 0.000 2.932 228 V HA 0.887 5.009 4.120 0.003 0.000 0.307 228 V C 0.152 176.232 176.094 -0.023 0.000 1.147 228 V CA 1.270 63.558 62.300 -0.019 0.000 0.951 228 V CB 2.150 33.963 31.823 -0.017 0.000 1.031 228 V HN 2.434 nan 8.190 nan 0.000 0.426 229 T N 3.935 118.477 114.554 -0.021 0.000 2.883 229 T HA 0.711 5.063 4.350 0.003 0.000 0.296 229 T C -0.728 173.953 174.700 -0.032 0.000 1.117 229 T CA -0.838 61.246 62.100 -0.028 0.000 1.006 229 T CB 1.581 70.432 68.868 -0.028 0.000 1.191 229 T HN 0.673 nan 8.240 nan 0.000 0.508 230 L N 2.099 123.295 121.223 -0.045 0.000 2.421 230 L HA 0.539 4.880 4.340 0.003 0.000 0.263 230 L C 1.417 178.255 176.870 -0.054 0.000 1.122 230 L CA -1.076 53.731 54.840 -0.055 0.000 0.804 230 L CB 1.254 43.263 42.059 -0.083 0.000 1.150 230 L HN 1.037 nan 8.230 nan 0.000 0.457 231 T N -1.851 112.673 114.554 -0.050 0.000 2.788 231 T HA 0.157 4.509 4.350 0.003 0.000 0.287 231 T C 1.173 175.841 174.700 -0.054 0.000 1.007 231 T CA -0.809 61.265 62.100 -0.043 0.000 1.005 231 T CB 1.262 70.110 68.868 -0.034 0.000 1.012 231 T HN 0.259 nan 8.240 nan 0.000 0.530 232 V N 1.561 121.449 119.914 -0.044 0.000 2.407 232 V HA -0.150 3.972 4.120 0.003 0.000 0.248 232 V C 2.986 179.053 176.094 -0.046 0.000 1.055 232 V CA 2.424 64.697 62.300 -0.046 0.000 1.049 232 V CB -1.261 30.542 31.823 -0.033 0.000 0.662 232 V HN 1.104 nan 8.190 nan 0.000 0.455 233 T N -0.833 113.699 114.554 -0.036 0.000 2.737 233 T HA -0.218 4.134 4.350 0.003 0.000 0.265 233 T C 1.929 176.601 174.700 -0.047 0.000 1.038 233 T CA 1.480 63.563 62.100 -0.028 0.000 1.144 233 T CB -0.213 68.647 68.868 -0.013 0.000 0.866 233 T HN 0.518 nan 8.240 nan 0.000 0.434 234 Q N 0.225 119.987 119.800 -0.064 0.000 2.096 234 Q HA -0.091 4.251 4.340 0.003 0.000 0.204 234 Q C 2.701 178.602 176.000 -0.164 0.000 0.982 234 Q CA 1.495 57.234 55.803 -0.108 0.000 0.850 234 Q CB -0.509 28.168 28.738 -0.101 0.000 0.901 234 Q HN 0.598 nan 8.270 nan 0.000 0.422 235 G N 0.884 109.601 108.800 -0.139 0.000 2.422 235 G HA2 -0.265 3.697 3.960 0.003 0.000 0.218 235 G HA3 -0.265 3.697 3.960 0.003 0.000 0.218 235 G C 1.330 176.149 174.900 -0.136 0.000 1.146 235 G CA 0.863 45.862 45.100 -0.168 0.000 0.769 235 G HN 0.187 nan 8.290 nan 0.000 0.547 236 K N 0.032 120.383 120.400 -0.082 0.000 2.103 236 K HA 0.029 4.351 4.320 0.003 0.000 0.204 236 K C 2.767 179.362 176.600 -0.007 0.000 1.052 236 K CA 0.979 57.245 56.287 -0.034 0.000 0.945 236 K CB -0.081 32.411 32.500 -0.013 0.000 0.722 236 K HN 0.378 nan 8.250 nan 0.000 0.443 237 Q N -0.096 119.683 119.800 -0.035 0.000 2.046 237 Q HA -0.117 4.224 4.340 0.003 0.000 0.200 237 Q C 2.087 178.073 176.000 -0.024 0.000 0.975 237 Q CA 1.437 57.249 55.803 0.015 0.000 0.836 237 Q CB -0.147 28.591 28.738 -0.000 0.000 0.896 237 Q HN 0.065 nan 8.270 nan 0.000 0.428 238 V N 1.498 121.205 119.914 -0.346 0.000 2.282 238 V HA -0.309 3.813 4.120 0.003 0.000 0.249 238 V C 2.018 178.198 176.094 0.144 0.000 1.057 238 V CA 1.991 63.998 62.300 -0.488 0.000 1.032 238 V CB -0.557 30.976 31.823 -0.483 0.000 0.645 238 V HN 0.414 nan 8.190 nan 0.000 0.447 239 Q N -0.796 119.068 119.800 0.106 0.000 2.541 239 Q HA -0.085 4.257 4.340 0.003 0.000 0.215 239 Q C 1.423 177.584 176.000 0.269 0.000 0.977 239 Q CA 0.528 56.472 55.803 0.236 0.000 0.934 239 Q CB 0.065 28.875 28.738 0.121 0.000 0.988 239 Q HN 0.440 nan 8.270 nan 0.000 0.521 240 K N -1.094 119.477 120.400 0.285 0.000 2.414 240 K HA -0.012 4.310 4.320 0.003 0.000 0.204 240 K C 0.702 177.521 176.600 0.365 0.000 1.026 240 K CA -0.241 56.202 56.287 0.261 0.000 1.108 240 K CB 0.128 32.735 32.500 0.180 0.000 0.855 240 K HN 0.260 nan 8.250 nan 0.000 0.517 241 W N 2.991 124.507 121.300 0.360 0.000 2.290 241 W HA -0.332 4.329 4.660 0.003 0.000 0.323 241 W C 1.460 178.039 176.519 0.099 0.000 1.260 241 W CA 2.637 60.157 57.345 0.291 0.000 1.266 241 W CB -0.357 29.265 29.460 0.270 0.000 1.149 241 W HN 0.270 nan 8.180 nan 0.000 0.482 242 D N -0.820 119.541 120.400 -0.064 0.000 2.144 242 D HA -0.222 4.420 4.640 0.003 0.000 0.199 242 D C 2.287 178.440 176.300 -0.245 0.000 0.984 242 D CA 1.490 55.277 54.000 -0.354 0.000 0.834 242 D CB -0.297 40.405 40.800 -0.163 0.000 0.955 242 D HN -0.088 nan 8.370 nan 0.000 0.465 243 R N 0.209 120.656 120.500 -0.088 0.000 2.066 243 R HA -0.019 4.323 4.340 0.003 0.000 0.232 243 R C 2.455 178.704 176.300 -0.085 0.000 1.131 243 R CA 0.815 56.869 56.100 -0.077 0.000 0.955 243 R CB -0.706 29.587 30.300 -0.012 0.000 0.851 243 R HN 0.377 nan 8.270 nan 0.000 0.432 244 I N 0.296 120.857 120.570 -0.015 0.000 2.286 244 I HA -0.255 3.917 4.170 0.003 0.000 0.248 244 I C 2.295 178.383 176.117 -0.049 0.000 1.115 244 I CA 1.096 62.413 61.300 0.028 0.000 1.392 244 I CB -0.224 37.880 38.000 0.173 0.000 1.065 244 I HN 0.056 nan 8.210 nan 0.000 0.418 245 S N 0.470 116.052 115.700 -0.197 0.000 2.382 245 S HA -0.147 4.325 4.470 0.003 0.000 0.228 245 S C 1.941 176.491 174.600 -0.083 0.000 1.027 245 S CA 1.210 59.275 58.200 -0.225 0.000 0.991 245 S CB -0.082 62.769 63.200 -0.581 0.000 0.823 245 S HN 0.389 nan 8.310 nan 0.000 0.469 246 K N 1.192 121.487 120.400 -0.175 0.000 2.148 246 K HA 0.058 4.380 4.320 0.003 0.000 0.204 246 K C 2.322 178.866 176.600 -0.093 0.000 1.050 246 K CA 0.989 57.177 56.287 -0.164 0.000 0.942 246 K CB -0.245 32.133 32.500 -0.203 0.000 0.724 246 K HN 0.323 nan 8.250 nan 0.000 0.446 247 A N 1.954 124.671 122.820 -0.172 0.000 1.902 247 A HA -0.118 4.204 4.320 0.003 0.000 0.217 247 A C 2.448 179.924 177.584 -0.180 0.000 1.181 247 A CA 1.778 53.580 52.037 -0.392 0.000 0.623 247 A CB -0.666 18.003 19.000 -0.552 0.000 0.818 247 A HN 0.308 nan 8.150 nan 0.000 0.443 248 A N -0.785 122.093 122.820 0.096 0.000 1.873 248 A HA -0.110 4.212 4.320 0.003 0.000 0.218 248 A C 1.953 179.631 177.584 0.156 0.000 1.193 248 A CA 1.834 54.009 52.037 0.230 0.000 0.629 248 A CB -0.888 18.212 19.000 0.166 0.000 0.826 248 A HN 0.463 nan 8.150 nan 0.000 0.447 249 F N -0.250 119.684 119.950 -0.026 0.000 2.095 249 F HA -0.145 4.384 4.527 0.003 0.000 0.298 249 F C 2.381 178.187 175.800 0.010 0.000 1.104 249 F CA 1.761 59.751 58.000 -0.017 0.000 1.232 249 F CB -0.640 38.320 39.000 -0.067 0.000 0.987 249 F HN 0.434 nan 8.300 nan 0.000 0.475 250 E N -0.755 119.525 120.200 0.133 0.000 2.085 250 E HA -0.248 4.104 4.350 0.003 0.000 0.194 250 E C 1.951 178.615 176.600 0.107 0.000 0.994 250 E CA 1.483 57.895 56.400 0.020 0.000 0.801 250 E CB -0.280 29.313 29.700 -0.179 0.000 0.743 250 E HN 0.388 nan 8.360 nan 0.000 0.453 251 W N -0.113 121.238 121.300 0.085 0.000 2.937 251 W HA 0.187 4.849 4.660 0.003 0.000 0.245 251 W C 1.898 178.442 176.519 0.042 0.000 1.306 251 W CA 0.664 58.053 57.345 0.074 0.000 1.470 251 W CB -0.285 29.220 29.460 0.075 0.000 1.132 251 W HN 0.237 nan 8.180 nan 0.000 0.675 252 A N -0.168 122.778 122.820 0.211 0.000 1.903 252 A HA -0.101 4.220 4.320 0.003 0.000 0.213 252 A C 1.822 179.465 177.584 0.098 0.000 1.185 252 A CA 1.416 53.505 52.037 0.087 0.000 0.628 252 A CB -0.478 18.510 19.000 -0.021 0.000 0.830 252 A HN -0.031 nan 8.150 nan 0.000 0.446 253 D N -0.802 119.679 120.400 0.134 0.000 2.097 253 D HA -0.056 4.586 4.640 0.003 0.000 0.195 253 D C 0.104 176.541 176.300 0.229 0.000 0.989 253 D CA 1.328 55.419 54.000 0.151 0.000 0.827 253 D CB -0.167 40.718 40.800 0.141 0.000 0.966 253 D HN 0.507 nan 8.370 nan 0.000 0.456 254 H N -1.315 117.823 119.070 0.113 0.000 2.953 254 H HA 0.242 4.800 4.556 0.003 0.000 0.290 254 H C -1.911 173.543 175.328 0.210 0.000 1.113 254 H CA -1.591 54.532 56.048 0.126 0.000 1.454 254 H CB 2.022 31.851 29.762 0.111 0.000 1.525 254 H HN -0.170 nan 8.280 nan 0.000 0.505 255 P HA -0.161 nan 4.420 nan 0.000 0.218 255 P C 1.351 178.699 177.300 0.080 0.000 1.148 255 P CA 1.620 64.772 63.100 0.088 0.000 0.822 255 P CB 0.366 32.055 31.700 -0.019 0.000 0.784 256 T N -3.801 110.794 114.554 0.068 0.000 3.043 256 T HA 0.270 4.622 4.350 0.003 0.000 0.263 256 T C 1.060 175.912 174.700 0.254 0.000 1.094 256 T CA 0.158 62.318 62.100 0.100 0.000 1.127 256 T CB -0.958 67.934 68.868 0.039 0.000 0.905 256 T HN 0.085 nan 8.240 nan 0.000 0.490 257 A N 1.470 124.534 122.820 0.406 0.000 2.632 257 A HA 0.350 4.672 4.320 0.003 0.000 0.231 257 A C 0.304 178.132 177.584 0.406 0.000 1.027 257 A CA -0.085 52.184 52.037 0.386 0.000 0.759 257 A CB -0.227 18.970 19.000 0.328 0.000 0.939 257 A HN 0.415 nan 8.150 nan 0.000 0.505 258 V N 3.954 124.015 119.914 0.245 0.000 2.394 258 V HA 0.387 4.509 4.120 0.003 0.000 0.282 258 V C 0.142 176.321 176.094 0.141 0.000 1.031 258 V CA -0.049 62.384 62.300 0.221 0.000 0.881 258 V CB 1.119 33.024 31.823 0.137 0.000 0.982 258 V HN 0.635 nan 8.190 nan 0.000 0.451 259 I N 7.539 128.202 120.570 0.155 0.000 2.537 259 I HA 0.288 4.459 4.170 0.003 0.000 0.276 259 I C -1.345 174.793 176.117 0.035 0.000 1.063 259 I CA -1.659 59.640 61.300 -0.001 0.000 1.144 259 I CB 2.183 40.031 38.000 -0.255 0.000 1.252 259 I HN 0.452 nan 8.210 nan 0.000 0.480 260 P HA -0.198 nan 4.420 nan 0.000 0.218 260 P C 0.597 177.911 177.300 0.023 0.000 1.146 260 P CA 1.442 64.562 63.100 0.034 0.000 0.813 260 P CB 0.332 32.044 31.700 0.020 0.000 0.778 261 D N -1.407 118.989 120.400 -0.007 0.000 2.310 261 D HA -0.064 4.578 4.640 0.003 0.000 0.212 261 D C 1.886 178.197 176.300 0.018 0.000 0.965 261 D CA 0.964 54.959 54.000 -0.008 0.000 0.879 261 D CB -0.246 40.528 40.800 -0.043 0.000 0.921 261 D HN 0.168 nan 8.370 nan 0.000 0.510 262 M N -0.117 119.505 119.600 0.037 0.000 2.556 262 M HA 0.043 4.524 4.480 0.003 0.000 0.264 262 M C 1.946 178.329 176.300 0.139 0.000 1.163 262 M CA 0.670 56.040 55.300 0.116 0.000 1.186 262 M CB -0.585 32.139 32.600 0.206 0.000 1.321 262 M HN -0.048 nan 8.290 nan 0.000 0.485 263 Q N 0.690 120.566 119.800 0.127 0.000 2.061 263 Q HA -0.157 4.184 4.340 0.003 0.000 0.204 263 Q C 1.868 177.912 176.000 0.074 0.000 0.984 263 Q CA 1.159 57.025 55.803 0.105 0.000 0.846 263 Q CB -0.542 28.250 28.738 0.089 0.000 0.902 263 Q HN 0.372 nan 8.270 nan 0.000 0.421 264 K N 0.724 121.159 120.400 0.059 0.000 2.281 264 K HA -0.037 4.285 4.320 0.003 0.000 0.203 264 K C 1.943 178.570 176.600 0.046 0.000 1.046 264 K CA 0.640 56.953 56.287 0.044 0.000 0.938 264 K CB -0.052 32.468 32.500 0.033 0.000 0.737 264 K HN 0.271 nan 8.250 nan 0.000 0.458 265 L N -0.680 120.579 121.223 0.061 0.000 2.607 265 L HA 0.107 4.449 4.340 0.003 0.000 0.228 265 L C 0.913 177.821 176.870 0.064 0.000 1.123 265 L CA 0.343 55.220 54.840 0.062 0.000 0.890 265 L CB 0.147 42.255 42.059 0.081 0.000 1.103 265 L HN 0.305 nan 8.230 nan 0.000 0.468 266 G N 1.142 109.983 108.800 0.067 0.000 2.132 266 G HA2 -0.249 3.713 3.960 0.003 0.000 0.234 266 G HA3 -0.249 3.713 3.960 0.003 0.000 0.234 266 G C 0.101 175.047 174.900 0.077 0.000 0.989 266 G CA -0.303 44.833 45.100 0.060 0.000 0.676 266 G HN 0.286 nan 8.290 nan 0.000 0.522 267 I N 0.297 120.936 120.570 0.114 0.000 2.388 267 I HA 0.316 4.488 4.170 0.003 0.000 0.281 267 I C 1.360 177.580 176.117 0.171 0.000 1.046 267 I CA -0.931 60.459 61.300 0.149 0.000 1.187 267 I CB 1.311 39.445 38.000 0.224 0.000 1.351 267 I HN -0.100 nan 8.210 nan 0.000 0.472 268 K N 3.313 123.764 120.400 0.085 0.000 2.009 268 K HA -0.137 4.185 4.320 0.003 0.000 0.210 268 K C 0.104 176.720 176.600 0.026 0.000 1.049 268 K CA 1.673 57.996 56.287 0.060 0.000 0.929 268 K CB 0.007 32.509 32.500 0.003 0.000 0.714 268 K HN 0.858 nan 8.250 nan 0.000 0.440 269 D N -3.228 117.057 120.400 -0.192 0.000 2.921 269 D HA 0.078 4.720 4.640 0.003 0.000 0.329 269 D C 0.176 175.718 176.300 -1.264 0.000 1.293 269 D CA -0.767 52.794 54.000 -0.733 0.000 0.964 269 D CB 0.267 40.764 40.800 -0.506 0.000 1.435 269 D HN -0.093 nan 8.370 nan 0.000 0.548 270 K N -0.183 119.227 120.400 -1.650 0.000 2.211 270 K HA -0.102 4.220 4.320 0.003 0.000 0.203 270 K C 1.308 177.704 176.600 -0.340 0.000 1.050 270 K CA 1.588 57.340 56.287 -0.892 0.000 0.945 270 K CB -0.298 31.889 32.500 -0.521 0.000 0.732 270 K HN 0.278 nan 8.250 nan 0.000 0.451 271 N N 0.715 119.210 118.700 -0.342 0.000 2.188 271 N HA -0.178 4.564 4.740 0.003 0.000 0.184 271 N C 1.805 177.161 175.510 -0.257 0.000 1.018 271 N CA 1.335 54.204 53.050 -0.302 0.000 0.858 271 N CB 0.028 38.383 38.487 -0.222 0.000 0.989 271 N HN 0.497 nan 8.380 nan 0.000 0.426 272 E N -0.621 119.462 120.200 -0.195 0.000 2.107 272 E HA -0.062 4.290 4.350 0.003 0.000 0.191 272 E C 1.747 178.334 176.600 -0.022 0.000 0.982 272 E CA 0.916 57.259 56.400 -0.094 0.000 0.809 272 E CB -0.137 29.531 29.700 -0.054 0.000 0.756 272 E HN 0.470 nan 8.360 nan 0.000 0.459 273 A N 0.990 123.819 122.820 0.016 0.000 1.930 273 A HA -0.024 4.297 4.320 0.003 0.000 0.217 273 A C 2.355 179.993 177.584 0.090 0.000 1.175 273 A CA 1.445 53.576 52.037 0.157 0.000 0.627 273 A CB -0.639 18.588 19.000 0.378 0.000 0.815 273 A HN 0.384 nan 8.150 nan 0.000 0.443 274 A N 0.718 123.519 122.820 -0.032 0.000 2.019 274 A HA -0.159 4.163 4.320 0.003 0.000 0.219 274 A C 2.147 179.665 177.584 -0.110 0.000 1.164 274 A CA 1.735 53.702 52.037 -0.117 0.000 0.644 274 A CB -0.431 18.249 19.000 -0.534 0.000 0.805 274 A HN 0.734 nan 8.150 nan 0.000 0.449 275 R N -0.787 119.655 120.500 -0.097 0.000 2.210 275 R HA 0.286 4.628 4.340 0.003 0.000 0.203 275 R C 1.520 177.845 176.300 0.042 0.000 1.010 275 R CA 1.019 57.090 56.100 -0.048 0.000 1.008 275 R CB -0.447 29.815 30.300 -0.064 0.000 0.923 275 R HN 0.439 nan 8.270 nan 0.000 0.469 276 I N 1.533 122.161 120.570 0.097 0.000 2.270 276 I HA -0.033 4.139 4.170 0.003 0.000 0.239 276 I C 0.581 176.863 176.117 0.275 0.000 1.080 276 I CA 0.300 61.721 61.300 0.201 0.000 1.383 276 I CB 0.162 38.311 38.000 0.249 0.000 1.097 276 I HN 0.016 nan 8.210 nan 0.000 0.420 277 V N -0.206 119.838 119.914 0.216 0.000 2.461 277 V HA 0.527 4.649 4.120 0.003 0.000 0.275 277 V C 0.878 177.010 176.094 0.063 0.000 1.047 277 V CA -0.292 62.062 62.300 0.089 0.000 0.955 277 V CB 0.823 32.685 31.823 0.065 0.000 0.988 277 V HN 0.229 nan 8.190 nan 0.000 0.471 278 A N 5.184 128.019 122.820 0.024 0.000 1.903 278 A HA 0.431 4.752 4.320 0.003 0.000 0.213 278 A C 0.878 178.490 177.584 0.047 0.000 1.185 278 A CA 0.710 52.766 52.037 0.033 0.000 0.628 278 A CB -0.210 18.797 19.000 0.012 0.000 0.830 278 A HN 0.786 nan 8.150 nan 0.000 0.446 279 L N 0.724 121.984 121.223 0.061 0.000 2.381 279 L HA 0.505 4.847 4.340 0.003 0.000 0.274 279 L C -0.681 176.351 176.870 0.270 0.000 0.988 279 L CA -1.121 53.794 54.840 0.125 0.000 0.824 279 L CB 2.170 44.284 42.059 0.091 0.000 1.263 279 L HN 0.174 nan 8.230 nan 0.000 0.410 280 V N -0.087 119.926 119.914 0.166 0.000 2.532 280 V HA 0.472 4.594 4.120 0.003 0.000 0.295 280 V C -0.050 176.052 176.094 0.012 0.000 1.041 280 V CA -0.895 61.447 62.300 0.069 0.000 0.926 280 V CB 1.510 33.355 31.823 0.036 0.000 0.992 280 V HN 0.734 nan 8.190 nan 0.000 0.457 281 K N 3.995 124.187 120.400 -0.346 0.000 2.339 281 K HA 0.165 4.486 4.320 0.003 0.000 0.286 281 K C 0.358 176.805 176.600 -0.255 0.000 1.050 281 K CA -0.129 55.909 56.287 -0.414 0.000 0.956 281 K CB 0.334 32.204 32.500 -1.050 0.000 0.990 281 K HN 1.002 nan 8.250 nan 0.000 0.475 282 N N 3.140 121.750 118.700 -0.151 0.000 2.492 282 N HA -0.076 4.666 4.740 0.003 0.000 0.260 282 N C -0.475 174.751 175.510 -0.472 0.000 1.215 282 N CA 0.108 53.054 53.050 -0.173 0.000 0.923 282 N CB 0.727 39.194 38.487 -0.032 0.000 1.092 282 N HN 0.449 nan 8.380 nan 0.000 0.448 283 Q N 0.000 119.261 119.800 -0.898 0.000 2.315 283 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 283 Q CA 0.000 55.242 55.803 -0.935 0.000 1.022 283 Q CB 0.000 27.758 28.738 -1.633 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481