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 1thv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.651 177.584 0.111 0.000 1.274 1 A CA 0.000 52.090 52.037 0.089 0.000 0.836 1 A CB 0.000 19.088 19.000 0.147 0.000 0.831 2 T N 1.294 115.849 114.554 0.002 0.000 2.795 2 T HA 0.676 4.989 4.350 -0.061 0.000 0.282 2 T C -1.179 173.495 174.700 -0.043 0.000 0.980 2 T CA 0.245 62.351 62.100 0.009 0.000 1.012 2 T CB 0.146 68.975 68.868 -0.065 0.000 0.936 2 T HN 0.357 nan 8.240 nan 0.000 0.457 3 F N 1.895 121.767 119.950 -0.130 0.000 2.493 3 F HA 0.376 4.877 4.527 -0.044 0.000 0.329 3 F C 0.447 176.136 175.800 -0.184 0.000 1.126 3 F CA -1.185 56.733 58.000 -0.136 0.000 0.937 3 F CB 1.691 40.550 39.000 -0.235 0.000 1.146 3 F HN 0.513 nan 8.300 nan 0.000 0.442 4 E N 4.825 125.028 120.200 0.005 0.000 2.115 4 E HA 0.506 4.819 4.350 -0.061 0.000 0.282 4 E C -1.181 175.397 176.600 -0.035 0.000 0.987 4 E CA -0.316 56.065 56.400 -0.032 0.000 0.797 4 E CB 0.723 30.401 29.700 -0.038 0.000 1.086 4 E HN 0.582 nan 8.360 nan 0.000 0.397 5 I N 5.196 125.743 120.570 -0.038 0.000 2.339 5 I HA 0.264 4.397 4.170 -0.061 0.000 0.290 5 I C -0.816 175.296 176.117 -0.008 0.000 0.994 5 I CA -0.990 60.274 61.300 -0.061 0.000 1.191 5 I CB 1.612 39.620 38.000 0.013 0.000 1.343 5 I HN 0.324 nan 8.210 nan 0.000 0.458 6 V N 5.229 125.078 119.914 -0.109 0.000 2.495 6 V HA 0.338 4.421 4.120 -0.061 0.000 0.298 6 V C -0.177 175.921 176.094 0.006 0.000 1.031 6 V CA -0.768 61.512 62.300 -0.032 0.000 0.871 6 V CB 1.884 33.680 31.823 -0.044 0.000 0.988 6 V HN 0.655 nan 8.190 nan 0.000 0.432 7 N N 3.785 122.546 118.700 0.103 0.000 2.527 7 N HA 0.300 5.003 4.740 -0.061 0.000 0.236 7 N C 0.686 176.222 175.510 0.043 0.000 0.999 7 N CA -0.282 52.867 53.050 0.165 0.000 0.935 7 N CB 0.717 39.268 38.487 0.106 0.000 1.132 7 N HN 0.521 nan 8.380 nan 0.000 0.511 8 R N 1.389 121.911 120.500 0.036 0.000 2.317 8 R HA 0.207 4.510 4.340 -0.061 0.000 0.208 8 R C 0.160 176.419 176.300 -0.068 0.000 0.914 8 R CA -0.181 55.914 56.100 -0.009 0.000 1.060 8 R CB -0.132 30.173 30.300 0.008 0.000 1.015 8 R HN 0.486 nan 8.270 nan 0.000 0.498 9 c N 0.050 118.558 118.600 -0.153 0.000 2.705 9 c HA 0.070 4.603 4.570 -0.061 0.000 0.382 9 c C 2.134 176.017 174.090 -0.344 0.000 1.322 9 c CA -0.231 55.871 56.329 -0.378 0.000 2.290 9 c CB 1.349 43.346 42.510 -0.855 0.000 2.650 9 c HN 0.393 nan 8.230 nan 0.000 0.695 10 S N -0.292 115.214 115.700 -0.323 0.000 2.461 10 S HA 0.010 4.443 4.470 -0.061 0.000 0.228 10 S C 0.199 174.752 174.600 -0.078 0.000 1.005 10 S CA 0.840 58.969 58.200 -0.120 0.000 0.942 10 S CB -0.243 62.965 63.200 0.015 0.000 0.776 10 S HN 0.780 nan 8.310 nan 0.000 0.514 11 Y N 0.522 120.832 120.300 0.016 0.000 2.453 11 Y HA 0.680 5.194 4.550 -0.060 0.000 0.326 11 Y C 0.377 176.250 175.900 -0.044 0.000 1.186 11 Y CA -1.361 56.742 58.100 0.005 0.000 1.200 11 Y CB -0.382 38.098 38.460 0.034 0.000 1.247 11 Y HN -0.327 nan 8.280 nan 0.000 0.482 12 T N 2.542 117.138 114.554 0.070 0.000 2.918 12 T HA 0.467 4.781 4.350 -0.061 0.000 0.302 12 T C -0.209 174.406 174.700 -0.141 0.000 1.045 12 T CA -0.379 61.613 62.100 -0.181 0.000 1.114 12 T CB 0.742 69.373 68.868 -0.395 0.000 0.965 12 T HN 0.799 nan 8.240 nan 0.000 0.540 13 V N -0.541 119.174 119.914 -0.332 0.000 3.040 13 V HA 0.668 4.751 4.120 -0.061 0.000 0.312 13 V C -1.492 174.377 176.094 -0.376 0.000 1.115 13 V CA -1.288 60.910 62.300 -0.170 0.000 0.998 13 V CB 2.269 33.978 31.823 -0.191 0.000 1.042 13 V HN 0.921 nan 8.190 nan 0.000 0.433 14 W N 2.295 123.565 121.300 -0.049 0.000 2.299 14 W HA 0.736 5.360 4.660 -0.060 0.000 0.319 14 W C 0.351 176.791 176.519 -0.132 0.000 1.008 14 W CA -0.345 56.968 57.345 -0.053 0.000 1.384 14 W CB 1.798 31.291 29.460 0.055 0.000 1.220 14 W HN 1.025 nan 8.180 nan 0.000 0.402 15 A N 2.833 125.659 122.820 0.010 0.000 2.407 15 A HA 0.715 4.998 4.320 -0.061 0.000 0.248 15 A C -0.150 177.399 177.584 -0.057 0.000 1.082 15 A CA 0.012 52.086 52.037 0.063 0.000 0.785 15 A CB 0.595 19.828 19.000 0.389 0.000 1.020 15 A HN 0.654 nan 8.150 nan 0.000 0.489 16 A N 0.303 122.931 122.820 -0.320 0.000 2.515 16 A HA 0.858 5.141 4.320 -0.061 0.000 0.298 16 A C -0.439 176.806 177.584 -0.565 0.000 1.059 16 A CA 0.044 51.697 52.037 -0.641 0.000 0.698 16 A CB 1.525 19.576 19.000 -1.581 0.000 1.289 16 A HN 2.504 nan 8.150 nan 0.000 0.404 17 A N 0.600 123.264 122.820 -0.261 0.000 2.437 17 A HA 0.867 5.151 4.320 -0.061 0.000 0.293 17 A C -0.536 177.106 177.584 0.096 0.000 1.038 17 A CA 0.231 52.249 52.037 -0.031 0.000 0.708 17 A CB 1.209 20.173 19.000 -0.061 0.000 1.251 17 A HN 2.250 nan 8.150 nan 0.000 0.409 18 S N 1.037 116.900 115.700 0.273 0.000 2.588 18 S HA 0.577 5.010 4.470 -0.061 0.000 0.269 18 S C -0.258 174.468 174.600 0.209 0.000 1.157 18 S CA 0.032 58.356 58.200 0.208 0.000 0.824 18 S CB 1.292 64.656 63.200 0.274 0.000 1.126 18 S HN 1.068 nan 8.310 nan 0.000 0.464 19 K N 1.058 121.464 120.400 0.010 0.000 2.414 19 K HA 0.590 4.873 4.320 -0.061 0.000 0.204 19 K C 1.160 177.610 176.600 -0.251 0.000 1.026 19 K CA 0.231 56.514 56.287 -0.008 0.000 1.108 19 K CB 0.489 32.989 32.500 -0.000 0.000 0.855 19 K HN 1.198 nan 8.250 nan 0.000 0.517 20 G N 2.481 110.773 108.800 -0.846 0.000 2.475 20 G HA2 -0.303 3.620 3.960 -0.061 0.000 0.209 20 G HA3 -0.303 3.620 3.960 -0.061 0.000 0.209 20 G C 0.406 174.974 174.900 -0.552 0.000 1.127 20 G CA 0.296 44.670 45.100 -1.210 0.000 0.681 20 G HN 0.527 nan 8.290 nan 0.000 0.517 21 D N 0.755 120.981 120.400 -0.289 0.000 2.513 21 D HA 0.684 5.287 4.640 -0.061 0.000 0.222 21 D C 0.547 176.777 176.300 -0.117 0.000 1.210 21 D CA 1.037 54.933 54.000 -0.174 0.000 0.825 21 D CB 0.351 41.086 40.800 -0.109 0.000 1.037 21 D HN 1.584 nan 8.370 nan 0.000 0.506 22 A N -0.236 122.513 122.820 -0.118 0.000 2.597 22 A HA 0.709 4.992 4.320 -0.061 0.000 0.292 22 A C -1.021 176.540 177.584 -0.038 0.000 1.057 22 A CA -0.516 51.486 52.037 -0.060 0.000 0.674 22 A CB 0.807 19.786 19.000 -0.036 0.000 1.278 22 A HN 0.357 nan 8.150 nan 0.000 0.416 23 A N 0.435 123.252 122.820 -0.006 0.000 2.366 23 A HA 0.662 4.946 4.320 -0.061 0.000 0.249 23 A C -0.267 177.334 177.584 0.029 0.000 1.084 23 A CA -0.079 51.973 52.037 0.024 0.000 0.794 23 A CB -0.015 19.005 19.000 0.034 0.000 1.034 23 A HN 0.963 nan 8.150 nan 0.000 0.491 24 L N 1.868 123.114 121.223 0.039 0.000 2.296 24 L HA 0.319 4.622 4.340 -0.061 0.000 0.286 24 L C 0.666 177.544 176.870 0.014 0.000 1.023 24 L CA -0.359 54.492 54.840 0.018 0.000 0.812 24 L CB 0.944 43.005 42.059 0.003 0.000 1.223 24 L HN 1.062 nan 8.230 nan 0.000 0.421 25 D N 2.203 122.610 120.400 0.011 0.000 3.307 25 D HA -0.306 4.297 4.640 -0.061 0.000 0.197 25 D C 1.009 177.381 176.300 0.120 0.000 1.363 25 D CA 1.502 55.525 54.000 0.039 0.000 1.100 25 D CB 0.038 40.812 40.800 -0.043 0.000 0.616 25 D HN 0.695 nan 8.370 nan 0.000 0.719 26 A N 0.196 123.166 122.820 0.251 0.000 2.209 26 A HA 0.345 4.628 4.320 -0.061 0.000 0.212 26 A C 1.926 179.615 177.584 0.174 0.000 1.158 26 A CA 2.468 54.632 52.037 0.212 0.000 0.742 26 A CB -0.534 18.604 19.000 0.230 0.000 0.790 26 A HN 1.620 nan 8.150 nan 0.000 0.472 27 G N -2.436 106.508 108.800 0.240 0.000 2.347 27 G HA2 0.093 4.016 3.960 -0.061 0.000 0.247 27 G HA3 0.093 4.016 3.960 -0.061 0.000 0.247 27 G C 0.869 175.842 174.900 0.122 0.000 1.037 27 G CA 0.476 45.661 45.100 0.143 0.000 0.622 27 G HN 2.063 nan 8.290 nan 0.000 0.521 28 G N -1.294 107.548 108.800 0.070 0.000 2.579 28 G HA2 0.828 4.751 3.960 -0.061 0.000 0.292 28 G HA3 0.828 4.751 3.960 -0.061 0.000 0.292 28 G C -1.211 173.395 174.900 -0.491 0.000 1.484 28 G CA 0.356 45.369 45.100 -0.145 0.000 0.813 28 G HN 1.383 nan 8.290 nan 0.000 0.515 29 R N 0.002 120.161 120.500 -0.569 0.000 2.725 29 R HA 0.467 4.770 4.340 -0.061 0.000 0.254 29 R C -1.173 174.868 176.300 -0.432 0.000 1.076 29 R CA -0.694 55.006 56.100 -0.667 0.000 0.940 29 R CB 1.142 30.579 30.300 -1.438 0.000 1.260 29 R HN 0.707 nan 8.270 nan 0.000 0.466 30 Q N 2.927 122.512 119.800 -0.358 0.000 2.332 30 Q HA 0.320 4.623 4.340 -0.061 0.000 0.263 30 Q C -1.268 174.438 176.000 -0.489 0.000 0.979 30 Q CA -0.265 55.179 55.803 -0.599 0.000 0.885 30 Q CB 0.838 29.294 28.738 -0.469 0.000 1.218 30 Q HN 0.497 nan 8.270 nan 0.000 0.405 31 L N 4.737 125.647 121.223 -0.523 0.000 2.427 31 L HA 0.378 4.681 4.340 -0.061 0.000 0.264 31 L C -0.896 175.798 176.870 -0.294 0.000 0.989 31 L CA -0.076 54.590 54.840 -0.291 0.000 0.865 31 L CB 1.379 43.366 42.059 -0.120 0.000 1.209 31 L HN 0.727 nan 8.230 nan 0.000 0.430 32 N N 0.732 119.296 118.700 -0.227 0.000 2.399 32 N HA 0.208 4.912 4.740 -0.061 0.000 0.250 32 N C 0.071 175.508 175.510 -0.120 0.000 1.272 32 N CA -0.243 52.700 53.050 -0.178 0.000 0.928 32 N CB 0.488 38.901 38.487 -0.124 0.000 1.158 32 N HN 0.531 nan 8.380 nan 0.000 0.463 33 S N -0.116 115.522 115.700 -0.103 0.000 2.575 33 S HA 0.212 4.645 4.470 -0.061 0.000 0.295 33 S C 1.327 175.894 174.600 -0.056 0.000 1.267 33 S CA 0.809 58.957 58.200 -0.086 0.000 1.074 33 S CB -0.793 62.364 63.200 -0.072 0.000 0.829 33 S HN 0.812 nan 8.310 nan 0.000 0.497 34 G N 3.807 112.582 108.800 -0.042 0.000 2.268 34 G HA2 -0.205 3.718 3.960 -0.061 0.000 0.240 34 G HA3 -0.205 3.718 3.960 -0.061 0.000 0.240 34 G C -0.112 174.780 174.900 -0.013 0.000 1.010 34 G CA 0.287 45.373 45.100 -0.023 0.000 0.618 34 G HN 0.732 nan 8.290 nan 0.000 0.516 35 E N 0.901 121.090 120.200 -0.019 0.000 2.349 35 E HA 0.555 4.868 4.350 -0.061 0.000 0.262 35 E C 0.333 176.952 176.600 0.032 0.000 1.088 35 E CA 0.274 56.672 56.400 -0.005 0.000 0.899 35 E CB 1.244 30.924 29.700 -0.033 0.000 1.044 35 E HN 0.589 nan 8.360 nan 0.000 0.420 36 S N 0.521 116.256 115.700 0.059 0.000 2.599 36 S HA 0.608 5.041 4.470 -0.061 0.000 0.287 36 S C -1.663 173.060 174.600 0.204 0.000 1.105 36 S CA -1.019 57.245 58.200 0.107 0.000 0.899 36 S CB 1.417 64.655 63.200 0.063 0.000 1.100 36 S HN 0.621 nan 8.310 nan 0.000 0.482 37 W N 1.662 122.954 121.300 -0.014 0.000 2.968 37 W HA 0.577 5.203 4.660 -0.057 0.000 0.337 37 W C -1.551 174.970 176.519 0.003 0.000 1.060 37 W CA -0.491 56.849 57.345 -0.009 0.000 1.240 37 W CB 1.498 30.952 29.460 -0.010 0.000 1.370 37 W HN 0.707 nan 8.180 nan 0.000 0.459 38 T N 7.655 122.204 114.554 -0.009 0.000 2.749 38 T HA 0.559 4.872 4.350 -0.061 0.000 0.287 38 T C 0.046 174.534 174.700 -0.354 0.000 0.970 38 T CA -0.327 61.676 62.100 -0.161 0.000 0.980 38 T CB 0.164 69.009 68.868 -0.039 0.000 0.924 38 T HN 0.396 nan 8.240 nan 0.000 0.456 39 I N 0.845 121.158 120.570 -0.428 0.000 2.797 39 I HA 0.717 4.851 4.170 -0.061 0.000 0.307 39 I C -0.600 175.427 176.117 -0.150 0.000 1.033 39 I CA -1.194 59.853 61.300 -0.421 0.000 1.071 39 I CB 2.108 39.669 38.000 -0.732 0.000 1.255 39 I HN 0.269 nan 8.210 nan 0.000 0.445 40 N N 2.826 121.466 118.700 -0.100 0.000 2.424 40 N HA 0.563 5.266 4.740 -0.061 0.000 0.271 40 N C -1.355 174.152 175.510 -0.003 0.000 0.985 40 N CA -0.377 52.664 53.050 -0.015 0.000 0.921 40 N CB 1.835 40.319 38.487 -0.003 0.000 1.149 40 N HN 0.488 nan 8.380 nan 0.000 0.492 41 V N 2.154 122.107 119.914 0.065 0.000 2.448 41 V HA 0.278 4.361 4.120 -0.061 0.000 0.295 41 V C 0.262 176.423 176.094 0.113 0.000 1.025 41 V CA -0.881 61.460 62.300 0.068 0.000 0.859 41 V CB 1.426 33.265 31.823 0.027 0.000 0.988 41 V HN 0.648 nan 8.190 nan 0.000 0.431 42 E N 6.030 126.284 120.200 0.090 0.000 2.442 42 E HA 0.135 4.448 4.350 -0.061 0.000 0.262 42 E C -2.317 174.351 176.600 0.114 0.000 1.004 42 E CA -1.150 55.301 56.400 0.085 0.000 0.928 42 E CB 0.725 30.468 29.700 0.071 0.000 0.937 42 E HN 0.446 nan 8.360 nan 0.000 0.446 43 P HA 0.050 nan 4.420 nan 0.000 0.269 43 P C 0.398 177.755 177.300 0.096 0.000 1.209 43 P CA 0.720 63.881 63.100 0.101 0.000 0.776 43 P CB 0.753 32.491 31.700 0.064 0.000 0.876 44 G N 1.004 109.871 108.800 0.112 0.000 2.217 44 G HA2 -0.226 3.697 3.960 -0.061 0.000 0.246 44 G HA3 -0.226 3.697 3.960 -0.061 0.000 0.246 44 G C 0.300 175.269 174.900 0.115 0.000 0.990 44 G CA 0.084 45.239 45.100 0.092 0.000 0.627 44 G HN 0.624 nan 8.290 nan 0.000 0.522 45 T N 1.958 116.603 114.554 0.153 0.000 2.831 45 T HA 0.316 4.629 4.350 -0.061 0.000 0.291 45 T C 0.264 175.062 174.700 0.162 0.000 0.981 45 T CA 0.495 62.690 62.100 0.159 0.000 1.174 45 T CB 0.610 69.608 68.868 0.216 0.000 0.929 45 T HN 0.452 nan 8.240 nan 0.000 0.532 46 N N 1.944 120.702 118.700 0.096 0.000 2.392 46 N HA 0.400 5.103 4.740 -0.061 0.000 0.283 46 N C 0.721 176.239 175.510 0.012 0.000 1.003 46 N CA 0.100 53.193 53.050 0.071 0.000 0.892 46 N CB 1.274 39.798 38.487 0.061 0.000 1.193 46 N HN 0.899 nan 8.380 nan 0.000 0.487 47 G N 2.193 110.968 108.800 -0.040 0.000 2.149 47 G HA2 -0.189 3.734 3.960 -0.061 0.000 0.235 47 G HA3 -0.189 3.734 3.960 -0.061 0.000 0.235 47 G C 0.372 175.183 174.900 -0.150 0.000 1.018 47 G CA -0.009 45.043 45.100 -0.079 0.000 0.728 47 G HN 0.816 nan 8.290 nan 0.000 0.508 48 G N -0.526 107.986 108.800 -0.479 0.000 2.503 48 G HA2 0.588 4.512 3.960 -0.061 0.000 0.257 48 G HA3 0.588 4.512 3.960 -0.061 0.000 0.257 48 G C -0.093 174.156 174.900 -1.084 0.000 1.214 48 G CA -0.226 44.379 45.100 -0.825 0.000 0.839 48 G HN 0.471 nan 8.290 nan 0.000 0.559 49 K N 0.494 120.651 120.400 -0.405 0.000 2.502 49 K HA 0.506 4.789 4.320 -0.061 0.000 0.257 49 K C -1.283 175.495 176.600 0.297 0.000 0.938 49 K CA -0.694 55.532 56.287 -0.101 0.000 0.819 49 K CB 2.890 35.316 32.500 -0.123 0.000 1.333 49 K HN 0.339 nan 8.250 nan 0.000 0.434 50 I N 2.013 122.781 120.570 0.329 0.000 2.545 50 I HA 0.545 4.679 4.170 -0.061 0.000 0.292 50 I C -1.263 175.137 176.117 0.472 0.000 1.040 50 I CA -0.591 60.889 61.300 0.300 0.000 1.068 50 I CB 1.310 39.365 38.000 0.091 0.000 1.251 50 I HN 0.739 nan 8.210 nan 0.000 0.424 51 W N 5.094 126.513 121.300 0.198 0.000 3.018 51 W HA 0.887 5.509 4.660 -0.063 0.000 0.352 51 W C -1.651 174.959 176.519 0.152 0.000 1.230 51 W CA -1.034 56.418 57.345 0.179 0.000 1.162 51 W CB 0.806 30.306 29.460 0.068 0.000 1.483 51 W HN 0.518 nan 8.180 nan 0.000 0.584 52 A N 1.589 124.436 122.820 0.046 0.000 2.320 52 A HA 0.942 5.225 4.320 -0.061 0.000 0.334 52 A C -0.794 176.796 177.584 0.010 0.000 1.147 52 A CA -1.193 50.629 52.037 -0.358 0.000 0.820 52 A CB 1.134 19.521 19.000 -1.023 0.000 1.218 52 A HN 0.689 nan 8.150 nan 0.000 0.482 53 R N 0.136 120.664 120.500 0.045 0.000 2.670 53 R HA 0.650 4.953 4.340 -0.061 0.000 0.289 53 R C -0.667 175.777 176.300 0.239 0.000 0.965 53 R CA -0.456 55.758 56.100 0.189 0.000 0.899 53 R CB 2.197 32.635 30.300 0.229 0.000 1.173 53 R HN 0.855 nan 8.270 nan 0.000 0.456 54 T N -1.969 112.679 114.554 0.158 0.000 2.932 54 T HA 0.273 4.587 4.350 -0.061 0.000 0.289 54 T C -0.297 174.450 174.700 0.078 0.000 1.039 54 T CA -0.888 61.324 62.100 0.187 0.000 1.024 54 T CB 1.312 70.202 68.868 0.036 0.000 1.090 54 T HN 0.624 nan 8.240 nan 0.000 0.496 55 D N 0.165 120.653 120.400 0.147 0.000 2.737 55 D HA -0.136 4.467 4.640 -0.061 0.000 0.238 55 D C -0.283 175.823 176.300 -0.323 0.000 1.157 55 D CA 0.397 54.381 54.000 -0.027 0.000 0.694 55 D CB -1.540 39.241 40.800 -0.030 0.000 1.021 55 D HN 0.703 nan 8.370 nan 0.000 0.420 56 c N 0.890 118.989 118.600 -0.836 0.000 2.401 56 c HA 0.815 5.348 4.570 -0.061 0.000 0.356 56 c C 0.109 173.585 174.090 -1.024 0.000 1.192 56 c CA -0.817 54.789 56.329 -1.206 0.000 2.028 56 c CB 1.216 42.624 42.510 -1.836 0.000 2.344 56 c HN 0.423 nan 8.230 nan 0.000 0.525 57 Y N -0.848 118.781 120.300 -1.118 0.000 2.482 57 Y HA 0.825 5.338 4.550 -0.061 0.000 0.334 57 Y C -1.580 173.743 175.900 -0.961 0.000 1.091 57 Y CA -1.523 56.113 58.100 -0.774 0.000 1.027 57 Y CB 0.512 38.756 38.460 -0.360 0.000 1.306 57 Y HN 0.506 nan 8.280 nan 0.000 0.446 58 F N 1.959 121.944 119.950 0.059 0.000 2.613 58 F HA 0.467 4.957 4.527 -0.062 0.000 0.314 58 F C -0.208 175.642 175.800 0.083 0.000 1.075 58 F CA -0.918 57.094 58.000 0.020 0.000 0.945 58 F CB 1.764 40.734 39.000 -0.050 0.000 1.310 58 F HN 0.718 nan 8.300 nan 0.000 0.467 59 D N -0.791 119.774 120.400 0.275 0.000 2.511 59 D HA 0.145 4.748 4.640 -0.061 0.000 0.276 59 D C 0.384 176.759 176.300 0.126 0.000 1.220 59 D CA -0.258 53.840 54.000 0.163 0.000 1.077 59 D CB 0.321 41.190 40.800 0.115 0.000 1.126 59 D HN 0.370 nan 8.370 nan 0.000 0.583 60 D N -1.063 119.384 120.400 0.079 0.000 2.264 60 D HA -0.092 4.511 4.640 -0.061 0.000 0.208 60 D C 1.589 177.910 176.300 0.036 0.000 0.966 60 D CA 0.747 54.778 54.000 0.052 0.000 0.864 60 D CB -0.095 40.726 40.800 0.035 0.000 0.933 60 D HN 0.260 nan 8.370 nan 0.000 0.499 61 S N -1.192 114.532 115.700 0.041 0.000 2.489 61 S HA 0.140 4.574 4.470 -0.061 0.000 0.228 61 S C 1.407 176.010 174.600 0.005 0.000 0.995 61 S CA 0.951 59.165 58.200 0.024 0.000 0.934 61 S CB 0.081 63.302 63.200 0.035 0.000 0.771 61 S HN 0.433 nan 8.310 nan 0.000 0.522 62 G N 0.681 109.488 108.800 0.012 0.000 2.132 62 G HA2 -0.193 3.730 3.960 -0.061 0.000 0.228 62 G HA3 -0.193 3.730 3.960 -0.061 0.000 0.228 62 G C 0.006 174.902 174.900 -0.006 0.000 1.000 62 G CA 0.386 45.434 45.100 -0.086 0.000 0.693 62 G HN 0.578 nan 8.290 nan 0.000 0.515 63 S N -0.523 115.268 115.700 0.151 0.000 2.472 63 S HA 0.913 5.346 4.470 -0.061 0.000 0.303 63 S C 0.645 175.421 174.600 0.293 0.000 1.099 63 S CA 0.896 59.214 58.200 0.197 0.000 1.077 63 S CB 1.582 64.839 63.200 0.096 0.000 1.031 63 S HN 1.916 nan 8.310 nan 0.000 0.487 64 G N 2.824 111.735 108.800 0.186 0.000 2.498 64 G HA2 0.459 4.382 3.960 -0.061 0.000 0.181 64 G HA3 0.459 4.382 3.960 -0.061 0.000 0.181 64 G C -1.836 172.772 174.900 -0.487 0.000 1.169 64 G CA 0.013 44.962 45.100 -0.252 0.000 0.992 64 G HN 0.955 nan 8.290 nan 0.000 0.490 65 I N -0.866 119.091 120.570 -1.021 0.000 2.828 65 I HA 0.659 4.792 4.170 -0.061 0.000 0.295 65 I C -1.263 174.322 176.117 -0.887 0.000 1.459 65 I CA -0.463 60.380 61.300 -0.761 0.000 1.015 65 I CB 1.731 39.364 38.000 -0.612 0.000 1.345 65 I HN 0.800 nan 8.210 nan 0.000 0.449 66 c N 5.163 123.459 118.600 -0.507 0.000 2.561 66 c HA 0.469 5.002 4.570 -0.061 0.000 0.319 66 c C 1.387 175.342 174.090 -0.225 0.000 1.198 66 c CA -0.700 55.394 56.329 -0.393 0.000 1.665 66 c CB 1.982 44.366 42.510 -0.210 0.000 2.258 66 c HN 0.886 nan 8.230 nan 0.000 0.493 67 K N 0.308 120.603 120.400 -0.175 0.000 2.155 67 K HA -0.016 4.267 4.320 -0.061 0.000 0.203 67 K C 0.778 177.344 176.600 -0.057 0.000 1.052 67 K CA 1.193 57.418 56.287 -0.103 0.000 0.948 67 K CB 0.077 32.527 32.500 -0.084 0.000 0.728 67 K HN 0.906 nan 8.250 nan 0.000 0.448 68 T N -3.857 110.681 114.554 -0.027 0.000 2.893 68 T HA 0.494 4.808 4.350 -0.061 0.000 0.293 68 T C 0.566 175.313 174.700 0.077 0.000 1.027 68 T CA -0.305 61.803 62.100 0.012 0.000 0.988 68 T CB 1.939 70.818 68.868 0.018 0.000 1.043 68 T HN 0.272 nan 8.240 nan 0.000 0.461 69 G N 1.883 110.736 108.800 0.088 0.000 2.179 69 G HA2 -0.238 3.685 3.960 -0.061 0.000 0.257 69 G HA3 -0.238 3.685 3.960 -0.061 0.000 0.257 69 G C -0.186 174.883 174.900 0.283 0.000 1.010 69 G CA 0.285 45.502 45.100 0.194 0.000 0.736 69 G HN 1.235 nan 8.290 nan 0.000 0.513 70 D N -0.137 120.336 120.400 0.123 0.000 2.488 70 D HA 0.338 4.941 4.640 -0.061 0.000 0.238 70 D C 1.315 177.716 176.300 0.168 0.000 1.138 70 D CA 0.730 54.802 54.000 0.120 0.000 0.873 70 D CB 0.182 40.983 40.800 0.002 0.000 1.183 70 D HN 0.687 nan 8.370 nan 0.000 0.458 71 c N 3.097 121.832 118.600 0.225 0.000 2.288 71 c HA 0.794 5.327 4.570 -0.061 0.000 0.328 71 c C 1.235 175.398 174.090 0.121 0.000 1.071 71 c CA -0.336 56.124 56.329 0.218 0.000 1.594 71 c CB -0.526 42.196 42.510 0.352 0.000 1.700 71 c HN 0.821 nan 8.230 nan 0.000 0.436 72 G N 1.441 110.282 108.800 0.069 0.000 2.283 72 G HA2 0.219 4.143 3.960 -0.061 0.000 0.280 72 G HA3 0.219 4.143 3.960 -0.061 0.000 0.280 72 G C 1.188 176.112 174.900 0.040 0.000 1.029 72 G CA 0.756 45.879 45.100 0.038 0.000 0.840 72 G HN 2.698 nan 8.290 nan 0.000 0.505 73 G N -2.183 106.647 108.800 0.051 0.000 2.148 73 G HA2 -0.201 3.722 3.960 -0.061 0.000 0.254 73 G HA3 -0.201 3.722 3.960 -0.061 0.000 0.254 73 G C 0.316 175.309 174.900 0.156 0.000 0.981 73 G CA 0.728 45.864 45.100 0.058 0.000 0.670 73 G HN 1.369 nan 8.290 nan 0.000 0.528 74 L N -0.723 120.587 121.223 0.144 0.000 2.330 74 L HA 0.635 4.939 4.340 -0.061 0.000 0.271 74 L C 1.546 178.373 176.870 -0.072 0.000 1.013 74 L CA -1.137 53.740 54.840 0.061 0.000 0.816 74 L CB 1.353 43.413 42.059 0.002 0.000 1.287 74 L HN 0.070 nan 8.230 nan 0.000 0.435 75 L N 1.408 122.333 121.223 -0.495 0.000 2.068 75 L HA 0.090 4.393 4.340 -0.061 0.000 0.204 75 L C 1.155 177.802 176.870 -0.372 0.000 1.076 75 L CA 1.484 55.758 54.840 -0.944 0.000 0.753 75 L CB -0.197 41.243 42.059 -1.031 0.000 0.910 75 L HN 0.460 nan 8.230 nan 0.000 0.439 76 R N 0.236 120.595 120.500 -0.234 0.000 2.419 76 R HA 0.219 4.522 4.340 -0.061 0.000 0.305 76 R C -0.520 175.751 176.300 -0.048 0.000 1.242 76 R CA -0.225 55.804 56.100 -0.118 0.000 1.105 76 R CB -0.360 29.885 30.300 -0.092 0.000 1.116 76 R HN 0.292 nan 8.270 nan 0.000 0.523 77 c N 2.919 121.508 118.600 -0.019 0.000 2.634 77 c HA 0.047 4.580 4.570 -0.061 0.000 0.418 77 c C 1.748 175.871 174.090 0.056 0.000 1.373 77 c CA -0.197 56.165 56.329 0.055 0.000 1.756 77 c CB 0.377 42.967 42.510 0.134 0.000 2.589 77 c HN 0.761 nan 8.230 nan 0.000 0.602 78 K N 2.192 122.619 120.400 0.044 0.000 2.350 78 K HA 0.123 4.406 4.320 -0.061 0.000 0.196 78 K C 0.874 177.441 176.600 -0.056 0.000 1.084 78 K CA 0.507 56.792 56.287 -0.002 0.000 0.967 78 K CB 0.218 32.709 32.500 -0.016 0.000 0.950 78 K HN 0.845 nan 8.250 nan 0.000 0.512 79 R N -0.811 119.671 120.500 -0.031 0.000 2.943 79 R HA 0.301 4.604 4.340 -0.061 0.000 0.246 79 R C -0.735 175.567 176.300 0.003 0.000 1.201 79 R CA -0.597 55.414 56.100 -0.149 0.000 1.056 79 R CB 0.583 30.818 30.300 -0.108 0.000 1.243 79 R HN -0.289 nan 8.270 nan 0.000 0.498 80 F N -0.205 119.747 119.950 0.002 0.000 2.406 80 F HA 0.404 4.894 4.527 -0.061 0.000 0.327 80 F C 1.264 176.901 175.800 -0.272 0.000 1.153 80 F CA 0.225 58.071 58.000 -0.257 0.000 1.218 80 F CB 0.822 39.619 39.000 -0.338 0.000 1.215 80 F HN 0.665 nan 8.300 nan 0.000 0.570 81 G N 0.841 109.391 108.800 -0.416 0.000 2.488 81 G HA2 0.450 4.374 3.960 -0.061 0.000 0.318 81 G HA3 0.450 4.374 3.960 -0.061 0.000 0.318 81 G C -0.545 174.239 174.900 -0.192 0.000 1.188 81 G CA -0.974 44.033 45.100 -0.154 0.000 0.944 81 G HN 0.469 nan 8.290 nan 0.000 0.495 82 R N 0.619 121.077 120.500 -0.071 0.000 2.543 82 R HA 0.197 4.500 4.340 -0.061 0.000 0.277 82 R C -2.181 174.058 176.300 -0.102 0.000 1.074 82 R CA -1.046 55.007 56.100 -0.079 0.000 1.076 82 R CB 0.834 31.108 30.300 -0.044 0.000 0.993 82 R HN 0.288 nan 8.270 nan 0.000 0.459 83 P HA 0.068 nan 4.420 nan 0.000 0.270 83 P C -2.449 174.819 177.300 -0.054 0.000 1.223 83 P CA -1.102 61.942 63.100 -0.093 0.000 0.785 83 P CB 0.178 31.823 31.700 -0.091 0.000 0.923 84 P HA 0.251 nan 4.420 nan 0.000 0.290 84 P C -1.082 176.208 177.300 -0.017 0.000 1.276 84 P CA -0.150 62.947 63.100 -0.004 0.000 0.808 84 P CB 0.652 32.393 31.700 0.069 0.000 0.966 85 T N -1.751 112.776 114.554 -0.046 0.000 3.237 85 T HA 0.311 4.624 4.350 -0.061 0.000 0.319 85 T C -0.341 174.337 174.700 -0.036 0.000 1.037 85 T CA -0.626 61.444 62.100 -0.052 0.000 1.048 85 T CB 0.118 68.874 68.868 -0.186 0.000 1.081 85 T HN 0.159 nan 8.240 nan 0.000 0.455 86 T N 4.459 118.990 114.554 -0.038 0.000 2.853 86 T HA 0.426 4.739 4.350 -0.061 0.000 0.298 86 T C 0.056 174.811 174.700 0.092 0.000 0.978 86 T CA -0.235 61.872 62.100 0.012 0.000 1.152 86 T CB -0.079 68.704 68.868 -0.142 0.000 0.914 86 T HN 0.494 nan 8.240 nan 0.000 0.539 87 L N 2.426 123.705 121.223 0.092 0.000 2.346 87 L HA 0.690 4.993 4.340 -0.061 0.000 0.276 87 L C 0.228 177.177 176.870 0.132 0.000 1.006 87 L CA -1.201 53.692 54.840 0.089 0.000 0.817 87 L CB 1.593 43.618 42.059 -0.056 0.000 1.272 87 L HN 0.644 nan 8.230 nan 0.000 0.421 88 A N 3.073 125.958 122.820 0.108 0.000 2.260 88 A HA 0.630 4.913 4.320 -0.061 0.000 0.308 88 A C -0.489 177.160 177.584 0.109 0.000 1.254 88 A CA -0.409 51.633 52.037 0.008 0.000 0.874 88 A CB 0.367 19.087 19.000 -0.467 0.000 1.153 88 A HN 0.766 nan 8.150 nan 0.000 0.527 89 E N 1.143 121.523 120.200 0.300 0.000 2.238 89 E HA 0.687 5.001 4.350 -0.061 0.000 0.267 89 E C -1.413 175.444 176.600 0.428 0.000 0.887 89 E CA -0.439 56.048 56.400 0.145 0.000 0.769 89 E CB 2.169 31.885 29.700 0.027 0.000 1.187 89 E HN 0.635 nan 8.360 nan 0.000 0.416 90 F N -1.679 118.382 119.950 0.185 0.000 2.641 90 F HA 0.627 5.121 4.527 -0.055 0.000 0.308 90 F C -0.891 175.011 175.800 0.170 0.000 1.105 90 F CA -0.979 57.153 58.000 0.219 0.000 0.964 90 F CB 1.505 40.684 39.000 0.299 0.000 1.294 90 F HN 0.110 nan 8.300 nan 0.000 0.442 91 S N 2.770 118.692 115.700 0.371 0.000 2.561 91 S HA 0.783 5.216 4.470 -0.061 0.000 0.303 91 S C -0.910 173.919 174.600 0.381 0.000 1.110 91 S CA -0.662 57.715 58.200 0.296 0.000 1.034 91 S CB 1.304 64.617 63.200 0.188 0.000 1.010 91 S HN 0.615 nan 8.310 nan 0.000 0.482 92 L N 2.642 124.073 121.223 0.346 0.000 2.330 92 L HA 0.583 4.886 4.340 -0.061 0.000 0.271 92 L C 0.184 177.186 176.870 0.221 0.000 1.013 92 L CA -1.037 53.986 54.840 0.305 0.000 0.816 92 L CB 0.706 42.961 42.059 0.327 0.000 1.287 92 L HN 0.675 nan 8.230 nan 0.000 0.435 93 N N 1.513 120.319 118.700 0.177 0.000 2.725 93 N HA -0.164 4.539 4.740 -0.061 0.000 0.251 93 N C -0.758 174.820 175.510 0.113 0.000 1.031 93 N CA 0.473 53.591 53.050 0.114 0.000 0.720 93 N CB -0.712 37.821 38.487 0.076 0.000 0.930 93 N HN 0.603 nan 8.380 nan 0.000 0.543 94 Q N 0.182 120.107 119.800 0.210 0.000 2.430 94 Q HA 0.202 4.506 4.340 -0.061 0.000 0.245 94 Q C 0.152 176.344 176.000 0.319 0.000 1.021 94 Q CA -0.501 55.457 55.803 0.258 0.000 0.867 94 Q CB 0.139 29.104 28.738 0.379 0.000 1.210 94 Q HN 0.336 nan 8.270 nan 0.000 0.487 95 Y N 1.048 121.422 120.300 0.124 0.000 3.491 95 Y HA -0.329 4.184 4.550 -0.063 0.000 0.215 95 Y C 1.281 177.236 175.900 0.092 0.000 1.219 95 Y CA 1.327 59.488 58.100 0.102 0.000 1.485 95 Y CB -1.562 36.956 38.460 0.098 0.000 1.450 95 Y HN 0.948 nan 8.280 nan 0.000 0.603 96 G N -1.415 107.447 108.800 0.103 0.000 2.176 96 G HA2 -0.264 3.659 3.960 -0.061 0.000 0.253 96 G HA3 -0.264 3.659 3.960 -0.061 0.000 0.253 96 G C 0.150 175.082 174.900 0.052 0.000 0.979 96 G CA 0.285 45.425 45.100 0.067 0.000 0.641 96 G HN 0.256 nan 8.290 nan 0.000 0.530 97 K N 0.263 120.709 120.400 0.076 0.000 2.443 97 K HA 0.621 4.904 4.320 -0.061 0.000 0.251 97 K C -1.384 175.186 176.600 -0.049 0.000 0.972 97 K CA -0.857 55.393 56.287 -0.062 0.000 0.833 97 K CB 1.702 34.051 32.500 -0.252 0.000 1.317 97 K HN 0.057 nan 8.250 nan 0.000 0.441 98 D N 0.769 121.093 120.400 -0.127 0.000 2.185 98 D HA 0.355 4.958 4.640 -0.061 0.000 0.247 98 D C -0.857 175.320 176.300 -0.205 0.000 1.027 98 D CA -0.078 53.935 54.000 0.021 0.000 0.861 98 D CB 0.767 41.671 40.800 0.173 0.000 1.202 98 D HN 0.228 nan 8.370 nan 0.000 0.453 99 Y N 1.190 121.572 120.300 0.136 0.000 2.331 99 Y HA 0.446 4.964 4.550 -0.053 0.000 0.334 99 Y C 0.290 176.258 175.900 0.113 0.000 0.960 99 Y CA -0.982 57.183 58.100 0.107 0.000 1.130 99 Y CB 1.174 39.701 38.460 0.111 0.000 1.164 99 Y HN 0.228 nan 8.280 nan 0.000 0.458 100 I N 0.232 120.896 120.570 0.157 0.000 2.892 100 I HA 0.958 5.091 4.170 -0.061 0.000 0.306 100 I C -1.496 174.702 176.117 0.134 0.000 1.078 100 I CA -0.887 60.459 61.300 0.076 0.000 1.032 100 I CB 2.759 40.459 38.000 -0.501 0.000 1.229 100 I HN 0.614 nan 8.210 nan 0.000 0.435 101 D N 2.905 123.480 120.400 0.291 0.000 2.694 101 D HA 0.515 5.118 4.640 -0.061 0.000 0.260 101 D C -1.500 175.068 176.300 0.447 0.000 1.250 101 D CA -0.589 53.608 54.000 0.328 0.000 0.763 101 D CB 1.404 42.470 40.800 0.442 0.000 1.311 101 D HN 0.637 nan 8.370 nan 0.000 0.420 102 I N 0.637 121.429 120.570 0.371 0.000 2.441 102 I HA 0.549 4.683 4.170 -0.061 0.000 0.295 102 I C -0.509 175.802 176.117 0.323 0.000 0.994 102 I CA -0.762 60.742 61.300 0.340 0.000 1.144 102 I CB 1.880 40.065 38.000 0.308 0.000 1.314 102 I HN 0.435 nan 8.210 nan 0.000 0.445 103 S N 3.918 119.767 115.700 0.247 0.000 2.526 103 S HA 0.442 4.875 4.470 -0.061 0.000 0.293 103 S C -0.208 174.473 174.600 0.134 0.000 1.092 103 S CA -0.636 57.691 58.200 0.212 0.000 0.980 103 S CB 1.131 64.370 63.200 0.064 0.000 1.048 103 S HN 0.697 nan 8.310 nan 0.000 0.483 104 N N 3.376 122.136 118.700 0.099 0.000 2.234 104 N HA 0.319 5.022 4.740 -0.061 0.000 0.227 104 N C 0.979 176.362 175.510 -0.213 0.000 1.151 104 N CA 0.019 53.051 53.050 -0.031 0.000 0.865 104 N CB 0.203 38.661 38.487 -0.047 0.000 1.066 104 N HN 0.574 nan 8.380 nan 0.000 0.515 105 I N 0.615 121.124 120.570 -0.103 0.000 2.454 105 I HA -0.184 3.949 4.170 -0.061 0.000 0.254 105 I C 1.269 177.299 176.117 -0.146 0.000 1.156 105 I CA 1.139 62.371 61.300 -0.112 0.000 1.433 105 I CB 0.128 38.073 38.000 -0.092 0.000 1.082 105 I HN 0.050 nan 8.210 nan 0.000 0.432 106 K N 1.418 121.727 120.400 -0.152 0.000 2.576 106 K HA 0.358 4.641 4.320 -0.061 0.000 0.209 106 K C 0.433 176.966 176.600 -0.111 0.000 1.049 106 K CA 0.305 56.505 56.287 -0.145 0.000 1.140 106 K CB 0.331 32.721 32.500 -0.184 0.000 0.871 106 K HN 0.354 nan 8.250 nan 0.000 0.479 107 G N 1.437 110.152 108.800 -0.143 0.000 2.698 107 G HA2 -0.251 3.672 3.960 -0.061 0.000 0.225 107 G HA3 -0.251 3.672 3.960 -0.061 0.000 0.225 107 G C -1.218 173.794 174.900 0.187 0.000 1.345 107 G CA -0.747 44.348 45.100 -0.008 0.000 0.871 107 G HN 0.208 nan 8.290 nan 0.000 0.540 108 F N 1.117 121.184 119.950 0.196 0.000 2.578 108 F HA 0.655 5.144 4.527 -0.064 0.000 0.311 108 F C 0.813 176.723 175.800 0.182 0.000 1.094 108 F CA -0.007 58.128 58.000 0.225 0.000 0.923 108 F CB 1.655 40.887 39.000 0.387 0.000 1.230 108 F HN 0.780 nan 8.300 nan 0.000 0.450 109 N N 2.232 120.696 118.700 -0.393 0.000 2.486 109 N HA 0.297 5.000 4.740 -0.061 0.000 0.242 109 N C -1.405 173.886 175.510 -0.365 0.000 1.083 109 N CA -0.150 52.781 53.050 -0.198 0.000 0.844 109 N CB 1.226 39.676 38.487 -0.062 0.000 1.527 109 N HN 0.249 nan 8.380 nan 0.000 0.462 110 V N 2.181 121.736 119.914 -0.597 0.000 2.789 110 V HA 0.517 4.600 4.120 -0.061 0.000 0.311 110 V C -2.492 173.385 176.094 -0.362 0.000 1.073 110 V CA -1.915 60.221 62.300 -0.274 0.000 0.921 110 V CB 2.221 33.997 31.823 -0.079 0.000 1.009 110 V HN 0.090 nan 8.190 nan 0.000 0.426 111 P HA 0.309 nan 4.420 nan 0.000 0.271 111 P C -0.822 176.644 177.300 0.277 0.000 1.218 111 P CA -0.191 63.112 63.100 0.338 0.000 0.780 111 P CB 0.841 32.773 31.700 0.386 0.000 0.901 112 M N 1.574 121.348 119.600 0.290 0.000 2.465 112 M HA 0.337 4.780 4.480 -0.061 0.000 0.284 112 M C -2.045 174.379 176.300 0.207 0.000 1.212 112 M CA -0.601 54.847 55.300 0.246 0.000 0.910 112 M CB 2.781 35.541 32.600 0.266 0.000 1.725 112 M HN 0.248 nan 8.290 nan 0.000 0.477 113 D N 3.289 123.778 120.400 0.148 0.000 2.375 113 D HA 0.373 4.976 4.640 -0.061 0.000 0.247 113 D C -2.121 174.310 176.300 0.218 0.000 1.061 113 D CA -0.187 53.909 54.000 0.161 0.000 0.834 113 D CB 1.768 42.633 40.800 0.109 0.000 1.247 113 D HN 0.500 nan 8.370 nan 0.000 0.489 114 F N 3.067 123.054 119.950 0.062 0.000 2.430 114 F HA 0.421 4.915 4.527 -0.055 0.000 0.362 114 F C -1.277 174.567 175.800 0.073 0.000 1.103 114 F CA -1.019 57.020 58.000 0.064 0.000 1.045 114 F CB 0.926 39.983 39.000 0.094 0.000 1.276 114 F HN 0.091 nan 8.300 nan 0.000 0.444 115 S N 6.806 122.657 115.700 0.252 0.000 2.570 115 S HA 0.648 5.082 4.470 -0.061 0.000 0.286 115 S C -2.810 171.847 174.600 0.095 0.000 1.099 115 S CA -1.305 56.940 58.200 0.076 0.000 0.913 115 S CB 2.806 66.038 63.200 0.053 0.000 1.085 115 S HN 0.371 nan 8.310 nan 0.000 0.480 116 P HA 0.217 nan 4.420 nan 0.000 0.274 116 P C 0.208 177.383 177.300 -0.208 0.000 1.231 116 P CA -0.244 62.727 63.100 -0.214 0.000 0.790 116 P CB 0.473 32.037 31.700 -0.226 0.000 0.951 117 T N -3.141 111.230 114.554 -0.306 0.000 3.044 117 T HA 0.150 4.463 4.350 -0.061 0.000 0.260 117 T C 0.714 175.289 174.700 -0.208 0.000 1.019 117 T CA -0.021 61.956 62.100 -0.204 0.000 0.921 117 T CB -0.609 68.148 68.868 -0.184 0.000 1.053 117 T HN 0.520 nan 8.240 nan 0.000 0.533 118 T N -0.607 113.785 114.554 -0.270 0.000 2.919 118 T HA 0.671 4.985 4.350 -0.061 0.000 0.282 118 T C -0.129 174.463 174.700 -0.179 0.000 1.020 118 T CA -1.151 60.815 62.100 -0.223 0.000 0.994 118 T CB 1.864 70.578 68.868 -0.257 0.000 1.180 118 T HN 0.115 nan 8.240 nan 0.000 0.566 119 R N -0.888 119.528 120.500 -0.140 0.000 2.543 119 R HA 0.539 4.842 4.340 -0.061 0.000 0.268 119 R C 1.227 177.463 176.300 -0.107 0.000 1.067 119 R CA 0.585 56.620 56.100 -0.109 0.000 1.142 119 R CB 0.676 30.925 30.300 -0.085 0.000 1.110 119 R HN 1.149 nan 8.270 nan 0.000 0.549 120 G N -0.396 108.354 108.800 -0.084 0.000 2.184 120 G HA2 -0.238 3.685 3.960 -0.061 0.000 0.206 120 G HA3 -0.238 3.685 3.960 -0.061 0.000 0.206 120 G C -0.224 174.633 174.900 -0.072 0.000 0.995 120 G CA -0.215 44.840 45.100 -0.075 0.000 0.651 120 G HN 0.825 nan 8.290 nan 0.000 0.511 121 c N -1.073 117.482 118.600 -0.076 0.000 3.306 121 c HA 0.887 5.420 4.570 -0.061 0.000 0.335 121 c C 0.071 174.124 174.090 -0.062 0.000 1.382 121 c CA -0.721 55.568 56.329 -0.066 0.000 1.254 121 c CB 1.189 43.657 42.510 -0.070 0.000 1.555 121 c HN 1.092 nan 8.230 nan 0.000 0.463 122 R N 1.467 121.936 120.500 -0.052 0.000 2.596 122 R HA 0.768 5.072 4.340 -0.061 0.000 0.267 122 R C 0.212 176.480 176.300 -0.054 0.000 1.026 122 R CA 0.241 56.315 56.100 -0.044 0.000 1.087 122 R CB 0.779 31.061 30.300 -0.031 0.000 1.132 122 R HN 1.205 nan 8.270 nan 0.000 0.531 123 G N -0.032 108.745 108.800 -0.038 0.000 2.535 123 G HA2 0.500 4.423 3.960 -0.061 0.000 0.303 123 G HA3 0.500 4.423 3.960 -0.061 0.000 0.303 123 G C -0.617 174.276 174.900 -0.012 0.000 1.237 123 G CA -0.588 44.489 45.100 -0.038 0.000 0.986 123 G HN 0.610 nan 8.290 nan 0.000 0.494 124 V N -2.495 117.434 119.914 0.025 0.000 2.925 124 V HA 0.913 4.996 4.120 -0.061 0.000 0.311 124 V C -0.539 175.634 176.094 0.132 0.000 1.104 124 V CA -1.247 61.093 62.300 0.068 0.000 0.954 124 V CB 1.798 33.663 31.823 0.070 0.000 1.022 124 V HN 1.063 nan 8.190 nan 0.000 0.427 125 R N 1.852 122.426 120.500 0.124 0.000 2.668 125 R HA 0.770 5.073 4.340 -0.061 0.000 0.272 125 R C -1.936 174.460 176.300 0.160 0.000 1.019 125 R CA -0.371 55.820 56.100 0.152 0.000 0.894 125 R CB 2.086 32.456 30.300 0.116 0.000 1.228 125 R HN 1.064 nan 8.270 nan 0.000 0.460 126 c N 3.868 122.598 118.600 0.216 0.000 2.653 126 c HA 0.763 5.296 4.570 -0.061 0.000 0.291 126 c C 0.066 174.342 174.090 0.310 0.000 1.064 126 c CA 0.087 56.565 56.329 0.247 0.000 1.469 126 c CB 0.144 42.846 42.510 0.321 0.000 1.861 126 c HN 0.847 nan 8.230 nan 0.000 0.434 127 A N 3.700 126.643 122.820 0.205 0.000 2.609 127 A HA 0.723 5.007 4.320 -0.061 0.000 0.286 127 A C 0.896 178.563 177.584 0.138 0.000 1.138 127 A CA 0.528 52.699 52.037 0.223 0.000 0.960 127 A CB -0.193 18.912 19.000 0.174 0.000 1.208 127 A HN 1.293 nan 8.150 nan 0.000 0.541 128 A N -0.058 122.785 122.820 0.038 0.000 2.346 128 A HA 0.408 4.691 4.320 -0.061 0.000 0.252 128 A C 0.216 177.764 177.584 -0.060 0.000 1.089 128 A CA 0.049 52.063 52.037 -0.038 0.000 0.797 128 A CB 0.063 18.985 19.000 -0.130 0.000 1.047 128 A HN 0.213 nan 8.150 nan 0.000 0.494 129 D N 1.099 121.480 120.400 -0.030 0.000 2.671 129 D HA 0.181 4.784 4.640 -0.061 0.000 0.228 129 D C 0.935 177.197 176.300 -0.063 0.000 1.102 129 D CA 0.115 54.122 54.000 0.011 0.000 1.044 129 D CB -0.737 40.093 40.800 0.051 0.000 1.113 129 D HN 0.421 nan 8.370 nan 0.000 0.480 130 I N 0.453 120.853 120.570 -0.283 0.000 2.286 130 I HA -0.264 3.869 4.170 -0.061 0.000 0.248 130 I C 2.196 178.322 176.117 0.015 0.000 1.115 130 I CA 0.476 61.582 61.300 -0.323 0.000 1.392 130 I CB 0.135 37.588 38.000 -0.912 0.000 1.065 130 I HN 0.191 nan 8.210 nan 0.000 0.418 131 V N 0.842 120.830 119.914 0.123 0.000 2.295 131 V HA -0.236 3.847 4.120 -0.061 0.000 0.246 131 V C 2.585 178.744 176.094 0.108 0.000 1.049 131 V CA 2.250 64.664 62.300 0.190 0.000 1.024 131 V CB -1.378 30.596 31.823 0.251 0.000 0.648 131 V HN 0.573 nan 8.190 nan 0.000 0.447 132 G N -1.270 107.588 108.800 0.096 0.000 2.450 132 G HA2 -0.241 3.682 3.960 -0.061 0.000 0.220 132 G HA3 -0.241 3.682 3.960 -0.061 0.000 0.220 132 G C 1.402 176.336 174.900 0.056 0.000 1.130 132 G CA 0.634 45.774 45.100 0.068 0.000 0.760 132 G HN 0.586 nan 8.290 nan 0.000 0.557 133 Q N -1.079 118.775 119.800 0.089 0.000 2.282 133 Q HA 0.159 4.463 4.340 -0.061 0.000 0.206 133 Q C 0.567 176.562 176.000 -0.008 0.000 0.878 133 Q CA -0.566 55.304 55.803 0.111 0.000 0.944 133 Q CB 0.653 29.530 28.738 0.231 0.000 1.100 133 Q HN 0.335 nan 8.270 nan 0.000 0.509 134 c N 3.667 122.237 118.600 -0.050 0.000 2.523 134 c HA 0.089 4.623 4.570 -0.061 0.000 0.406 134 c C -1.926 171.929 174.090 -0.392 0.000 1.449 134 c CA -1.330 54.809 56.329 -0.317 0.000 1.588 134 c CB -0.100 42.361 42.510 -0.082 0.000 2.514 134 c HN 0.216 nan 8.230 nan 0.000 0.606 135 P HA 0.129 nan 4.420 nan 0.000 0.267 135 P C 0.359 177.554 177.300 -0.176 0.000 1.200 135 P CA 0.530 63.443 63.100 -0.311 0.000 0.772 135 P CB 0.478 32.067 31.700 -0.185 0.000 0.855 136 A N 4.328 127.095 122.820 -0.089 0.000 1.903 136 A HA -0.262 4.022 4.320 -0.061 0.000 0.219 136 A C 1.803 179.339 177.584 -0.080 0.000 1.191 136 A CA 1.692 53.691 52.037 -0.063 0.000 0.638 136 A CB -0.991 17.993 19.000 -0.027 0.000 0.823 136 A HN 0.519 nan 8.150 nan 0.000 0.451 137 K N -0.592 119.762 120.400 -0.076 0.000 2.362 137 K HA 0.046 4.329 4.320 -0.061 0.000 0.200 137 K C 1.489 177.921 176.600 -0.281 0.000 1.046 137 K CA 0.863 57.066 56.287 -0.140 0.000 0.952 137 K CB -0.219 32.244 32.500 -0.062 0.000 0.753 137 K HN 0.564 nan 8.250 nan 0.000 0.466 138 L N 0.638 121.700 121.223 -0.269 0.000 2.477 138 L HA 0.047 4.351 4.340 -0.061 0.000 0.220 138 L C 0.500 177.288 176.870 -0.136 0.000 1.106 138 L CA 0.023 54.710 54.840 -0.254 0.000 0.851 138 L CB -0.056 41.874 42.059 -0.215 0.000 0.994 138 L HN -0.065 nan 8.230 nan 0.000 0.462 139 K N 2.399 122.730 120.400 -0.115 0.000 2.472 139 K HA 0.181 4.464 4.320 -0.061 0.000 0.280 139 K C 0.182 176.746 176.600 -0.061 0.000 1.028 139 K CA -0.017 56.232 56.287 -0.063 0.000 1.045 139 K CB 0.936 33.401 32.500 -0.059 0.000 0.902 139 K HN 0.034 nan 8.250 nan 0.000 0.478 140 A N 6.022 128.824 122.820 -0.030 0.000 2.366 140 A HA 0.221 4.504 4.320 -0.061 0.000 0.272 140 A C -1.021 176.543 177.584 -0.034 0.000 1.135 140 A CA -1.302 50.713 52.037 -0.037 0.000 0.804 140 A CB 0.262 19.250 19.000 -0.019 0.000 1.064 140 A HN 0.476 nan 8.150 nan 0.000 0.499 141 P HA -0.154 nan 4.420 nan 0.000 0.216 141 P C 1.285 178.564 177.300 -0.034 0.000 1.150 141 P CA 2.009 65.086 63.100 -0.039 0.000 0.843 141 P CB 0.036 31.710 31.700 -0.043 0.000 0.787 142 G N -1.204 107.574 108.800 -0.037 0.000 2.920 142 G HA2 0.388 4.311 3.960 -0.061 0.000 0.208 142 G HA3 0.388 4.311 3.960 -0.061 0.000 0.208 142 G C 0.604 175.484 174.900 -0.033 0.000 1.159 142 G CA 0.434 45.512 45.100 -0.038 0.000 0.784 142 G HN 0.699 nan 8.290 nan 0.000 0.535 143 G N -2.065 106.723 108.800 -0.021 0.000 2.587 143 G HA2 0.532 4.455 3.960 -0.061 0.000 0.686 143 G HA3 0.532 4.455 3.960 -0.061 0.000 0.686 143 G C 0.254 175.164 174.900 0.016 0.000 1.236 143 G CA -0.034 45.059 45.100 -0.011 0.000 0.820 143 G HN 2.120 nan 8.290 nan 0.000 0.645 144 G N -1.718 107.118 108.800 0.059 0.000 2.710 144 G HA2 0.328 4.251 3.960 -0.061 0.000 0.668 144 G HA3 0.328 4.251 3.960 -0.061 0.000 0.668 144 G C 0.169 175.157 174.900 0.148 0.000 1.320 144 G CA 0.613 45.789 45.100 0.126 0.000 0.860 144 G HN 2.547 nan 8.290 nan 0.000 0.538 145 c N 1.770 120.516 118.600 0.243 0.000 2.407 145 c HA 0.634 5.167 4.570 -0.061 0.000 0.328 145 c C 0.278 174.552 174.090 0.306 0.000 1.137 145 c CA -1.331 55.150 56.329 0.253 0.000 1.390 145 c CB -0.544 42.166 42.510 0.333 0.000 1.989 145 c HN 0.765 nan 8.230 nan 0.000 0.432 146 N N 3.418 122.203 118.700 0.141 0.000 2.415 146 N HA 0.154 4.857 4.740 -0.061 0.000 0.248 146 N C 0.001 175.594 175.510 0.138 0.000 1.271 146 N CA 0.390 53.486 53.050 0.076 0.000 0.913 146 N CB 0.827 39.274 38.487 -0.066 0.000 1.129 146 N HN 0.791 nan 8.380 nan 0.000 0.444 147 D N -0.849 119.552 120.400 0.001 0.000 2.383 147 D HA 0.160 4.763 4.640 -0.061 0.000 0.248 147 D C 0.482 176.737 176.300 -0.076 0.000 1.170 147 D CA -0.531 53.439 54.000 -0.050 0.000 0.977 147 D CB 0.744 41.454 40.800 -0.151 0.000 1.120 147 D HN 0.399 nan 8.370 nan 0.000 0.481 148 A N 0.414 123.213 122.820 -0.035 0.000 2.014 148 A HA -0.099 4.185 4.320 -0.061 0.000 0.218 148 A C 2.324 179.833 177.584 -0.126 0.000 1.163 148 A CA 1.133 53.063 52.037 -0.179 0.000 0.652 148 A CB -0.985 17.921 19.000 -0.156 0.000 0.808 148 A HN 0.747 nan 8.150 nan 0.000 0.449 149 c N -0.875 117.734 118.600 0.015 0.000 2.432 149 c HA -0.100 4.433 4.570 -0.061 0.000 0.277 149 c C 2.848 176.931 174.090 -0.012 0.000 1.249 149 c CA 2.079 58.455 56.329 0.079 0.000 1.725 149 c CB -1.447 41.120 42.510 0.095 0.000 2.028 149 c HN 0.575 nan 8.230 nan 0.000 0.477 150 T N 0.598 115.108 114.554 -0.074 0.000 2.699 150 T HA -0.166 4.148 4.350 -0.061 0.000 0.268 150 T C 1.750 176.345 174.700 -0.175 0.000 1.036 150 T CA 2.105 64.142 62.100 -0.106 0.000 1.147 150 T CB -0.309 68.492 68.868 -0.112 0.000 0.862 150 T HN 0.487 nan 8.240 nan 0.000 0.446 151 V N 0.004 119.728 119.914 -0.318 0.000 2.302 151 V HA 0.002 4.085 4.120 -0.061 0.000 0.243 151 V C 1.968 177.748 176.094 -0.524 0.000 1.036 151 V CA 1.519 63.495 62.300 -0.540 0.000 1.020 151 V CB -0.508 30.743 31.823 -0.954 0.000 0.657 151 V HN 0.391 nan 8.190 nan 0.000 0.453 152 F N -0.258 119.605 119.950 -0.144 0.000 2.446 152 F HA 0.182 4.673 4.527 -0.062 0.000 0.292 152 F C 1.195 177.019 175.800 0.039 0.000 1.096 152 F CA -0.234 57.734 58.000 -0.053 0.000 1.438 152 F CB -0.460 38.500 39.000 -0.067 0.000 1.107 152 F HN 0.189 nan 8.300 nan 0.000 0.546 153 Q N 1.686 121.604 119.800 0.197 0.000 2.447 153 Q HA -0.188 4.116 4.340 -0.061 0.000 0.348 153 Q C -0.309 175.805 176.000 0.190 0.000 1.421 153 Q CA 0.874 56.770 55.803 0.154 0.000 0.978 153 Q CB -2.795 25.994 28.738 0.085 0.000 1.191 153 Q HN 0.481 nan 8.270 nan 0.000 0.371 154 T N -4.226 110.486 114.554 0.263 0.000 2.906 154 T HA 0.529 4.842 4.350 -0.061 0.000 0.295 154 T C 1.072 175.856 174.700 0.140 0.000 1.061 154 T CA -0.254 61.956 62.100 0.184 0.000 1.000 154 T CB 1.924 70.900 68.868 0.181 0.000 1.103 154 T HN 0.067 nan 8.240 nan 0.000 0.486 155 S N 0.513 116.251 115.700 0.063 0.000 2.387 155 S HA -0.196 4.237 4.470 -0.061 0.000 0.230 155 S C 1.746 176.351 174.600 0.010 0.000 1.035 155 S CA 1.701 59.924 58.200 0.037 0.000 1.014 155 S CB -0.521 62.686 63.200 0.011 0.000 0.836 155 S HN 0.909 nan 8.310 nan 0.000 0.466 156 E N -0.147 120.004 120.200 -0.081 0.000 2.110 156 E HA -0.195 4.118 4.350 -0.061 0.000 0.193 156 E C 1.435 177.916 176.600 -0.198 0.000 0.988 156 E CA 1.223 57.478 56.400 -0.241 0.000 0.804 156 E CB -0.104 29.292 29.700 -0.506 0.000 0.745 156 E HN 0.640 nan 8.360 nan 0.000 0.458 157 Y N -1.013 119.327 120.300 0.066 0.000 2.436 157 Y HA 0.067 4.580 4.550 -0.062 0.000 0.288 157 Y C 2.197 178.160 175.900 0.105 0.000 1.112 157 Y CA 0.223 58.390 58.100 0.111 0.000 1.220 157 Y CB 0.095 38.667 38.460 0.187 0.000 1.073 157 Y HN 0.209 nan 8.280 nan 0.000 0.552 158 c N -2.225 116.517 118.600 0.237 0.000 2.673 158 c HA 0.166 4.699 4.570 -0.061 0.000 0.264 158 c C 1.312 175.472 174.090 0.116 0.000 1.304 158 c CA -0.311 56.110 56.329 0.154 0.000 1.727 158 c CB -1.295 41.286 42.510 0.118 0.000 1.932 158 c HN 0.693 nan 8.230 nan 0.000 0.563 159 c N 1.429 120.093 118.600 0.107 0.000 4.331 159 c HA -0.205 4.328 4.570 -0.061 0.000 0.293 159 c C 1.810 175.936 174.090 0.060 0.000 1.436 159 c CA 0.988 57.369 56.329 0.087 0.000 1.993 159 c CB -3.376 39.201 42.510 0.113 0.000 1.266 159 c HN 0.745 nan 8.230 nan 0.000 0.795 160 T N 0.260 114.846 114.554 0.053 0.000 2.751 160 T HA -0.208 4.105 4.350 -0.061 0.000 0.268 160 T C 1.071 175.787 174.700 0.028 0.000 1.045 160 T CA 2.355 64.478 62.100 0.038 0.000 1.142 160 T CB -0.196 68.696 68.868 0.039 0.000 0.851 160 T HN 0.948 nan 8.240 nan 0.000 0.474 161 T N -1.161 113.410 114.554 0.027 0.000 3.418 161 T HA 0.588 4.901 4.350 -0.061 0.000 0.315 161 T C 1.269 175.983 174.700 0.023 0.000 1.447 161 T CA -0.211 61.901 62.100 0.020 0.000 1.641 161 T CB 0.783 69.659 68.868 0.013 0.000 0.904 161 T HN 0.304 nan 8.240 nan 0.000 0.640 162 G N 2.646 111.464 108.800 0.030 0.000 4.728 162 G HA2 -0.418 3.506 3.960 -0.061 0.000 0.233 162 G HA3 -0.418 3.506 3.960 -0.061 0.000 0.233 162 G C 0.373 175.303 174.900 0.050 0.000 1.486 162 G CA 0.706 45.828 45.100 0.036 0.000 1.349 162 G HN 0.830 nan 8.290 nan 0.000 0.779 163 K N 1.838 122.259 120.400 0.035 0.000 2.402 163 K HA 0.345 4.628 4.320 -0.061 0.000 0.279 163 K C 0.257 176.879 176.600 0.037 0.000 1.082 163 K CA 0.675 56.982 56.287 0.033 0.000 1.080 163 K CB -0.821 31.686 32.500 0.012 0.000 0.899 163 K HN 1.121 nan 8.250 nan 0.000 0.469 164 c N 0.646 119.283 118.600 0.061 0.000 3.302 164 c HA 0.821 5.354 4.570 -0.061 0.000 0.347 164 c C -0.081 174.033 174.090 0.040 0.000 1.218 164 c CA -0.777 55.574 56.329 0.036 0.000 1.234 164 c CB 0.906 43.460 42.510 0.073 0.000 1.551 164 c HN 0.839 nan 8.230 nan 0.000 0.501 165 G N 0.542 109.269 108.800 -0.121 0.000 3.086 165 G HA2 0.940 4.863 3.960 -0.061 0.000 0.282 165 G HA3 0.940 4.863 3.960 -0.061 0.000 0.282 165 G C -3.256 171.274 174.900 -0.617 0.000 1.343 165 G CA -1.164 43.822 45.100 -0.190 0.000 0.895 165 G HN 0.745 nan 8.290 nan 0.000 0.557 166 P HA 0.369 nan 4.420 nan 0.000 0.274 166 P C -0.174 176.976 177.300 -0.250 0.000 1.256 166 P CA 0.006 62.778 63.100 -0.548 0.000 0.795 166 P CB 1.242 32.843 31.700 -0.165 0.000 1.038 167 T N -3.413 111.079 114.554 -0.104 0.000 2.831 167 T HA 0.328 4.641 4.350 -0.061 0.000 0.287 167 T C 0.871 175.597 174.700 0.043 0.000 1.070 167 T CA -0.581 61.524 62.100 0.009 0.000 1.010 167 T CB 1.094 70.081 68.868 0.197 0.000 1.264 167 T HN 0.127 nan 8.240 nan 0.000 0.532 168 E N -0.203 119.969 120.200 -0.046 0.000 2.204 168 E HA -0.014 4.299 4.350 -0.061 0.000 0.194 168 E C 1.469 178.071 176.600 0.002 0.000 0.989 168 E CA 1.188 57.527 56.400 -0.101 0.000 0.824 168 E CB -0.398 29.123 29.700 -0.298 0.000 0.756 168 E HN 0.697 nan 8.360 nan 0.000 0.477 169 Y N 0.862 121.306 120.300 0.239 0.000 2.263 169 Y HA -0.137 4.375 4.550 -0.062 0.000 0.292 169 Y C 2.713 178.904 175.900 0.485 0.000 1.130 169 Y CA 1.155 59.440 58.100 0.307 0.000 1.179 169 Y CB -0.771 37.848 38.460 0.265 0.000 0.998 169 Y HN 0.066 nan 8.280 nan 0.000 0.532 170 S N 0.396 116.413 115.700 0.529 0.000 2.368 170 S HA -0.190 4.243 4.470 -0.061 0.000 0.224 170 S C 2.002 176.864 174.600 0.436 0.000 1.029 170 S CA 1.019 59.514 58.200 0.491 0.000 0.988 170 S CB -0.469 62.930 63.200 0.331 0.000 0.838 170 S HN 0.410 nan 8.310 nan 0.000 0.462 171 R N -0.095 120.579 120.500 0.289 0.000 2.152 171 R HA -0.000 4.303 4.340 -0.061 0.000 0.232 171 R C 2.118 178.534 176.300 0.192 0.000 1.117 171 R CA 1.432 57.653 56.100 0.202 0.000 0.981 171 R CB -0.603 29.771 30.300 0.125 0.000 0.870 171 R HN 0.599 nan 8.270 nan 0.000 0.451 172 F N 0.867 120.887 119.950 0.116 0.000 2.102 172 F HA -0.179 4.313 4.527 -0.059 0.000 0.298 172 F C 1.622 177.391 175.800 -0.051 0.000 1.105 172 F CA 1.341 59.336 58.000 -0.008 0.000 1.239 172 F CB -0.425 38.534 39.000 -0.069 0.000 0.991 172 F HN -0.179 nan 8.300 nan 0.000 0.474 173 F N 0.760 120.620 119.950 -0.149 0.000 2.134 173 F HA -0.107 4.383 4.527 -0.063 0.000 0.299 173 F C 2.438 178.128 175.800 -0.184 0.000 1.097 173 F CA 1.699 59.537 58.000 -0.269 0.000 1.264 173 F CB -0.870 38.151 39.000 0.034 0.000 1.001 173 F HN -0.093 nan 8.300 nan 0.000 0.479 174 K N 0.874 121.373 120.400 0.165 0.000 2.103 174 K HA -0.195 4.088 4.320 -0.061 0.000 0.207 174 K C 2.152 178.751 176.600 -0.002 0.000 1.048 174 K CA 1.352 57.696 56.287 0.095 0.000 0.930 174 K CB -0.303 32.283 32.500 0.144 0.000 0.716 174 K HN 0.129 nan 8.250 nan 0.000 0.444 175 R N -0.203 120.263 120.500 -0.056 0.000 2.092 175 R HA -0.012 4.292 4.340 -0.061 0.000 0.231 175 R C 2.038 178.263 176.300 -0.125 0.000 1.119 175 R CA 1.255 57.310 56.100 -0.075 0.000 0.970 175 R CB -0.165 30.096 30.300 -0.066 0.000 0.864 175 R HN 0.210 nan 8.270 nan 0.000 0.440 176 L N -0.557 120.518 121.223 -0.248 0.000 2.131 176 L HA -0.003 4.300 4.340 -0.061 0.000 0.206 176 L C 0.422 177.203 176.870 -0.147 0.000 1.087 176 L CA 0.315 54.998 54.840 -0.262 0.000 0.767 176 L CB 0.360 42.116 42.059 -0.505 0.000 0.917 176 L HN 0.242 nan 8.230 nan 0.000 0.441 177 c N -0.084 118.461 118.600 -0.091 0.000 2.978 177 c HA 0.271 4.805 4.570 -0.061 0.000 0.274 177 c C -1.355 172.744 174.090 0.015 0.000 1.087 177 c CA -0.895 55.428 56.329 -0.009 0.000 1.453 177 c CB 0.780 43.317 42.510 0.044 0.000 1.838 177 c HN 0.113 nan 8.230 nan 0.000 0.470 178 P HA -0.071 nan 4.420 nan 0.000 0.222 178 P C 0.844 178.133 177.300 -0.018 0.000 1.147 178 P CA 1.473 64.570 63.100 -0.005 0.000 0.790 178 P CB 0.242 31.936 31.700 -0.010 0.000 0.780 179 D N -0.945 119.453 120.400 -0.003 0.000 2.349 179 D HA 0.145 4.748 4.640 -0.061 0.000 0.224 179 D C 0.730 177.019 176.300 -0.018 0.000 1.029 179 D CA 0.343 54.332 54.000 -0.018 0.000 0.879 179 D CB 0.126 40.933 40.800 0.011 0.000 0.906 179 D HN 0.111 nan 8.370 nan 0.000 0.528 180 A N 0.008 122.838 122.820 0.016 0.000 2.340 180 A HA 0.529 4.812 4.320 -0.061 0.000 0.331 180 A C -0.502 177.100 177.584 0.029 0.000 1.140 180 A CA -0.611 51.471 52.037 0.074 0.000 0.801 180 A CB 0.790 19.891 19.000 0.169 0.000 1.234 180 A HN -0.081 nan 8.150 nan 0.000 0.469 181 F N 1.428 121.399 119.950 0.035 0.000 2.572 181 F HA 0.152 4.642 4.527 -0.062 0.000 0.370 181 F C 1.794 177.596 175.800 0.005 0.000 1.103 181 F CA 1.438 59.431 58.000 -0.012 0.000 1.286 181 F CB 1.051 40.021 39.000 -0.050 0.000 1.105 181 F HN 0.638 nan 8.300 nan 0.000 0.583 182 S N 2.136 117.956 115.700 0.201 0.000 2.505 182 S HA 0.204 4.637 4.470 -0.061 0.000 0.216 182 S C -0.524 174.258 174.600 0.304 0.000 1.018 182 S CA -0.059 58.276 58.200 0.225 0.000 0.911 182 S CB -0.159 63.230 63.200 0.315 0.000 0.818 182 S HN 0.638 nan 8.310 nan 0.000 0.497 183 Y N -2.922 117.469 120.300 0.152 0.000 2.641 183 Y HA 0.658 5.172 4.550 -0.060 0.000 0.333 183 Y C 0.510 176.492 175.900 0.138 0.000 1.174 183 Y CA -1.583 56.591 58.100 0.123 0.000 1.057 183 Y CB 0.588 39.131 38.460 0.137 0.000 1.322 183 Y HN -0.252 nan 8.280 nan 0.000 0.457 184 V N 1.300 121.251 119.914 0.062 0.000 2.278 184 V HA -0.292 3.792 4.120 -0.061 0.000 0.251 184 V C 1.644 177.643 176.094 -0.157 0.000 1.062 184 V CA 2.547 64.819 62.300 -0.046 0.000 1.038 184 V CB -0.561 31.294 31.823 0.053 0.000 0.646 184 V HN 0.766 nan 8.190 nan 0.000 0.447 185 L N -0.048 121.016 121.223 -0.265 0.000 2.627 185 L HA 0.241 4.544 4.340 -0.061 0.000 0.232 185 L C 0.625 177.161 176.870 -0.555 0.000 1.150 185 L CA 0.137 54.834 54.840 -0.238 0.000 0.917 185 L CB -1.037 41.123 42.059 0.167 0.000 1.104 185 L HN 0.298 nan 8.230 nan 0.000 0.445 186 D N 1.102 120.899 120.400 -1.004 0.000 2.419 186 D HA -0.031 4.572 4.640 -0.061 0.000 0.236 186 D C 0.436 176.616 176.300 -0.200 0.000 1.165 186 D CA -0.083 53.512 54.000 -0.674 0.000 0.882 186 D CB 0.785 41.329 40.800 -0.427 0.000 1.201 186 D HN -0.062 nan 8.370 nan 0.000 0.443 187 K N 2.974 123.297 120.400 -0.130 0.000 2.412 187 K HA 0.271 4.555 4.320 -0.061 0.000 0.281 187 K C -2.674 173.805 176.600 -0.201 0.000 1.027 187 K CA -1.644 54.590 56.287 -0.089 0.000 0.989 187 K CB -0.439 32.035 32.500 -0.044 0.000 0.935 187 K HN 0.111 nan 8.250 nan 0.000 0.475 188 P HA -0.021 nan 4.420 nan 0.000 0.261 188 P C -0.022 177.060 177.300 -0.364 0.000 1.173 188 P CA 0.207 63.173 63.100 -0.223 0.000 0.760 188 P CB 0.405 32.151 31.700 0.077 0.000 0.783 189 T N 0.908 115.048 114.554 -0.690 0.000 3.084 189 T HA 0.100 4.413 4.350 -0.061 0.000 0.270 189 T C 0.215 174.821 174.700 -0.157 0.000 1.008 189 T CA 0.088 61.936 62.100 -0.420 0.000 0.900 189 T CB -0.234 68.235 68.868 -0.665 0.000 1.084 189 T HN 0.308 nan 8.240 nan 0.000 0.538 190 T N 1.871 116.423 114.554 -0.003 0.000 2.940 190 T HA 0.313 4.626 4.350 -0.061 0.000 0.309 190 T C -0.079 174.685 174.700 0.106 0.000 1.056 190 T CA -0.057 62.148 62.100 0.175 0.000 1.137 190 T CB 1.115 70.158 68.868 0.292 0.000 0.976 190 T HN -0.015 nan 8.240 nan 0.000 0.547 191 V N 3.186 123.150 119.914 0.084 0.000 2.513 191 V HA 0.358 4.441 4.120 -0.061 0.000 0.299 191 V C 0.446 176.536 176.094 -0.006 0.000 1.035 191 V CA -0.758 61.551 62.300 0.016 0.000 0.889 191 V CB 2.088 33.887 31.823 -0.040 0.000 0.988 191 V HN 0.969 nan 8.190 nan 0.000 0.440 192 T N 3.979 118.495 114.554 -0.063 0.000 2.744 192 T HA 0.411 4.724 4.350 -0.061 0.000 0.291 192 T C -0.263 174.332 174.700 -0.174 0.000 0.957 192 T CA -0.145 61.822 62.100 -0.222 0.000 1.002 192 T CB 0.499 69.245 68.868 -0.202 0.000 0.919 192 T HN 0.728 nan 8.240 nan 0.000 0.468 193 c N 5.057 123.546 118.600 -0.187 0.000 2.595 193 c HA 0.638 5.171 4.570 -0.061 0.000 0.338 193 c C -2.218 171.803 174.090 -0.115 0.000 1.219 193 c CA -1.844 54.422 56.329 -0.104 0.000 1.811 193 c CB 1.470 43.976 42.510 -0.007 0.000 2.313 193 c HN 0.589 nan 8.230 nan 0.000 0.499 194 P HA 0.198 nan 4.420 nan 0.000 0.269 194 P C -0.000 177.267 177.300 -0.055 0.000 1.209 194 P CA 0.480 63.534 63.100 -0.076 0.000 0.776 194 P CB 0.260 31.914 31.700 -0.076 0.000 0.876 195 G N 1.012 109.794 108.800 -0.031 0.000 2.484 195 G HA2 0.193 4.116 3.960 -0.061 0.000 0.235 195 G HA3 0.193 4.116 3.960 -0.061 0.000 0.235 195 G C 0.110 175.005 174.900 -0.009 0.000 1.282 195 G CA -0.005 45.097 45.100 0.004 0.000 0.857 195 G HN 0.553 nan 8.290 nan 0.000 0.571 196 S N -0.364 115.347 115.700 0.018 0.000 3.672 196 S HA -0.185 4.248 4.470 -0.061 0.000 0.319 196 S C 0.979 175.522 174.600 -0.095 0.000 1.151 196 S CA 0.735 58.928 58.200 -0.012 0.000 0.911 196 S CB -1.673 61.515 63.200 -0.020 0.000 0.939 196 S HN 0.904 nan 8.310 nan 0.000 0.524 197 S N 1.828 117.435 115.700 -0.155 0.000 2.624 197 S HA 0.489 4.922 4.470 -0.061 0.000 0.263 197 S C 0.543 174.774 174.600 -0.614 0.000 1.287 197 S CA -0.660 57.297 58.200 -0.406 0.000 0.990 197 S CB 0.442 63.319 63.200 -0.539 0.000 0.950 197 S HN 0.491 nan 8.310 nan 0.000 0.561 198 N N -0.272 117.963 118.700 -0.774 0.000 2.362 198 N HA 0.585 5.288 4.740 -0.061 0.000 0.299 198 N C -1.519 173.351 175.510 -1.067 0.000 1.170 198 N CA -0.309 52.311 53.050 -0.717 0.000 0.825 198 N CB 1.128 39.387 38.487 -0.381 0.000 1.299 198 N HN 0.481 nan 8.380 nan 0.000 0.502 199 Y N -0.468 119.485 120.300 -0.578 0.000 2.638 199 Y HA 0.510 5.032 4.550 -0.047 0.000 0.339 199 Y C 0.018 175.758 175.900 -0.267 0.000 1.084 199 Y CA -0.969 56.870 58.100 -0.435 0.000 1.068 199 Y CB 1.849 39.929 38.460 -0.633 0.000 1.294 199 Y HN 0.278 nan 8.280 nan 0.000 0.480 200 R N 0.919 121.479 120.500 0.100 0.000 2.532 200 R HA 0.786 5.089 4.340 -0.061 0.000 0.297 200 R C -2.435 173.935 176.300 0.117 0.000 0.984 200 R CA -0.589 55.544 56.100 0.055 0.000 0.884 200 R CB 1.573 31.876 30.300 0.005 0.000 1.182 200 R HN 0.553 nan 8.270 nan 0.000 0.442 201 V N 3.789 123.695 119.914 -0.012 0.000 2.384 201 V HA 0.408 4.492 4.120 -0.061 0.000 0.287 201 V C -0.439 175.456 176.094 -0.332 0.000 1.020 201 V CA -0.449 61.759 62.300 -0.153 0.000 0.850 201 V CB 1.893 33.522 31.823 -0.323 0.000 0.987 201 V HN 0.822 nan 8.190 nan 0.000 0.436 202 T N 5.774 120.176 114.554 -0.253 0.000 2.792 202 T HA 0.627 4.940 4.350 -0.061 0.000 0.280 202 T C -0.619 173.948 174.700 -0.221 0.000 0.990 202 T CA -0.187 61.764 62.100 -0.248 0.000 0.960 202 T CB 0.734 69.566 68.868 -0.060 0.000 0.939 202 T HN 0.247 nan 8.240 nan 0.000 0.439 203 F N 1.053 121.023 119.950 0.033 0.000 2.394 203 F HA 0.376 4.871 4.527 -0.053 0.000 0.340 203 F C 1.118 176.920 175.800 0.003 0.000 1.105 203 F CA -1.306 56.708 58.000 0.024 0.000 1.124 203 F CB 0.212 39.214 39.000 0.003 0.000 1.145 203 F HN 0.687 nan 8.300 nan 0.000 0.505 204 c N 3.059 121.793 118.600 0.224 0.000 4.354 204 c HA -0.118 4.415 4.570 -0.061 0.000 0.307 204 c C -2.055 172.093 174.090 0.097 0.000 1.318 204 c CA -1.564 54.845 56.329 0.134 0.000 2.060 204 c CB -2.927 39.609 42.510 0.043 0.000 1.283 204 c HN 0.505 nan 8.230 nan 0.000 0.723 205 P HA 0.220 nan 4.420 nan 0.000 0.269 205 P C 0.897 178.237 177.300 0.066 0.000 1.215 205 P CA 1.166 64.310 63.100 0.074 0.000 0.780 205 P CB 0.662 32.411 31.700 0.082 0.000 0.898 206 T N -1.578 113.005 114.554 0.047 0.000 2.971 206 T HA 0.591 4.904 4.350 -0.061 0.000 0.252 206 T C 0.510 175.233 174.700 0.037 0.000 1.022 206 T CA 0.441 62.566 62.100 0.042 0.000 0.980 206 T CB 0.146 69.033 68.868 0.031 0.000 1.044 206 T HN 0.780 nan 8.240 nan 0.000 0.501 207 A N 0.000 122.841 122.820 0.035 0.000 2.254 207 A HA 0.000 4.283 4.320 -0.061 0.000 0.244 207 A CA 0.000 52.055 52.037 0.030 0.000 0.836 207 A CB 0.000 19.013 19.000 0.022 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486