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 1pz7_1_B DATA FIRST_RESID 11 DATA SEQUENCE DAEAIAFDGR TYMEYHNAVT KSXXXXXXXA EPSEKALQSN HFELSIKTEA DATA SEQUENCE TQGLILWSGK GLERSDYIAL AIVDGFVQMM YDLGSKPVVL RSTVPINTNH DATA SEQUENCE WTHIKAYRVQ REGSLQVGNE APITGSSPLG ATQLDTDGAL WLGGMERLSV DATA SEQUENCE AHKLPKAYST GFIGcIRDVI VDRQELHLVE DALNNPTILH cSAK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.284 176.300 -0.026 0.000 2.045 11 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 11 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 12 A N 2.636 125.421 122.820 -0.059 0.000 2.453 12 A HA -0.002 4.316 4.320 -0.003 0.000 0.293 12 A C 0.579 178.138 177.584 -0.042 0.000 1.022 12 A CA 0.935 52.919 52.037 -0.089 0.000 1.078 12 A CB -0.575 18.310 19.000 -0.192 0.000 0.846 12 A HN 0.384 nan 8.150 nan 0.000 0.473 13 E N 1.870 122.078 120.200 0.013 0.000 2.366 13 E HA 0.412 4.761 4.350 -0.003 0.000 0.266 13 E C 0.075 176.741 176.600 0.110 0.000 1.015 13 E CA 0.270 56.734 56.400 0.107 0.000 0.906 13 E CB 0.407 30.190 29.700 0.138 0.000 0.979 13 E HN 0.757 nan 8.360 nan 0.000 0.443 14 A N 5.966 128.901 122.820 0.191 0.000 2.356 14 A HA 0.483 4.801 4.320 -0.003 0.000 0.310 14 A C -0.975 176.736 177.584 0.212 0.000 1.075 14 A CA -0.809 51.373 52.037 0.242 0.000 0.746 14 A CB 0.850 20.067 19.000 0.362 0.000 1.221 14 A HN 0.548 nan 8.150 nan 0.000 0.443 15 I N 1.908 122.598 120.570 0.200 0.000 2.392 15 I HA 0.527 4.695 4.170 -0.003 0.000 0.295 15 I C 0.775 176.987 176.117 0.159 0.000 0.985 15 I CA -0.480 60.836 61.300 0.026 0.000 1.221 15 I CB 1.158 39.147 38.000 -0.019 0.000 1.366 15 I HN 0.730 nan 8.210 nan 0.000 0.467 16 A N 6.725 129.531 122.820 -0.023 0.000 2.309 16 A HA 0.720 5.038 4.320 -0.003 0.000 0.298 16 A C -0.993 176.502 177.584 -0.148 0.000 1.165 16 A CA -0.233 51.829 52.037 0.042 0.000 0.821 16 A CB 0.167 19.170 19.000 0.005 0.000 1.102 16 A HN 0.496 nan 8.150 nan 0.000 0.500 17 F N 1.436 121.395 119.950 0.015 0.000 2.467 17 F HA 0.308 4.833 4.527 -0.003 0.000 0.336 17 F C 0.492 176.228 175.800 -0.105 0.000 1.123 17 F CA -0.562 57.443 58.000 0.008 0.000 0.964 17 F CB 2.268 41.373 39.000 0.174 0.000 1.136 17 F HN 0.701 nan 8.300 nan 0.000 0.447 18 D N 0.601 121.013 120.400 0.019 0.000 2.402 18 D HA 0.252 4.891 4.640 -0.003 0.000 0.216 18 D C 1.497 177.777 176.300 -0.034 0.000 1.128 18 D CA 0.406 54.382 54.000 -0.039 0.000 0.833 18 D CB 0.569 41.331 40.800 -0.063 0.000 0.971 18 D HN 0.753 nan 8.370 nan 0.000 0.503 19 G N 1.120 109.931 108.800 0.017 0.000 2.258 19 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.233 19 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.233 19 G C 1.106 176.038 174.900 0.054 0.000 1.006 19 G CA -0.030 45.098 45.100 0.047 0.000 0.620 19 G HN 0.417 nan 8.290 nan 0.000 0.511 20 R N 0.409 120.839 120.500 -0.116 0.000 2.596 20 R HA 0.262 4.601 4.340 -0.003 0.000 0.369 20 R C -0.329 175.476 176.300 -0.825 0.000 1.042 20 R CA 0.234 56.084 56.100 -0.416 0.000 1.120 20 R CB 0.835 31.006 30.300 -0.214 0.000 1.353 20 R HN 0.254 nan 8.270 nan 0.000 0.564 21 T N 1.798 116.080 114.554 -0.453 0.000 2.738 21 T HA 0.315 4.663 4.350 -0.003 0.000 0.298 21 T C -1.047 173.666 174.700 0.020 0.000 0.962 21 T CA -0.027 61.910 62.100 -0.272 0.000 0.972 21 T CB 0.238 69.013 68.868 -0.154 0.000 0.928 21 T HN 0.006 nan 8.240 nan 0.000 0.474 22 Y N 2.604 123.066 120.300 0.270 0.000 2.331 22 Y HA 0.549 5.097 4.550 -0.003 0.000 0.334 22 Y C 0.134 176.240 175.900 0.343 0.000 0.960 22 Y CA -1.809 56.541 58.100 0.416 0.000 1.130 22 Y CB 0.921 39.641 38.460 0.433 0.000 1.164 22 Y HN 0.433 nan 8.280 nan 0.000 0.458 23 M N 3.116 122.991 119.600 0.458 0.000 2.227 23 M HA 0.348 4.826 4.480 -0.003 0.000 0.335 23 M C -0.426 175.623 176.300 -0.419 0.000 1.053 23 M CA -0.478 54.835 55.300 0.022 0.000 0.973 23 M CB 2.181 34.883 32.600 0.170 0.000 1.623 23 M HN 0.685 nan 8.290 nan 0.000 0.434 24 E N 3.012 122.613 120.200 -0.998 0.000 2.191 24 E HA 0.484 4.832 4.350 -0.003 0.000 0.278 24 E C -1.891 174.050 176.600 -1.098 0.000 0.972 24 E CA -0.326 55.215 56.400 -1.433 0.000 0.804 24 E CB 1.213 29.973 29.700 -1.567 0.000 1.110 24 E HN 0.540 nan 8.360 nan 0.000 0.394 25 Y N 1.179 121.260 120.300 -0.366 0.000 2.609 25 Y HA 0.347 4.895 4.550 -0.003 0.000 0.342 25 Y C -0.723 175.179 175.900 0.004 0.000 1.058 25 Y CA -1.073 56.963 58.100 -0.106 0.000 1.055 25 Y CB 1.710 40.152 38.460 -0.030 0.000 1.292 25 Y HN 0.597 nan 8.280 nan 0.000 0.476 26 H N 1.177 120.330 119.070 0.138 0.000 2.727 26 H HA 0.415 4.969 4.556 -0.003 0.000 0.330 26 H C -1.036 174.362 175.328 0.116 0.000 0.986 26 H CA -1.194 54.916 56.048 0.104 0.000 1.251 26 H CB 0.536 30.337 29.762 0.065 0.000 1.493 26 H HN 0.508 nan 8.280 nan 0.000 0.515 27 N N 3.730 122.273 118.700 -0.261 0.000 2.257 27 N HA 0.017 4.756 4.740 -0.003 0.000 0.289 27 N C -0.666 174.679 175.510 -0.274 0.000 1.348 27 N CA 0.881 53.807 53.050 -0.205 0.000 1.054 27 N CB -0.253 38.137 38.487 -0.162 0.000 1.478 27 N HN 0.604 nan 8.380 nan 0.000 0.486 28 A N 0.925 123.692 122.820 -0.089 0.000 2.342 28 A HA 0.757 5.075 4.320 -0.003 0.000 0.323 28 A C 0.812 178.402 177.584 0.009 0.000 1.125 28 A CA -0.522 51.508 52.037 -0.011 0.000 0.785 28 A CB 1.473 20.529 19.000 0.093 0.000 1.221 28 A HN 0.312 nan 8.150 nan 0.000 0.463 29 V N 0.922 120.842 119.914 0.010 0.000 0.532 29 V HA -0.091 4.027 4.120 -0.003 0.000 0.092 29 V C 0.197 176.287 176.094 -0.006 0.000 2.160 29 V CA 1.014 63.319 62.300 0.008 0.000 3.537 29 V CB -1.580 30.248 31.823 0.009 0.000 0.828 29 V HN 1.727 nan 8.190 nan 0.000 0.864 30 T N 1.942 116.482 114.554 -0.023 0.000 3.811 30 T HA 0.083 4.432 4.350 -0.003 0.000 0.170 30 T C -1.067 173.607 174.700 -0.044 0.000 0.505 30 T CA 0.101 62.183 62.100 -0.031 0.000 0.958 30 T CB -0.362 68.496 68.868 -0.016 0.000 1.425 30 T HN 0.649 nan 8.240 nan 0.000 0.544 31 K N 1.820 122.185 120.400 -0.058 0.000 2.469 31 K HA 0.880 5.198 4.320 -0.003 0.000 0.254 31 K C -0.427 176.132 176.600 -0.068 0.000 0.939 31 K CA -0.847 55.401 56.287 -0.065 0.000 0.812 31 K CB 2.609 35.059 32.500 -0.084 0.000 1.301 31 K HN 0.802 nan 8.250 nan 0.000 0.433 41 E N 1.503 121.826 120.200 0.205 0.000 2.221 41 E HA 0.536 4.885 4.350 -0.003 0.000 0.242 41 E C -2.535 174.162 176.600 0.161 0.000 1.218 41 E CA -1.110 55.379 56.400 0.148 0.000 0.912 41 E CB 1.655 31.399 29.700 0.073 0.000 1.771 41 E HN 0.485 nan 8.360 nan 0.000 0.490 42 P HA 0.283 nan 4.420 nan 0.000 0.343 42 P C -0.117 177.232 177.300 0.081 0.000 1.358 42 P CA 0.077 63.196 63.100 0.032 0.000 0.802 42 P CB 0.775 32.461 31.700 -0.024 0.000 1.886 43 S N -2.045 113.695 115.700 0.067 0.000 3.795 43 S HA -0.157 4.311 4.470 -0.003 0.000 0.634 43 S C -0.370 174.281 174.600 0.086 0.000 2.115 43 S CA 0.419 58.659 58.200 0.066 0.000 2.496 43 S CB -1.698 61.536 63.200 0.056 0.000 0.325 43 S HN 0.848 nan 8.310 nan 0.000 1.601 44 E N 0.803 121.048 120.200 0.075 0.000 2.336 44 E HA 0.691 5.039 4.350 -0.003 0.000 0.267 44 E C -1.293 175.347 176.600 0.067 0.000 0.906 44 E CA -0.711 55.736 56.400 0.079 0.000 0.781 44 E CB 1.625 31.367 29.700 0.069 0.000 1.261 44 E HN 0.559 nan 8.360 nan 0.000 0.436 45 K N 1.078 121.517 120.400 0.065 0.000 2.498 45 K HA 0.599 4.917 4.320 -0.003 0.000 0.254 45 K C -1.929 174.694 176.600 0.037 0.000 0.933 45 K CA -0.547 55.768 56.287 0.046 0.000 0.806 45 K CB 1.971 34.497 32.500 0.043 0.000 1.301 45 K HN 0.378 nan 8.250 nan 0.000 0.432 46 A N 5.233 128.067 122.820 0.024 0.000 2.366 46 A HA 0.456 4.774 4.320 -0.003 0.000 0.322 46 A C -0.692 176.894 177.584 0.004 0.000 1.397 46 A CA -0.682 51.365 52.037 0.016 0.000 0.984 46 A CB -0.453 18.554 19.000 0.013 0.000 1.149 46 A HN 0.666 nan 8.150 nan 0.000 0.540 47 L N 2.313 123.536 121.223 -0.001 0.000 2.290 47 L HA 0.189 4.528 4.340 -0.003 0.000 0.284 47 L C 1.492 178.346 176.870 -0.026 0.000 1.078 47 L CA -0.394 54.437 54.840 -0.015 0.000 0.815 47 L CB 1.232 43.279 42.059 -0.020 0.000 1.162 47 L HN 0.898 nan 8.230 nan 0.000 0.435 48 Q N 2.015 121.801 119.800 -0.024 0.000 2.187 48 Q HA -0.042 4.296 4.340 -0.003 0.000 0.199 48 Q C 0.423 176.403 176.000 -0.033 0.000 0.957 48 Q CA 0.768 56.556 55.803 -0.024 0.000 0.857 48 Q CB 0.455 29.184 28.738 -0.016 0.000 0.929 48 Q HN 0.808 nan 8.270 nan 0.000 0.453 49 S N -1.202 114.481 115.700 -0.029 0.000 2.685 49 S HA 0.651 5.119 4.470 -0.003 0.000 0.282 49 S C -1.044 173.525 174.600 -0.053 0.000 1.159 49 S CA -1.107 57.081 58.200 -0.021 0.000 0.833 49 S CB 1.544 64.809 63.200 0.109 0.000 1.151 49 S HN 0.181 nan 8.310 nan 0.000 0.485 50 N N 0.261 118.893 118.700 -0.115 0.000 2.324 50 N HA 0.435 5.173 4.740 -0.003 0.000 0.285 50 N C -2.182 173.086 175.510 -0.403 0.000 1.076 50 N CA -0.353 52.535 53.050 -0.270 0.000 0.864 50 N CB 1.857 40.170 38.487 -0.291 0.000 1.632 50 N HN 0.742 nan 8.380 nan 0.000 0.478 51 H N 0.661 119.350 119.070 -0.635 0.000 2.782 51 H HA 0.512 5.067 4.556 -0.002 0.000 0.347 51 H C -1.176 173.766 175.328 -0.644 0.000 1.038 51 H CA -0.148 55.648 56.048 -0.419 0.000 1.255 51 H CB 1.012 30.628 29.762 -0.243 0.000 1.623 51 H HN 0.354 nan 8.280 nan 0.000 0.525 52 F N 1.070 121.071 119.950 0.085 0.000 2.540 52 F HA 0.477 5.002 4.527 -0.002 0.000 0.317 52 F C 0.019 175.825 175.800 0.010 0.000 1.104 52 F CA -0.655 57.359 58.000 0.024 0.000 0.913 52 F CB 2.130 41.120 39.000 -0.018 0.000 1.170 52 F HN 0.337 nan 8.300 nan 0.000 0.450 53 E N 4.477 124.774 120.200 0.161 0.000 2.292 53 E HA 0.787 5.136 4.350 -0.003 0.000 0.272 53 E C -1.352 175.260 176.600 0.020 0.000 0.881 53 E CA -0.885 55.545 56.400 0.050 0.000 0.754 53 E CB 3.271 33.035 29.700 0.107 0.000 1.201 53 E HN 0.665 nan 8.360 nan 0.000 0.425 54 L N -1.766 119.408 121.223 -0.083 0.000 2.869 54 L HA 0.674 5.012 4.340 -0.003 0.000 0.265 54 L C -1.267 175.605 176.870 0.003 0.000 1.011 54 L CA -0.907 53.926 54.840 -0.013 0.000 0.913 54 L CB 2.078 44.124 42.059 -0.023 0.000 1.490 54 L HN 0.308 nan 8.230 nan 0.000 0.410 55 S N 1.481 117.262 115.700 0.135 0.000 2.500 55 S HA 0.883 5.351 4.470 -0.003 0.000 0.301 55 S C -0.595 174.259 174.600 0.423 0.000 1.092 55 S CA -0.590 57.779 58.200 0.282 0.000 1.030 55 S CB 1.707 65.092 63.200 0.308 0.000 1.031 55 S HN 0.756 nan 8.310 nan 0.000 0.483 56 I N -0.306 120.488 120.570 0.372 0.000 2.934 56 I HA 0.755 4.924 4.170 -0.003 0.000 0.306 56 I C -1.203 174.891 176.117 -0.037 0.000 1.110 56 I CA -0.963 60.466 61.300 0.215 0.000 1.019 56 I CB 2.236 40.242 38.000 0.010 0.000 1.227 56 I HN 0.484 nan 8.210 nan 0.000 0.434 57 K N 2.495 122.671 120.400 -0.373 0.000 2.541 57 K HA 0.647 4.965 4.320 -0.003 0.000 0.250 57 K C -1.388 175.048 176.600 -0.274 0.000 0.950 57 K CA -0.202 55.731 56.287 -0.591 0.000 0.805 57 K CB 2.044 33.695 32.500 -1.415 0.000 1.166 57 K HN 0.949 nan 8.250 nan 0.000 0.430 58 T N 1.773 116.215 114.554 -0.186 0.000 2.786 58 T HA 0.258 4.607 4.350 -0.003 0.000 0.316 58 T C -0.865 173.742 174.700 -0.155 0.000 1.503 58 T CA -0.449 61.558 62.100 -0.156 0.000 1.019 58 T CB 1.592 70.464 68.868 0.007 0.000 1.415 58 T HN 0.697 nan 8.240 nan 0.000 0.496 59 E N 0.576 120.675 120.200 -0.167 0.000 2.583 59 E HA 0.423 4.771 4.350 -0.003 0.000 0.213 59 E C 0.342 176.870 176.600 -0.120 0.000 0.989 59 E CA -0.386 55.930 56.400 -0.140 0.000 0.991 59 E CB 1.001 30.617 29.700 -0.140 0.000 1.040 59 E HN 0.682 nan 8.360 nan 0.000 0.481 60 A N 1.125 123.873 122.820 -0.121 0.000 2.407 60 A HA 0.208 4.527 4.320 -0.003 0.000 0.248 60 A C 1.208 178.755 177.584 -0.061 0.000 1.082 60 A CA 0.034 52.016 52.037 -0.092 0.000 0.785 60 A CB 0.258 19.199 19.000 -0.098 0.000 1.020 60 A HN 0.186 nan 8.150 nan 0.000 0.489 61 T N -1.152 113.371 114.554 -0.051 0.000 3.001 61 T HA 0.246 4.594 4.350 -0.003 0.000 0.251 61 T C 0.229 174.917 174.700 -0.019 0.000 1.040 61 T CA 0.079 62.152 62.100 -0.045 0.000 0.985 61 T CB 0.123 68.967 68.868 -0.039 0.000 1.011 61 T HN 0.618 nan 8.240 nan 0.000 0.509 62 Q N 0.543 120.334 119.800 -0.016 0.000 2.315 62 Q HA 0.688 5.027 4.340 -0.003 0.000 0.273 62 Q C -0.608 175.391 176.000 -0.002 0.000 1.053 62 Q CA -0.686 55.108 55.803 -0.015 0.000 0.817 62 Q CB 2.323 31.054 28.738 -0.012 0.000 1.326 62 Q HN 0.485 nan 8.270 nan 0.000 0.423 63 G N 0.879 109.667 108.800 -0.020 0.000 2.402 63 G HA2 0.314 4.272 3.960 -0.003 0.000 0.301 63 G HA3 0.314 4.272 3.960 -0.003 0.000 0.301 63 G C -2.204 172.667 174.900 -0.048 0.000 1.615 63 G CA -0.840 44.282 45.100 0.038 0.000 0.889 63 G HN 0.345 nan 8.290 nan 0.000 0.647 64 L N 2.215 123.424 121.223 -0.022 0.000 2.265 64 L HA 0.616 4.954 4.340 -0.003 0.000 0.288 64 L C 0.935 177.751 176.870 -0.089 0.000 1.058 64 L CA -0.431 54.362 54.840 -0.078 0.000 0.809 64 L CB 0.567 42.628 42.059 0.003 0.000 1.179 64 L HN 0.571 nan 8.230 nan 0.000 0.429 65 I N 4.478 124.917 120.570 -0.219 0.000 2.385 65 I HA 0.082 4.250 4.170 -0.003 0.000 0.244 65 I C 0.254 176.230 176.117 -0.236 0.000 1.089 65 I CA 0.546 61.599 61.300 -0.412 0.000 1.410 65 I CB 0.141 37.864 38.000 -0.461 0.000 1.117 65 I HN 0.513 nan 8.210 nan 0.000 0.429 66 L N -0.282 120.868 121.223 -0.121 0.000 2.505 66 L HA 0.386 4.724 4.340 -0.003 0.000 0.259 66 L C -2.302 174.630 176.870 0.104 0.000 0.952 66 L CA -0.609 54.206 54.840 -0.041 0.000 0.840 66 L CB 2.735 44.644 42.059 -0.251 0.000 1.358 66 L HN 0.124 nan 8.230 nan 0.000 0.409 67 W N 4.501 125.834 121.300 0.054 0.000 2.756 67 W HA 0.520 5.178 4.660 -0.003 0.000 0.333 67 W C -1.686 174.947 176.519 0.190 0.000 1.025 67 W CA -0.582 56.831 57.345 0.112 0.000 1.246 67 W CB 2.113 31.639 29.460 0.109 0.000 1.358 67 W HN 0.582 nan 8.180 nan 0.000 0.444 68 S N 4.311 120.026 115.700 0.026 0.000 2.474 68 S HA 0.858 5.326 4.470 -0.003 0.000 0.321 68 S C -0.190 174.504 174.600 0.156 0.000 1.080 68 S CA 0.445 58.765 58.200 0.201 0.000 1.106 68 S CB 0.657 63.998 63.200 0.235 0.000 0.984 68 S HN 1.008 nan 8.310 nan 0.000 0.464 69 G N 3.428 112.457 108.800 0.381 0.000 2.350 69 G HA2 0.091 4.049 3.960 -0.003 0.000 0.305 69 G HA3 0.091 4.049 3.960 -0.003 0.000 0.305 69 G C -0.154 175.027 174.900 0.468 0.000 1.479 69 G CA -0.439 44.895 45.100 0.390 0.000 0.949 69 G HN 0.612 nan 8.290 nan 0.000 0.651 70 K N -0.428 120.181 120.400 0.347 0.000 2.209 70 K HA 0.194 4.512 4.320 -0.003 0.000 0.204 70 K C 1.870 178.605 176.600 0.224 0.000 1.048 70 K CA 2.029 58.479 56.287 0.273 0.000 0.940 70 K CB -0.348 32.271 32.500 0.199 0.000 0.729 70 K HN 2.143 nan 8.250 nan 0.000 0.451 71 G N 0.028 108.981 108.800 0.255 0.000 2.175 71 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.244 71 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.244 71 G C -0.013 174.880 174.900 -0.011 0.000 0.982 71 G CA 0.287 45.413 45.100 0.044 0.000 0.641 71 G HN 0.184 nan 8.290 nan 0.000 0.527 72 L N 0.125 121.389 121.223 0.068 0.000 2.439 72 L HA 0.424 4.763 4.340 -0.003 0.000 0.259 72 L C 1.876 178.780 176.870 0.057 0.000 1.129 72 L CA -0.779 54.085 54.840 0.039 0.000 0.803 72 L CB 0.360 42.452 42.059 0.055 0.000 1.161 72 L HN 0.073 nan 8.230 nan 0.000 0.462 73 E N 0.809 121.027 120.200 0.031 0.000 2.160 73 E HA -0.238 4.110 4.350 -0.003 0.000 0.195 73 E C 1.844 178.494 176.600 0.082 0.000 0.991 73 E CA 1.557 57.982 56.400 0.041 0.000 0.810 73 E CB -0.016 29.696 29.700 0.020 0.000 0.742 73 E HN 0.513 nan 8.360 nan 0.000 0.466 74 R N 0.650 121.199 120.500 0.081 0.000 2.275 74 R HA 0.106 4.444 4.340 -0.003 0.000 0.199 74 R C 0.696 177.071 176.300 0.125 0.000 0.989 74 R CA 0.156 56.310 56.100 0.089 0.000 1.016 74 R CB 0.159 30.499 30.300 0.067 0.000 0.918 74 R HN -0.197 nan 8.270 nan 0.000 0.473 75 S N 1.801 117.600 115.700 0.165 0.000 2.549 75 S HA 0.067 4.535 4.470 -0.003 0.000 0.279 75 S C -0.502 174.266 174.600 0.279 0.000 1.321 75 S CA -0.535 57.791 58.200 0.210 0.000 1.054 75 S CB 0.875 64.223 63.200 0.247 0.000 0.899 75 S HN 0.205 nan 8.310 nan 0.000 0.497 76 D N 1.310 121.820 120.400 0.183 0.000 2.361 76 D HA 0.403 5.042 4.640 -0.003 0.000 0.239 76 D C -0.202 176.213 176.300 0.192 0.000 1.200 76 D CA 0.444 54.498 54.000 0.091 0.000 0.915 76 D CB 0.279 41.092 40.800 0.021 0.000 1.170 76 D HN 0.606 nan 8.370 nan 0.000 0.444 77 Y N -1.874 118.401 120.300 -0.040 0.000 2.641 77 Y HA 0.613 5.161 4.550 -0.003 0.000 0.333 77 Y C -1.685 174.049 175.900 -0.276 0.000 1.174 77 Y CA -1.303 56.642 58.100 -0.259 0.000 1.057 77 Y CB 1.058 39.166 38.460 -0.587 0.000 1.322 77 Y HN 0.292 nan 8.280 nan 0.000 0.457 78 I N 2.218 122.668 120.570 -0.201 0.000 2.569 78 I HA 0.931 5.099 4.170 -0.003 0.000 0.290 78 I C -1.470 174.502 176.117 -0.241 0.000 1.088 78 I CA -0.749 60.490 61.300 -0.100 0.000 1.047 78 I CB 1.583 39.589 38.000 0.010 0.000 1.237 78 I HN 1.105 nan 8.210 nan 0.000 0.421 79 A N 7.526 130.256 122.820 -0.150 0.000 2.556 79 A HA 0.844 5.163 4.320 -0.003 0.000 0.294 79 A C -1.956 175.622 177.584 -0.011 0.000 1.091 79 A CA -0.611 51.347 52.037 -0.132 0.000 0.704 79 A CB 1.754 20.709 19.000 -0.075 0.000 1.300 79 A HN 0.646 nan 8.150 nan 0.000 0.406 80 L N 0.811 121.988 121.223 -0.076 0.000 2.362 80 L HA 0.830 5.168 4.340 -0.003 0.000 0.275 80 L C 0.164 176.952 176.870 -0.137 0.000 0.998 80 L CA -0.481 54.297 54.840 -0.103 0.000 0.820 80 L CB 1.906 43.840 42.059 -0.208 0.000 1.270 80 L HN 0.982 nan 8.230 nan 0.000 0.415 81 A N 3.593 126.304 122.820 -0.182 0.000 2.587 81 A HA 0.791 5.110 4.320 -0.003 0.000 0.293 81 A C -1.171 176.293 177.584 -0.200 0.000 1.087 81 A CA -0.526 51.313 52.037 -0.330 0.000 0.692 81 A CB 1.484 19.945 19.000 -0.898 0.000 1.291 81 A HN 0.610 nan 8.150 nan 0.000 0.407 82 I N 1.358 121.833 120.570 -0.159 0.000 2.315 82 I HA 0.441 4.609 4.170 -0.003 0.000 0.291 82 I C -0.873 175.208 176.117 -0.059 0.000 1.006 82 I CA -0.633 60.629 61.300 -0.063 0.000 1.265 82 I CB 1.489 39.480 38.000 -0.015 0.000 1.387 82 I HN 0.262 nan 8.210 nan 0.000 0.475 83 V N 5.358 125.279 119.914 0.011 0.000 2.444 83 V HA 0.249 4.367 4.120 -0.003 0.000 0.294 83 V C -0.352 175.814 176.094 0.121 0.000 1.022 83 V CA -0.595 61.733 62.300 0.046 0.000 0.850 83 V CB 1.440 33.307 31.823 0.073 0.000 0.992 83 V HN 0.791 nan 8.190 nan 0.000 0.426 84 D N 4.270 124.727 120.400 0.096 0.000 2.708 84 D HA -0.188 4.450 4.640 -0.003 0.000 0.236 84 D C 1.328 177.734 176.300 0.177 0.000 1.146 84 D CA 1.837 55.917 54.000 0.133 0.000 0.662 84 D CB -1.090 39.807 40.800 0.161 0.000 1.059 84 D HN 1.458 nan 8.370 nan 0.000 0.428 85 G N -1.499 107.313 108.800 0.020 0.000 2.162 85 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 85 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 85 G C 0.098 174.713 174.900 -0.476 0.000 0.976 85 G CA 0.318 45.289 45.100 -0.215 0.000 0.655 85 G HN 0.431 nan 8.290 nan 0.000 0.533 86 F N -0.596 119.351 119.950 -0.005 0.000 2.565 86 F HA 0.623 5.148 4.527 -0.003 0.000 0.313 86 F C 0.514 176.304 175.800 -0.016 0.000 1.091 86 F CA -1.173 56.824 58.000 -0.005 0.000 0.915 86 F CB 2.029 41.029 39.000 0.000 0.000 1.208 86 F HN -0.002 nan 8.300 nan 0.000 0.453 87 V N 2.929 122.928 119.914 0.141 0.000 2.715 87 V HA 0.276 4.394 4.120 -0.003 0.000 0.299 87 V C -0.235 175.902 176.094 0.072 0.000 1.054 87 V CA -0.140 62.193 62.300 0.056 0.000 1.077 87 V CB 0.976 32.808 31.823 0.015 0.000 0.972 87 V HN 0.840 nan 8.190 nan 0.000 0.484 88 Q N 4.253 124.077 119.800 0.040 0.000 2.456 88 Q HA 0.781 5.119 4.340 -0.003 0.000 0.284 88 Q C -1.040 174.998 176.000 0.064 0.000 1.061 88 Q CA -0.931 54.907 55.803 0.059 0.000 0.799 88 Q CB 2.627 31.419 28.738 0.089 0.000 1.445 88 Q HN 0.666 nan 8.270 nan 0.000 0.411 89 M N 2.568 122.210 119.600 0.070 0.000 2.383 89 M HA 0.600 5.078 4.480 -0.003 0.000 0.325 89 M C -1.849 174.510 176.300 0.097 0.000 1.092 89 M CA -0.568 54.786 55.300 0.091 0.000 0.961 89 M CB 2.087 34.739 32.600 0.088 0.000 1.672 89 M HN 0.868 nan 8.290 nan 0.000 0.438 90 M N 4.836 124.514 119.600 0.129 0.000 2.457 90 M HA 0.531 5.009 4.480 -0.003 0.000 0.300 90 M C -1.968 174.364 176.300 0.052 0.000 1.141 90 M CA -0.671 54.646 55.300 0.029 0.000 0.901 90 M CB 2.504 35.142 32.600 0.063 0.000 1.687 90 M HN 0.747 nan 8.290 nan 0.000 0.449 91 Y N -0.485 119.707 120.300 -0.179 0.000 2.519 91 Y HA 0.732 5.280 4.550 -0.002 0.000 0.336 91 Y C -1.670 173.919 175.900 -0.520 0.000 1.089 91 Y CA -1.289 56.566 58.100 -0.407 0.000 1.025 91 Y CB 1.237 39.544 38.460 -0.256 0.000 1.318 91 Y HN 0.498 nan 8.280 nan 0.000 0.452 92 D N 3.162 123.124 120.400 -0.730 0.000 2.549 92 D HA 0.367 5.005 4.640 -0.003 0.000 0.251 92 D C -0.430 175.691 176.300 -0.298 0.000 1.153 92 D CA -0.510 53.190 54.000 -0.501 0.000 0.861 92 D CB 1.874 42.324 40.800 -0.585 0.000 1.207 92 D HN 0.819 nan 8.370 nan 0.000 0.543 93 L N 2.472 123.633 121.223 -0.103 0.000 2.640 93 L HA 0.390 4.729 4.340 -0.003 0.000 0.230 93 L C 1.477 178.328 176.870 -0.031 0.000 1.123 93 L CA 0.256 55.068 54.840 -0.045 0.000 0.900 93 L CB 0.363 42.426 42.059 0.008 0.000 1.146 93 L HN 0.700 nan 8.230 nan 0.000 0.484 94 G N -0.796 107.980 108.800 -0.040 0.000 2.205 94 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.180 94 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.180 94 G C 0.544 175.436 174.900 -0.013 0.000 1.004 94 G CA 0.100 45.193 45.100 -0.013 0.000 0.670 94 G HN 0.194 nan 8.290 nan 0.000 0.496 95 S N 1.047 116.732 115.700 -0.025 0.000 2.855 95 S HA 0.495 4.963 4.470 -0.003 0.000 0.249 95 S C 0.147 174.724 174.600 -0.037 0.000 1.033 95 S CA 0.465 58.651 58.200 -0.023 0.000 1.038 95 S CB 0.503 63.693 63.200 -0.017 0.000 0.960 95 S HN 0.646 nan 8.310 nan 0.000 0.548 96 K N 0.411 120.782 120.400 -0.048 0.000 8.802 96 K HA -0.091 4.228 4.320 -0.003 0.000 0.670 96 K C -3.431 173.100 176.600 -0.115 0.000 2.556 96 K CA -0.434 55.817 56.287 -0.060 0.000 1.923 96 K CB -1.390 31.085 32.500 -0.043 0.000 2.053 96 K HN 0.111 nan 8.250 nan 0.000 0.368 97 P HA 0.335 nan 4.420 nan 0.000 0.276 97 P C -0.944 176.208 177.300 -0.246 0.000 1.244 97 P CA -0.699 62.272 63.100 -0.215 0.000 0.801 97 P CB 0.915 32.540 31.700 -0.126 0.000 1.006 98 V N 2.137 121.804 119.914 -0.411 0.000 2.769 98 V HA 0.510 4.628 4.120 -0.003 0.000 0.312 98 V C -1.032 174.852 176.094 -0.349 0.000 1.061 98 V CA -0.873 61.196 62.300 -0.386 0.000 0.931 98 V CB 2.198 33.716 31.823 -0.509 0.000 1.010 98 V HN 0.164 nan 8.190 nan 0.000 0.433 99 V N 6.980 126.774 119.914 -0.200 0.000 2.487 99 V HA 0.558 4.676 4.120 -0.003 0.000 0.298 99 V C -0.856 175.186 176.094 -0.086 0.000 1.028 99 V CA -0.616 61.617 62.300 -0.113 0.000 0.860 99 V CB 1.503 33.297 31.823 -0.048 0.000 0.991 99 V HN 0.671 nan 8.190 nan 0.000 0.427 100 L N 5.188 126.380 121.223 -0.052 0.000 2.325 100 L HA 0.619 4.958 4.340 -0.003 0.000 0.281 100 L C -0.008 176.858 176.870 -0.007 0.000 1.004 100 L CA -0.111 54.709 54.840 -0.033 0.000 0.823 100 L CB 1.520 43.566 42.059 -0.022 0.000 1.236 100 L HN 0.599 nan 8.230 nan 0.000 0.415 101 R N 1.765 122.254 120.500 -0.018 0.000 2.445 101 R HA 0.607 4.945 4.340 -0.003 0.000 0.308 101 R C -0.247 176.045 176.300 -0.013 0.000 0.961 101 R CA -0.290 55.804 56.100 -0.010 0.000 0.862 101 R CB 1.640 31.915 30.300 -0.042 0.000 1.144 101 R HN 0.678 nan 8.270 nan 0.000 0.447 102 S N 0.995 116.718 115.700 0.037 0.000 2.603 102 S HA 0.055 4.523 4.470 -0.003 0.000 0.268 102 S C 1.075 175.718 174.600 0.072 0.000 1.317 102 S CA -0.039 58.203 58.200 0.070 0.000 1.012 102 S CB 1.094 64.365 63.200 0.118 0.000 0.926 102 S HN 0.736 nan 8.310 nan 0.000 0.539 103 T N 0.194 114.803 114.554 0.090 0.000 3.069 103 T HA 0.272 4.620 4.350 -0.003 0.000 0.252 103 T C 0.051 174.952 174.700 0.337 0.000 1.053 103 T CA -0.235 61.911 62.100 0.077 0.000 0.964 103 T CB -0.166 68.714 68.868 0.019 0.000 1.005 103 T HN 0.279 nan 8.240 nan 0.000 0.532 104 V N 3.854 123.973 119.914 0.343 0.000 2.385 104 V HA 0.355 4.473 4.120 -0.003 0.000 0.269 104 V C -2.423 173.746 176.094 0.124 0.000 1.043 104 V CA -2.244 60.197 62.300 0.234 0.000 0.906 104 V CB 0.924 32.824 31.823 0.128 0.000 0.995 104 V HN 0.208 nan 8.190 nan 0.000 0.467 105 P HA 0.085 nan 4.420 nan 0.000 0.262 105 P C 0.456 177.618 177.300 -0.231 0.000 1.199 105 P CA 0.163 62.998 63.100 -0.442 0.000 0.763 105 P CB 0.631 32.177 31.700 -0.258 0.000 0.790 106 I N 3.593 124.004 120.570 -0.265 0.000 3.228 106 I HA -0.009 4.159 4.170 -0.003 0.000 0.279 106 I C 0.971 177.025 176.117 -0.105 0.000 1.221 106 I CA 0.442 61.671 61.300 -0.118 0.000 1.458 106 I CB -0.270 37.683 38.000 -0.079 0.000 1.105 106 I HN 0.207 nan 8.210 nan 0.000 0.445 107 N N 0.362 118.971 118.700 -0.152 0.000 2.906 107 N HA -0.047 4.692 4.740 -0.003 0.000 0.282 107 N C 0.866 176.307 175.510 -0.116 0.000 1.293 107 N CA 0.840 53.814 53.050 -0.127 0.000 1.059 107 N CB -0.924 37.483 38.487 -0.134 0.000 1.388 107 N HN 0.417 nan 8.380 nan 0.000 0.533 108 T N -3.838 110.659 114.554 -0.094 0.000 3.044 108 T HA 0.051 4.399 4.350 -0.003 0.000 0.250 108 T C 0.758 175.318 174.700 -0.234 0.000 1.081 108 T CA -0.147 61.907 62.100 -0.076 0.000 1.040 108 T CB -0.219 68.696 68.868 0.078 0.000 0.962 108 T HN 0.291 nan 8.240 nan 0.000 0.506 109 N N 0.945 119.503 118.700 -0.236 0.000 2.782 109 N HA -0.178 4.560 4.740 -0.003 0.000 0.251 109 N C -0.960 174.290 175.510 -0.433 0.000 1.101 109 N CA 0.683 53.534 53.050 -0.331 0.000 0.764 109 N CB -2.133 36.159 38.487 -0.324 0.000 1.122 109 N HN 0.822 nan 8.380 nan 0.000 0.561 110 H N -1.643 117.353 119.070 -0.124 0.000 2.492 110 H HA 0.359 4.913 4.556 -0.003 0.000 0.345 110 H C -0.409 174.887 175.328 -0.054 0.000 1.136 110 H CA -0.741 55.267 56.048 -0.067 0.000 1.202 110 H CB 0.502 30.274 29.762 0.015 0.000 1.524 110 H HN 0.133 nan 8.280 nan 0.000 0.506 111 W N 2.461 123.869 121.300 0.180 0.000 2.417 111 W HA 0.091 4.750 4.660 -0.002 0.000 0.332 111 W C -0.113 176.479 176.519 0.121 0.000 1.413 111 W CA 0.375 57.797 57.345 0.128 0.000 1.299 111 W CB 0.413 29.939 29.460 0.110 0.000 1.304 111 W HN 0.374 nan 8.180 nan 0.000 0.565 112 T N 3.058 117.820 114.554 0.347 0.000 2.848 112 T HA 0.112 4.460 4.350 -0.003 0.000 0.285 112 T C -1.066 173.787 174.700 0.256 0.000 0.995 112 T CA -0.711 61.535 62.100 0.244 0.000 0.970 112 T CB 0.963 69.917 68.868 0.143 0.000 0.976 112 T HN 0.238 nan 8.240 nan 0.000 0.441 113 H N 2.298 121.447 119.070 0.132 0.000 2.582 113 H HA 0.622 5.176 4.556 -0.003 0.000 0.345 113 H C -0.672 174.706 175.328 0.083 0.000 1.104 113 H CA -0.377 55.733 56.048 0.104 0.000 1.390 113 H CB 0.366 30.177 29.762 0.082 0.000 1.461 113 H HN 0.471 nan 8.280 nan 0.000 0.551 114 I N 4.759 125.051 120.570 -0.463 0.000 2.466 114 I HA 0.281 4.449 4.170 -0.003 0.000 0.289 114 I C -0.682 175.205 176.117 -0.384 0.000 1.026 114 I CA -0.755 60.375 61.300 -0.283 0.000 1.078 114 I CB 1.773 39.683 38.000 -0.150 0.000 1.249 114 I HN 0.435 nan 8.210 nan 0.000 0.429 115 K N 5.375 125.692 120.400 -0.139 0.000 2.450 115 K HA 0.787 5.106 4.320 -0.003 0.000 0.257 115 K C -1.109 175.530 176.600 0.065 0.000 0.953 115 K CA -0.550 55.746 56.287 0.016 0.000 0.844 115 K CB 2.418 35.006 32.500 0.147 0.000 1.103 115 K HN 0.691 nan 8.250 nan 0.000 0.429 116 A N 3.784 126.677 122.820 0.122 0.000 2.385 116 A HA 0.620 4.938 4.320 -0.003 0.000 0.290 116 A C -1.515 176.157 177.584 0.146 0.000 1.094 116 A CA -0.721 51.367 52.037 0.085 0.000 0.729 116 A CB 0.472 19.532 19.000 0.101 0.000 1.194 116 A HN 0.746 nan 8.150 nan 0.000 0.442 117 Y N 0.042 120.286 120.300 -0.094 0.000 2.615 117 Y HA 0.878 5.427 4.550 -0.002 0.000 0.341 117 Y C -0.592 175.111 175.900 -0.328 0.000 1.089 117 Y CA -1.243 56.640 58.100 -0.360 0.000 1.049 117 Y CB 1.425 39.450 38.460 -0.725 0.000 1.296 117 Y HN 0.724 nan 8.280 nan 0.000 0.470 118 R N 1.683 122.034 120.500 -0.249 0.000 2.564 118 R HA 0.747 5.085 4.340 -0.003 0.000 0.284 118 R C -2.514 173.694 176.300 -0.154 0.000 1.031 118 R CA -0.834 55.099 56.100 -0.279 0.000 0.904 118 R CB 2.347 32.303 30.300 -0.574 0.000 1.199 118 R HN 0.757 nan 8.270 nan 0.000 0.443 119 V N 5.978 125.862 119.914 -0.051 0.000 2.380 119 V HA 0.253 4.371 4.120 -0.003 0.000 0.286 119 V C 0.347 176.429 176.094 -0.019 0.000 1.015 119 V CA -0.407 61.895 62.300 0.004 0.000 0.834 119 V CB 1.018 32.887 31.823 0.077 0.000 1.009 119 V HN 1.048 nan 8.190 nan 0.000 0.428 120 Q N 2.832 122.609 119.800 -0.039 0.000 1.786 120 Q HA -0.340 3.998 4.340 -0.003 0.000 0.369 120 Q C 1.364 177.351 176.000 -0.020 0.000 0.796 120 Q CA 2.279 58.067 55.803 -0.025 0.000 0.877 120 Q CB -0.574 28.164 28.738 -0.000 0.000 3.276 120 Q HN 0.720 nan 8.270 nan 0.000 0.718 121 R N 1.166 121.684 120.500 0.030 0.000 2.246 121 R HA 0.109 4.447 4.340 -0.003 0.000 0.199 121 R C 0.107 176.494 176.300 0.145 0.000 0.984 121 R CA 0.303 56.463 56.100 0.100 0.000 1.015 121 R CB 0.133 30.474 30.300 0.069 0.000 0.930 121 R HN 0.318 nan 8.270 nan 0.000 0.475 122 E N 0.470 120.712 120.200 0.071 0.000 2.289 122 E HA 0.266 4.614 4.350 -0.003 0.000 0.278 122 E C -0.204 176.418 176.600 0.038 0.000 1.032 122 E CA -0.369 56.071 56.400 0.067 0.000 0.854 122 E CB 1.539 31.265 29.700 0.043 0.000 1.046 122 E HN 0.200 nan 8.360 nan 0.000 0.409 123 G N 0.979 109.821 108.800 0.069 0.000 2.533 123 G HA2 0.560 4.518 3.960 -0.003 0.000 0.304 123 G HA3 0.560 4.518 3.960 -0.003 0.000 0.304 123 G C -1.058 173.734 174.900 -0.181 0.000 1.263 123 G CA -0.636 44.449 45.100 -0.025 0.000 0.964 123 G HN 0.448 nan 8.290 nan 0.000 0.479 124 S N -0.673 114.779 115.700 -0.413 0.000 2.546 124 S HA 0.684 5.153 4.470 -0.003 0.000 0.272 124 S C -1.516 172.874 174.600 -0.349 0.000 1.140 124 S CA -0.748 57.178 58.200 -0.456 0.000 0.920 124 S CB 1.908 64.623 63.200 -0.809 0.000 1.083 124 S HN 1.114 nan 8.310 nan 0.000 0.476 125 L N 1.961 123.084 121.223 -0.167 0.000 2.409 125 L HA 0.672 5.011 4.340 -0.003 0.000 0.272 125 L C -0.949 175.901 176.870 -0.035 0.000 0.980 125 L CA -0.122 54.670 54.840 -0.080 0.000 0.826 125 L CB 1.902 43.941 42.059 -0.033 0.000 1.268 125 L HN 0.996 nan 8.230 nan 0.000 0.407 126 Q N 4.403 124.202 119.800 -0.002 0.000 2.294 126 Q HA 0.604 4.943 4.340 -0.003 0.000 0.264 126 Q C -2.014 174.016 176.000 0.050 0.000 0.992 126 Q CA -0.630 55.195 55.803 0.037 0.000 0.747 126 Q CB 2.029 30.809 28.738 0.070 0.000 1.262 126 Q HN 0.591 nan 8.270 nan 0.000 0.452 127 V N 3.930 123.878 119.914 0.057 0.000 2.427 127 V HA 0.680 4.798 4.120 -0.003 0.000 0.286 127 V C 1.034 177.186 176.094 0.096 0.000 1.034 127 V CA 0.580 62.920 62.300 0.066 0.000 0.893 127 V CB 0.700 32.561 31.823 0.064 0.000 0.982 127 V HN 1.085 nan 8.190 nan 0.000 0.452 128 G N 5.017 113.894 108.800 0.128 0.000 2.596 128 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.295 128 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.295 128 G C 0.396 175.366 174.900 0.118 0.000 1.240 128 G CA 0.512 45.691 45.100 0.131 0.000 0.985 128 G HN 0.694 nan 8.290 nan 0.000 0.555 129 N N 2.464 121.215 118.700 0.086 0.000 2.279 129 N HA 0.161 4.899 4.740 -0.003 0.000 0.226 129 N C 0.834 176.381 175.510 0.061 0.000 1.126 129 N CA 0.884 53.976 53.050 0.070 0.000 0.846 129 N CB 0.314 38.831 38.487 0.051 0.000 1.050 129 N HN 0.889 nan 8.380 nan 0.000 0.502 130 E N 0.175 120.414 120.200 0.066 0.000 2.409 130 E HA 0.350 4.699 4.350 -0.003 0.000 0.257 130 E C -0.129 176.499 176.600 0.048 0.000 1.150 130 E CA -0.673 55.761 56.400 0.056 0.000 0.942 130 E CB 0.869 30.606 29.700 0.061 0.000 0.979 130 E HN 0.014 nan 8.360 nan 0.000 0.447 131 A N 3.259 126.101 122.820 0.037 0.000 2.524 131 A HA 0.223 4.541 4.320 -0.003 0.000 0.250 131 A C -2.090 175.509 177.584 0.025 0.000 1.078 131 A CA -1.170 50.885 52.037 0.030 0.000 0.761 131 A CB -0.453 18.559 19.000 0.021 0.000 1.012 131 A HN 0.498 nan 8.150 nan 0.000 0.500 132 P HA 0.047 nan 4.420 nan 0.000 0.264 132 P C -0.388 176.905 177.300 -0.011 0.000 1.183 132 P CA 0.187 63.293 63.100 0.009 0.000 0.763 132 P CB 0.297 32.006 31.700 0.015 0.000 0.807 133 I N 3.113 123.668 120.570 -0.025 0.000 2.371 133 I HA 0.216 4.384 4.170 -0.003 0.000 0.290 133 I C 0.985 177.070 176.117 -0.054 0.000 1.028 133 I CA 0.168 61.449 61.300 -0.032 0.000 1.345 133 I CB 0.571 38.555 38.000 -0.027 0.000 1.407 133 I HN 0.373 nan 8.210 nan 0.000 0.501 134 T N 2.162 116.689 114.554 -0.044 0.000 2.916 134 T HA 0.935 5.283 4.350 -0.003 0.000 0.292 134 T C -0.158 174.521 174.700 -0.035 0.000 1.055 134 T CA -0.784 61.286 62.100 -0.050 0.000 1.009 134 T CB 2.659 71.504 68.868 -0.038 0.000 1.118 134 T HN 0.908 nan 8.240 nan 0.000 0.497 135 G N 0.018 108.802 108.800 -0.026 0.000 2.441 135 G HA2 0.577 4.535 3.960 -0.003 0.000 0.294 135 G HA3 0.577 4.535 3.960 -0.003 0.000 0.294 135 G C -1.638 173.262 174.900 -0.000 0.000 1.393 135 G CA -0.860 44.224 45.100 -0.027 0.000 0.796 135 G HN 0.891 nan 8.290 nan 0.000 0.494 136 S N -0.763 114.925 115.700 -0.019 0.000 2.541 136 S HA 0.741 5.209 4.470 -0.003 0.000 0.271 136 S C 0.160 174.728 174.600 -0.054 0.000 1.133 136 S CA -0.243 57.965 58.200 0.013 0.000 0.876 136 S CB 1.684 64.896 63.200 0.020 0.000 1.105 136 S HN 1.454 nan 8.310 nan 0.000 0.470 137 S N 1.908 117.584 115.700 -0.040 0.000 2.600 137 S HA 0.536 5.005 4.470 -0.003 0.000 0.265 137 S C -2.798 171.776 174.600 -0.043 0.000 1.325 137 S CA -1.045 57.092 58.200 -0.106 0.000 1.002 137 S CB -0.524 62.631 63.200 -0.075 0.000 0.921 137 S HN 0.371 nan 8.310 nan 0.000 0.554 138 P HA 0.178 nan 4.420 nan 0.000 0.270 138 P C -0.355 176.936 177.300 -0.014 0.000 1.223 138 P CA -0.428 62.652 63.100 -0.032 0.000 0.785 138 P CB 0.245 31.922 31.700 -0.037 0.000 0.923 139 L N 0.962 122.179 121.223 -0.010 0.000 2.506 139 L HA 0.261 4.599 4.340 -0.003 0.000 0.281 139 L C 1.616 178.484 176.870 -0.003 0.000 1.228 139 L CA 1.473 56.311 54.840 -0.004 0.000 0.850 139 L CB -0.609 41.447 42.059 -0.004 0.000 1.110 139 L HN 0.813 nan 8.230 nan 0.000 0.496 140 G N 1.641 110.441 108.800 0.001 0.000 1.742 140 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.185 140 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.185 140 G C -0.375 174.527 174.900 0.003 0.000 1.174 140 G CA -0.169 44.931 45.100 0.001 0.000 1.276 140 G HN 0.913 nan 8.290 nan 0.000 0.424 141 A N 0.868 123.690 122.820 0.003 0.000 2.450 141 A HA 0.596 4.914 4.320 -0.003 0.000 0.255 141 A C 1.315 178.904 177.584 0.010 0.000 1.096 141 A CA 1.749 53.789 52.037 0.004 0.000 0.778 141 A CB 0.240 19.241 19.000 0.001 0.000 1.031 141 A HN 2.004 nan 8.150 nan 0.000 0.494 142 T N -0.325 114.232 114.554 0.006 0.000 3.040 142 T HA 0.266 4.614 4.350 -0.003 0.000 0.266 142 T C 0.381 175.074 174.700 -0.011 0.000 1.005 142 T CA 0.116 62.218 62.100 0.003 0.000 0.906 142 T CB -0.078 68.792 68.868 0.003 0.000 1.082 142 T HN 0.683 nan 8.240 nan 0.000 0.531 143 Q N 0.661 120.455 119.800 -0.010 0.000 2.345 143 Q HA 0.627 4.965 4.340 -0.003 0.000 0.268 143 Q C -1.520 174.469 176.000 -0.018 0.000 1.054 143 Q CA -0.819 54.974 55.803 -0.017 0.000 0.835 143 Q CB 2.937 31.672 28.738 -0.006 0.000 1.339 143 Q HN 0.265 nan 8.270 nan 0.000 0.447 144 L N 2.679 123.887 121.223 -0.026 0.000 2.259 144 L HA 0.262 4.600 4.340 -0.003 0.000 0.288 144 L C -1.017 175.861 176.870 0.014 0.000 1.051 144 L CA -0.455 54.374 54.840 -0.017 0.000 0.824 144 L CB 0.594 42.631 42.059 -0.036 0.000 1.206 144 L HN 0.546 nan 8.230 nan 0.000 0.429 145 D N 3.476 123.894 120.400 0.029 0.000 2.336 145 D HA 0.214 4.852 4.640 -0.003 0.000 0.249 145 D C -0.060 176.287 176.300 0.078 0.000 1.213 145 D CA 0.287 54.316 54.000 0.049 0.000 0.870 145 D CB 1.580 42.408 40.800 0.047 0.000 1.076 145 D HN 0.394 nan 8.370 nan 0.000 0.483 146 T N -0.006 114.601 114.554 0.087 0.000 2.868 146 T HA 0.153 4.501 4.350 -0.003 0.000 0.306 146 T C 0.030 174.809 174.700 0.132 0.000 1.224 146 T CA -0.778 61.397 62.100 0.124 0.000 1.012 146 T CB 1.527 70.475 68.868 0.135 0.000 1.221 146 T HN 0.248 nan 8.240 nan 0.000 0.499 147 D N 0.539 121.041 120.400 0.169 0.000 2.340 147 D HA 0.223 4.862 4.640 -0.003 0.000 0.220 147 D C 1.446 177.906 176.300 0.267 0.000 1.039 147 D CA 0.942 55.058 54.000 0.193 0.000 0.866 147 D CB -0.269 40.642 40.800 0.184 0.000 0.913 147 D HN 1.185 nan 8.370 nan 0.000 0.523 148 G N -0.226 108.700 108.800 0.210 0.000 2.176 148 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.232 148 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.232 148 G C 0.489 175.515 174.900 0.210 0.000 0.986 148 G CA 0.093 45.269 45.100 0.126 0.000 0.643 148 G HN 0.782 nan 8.290 nan 0.000 0.522 149 A N -0.221 122.789 122.820 0.317 0.000 2.462 149 A HA 0.699 5.018 4.320 -0.003 0.000 0.243 149 A C -0.096 177.706 177.584 0.364 0.000 1.076 149 A CA 0.834 53.083 52.037 0.353 0.000 0.773 149 A CB 0.905 20.166 19.000 0.434 0.000 1.010 149 A HN 1.649 nan 8.150 nan 0.000 0.493 150 L N 2.186 123.593 121.223 0.307 0.000 2.470 150 L HA 0.761 5.099 4.340 -0.003 0.000 0.268 150 L C -1.870 175.173 176.870 0.288 0.000 0.964 150 L CA -0.228 54.823 54.840 0.352 0.000 0.839 150 L CB 1.400 43.626 42.059 0.278 0.000 1.276 150 L HN 0.756 nan 8.230 nan 0.000 0.403 151 W N 5.429 126.927 121.300 0.331 0.000 2.632 151 W HA 0.700 5.359 4.660 -0.002 0.000 0.328 151 W C -1.132 175.559 176.519 0.286 0.000 1.044 151 W CA -0.474 57.054 57.345 0.306 0.000 1.225 151 W CB 1.909 31.493 29.460 0.206 0.000 1.396 151 W HN 0.318 nan 8.180 nan 0.000 0.499 152 L N 2.432 123.975 121.223 0.534 0.000 2.341 152 L HA 0.758 5.096 4.340 -0.003 0.000 0.278 152 L C 0.816 177.944 176.870 0.430 0.000 1.005 152 L CA 0.520 55.580 54.840 0.366 0.000 0.818 152 L CB 1.620 43.921 42.059 0.404 0.000 1.259 152 L HN 0.794 nan 8.230 nan 0.000 0.418 153 G N 2.425 111.313 108.800 0.146 0.000 2.253 153 G HA2 0.064 4.022 3.960 -0.003 0.000 0.251 153 G HA3 0.064 4.022 3.960 -0.003 0.000 0.251 153 G C 0.505 175.674 174.900 0.448 0.000 0.998 153 G CA 0.031 45.284 45.100 0.256 0.000 0.621 153 G HN 1.644 nan 8.290 nan 0.000 0.524 154 G N -1.085 107.953 108.800 0.396 0.000 2.337 154 G HA2 0.636 4.594 3.960 -0.003 0.000 0.298 154 G HA3 0.636 4.594 3.960 -0.003 0.000 0.298 154 G C -0.789 174.057 174.900 -0.090 0.000 1.335 154 G CA 0.135 45.304 45.100 0.114 0.000 0.875 154 G HN 1.554 nan 8.290 nan 0.000 0.579 155 M N -0.947 118.274 119.600 -0.631 0.000 2.520 155 M HA 0.609 5.087 4.480 -0.003 0.000 0.283 155 M C 0.643 176.308 176.300 -1.058 0.000 1.237 155 M CA -0.788 53.942 55.300 -0.950 0.000 0.885 155 M CB 2.323 34.329 32.600 -0.991 0.000 1.727 155 M HN 0.782 nan 8.290 nan 0.000 0.468 156 E N 1.505 121.038 120.200 -1.111 0.000 2.051 156 E HA -0.008 4.340 4.350 -0.003 0.000 0.189 156 E C 0.802 177.085 176.600 -0.528 0.000 0.979 156 E CA 0.350 56.368 56.400 -0.636 0.000 0.803 156 E CB 0.047 29.516 29.700 -0.385 0.000 0.761 156 E HN 0.762 nan 8.360 nan 0.000 0.451 157 R N 1.657 121.796 120.500 -0.602 0.000 3.097 157 R HA 0.113 4.451 4.340 -0.003 0.000 0.212 157 R C -0.671 175.352 176.300 -0.462 0.000 1.651 157 R CA -0.059 55.783 56.100 -0.429 0.000 1.134 157 R CB -0.565 29.505 30.300 -0.385 0.000 1.241 157 R HN 0.207 nan 8.270 nan 0.000 0.640 158 L N 1.578 122.574 121.223 -0.378 0.000 2.289 158 L HA 0.235 4.573 4.340 -0.003 0.000 0.285 158 L C 0.783 177.498 176.870 -0.257 0.000 1.049 158 L CA -0.126 54.500 54.840 -0.357 0.000 0.804 158 L CB 1.856 43.729 42.059 -0.309 0.000 1.195 158 L HN 0.419 nan 8.230 nan 0.000 0.428 159 S N 1.594 117.138 115.700 -0.260 0.000 2.795 159 S HA 0.077 4.545 4.470 -0.003 0.000 0.230 159 S C 0.042 174.543 174.600 -0.165 0.000 0.749 159 S CA -0.042 58.055 58.200 -0.172 0.000 1.066 159 S CB 0.207 63.323 63.200 -0.140 0.000 1.466 159 S HN 0.468 nan 8.310 nan 0.000 0.502 160 V N -0.713 119.075 119.914 -0.210 0.000 3.252 160 V HA 0.680 4.799 4.120 -0.003 0.000 0.320 160 V C 1.807 177.799 176.094 -0.171 0.000 1.459 160 V CA 0.571 62.764 62.300 -0.179 0.000 1.095 160 V CB -0.179 31.502 31.823 -0.237 0.000 0.997 160 V HN 0.382 nan 8.190 nan 0.000 0.469 161 A N 0.894 123.577 122.820 -0.230 0.000 2.032 161 A HA -0.190 4.128 4.320 -0.003 0.000 0.221 161 A C 1.593 178.799 177.584 -0.630 0.000 1.165 161 A CA 2.434 54.219 52.037 -0.419 0.000 0.645 161 A CB -0.748 17.954 19.000 -0.497 0.000 0.807 161 A HN 0.887 nan 8.150 nan 0.000 0.453 162 H N -3.033 116.017 119.070 -0.035 0.000 2.750 162 H HA 0.296 4.850 4.556 -0.003 0.000 0.252 162 H C 1.114 176.429 175.328 -0.022 0.000 1.176 162 H CA 0.279 56.314 56.048 -0.021 0.000 0.987 162 H CB 0.576 30.326 29.762 -0.020 0.000 1.810 162 H HN 0.435 nan 8.280 nan 0.000 0.630 163 K N 0.372 120.784 120.400 0.020 0.000 2.387 163 K HA 0.256 4.574 4.320 -0.003 0.000 0.197 163 K C -0.097 176.488 176.600 -0.024 0.000 1.127 163 K CA 0.301 56.589 56.287 0.001 0.000 0.950 163 K CB 0.940 33.425 32.500 -0.024 0.000 1.017 163 K HN 0.125 nan 8.250 nan 0.000 0.519 164 L N 1.648 122.842 121.223 -0.048 0.000 2.256 164 L HA 0.472 4.810 4.340 -0.003 0.000 0.261 164 L C -2.321 174.571 176.870 0.036 0.000 1.022 164 L CA -2.644 52.154 54.840 -0.069 0.000 0.828 164 L CB 1.570 43.500 42.059 -0.216 0.000 1.374 164 L HN -0.043 nan 8.230 nan 0.000 0.436 165 P HA -0.024 nan 4.420 nan 0.000 0.266 165 P C -0.105 177.311 177.300 0.194 0.000 1.193 165 P CA -0.058 63.152 63.100 0.184 0.000 0.770 165 P CB 0.555 32.423 31.700 0.280 0.000 0.836 166 K N 3.385 123.837 120.400 0.088 0.000 2.160 166 K HA -0.207 4.111 4.320 -0.003 0.000 0.206 166 K C 1.842 178.460 176.600 0.030 0.000 1.047 166 K CA 1.959 58.263 56.287 0.028 0.000 0.930 166 K CB -1.094 31.410 32.500 0.005 0.000 0.720 166 K HN 0.478 nan 8.250 nan 0.000 0.450 167 A N -0.473 122.365 122.820 0.030 0.000 1.948 167 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 167 A C 1.885 179.386 177.584 -0.139 0.000 1.177 167 A CA 1.752 53.739 52.037 -0.082 0.000 0.636 167 A CB -0.932 17.959 19.000 -0.182 0.000 0.815 167 A HN 0.467 nan 8.150 nan 0.000 0.449 168 Y N 0.681 120.982 120.300 0.001 0.000 2.497 168 Y HA -0.068 4.480 4.550 -0.003 0.000 0.292 168 Y C 2.353 178.194 175.900 -0.097 0.000 1.137 168 Y CA 1.212 59.314 58.100 0.004 0.000 1.285 168 Y CB 0.033 38.525 38.460 0.053 0.000 0.991 168 Y HN 0.436 nan 8.280 nan 0.000 0.556 169 S N -2.374 113.323 115.700 -0.006 0.000 2.602 169 S HA 0.210 4.678 4.470 -0.003 0.000 0.240 169 S C 0.218 174.771 174.600 -0.079 0.000 0.992 169 S CA -0.474 57.662 58.200 -0.107 0.000 0.971 169 S CB -0.130 62.980 63.200 -0.149 0.000 0.855 169 S HN -0.003 nan 8.310 nan 0.000 0.481 170 T N 2.396 116.928 114.554 -0.037 0.000 2.758 170 T HA 0.629 4.977 4.350 -0.003 0.000 0.285 170 T C 0.555 175.291 174.700 0.061 0.000 0.981 170 T CA -0.461 61.641 62.100 0.002 0.000 0.965 170 T CB 1.267 70.133 68.868 -0.004 0.000 0.927 170 T HN 0.430 nan 8.240 nan 0.000 0.448 171 G N 2.171 111.052 108.800 0.135 0.000 2.380 171 G HA2 0.344 4.302 3.960 -0.003 0.000 0.242 171 G HA3 0.344 4.302 3.960 -0.003 0.000 0.242 171 G C -0.311 174.721 174.900 0.219 0.000 1.298 171 G CA -0.347 44.917 45.100 0.274 0.000 0.878 171 G HN 0.639 nan 8.290 nan 0.000 0.542 172 F N 2.637 122.645 119.950 0.097 0.000 2.529 172 F HA 0.450 4.976 4.527 -0.003 0.000 0.365 172 F C 0.319 176.158 175.800 0.066 0.000 1.102 172 F CA -0.908 57.097 58.000 0.007 0.000 1.271 172 F CB 0.477 39.400 39.000 -0.128 0.000 1.120 172 F HN 0.247 nan 8.300 nan 0.000 0.579 173 I N 6.329 126.431 120.570 -0.780 0.000 2.382 173 I HA 0.657 4.825 4.170 -0.003 0.000 0.286 173 I C 0.269 175.723 176.117 -1.105 0.000 1.002 173 I CA -0.170 60.734 61.300 -0.658 0.000 1.135 173 I CB 0.950 38.757 38.000 -0.322 0.000 1.288 173 I HN 0.859 nan 8.210 nan 0.000 0.448 174 G N 4.681 112.997 108.800 -0.808 0.000 2.373 174 G HA2 0.168 4.126 3.960 -0.003 0.000 0.250 174 G HA3 0.168 4.126 3.960 -0.003 0.000 0.250 174 G C -1.762 173.131 174.900 -0.011 0.000 1.304 174 G CA -0.581 44.212 45.100 -0.511 0.000 0.948 174 G HN 0.536 nan 8.290 nan 0.000 0.474 175 c N -0.124 118.555 118.600 0.132 0.000 2.634 175 c HA 0.890 5.458 4.570 -0.003 0.000 0.313 175 c C 0.027 174.380 174.090 0.438 0.000 1.198 175 c CA -0.426 56.089 56.329 0.311 0.000 1.605 175 c CB 0.555 43.117 42.510 0.087 0.000 2.196 175 c HN 0.646 nan 8.230 nan 0.000 0.486 176 I N 2.425 123.349 120.570 0.591 0.000 2.647 176 I HA 0.709 4.877 4.170 -0.003 0.000 0.295 176 I C -0.324 176.068 176.117 0.459 0.000 1.078 176 I CA -0.537 61.044 61.300 0.469 0.000 1.048 176 I CB 1.989 40.115 38.000 0.209 0.000 1.239 176 I HN 0.855 nan 8.210 nan 0.000 0.421 177 R N 2.290 122.982 120.500 0.320 0.000 2.734 177 R HA 0.445 4.783 4.340 -0.003 0.000 0.271 177 R C -1.580 174.741 176.300 0.036 0.000 1.021 177 R CA -0.774 55.388 56.100 0.103 0.000 0.893 177 R CB 1.273 31.497 30.300 -0.127 0.000 1.244 177 R HN 0.498 nan 8.270 nan 0.000 0.464 178 D N 0.251 120.642 120.400 -0.016 0.000 2.735 178 D HA -0.112 4.526 4.640 -0.003 0.000 0.235 178 D C -0.569 175.731 176.300 0.000 0.000 1.175 178 D CA 0.790 54.775 54.000 -0.026 0.000 0.683 178 D CB -1.051 39.731 40.800 -0.030 0.000 1.008 178 D HN 0.327 nan 8.370 nan 0.000 0.416 179 V N 1.161 121.064 119.914 -0.019 0.000 2.461 179 V HA 0.379 4.497 4.120 -0.003 0.000 0.275 179 V C 1.077 177.151 176.094 -0.034 0.000 1.047 179 V CA -0.346 61.944 62.300 -0.017 0.000 0.955 179 V CB 1.453 33.251 31.823 -0.042 0.000 0.988 179 V HN 0.141 nan 8.190 nan 0.000 0.471 180 I N 5.281 125.855 120.570 0.007 0.000 2.447 180 I HA 0.457 4.625 4.170 -0.003 0.000 0.287 180 I C -0.748 175.380 176.117 0.018 0.000 1.023 180 I CA -0.675 60.622 61.300 -0.005 0.000 1.083 180 I CB 2.053 40.056 38.000 0.005 0.000 1.245 180 I HN 0.259 nan 8.210 nan 0.000 0.434 181 V N 5.008 124.912 119.914 -0.015 0.000 2.378 181 V HA 0.282 4.400 4.120 -0.003 0.000 0.288 181 V C -0.235 175.792 176.094 -0.110 0.000 1.016 181 V CA -0.561 61.712 62.300 -0.046 0.000 0.840 181 V CB 1.269 33.101 31.823 0.014 0.000 0.994 181 V HN 0.819 nan 8.190 nan 0.000 0.431 182 D N 5.358 125.651 120.400 -0.178 0.000 2.689 182 D HA -0.189 4.449 4.640 -0.003 0.000 0.237 182 D C 1.088 177.299 176.300 -0.149 0.000 1.148 182 D CA 0.680 54.577 54.000 -0.172 0.000 0.656 182 D CB -0.409 40.297 40.800 -0.156 0.000 1.050 182 D HN 0.799 nan 8.370 nan 0.000 0.426 183 R N -3.008 117.415 120.500 -0.129 0.000 3.840 183 R HA -0.253 4.085 4.340 -0.003 0.000 0.464 183 R C 0.496 176.755 176.300 -0.069 0.000 0.986 183 R CA 1.468 57.503 56.100 -0.108 0.000 1.305 183 R CB -1.947 28.269 30.300 -0.139 0.000 1.950 183 R HN 0.549 nan 8.270 nan 0.000 0.526 184 Q N 1.753 121.518 119.800 -0.058 0.000 2.322 184 Q HA 0.382 4.720 4.340 -0.003 0.000 0.265 184 Q C -0.606 175.374 176.000 -0.034 0.000 0.985 184 Q CA -0.418 55.366 55.803 -0.031 0.000 0.849 184 Q CB 1.438 30.166 28.738 -0.017 0.000 1.274 184 Q HN 0.171 nan 8.270 nan 0.000 0.449 185 E N 3.374 123.548 120.200 -0.043 0.000 2.415 185 E HA 0.080 4.428 4.350 -0.003 0.000 0.263 185 E C -1.114 175.400 176.600 -0.144 0.000 0.995 185 E CA -0.278 56.050 56.400 -0.120 0.000 0.915 185 E CB 0.495 30.082 29.700 -0.188 0.000 0.951 185 E HN 0.604 nan 8.360 nan 0.000 0.449 186 L N 5.792 126.915 121.223 -0.167 0.000 2.275 186 L HA 0.227 4.565 4.340 -0.003 0.000 0.288 186 L C -1.119 175.639 176.870 -0.187 0.000 1.046 186 L CA -0.394 54.367 54.840 -0.132 0.000 0.805 186 L CB 0.913 42.842 42.059 -0.217 0.000 1.193 186 L HN 0.545 nan 8.230 nan 0.000 0.426 187 H N 5.860 124.929 119.070 -0.001 0.000 2.872 187 H HA 0.255 4.809 4.556 -0.003 0.000 0.273 187 H C 1.044 176.443 175.328 0.118 0.000 1.205 187 H CA -0.329 55.751 56.048 0.054 0.000 1.342 187 H CB 0.483 30.283 29.762 0.063 0.000 1.469 187 H HN 0.630 nan 8.280 nan 0.000 0.487 188 L N 1.644 122.969 121.223 0.170 0.000 2.021 188 L HA -0.264 4.074 4.340 -0.003 0.000 0.215 188 L C 1.650 178.706 176.870 0.309 0.000 1.074 188 L CA 1.196 56.194 54.840 0.264 0.000 0.760 188 L CB -0.447 41.730 42.059 0.197 0.000 0.889 188 L HN 0.451 nan 8.230 nan 0.000 0.433 189 V N -0.735 119.294 119.914 0.193 0.000 2.331 189 V HA -0.153 3.966 4.120 -0.003 0.000 0.242 189 V C 2.303 178.474 176.094 0.128 0.000 1.034 189 V CA 1.428 63.803 62.300 0.126 0.000 1.027 189 V CB -0.369 31.517 31.823 0.104 0.000 0.667 189 V HN 0.322 nan 8.190 nan 0.000 0.457 190 E N 0.482 120.775 120.200 0.156 0.000 2.150 190 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 190 E C 1.639 178.306 176.600 0.112 0.000 0.985 190 E CA 1.204 57.668 56.400 0.106 0.000 0.814 190 E CB -0.251 29.494 29.700 0.075 0.000 0.752 190 E HN 0.544 nan 8.360 nan 0.000 0.466 191 D N -0.105 120.427 120.400 0.218 0.000 2.354 191 D HA 0.128 4.766 4.640 -0.003 0.000 0.209 191 D C 0.156 176.577 176.300 0.203 0.000 1.015 191 D CA 0.274 54.428 54.000 0.257 0.000 0.867 191 D CB -0.044 40.974 40.800 0.362 0.000 0.933 191 D HN 0.101 nan 8.370 nan 0.000 0.520 192 A N 0.540 123.391 122.820 0.051 0.000 2.498 192 A HA 0.189 4.507 4.320 -0.003 0.000 0.239 192 A C 1.070 178.508 177.584 -0.243 0.000 1.068 192 A CA 0.068 51.873 52.037 -0.387 0.000 0.766 192 A CB 0.238 19.057 19.000 -0.302 0.000 1.003 192 A HN 0.199 nan 8.150 nan 0.000 0.497 193 L N 1.489 122.514 121.223 -0.329 0.000 2.590 193 L HA 0.092 4.430 4.340 -0.003 0.000 0.227 193 L C 1.259 178.037 176.870 -0.154 0.000 1.099 193 L CA 0.276 55.004 54.840 -0.187 0.000 0.872 193 L CB -0.164 41.795 42.059 -0.168 0.000 1.088 193 L HN 0.894 nan 8.230 nan 0.000 0.479 194 N N -0.390 118.194 118.700 -0.194 0.000 2.273 194 N HA -0.059 4.679 4.740 -0.003 0.000 0.231 194 N C -0.031 175.446 175.510 -0.056 0.000 1.134 194 N CA -0.186 52.807 53.050 -0.095 0.000 0.856 194 N CB -0.430 38.015 38.487 -0.070 0.000 1.068 194 N HN 0.218 nan 8.380 nan 0.000 0.510 195 N N 1.337 119.995 118.700 -0.071 0.000 2.686 195 N HA -0.120 4.619 4.740 -0.003 0.000 0.261 195 N C -2.108 173.377 175.510 -0.042 0.000 1.001 195 N CA -0.135 52.887 53.050 -0.046 0.000 0.764 195 N CB -0.048 38.424 38.487 -0.025 0.000 0.898 195 N HN 0.372 nan 8.380 nan 0.000 0.544 196 P HA 0.097 nan 4.420 nan 0.000 0.274 196 P C -0.461 176.795 177.300 -0.073 0.000 1.246 196 P CA -0.050 63.012 63.100 -0.063 0.000 0.795 196 P CB 0.621 32.272 31.700 -0.083 0.000 1.006 197 T N 2.307 116.809 114.554 -0.087 0.000 2.752 197 T HA 0.230 4.578 4.350 -0.003 0.000 0.295 197 T C 0.455 175.088 174.700 -0.113 0.000 0.923 197 T CA -0.027 62.024 62.100 -0.082 0.000 1.112 197 T CB -0.297 68.522 68.868 -0.081 0.000 0.884 197 T HN 0.152 nan 8.240 nan 0.000 0.525 198 I N 5.142 125.663 120.570 -0.082 0.000 2.331 198 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 198 I C 0.056 176.135 176.117 -0.063 0.000 0.998 198 I CA -0.482 60.754 61.300 -0.107 0.000 1.267 198 I CB 0.713 38.681 38.000 -0.053 0.000 1.386 198 I HN 0.499 nan 8.210 nan 0.000 0.476 199 L N 6.250 127.397 121.223 -0.127 0.000 2.431 199 L HA 0.424 4.763 4.340 -0.003 0.000 0.266 199 L C -0.849 175.970 176.870 -0.084 0.000 0.978 199 L CA -0.743 54.081 54.840 -0.027 0.000 0.822 199 L CB 2.433 44.468 42.059 -0.040 0.000 1.310 199 L HN 0.506 nan 8.230 nan 0.000 0.409 200 H N -0.064 119.015 119.070 0.016 0.000 2.502 200 H HA 0.396 4.950 4.556 -0.003 0.000 0.338 200 H C -0.832 174.543 175.328 0.078 0.000 1.155 200 H CA -0.287 55.794 56.048 0.055 0.000 1.237 200 H CB 1.611 31.406 29.762 0.054 0.000 1.534 200 H HN 0.481 nan 8.280 nan 0.000 0.523 201 c N 2.105 120.851 118.600 0.243 0.000 2.246 201 c HA 0.307 4.875 4.570 -0.003 0.000 0.329 201 c C 0.828 175.061 174.090 0.238 0.000 1.221 201 c CA -0.537 55.929 56.329 0.228 0.000 1.697 201 c CB -0.608 42.078 42.510 0.293 0.000 2.312 201 c HN 0.786 nan 8.230 nan 0.000 0.509 202 S N 2.222 118.025 115.700 0.172 0.000 2.560 202 S HA 0.322 4.790 4.470 -0.003 0.000 0.284 202 S C 1.085 175.785 174.600 0.166 0.000 1.327 202 S CA 0.175 58.459 58.200 0.140 0.000 1.055 202 S CB 0.634 63.890 63.200 0.093 0.000 0.868 202 S HN 0.899 nan 8.310 nan 0.000 0.506 203 A N 4.133 127.033 122.820 0.133 0.000 2.178 203 A HA 0.256 4.574 4.320 -0.003 0.000 0.211 203 A C 0.657 178.307 177.584 0.110 0.000 1.157 203 A CA 0.475 52.592 52.037 0.134 0.000 0.780 203 A CB -0.199 18.842 19.000 0.069 0.000 0.828 203 A HN 0.854 nan 8.150 nan 0.000 0.476 204 K N 0.000 120.452 120.400 0.086 0.000 2.780 204 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 204 K CA 0.000 56.328 56.287 0.067 0.000 0.838 204 K CB 0.000 32.529 32.500 0.048 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543