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 2hg5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 1.533 122.092 120.570 -0.018 0.000 2.906 2 I HA -0.042 4.128 4.170 0.000 0.000 0.301 2 I C 0.049 176.147 176.117 -0.032 0.000 1.221 2 I CA 0.355 61.641 61.300 -0.022 0.000 1.435 2 I CB 0.089 38.068 38.000 -0.035 0.000 1.345 2 I HN 0.337 nan 8.210 nan 0.000 0.558 3 L N 8.520 129.735 121.223 -0.013 0.000 2.265 3 L HA 0.460 4.800 4.340 0.000 0.000 0.289 3 L C -0.964 175.904 176.870 -0.003 0.000 1.033 3 L CA -0.327 54.509 54.840 -0.006 0.000 0.814 3 L CB 0.697 42.761 42.059 0.008 0.000 1.203 3 L HN 0.284 nan 8.230 nan 0.000 0.423 4 L N 5.010 126.225 121.223 -0.014 0.000 2.264 4 L HA 0.523 4.863 4.340 0.000 0.000 0.289 4 L C 0.272 177.155 176.870 0.021 0.000 1.044 4 L CA 0.126 54.957 54.840 -0.015 0.000 0.807 4 L CB 1.110 43.126 42.059 -0.071 0.000 1.192 4 L HN 0.598 nan 8.230 nan 0.000 0.425 5 T N 3.907 118.487 114.554 0.043 0.000 2.779 5 T HA 0.481 4.831 4.350 0.000 0.000 0.280 5 T C -0.214 174.538 174.700 0.086 0.000 0.987 5 T CA -0.488 61.649 62.100 0.061 0.000 0.966 5 T CB 1.083 69.986 68.868 0.059 0.000 0.933 5 T HN 0.425 nan 8.240 nan 0.000 0.442 6 Q N 2.082 121.939 119.800 0.094 0.000 2.348 6 Q HA 0.626 4.966 4.340 0.000 0.000 0.265 6 Q C -0.965 175.110 176.000 0.125 0.000 0.998 6 Q CA -0.601 55.282 55.803 0.134 0.000 0.831 6 Q CB 1.705 30.523 28.738 0.132 0.000 1.251 6 Q HN 0.541 nan 8.270 nan 0.000 0.456 7 S N 2.992 118.776 115.700 0.140 0.000 2.548 7 S HA 0.583 5.053 4.470 0.000 0.000 0.276 7 S C -2.383 172.289 174.600 0.120 0.000 1.129 7 S CA -0.980 57.287 58.200 0.113 0.000 0.931 7 S CB 1.701 64.951 63.200 0.083 0.000 1.068 7 S HN 0.491 nan 8.310 nan 0.000 0.480 8 P HA 0.403 nan 4.420 nan 0.000 0.277 8 P C 0.342 177.708 177.300 0.111 0.000 1.271 8 P CA -0.500 62.655 63.100 0.091 0.000 0.795 8 P CB 0.678 32.421 31.700 0.071 0.000 1.101 9 A N 0.287 123.160 122.820 0.087 0.000 2.016 9 A HA 0.140 4.460 4.320 0.000 0.000 0.217 9 A C 1.268 178.909 177.584 0.094 0.000 1.162 9 A CA 0.855 52.941 52.037 0.081 0.000 0.662 9 A CB -0.518 18.518 19.000 0.060 0.000 0.812 9 A HN 0.505 nan 8.150 nan 0.000 0.450 10 I N -0.019 120.610 120.570 0.097 0.000 2.498 10 I HA 0.396 4.566 4.170 0.000 0.000 0.290 10 I C -1.501 174.683 176.117 0.111 0.000 1.032 10 I CA -0.758 60.608 61.300 0.109 0.000 1.073 10 I CB 2.216 40.267 38.000 0.086 0.000 1.251 10 I HN 0.010 nan 8.210 nan 0.000 0.426 11 L N 5.263 126.568 121.223 0.138 0.000 2.349 11 L HA 0.506 4.846 4.340 0.000 0.000 0.278 11 L C -0.519 176.395 176.870 0.074 0.000 0.996 11 L CA -0.033 54.860 54.840 0.089 0.000 0.825 11 L CB 1.765 43.873 42.059 0.082 0.000 1.243 11 L HN 0.478 nan 8.230 nan 0.000 0.412 12 S N 3.476 119.203 115.700 0.045 0.000 2.437 12 S HA 0.816 5.286 4.470 0.000 0.000 0.305 12 S C -0.723 173.885 174.600 0.013 0.000 1.109 12 S CA -0.555 57.676 58.200 0.052 0.000 1.099 12 S CB 1.841 65.082 63.200 0.067 0.000 1.004 12 S HN 0.490 nan 8.310 nan 0.000 0.475 13 V N 2.489 122.407 119.914 0.007 0.000 3.114 13 V HA 0.658 4.778 4.120 0.000 0.000 0.308 13 V C -0.571 175.513 176.094 -0.018 0.000 1.168 13 V CA -0.561 61.723 62.300 -0.027 0.000 1.015 13 V CB 2.481 34.259 31.823 -0.076 0.000 1.050 13 V HN 0.803 nan 8.190 nan 0.000 0.433 14 S N 5.106 120.789 115.700 -0.029 0.000 2.565 14 S HA 0.503 4.973 4.470 0.000 0.000 0.274 14 S C -2.637 171.935 174.600 -0.046 0.000 1.309 14 S CA -0.716 57.467 58.200 -0.029 0.000 1.043 14 S CB 1.228 64.414 63.200 -0.023 0.000 0.939 14 S HN 0.759 nan 8.310 nan 0.000 0.504 15 P HA 0.046 nan 4.420 nan 0.000 0.263 15 P C 1.027 178.293 177.300 -0.057 0.000 1.168 15 P CA 1.275 64.341 63.100 -0.057 0.000 0.759 15 P CB 0.116 31.780 31.700 -0.059 0.000 0.782 16 G N 1.241 110.002 108.800 -0.066 0.000 2.284 16 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 16 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 16 G C 0.468 175.321 174.900 -0.079 0.000 0.997 16 G CA 0.346 45.404 45.100 -0.069 0.000 0.621 16 G HN 0.622 nan 8.290 nan 0.000 0.534 17 E N 0.184 120.336 120.200 -0.080 0.000 2.435 17 E HA 0.426 4.776 4.350 0.000 0.000 0.254 17 E C 0.516 177.045 176.600 -0.119 0.000 1.289 17 E CA -0.638 55.709 56.400 -0.088 0.000 0.983 17 E CB 0.307 29.958 29.700 -0.081 0.000 1.010 17 E HN 0.347 nan 8.360 nan 0.000 0.509 18 R N 1.417 121.841 120.500 -0.127 0.000 2.310 18 R HA 0.333 4.673 4.340 0.000 0.000 0.324 18 R C -1.271 174.908 176.300 -0.201 0.000 0.955 18 R CA -0.477 55.526 56.100 -0.162 0.000 0.830 18 R CB 1.335 31.554 30.300 -0.135 0.000 1.154 18 R HN 0.292 nan 8.270 nan 0.000 0.458 19 V N 3.148 122.893 119.914 -0.282 0.000 2.732 19 V HA 0.630 4.750 4.120 0.000 0.000 0.310 19 V C -1.006 174.777 176.094 -0.519 0.000 1.053 19 V CA -0.217 61.842 62.300 -0.402 0.000 0.957 19 V CB 2.224 33.751 31.823 -0.494 0.000 1.018 19 V HN 0.864 nan 8.190 nan 0.000 0.452 20 S N 5.400 120.764 115.700 -0.558 0.000 2.672 20 S HA 0.665 5.135 4.470 0.000 0.000 0.291 20 S C -1.102 173.208 174.600 -0.483 0.000 1.145 20 S CA -0.284 57.627 58.200 -0.482 0.000 1.013 20 S CB 1.113 64.172 63.200 -0.236 0.000 1.017 20 S HN 0.563 nan 8.310 nan 0.000 0.487 21 F N 1.863 121.707 119.950 -0.176 0.000 2.432 21 F HA 0.696 5.223 4.527 0.000 0.000 0.329 21 F C 0.979 176.802 175.800 0.038 0.000 1.076 21 F CA -0.701 57.252 58.000 -0.079 0.000 1.018 21 F CB 1.406 40.327 39.000 -0.133 0.000 1.201 21 F HN 0.494 nan 8.300 nan 0.000 0.489 22 S N 1.075 117.004 115.700 0.382 0.000 2.526 22 S HA 0.692 5.162 4.470 0.000 0.000 0.293 22 S C -1.325 173.541 174.600 0.444 0.000 1.092 22 S CA -0.739 57.687 58.200 0.376 0.000 0.980 22 S CB 1.565 64.889 63.200 0.207 0.000 1.048 22 S HN 0.904 nan 8.310 nan 0.000 0.483 23 c N 3.630 122.501 118.600 0.451 0.000 2.498 23 c HA 0.776 5.346 4.570 0.000 0.000 0.316 23 c C -0.785 173.457 174.090 0.253 0.000 1.209 23 c CA -0.462 56.030 56.329 0.273 0.000 1.518 23 c CB 1.044 43.599 42.510 0.075 0.000 2.147 23 c HN 0.975 nan 8.230 nan 0.000 0.483 24 R N 3.601 124.198 120.500 0.162 0.000 2.360 24 R HA 0.621 4.961 4.340 0.000 0.000 0.318 24 R C -0.307 176.059 176.300 0.111 0.000 0.950 24 R CA -0.032 56.148 56.100 0.134 0.000 0.837 24 R CB 1.463 31.819 30.300 0.092 0.000 1.165 24 R HN 0.923 nan 8.270 nan 0.000 0.458 25 A N 1.750 124.657 122.820 0.144 0.000 2.327 25 A HA 0.218 4.538 4.320 0.000 0.000 0.283 25 A C 1.074 178.698 177.584 0.067 0.000 1.127 25 A CA -0.224 51.872 52.037 0.099 0.000 0.810 25 A CB 0.616 19.707 19.000 0.151 0.000 1.066 25 A HN 0.782 nan 8.150 nan 0.000 0.492 26 S N 0.804 116.529 115.700 0.041 0.000 2.603 26 S HA 0.134 4.604 4.470 0.000 0.000 0.229 26 S C 0.381 175.001 174.600 0.034 0.000 0.972 26 S CA 0.685 58.905 58.200 0.033 0.000 0.935 26 S CB -0.717 62.497 63.200 0.023 0.000 0.769 26 S HN 1.030 nan 8.310 nan 0.000 0.536 27 Q N -0.927 118.899 119.800 0.043 0.000 2.686 27 Q HA 0.362 4.702 4.340 0.000 0.000 0.266 27 Q C -1.114 174.922 176.000 0.060 0.000 0.965 27 Q CA -0.730 55.099 55.803 0.043 0.000 0.894 27 Q CB 0.383 29.142 28.738 0.035 0.000 1.583 27 Q HN -0.002 nan 8.270 nan 0.000 0.405 28 S N 1.526 117.260 115.700 0.057 0.000 2.596 28 S HA 0.119 4.589 4.470 0.000 0.000 0.298 28 S C 0.709 175.361 174.600 0.087 0.000 1.255 28 S CA 0.223 58.468 58.200 0.076 0.000 1.083 28 S CB -0.305 62.928 63.200 0.054 0.000 0.837 28 S HN 0.601 nan 8.310 nan 0.000 0.499 29 I N 2.632 123.282 120.570 0.135 0.000 3.947 29 I HA 0.507 4.677 4.170 0.000 0.000 0.327 29 I C 1.022 177.210 176.117 0.119 0.000 1.519 29 I CA -0.216 61.140 61.300 0.093 0.000 1.122 29 I CB -0.485 37.523 38.000 0.014 0.000 1.146 29 I HN 0.845 nan 8.210 nan 0.000 0.442 30 G N 3.028 111.932 108.800 0.173 0.000 2.557 30 G HA2 -0.363 3.597 3.960 0.000 0.000 0.292 30 G HA3 -0.363 3.597 3.960 0.000 0.000 0.292 30 G C 0.573 175.650 174.900 0.295 0.000 1.162 30 G CA 0.819 46.023 45.100 0.173 0.000 0.964 30 G HN 0.757 nan 8.290 nan 0.000 0.541 31 T N -2.942 111.742 114.554 0.218 0.000 3.393 31 T HA 0.450 4.800 4.350 0.000 0.000 0.298 31 T C -0.013 174.689 174.700 0.004 0.000 1.004 31 T CA 0.793 63.044 62.100 0.251 0.000 0.956 31 T CB 0.703 69.724 68.868 0.255 0.000 1.182 31 T HN 0.320 nan 8.240 nan 0.000 0.497 32 D N 1.729 122.051 120.400 -0.129 0.000 2.856 32 D HA 0.310 4.950 4.640 0.000 0.000 0.242 32 D C -0.291 175.497 176.300 -0.852 0.000 1.226 32 D CA -0.051 53.738 54.000 -0.352 0.000 0.855 32 D CB 0.072 40.777 40.800 -0.159 0.000 1.065 32 D HN 0.429 nan 8.370 nan 0.000 0.462 33 I N 0.547 120.502 120.570 -1.025 0.000 2.603 33 I HA 0.218 4.388 4.170 0.000 0.000 0.300 33 I C -0.629 174.813 176.117 -1.124 0.000 1.017 33 I CA -0.599 60.005 61.300 -1.160 0.000 1.098 33 I CB 1.425 38.602 38.000 -1.372 0.000 1.279 33 I HN 0.011 nan 8.210 nan 0.000 0.437 34 H N 4.054 122.803 119.070 -0.534 0.000 2.851 34 H HA 0.337 4.893 4.556 0.000 0.000 0.372 34 H C -1.749 173.331 175.328 -0.413 0.000 1.158 34 H CA -0.607 55.204 56.048 -0.395 0.000 1.159 34 H CB 1.130 30.647 29.762 -0.409 0.000 1.757 34 H HN 0.530 nan 8.280 nan 0.000 0.546 35 W N 1.260 122.427 121.300 -0.223 0.000 2.666 35 W HA 0.480 5.140 4.660 0.000 0.000 0.334 35 W C -0.867 175.396 176.519 -0.426 0.000 1.051 35 W CA -0.494 56.756 57.345 -0.158 0.000 1.224 35 W CB 1.101 30.539 29.460 -0.037 0.000 1.405 35 W HN 0.392 nan 8.180 nan 0.000 0.513 36 Y N 0.969 121.461 120.300 0.321 0.000 2.524 36 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 36 Y C -0.044 175.911 175.900 0.092 0.000 1.012 36 Y CA -1.350 56.852 58.100 0.169 0.000 1.068 36 Y CB 2.119 40.665 38.460 0.143 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.276 122.120 119.800 0.073 0.000 2.353 37 Q HA 0.424 4.764 4.340 0.000 0.000 0.268 37 Q C -1.638 174.293 176.000 -0.114 0.000 1.045 37 Q CA -0.910 54.756 55.803 -0.228 0.000 0.811 37 Q CB 2.102 30.642 28.738 -0.330 0.000 1.305 37 Q HN 0.808 nan 8.270 nan 0.000 0.447 38 Q N 3.947 123.648 119.800 -0.165 0.000 2.337 38 Q HA 0.354 4.694 4.340 0.000 0.000 0.260 38 Q C -1.166 174.772 176.000 -0.103 0.000 0.982 38 Q CA -0.468 55.291 55.803 -0.074 0.000 0.734 38 Q CB 1.323 30.073 28.738 0.019 0.000 1.272 38 Q HN 0.629 nan 8.270 nan 0.000 0.461 39 R N 0.913 121.361 120.500 -0.085 0.000 2.580 39 R HA 0.361 4.701 4.340 0.000 0.000 0.267 39 R C -0.168 176.109 176.300 -0.039 0.000 1.125 39 R CA -0.471 55.591 56.100 -0.063 0.000 1.188 39 R CB 0.570 30.842 30.300 -0.047 0.000 1.155 39 R HN 0.516 nan 8.270 nan 0.000 0.586 40 T N 2.627 117.165 114.554 -0.027 0.000 2.902 40 T HA -0.016 4.334 4.350 0.000 0.000 0.301 40 T C 0.746 175.433 174.700 -0.022 0.000 1.012 40 T CA 0.141 62.231 62.100 -0.017 0.000 1.151 40 T CB -0.010 68.851 68.868 -0.011 0.000 0.946 40 T HN 0.610 nan 8.240 nan 0.000 0.542 41 N N 0.136 118.825 118.700 -0.020 0.000 2.863 41 N HA -0.145 4.595 4.740 0.000 0.000 0.245 41 N C 0.487 175.978 175.510 -0.031 0.000 1.001 41 N CA 1.329 54.364 53.050 -0.024 0.000 0.901 41 N CB -1.061 37.412 38.487 -0.022 0.000 1.124 41 N HN 0.816 nan 8.380 nan 0.000 0.582 42 G N -0.464 108.315 108.800 -0.035 0.000 2.601 42 G HA2 0.664 4.624 3.960 0.000 0.000 0.317 42 G HA3 0.664 4.624 3.960 0.000 0.000 0.317 42 G C -0.096 174.773 174.900 -0.051 0.000 1.246 42 G CA 0.330 45.406 45.100 -0.040 0.000 1.012 42 G HN 0.239 nan 8.290 nan 0.000 0.494 43 S N -0.408 115.261 115.700 -0.051 0.000 2.681 43 S HA 0.725 5.195 4.470 0.000 0.000 0.299 43 S C -2.853 171.712 174.600 -0.059 0.000 1.113 43 S CA -1.259 56.900 58.200 -0.068 0.000 1.013 43 S CB 1.776 64.939 63.200 -0.061 0.000 1.076 43 S HN 0.347 nan 8.310 nan 0.000 0.534 44 P HA 0.262 nan 4.420 nan 0.000 0.267 44 P C -0.782 176.557 177.300 0.065 0.000 1.200 44 P CA -0.189 62.898 63.100 -0.021 0.000 0.772 44 P CB 0.322 31.938 31.700 -0.139 0.000 0.855 45 R N 2.551 123.123 120.500 0.119 0.000 2.483 45 R HA 0.374 4.714 4.340 0.000 0.000 0.303 45 R C -0.984 175.357 176.300 0.068 0.000 0.987 45 R CA -1.062 55.084 56.100 0.077 0.000 0.881 45 R CB 0.595 30.887 30.300 -0.014 0.000 1.177 45 R HN 0.340 nan 8.270 nan 0.000 0.451 46 L N 5.494 126.735 121.223 0.031 0.000 2.559 46 L HA 0.042 4.382 4.340 0.000 0.000 0.274 46 L C -0.185 176.565 176.870 -0.199 0.000 1.205 46 L CA 0.867 55.559 54.840 -0.248 0.000 0.907 46 L CB 0.542 42.494 42.059 -0.178 0.000 1.153 46 L HN 0.857 nan 8.230 nan 0.000 0.490 47 L N 4.850 125.936 121.223 -0.228 0.000 2.526 47 L HA 0.329 4.669 4.340 0.000 0.000 0.210 47 L C -0.237 176.575 176.870 -0.097 0.000 1.048 47 L CA 0.000 54.724 54.840 -0.193 0.000 0.852 47 L CB 0.339 42.243 42.059 -0.258 0.000 1.128 47 L HN 0.477 nan 8.230 nan 0.000 0.482 48 I N 0.278 120.829 120.570 -0.032 0.000 2.656 48 I HA 0.215 4.385 4.170 0.000 0.000 0.292 48 I C -0.591 175.575 176.117 0.081 0.000 1.144 48 I CA -0.520 60.819 61.300 0.065 0.000 1.038 48 I CB 2.119 40.202 38.000 0.138 0.000 1.244 48 I HN 0.008 nan 8.210 nan 0.000 0.420 49 K N 4.646 125.110 120.400 0.107 0.000 2.259 49 K HA 0.586 4.906 4.320 0.000 0.000 0.249 49 K C -1.050 175.712 176.600 0.269 0.000 0.942 49 K CA -0.633 55.749 56.287 0.159 0.000 0.816 49 K CB 1.289 33.816 32.500 0.045 0.000 1.155 49 K HN 0.406 nan 8.250 nan 0.000 0.428 50 Y N 1.001 121.480 120.300 0.298 0.000 3.168 50 Y HA -0.340 4.210 4.550 0.000 0.000 0.207 50 Y C 1.072 177.004 175.900 0.053 0.000 1.280 50 Y CA 1.097 59.233 58.100 0.060 0.000 1.235 50 Y CB -2.362 36.158 38.460 0.100 0.000 1.370 50 Y HN 1.073 nan 8.280 nan 0.000 0.537 51 A N -2.458 120.420 122.820 0.097 0.000 3.976 51 A HA -0.407 3.913 4.320 0.000 0.000 0.246 51 A C 1.863 179.604 177.584 0.261 0.000 0.591 51 A CA 2.708 54.888 52.037 0.238 0.000 1.143 51 A CB -1.904 17.286 19.000 0.318 0.000 1.238 51 A HN 0.879 nan 8.150 nan 0.000 0.666 52 S N -1.267 114.562 115.700 0.215 0.000 2.727 52 S HA 0.184 4.654 4.470 0.000 0.000 0.249 52 S C 0.299 174.981 174.600 0.137 0.000 1.079 52 S CA 0.150 58.446 58.200 0.161 0.000 0.912 52 S CB 0.277 63.557 63.200 0.135 0.000 0.861 52 S HN 0.701 nan 8.310 nan 0.000 0.484 53 E N 3.344 123.640 120.200 0.160 0.000 2.465 53 E HA 0.128 4.479 4.350 0.000 0.000 0.260 53 E C -0.136 176.530 176.600 0.110 0.000 0.980 53 E CA -0.042 56.438 56.400 0.133 0.000 0.927 53 E CB 0.433 30.235 29.700 0.169 0.000 0.934 53 E HN 0.397 nan 8.360 nan 0.000 0.459 54 S N 3.490 119.239 115.700 0.082 0.000 2.562 54 S HA 0.365 4.835 4.470 0.000 0.000 0.275 54 S C 0.210 174.840 174.600 0.052 0.000 1.281 54 S CA -0.976 57.265 58.200 0.067 0.000 1.045 54 S CB 0.901 64.139 63.200 0.064 0.000 0.962 54 S HN 0.281 nan 8.310 nan 0.000 0.503 55 I N 1.889 122.478 120.570 0.033 0.000 2.577 55 I HA 0.335 4.505 4.170 0.000 0.000 0.300 55 I C 0.933 177.062 176.117 0.020 0.000 0.990 55 I CA -0.530 60.780 61.300 0.017 0.000 1.283 55 I CB 1.437 39.428 38.000 -0.014 0.000 1.411 55 I HN 0.761 nan 8.210 nan 0.000 0.515 56 S N 2.399 118.109 115.700 0.018 0.000 2.505 56 S HA 0.464 4.934 4.470 0.000 0.000 0.276 56 S C 0.798 175.408 174.600 0.016 0.000 1.274 56 S CA 0.578 58.789 58.200 0.020 0.000 1.053 56 S CB 0.142 63.352 63.200 0.018 0.000 0.919 56 S HN 1.049 nan 8.310 nan 0.000 0.490 57 G N 3.980 112.794 108.800 0.023 0.000 2.163 57 G HA2 -0.150 3.810 3.960 0.000 0.000 0.213 57 G HA3 -0.150 3.810 3.960 0.000 0.000 0.213 57 G C -0.171 174.748 174.900 0.031 0.000 0.991 57 G CA -0.287 44.827 45.100 0.023 0.000 0.653 57 G HN 0.602 nan 8.290 nan 0.000 0.518 58 I N 1.336 121.931 120.570 0.042 0.000 2.378 58 I HA 0.365 4.535 4.170 0.000 0.000 0.291 58 I C -1.820 174.384 176.117 0.145 0.000 0.992 58 I CA -2.873 58.470 61.300 0.071 0.000 1.154 58 I CB 0.867 38.877 38.000 0.018 0.000 1.315 58 I HN -0.163 nan 8.210 nan 0.000 0.448 59 P HA -0.028 nan 4.420 nan 0.000 0.264 59 P C 0.909 178.312 177.300 0.171 0.000 1.173 59 P CA 0.273 63.483 63.100 0.185 0.000 0.761 59 P CB 0.433 32.260 31.700 0.212 0.000 0.794 60 S N 2.454 118.204 115.700 0.083 0.000 2.584 60 S HA -0.154 4.316 4.470 0.000 0.000 0.240 60 S C 1.689 176.301 174.600 0.020 0.000 0.975 60 S CA 0.403 58.637 58.200 0.056 0.000 0.949 60 S CB -0.482 62.734 63.200 0.027 0.000 0.761 60 S HN 0.464 nan 8.310 nan 0.000 0.536 61 R N 0.132 120.619 120.500 -0.022 0.000 2.115 61 R HA 0.085 4.425 4.340 0.000 0.000 0.230 61 R C -0.461 175.690 176.300 -0.249 0.000 1.111 61 R CA 0.599 56.594 56.100 -0.174 0.000 0.976 61 R CB -0.108 30.017 30.300 -0.292 0.000 0.870 61 R HN 0.422 nan 8.270 nan 0.000 0.445 62 F N 0.851 120.791 119.950 -0.016 0.000 2.427 62 F HA 0.166 4.693 4.527 0.000 0.000 0.352 62 F C 0.510 176.287 175.800 -0.038 0.000 1.100 62 F CA 0.138 58.121 58.000 -0.029 0.000 1.191 62 F CB 1.540 40.540 39.000 -0.000 0.000 1.128 62 F HN -0.013 nan 8.300 nan 0.000 0.533 63 S N 1.909 117.676 115.700 0.112 0.000 2.579 63 S HA 0.930 5.400 4.470 0.000 0.000 0.272 63 S C -0.798 173.800 174.600 -0.004 0.000 1.141 63 S CA -0.563 57.666 58.200 0.048 0.000 0.843 63 S CB 1.837 65.044 63.200 0.010 0.000 1.122 63 S HN 0.971 nan 8.310 nan 0.000 0.468 64 G N 0.255 109.069 108.800 0.023 0.000 2.612 64 G HA2 0.766 4.726 3.960 0.000 0.000 0.298 64 G HA3 0.766 4.726 3.960 0.000 0.000 0.298 64 G C -0.832 174.131 174.900 0.104 0.000 1.336 64 G CA -0.272 44.846 45.100 0.029 0.000 0.953 64 G HN 1.751 nan 8.290 nan 0.000 0.482 65 S N -0.857 114.933 115.700 0.150 0.000 2.625 65 S HA 0.963 5.433 4.470 0.000 0.000 0.271 65 S C -0.154 174.566 174.600 0.200 0.000 1.161 65 S CA 0.248 58.537 58.200 0.148 0.000 0.820 65 S CB 1.711 64.950 63.200 0.065 0.000 1.137 65 S HN 2.717 nan 8.310 nan 0.000 0.470 66 G N 0.072 108.933 108.800 0.101 0.000 2.357 66 G HA2 0.490 4.450 3.960 0.000 0.000 0.643 66 G HA3 0.490 4.450 3.960 0.000 0.000 0.643 66 G C -0.717 174.082 174.900 -0.167 0.000 1.358 66 G CA 0.125 45.148 45.100 -0.128 0.000 0.986 66 G HN 2.484 nan 8.290 nan 0.000 0.620 67 S N -1.139 114.219 115.700 -0.570 0.000 2.608 67 S HA 0.893 5.363 4.470 0.000 0.000 0.285 67 S C 0.759 175.152 174.600 -0.345 0.000 1.108 67 S CA 0.756 58.815 58.200 -0.235 0.000 0.858 67 S CB 1.249 64.440 63.200 -0.016 0.000 1.077 67 S HN 3.160 nan 8.310 nan 0.000 0.450 68 G N 2.019 110.791 108.800 -0.046 0.000 3.675 68 G HA2 -0.232 3.728 3.960 0.000 0.000 0.275 68 G HA3 -0.232 3.728 3.960 0.000 0.000 0.275 68 G C 0.793 175.723 174.900 0.049 0.000 1.648 68 G CA 1.051 46.145 45.100 -0.011 0.000 1.093 68 G HN 2.287 nan 8.290 nan 0.000 0.617 69 T N -2.493 112.002 114.554 -0.098 0.000 2.986 69 T HA 0.398 4.748 4.350 0.000 0.000 0.264 69 T C -0.026 174.637 174.700 -0.062 0.000 0.964 69 T CA 0.990 63.111 62.100 0.034 0.000 0.895 69 T CB 0.848 69.735 68.868 0.031 0.000 1.163 69 T HN 0.454 nan 8.240 nan 0.000 0.517 70 D N 1.053 121.220 120.400 -0.388 0.000 2.344 70 D HA 0.540 5.180 4.640 0.000 0.000 0.239 70 D C -1.436 174.492 176.300 -0.619 0.000 1.064 70 D CA -0.228 53.593 54.000 -0.298 0.000 0.829 70 D CB 1.477 42.181 40.800 -0.160 0.000 1.129 70 D HN 0.222 nan 8.370 nan 0.000 0.506 71 F N 0.247 120.279 119.950 0.137 0.000 2.563 71 F HA 0.418 4.945 4.527 0.000 0.000 0.316 71 F C 0.502 176.499 175.800 0.329 0.000 1.076 71 F CA -0.583 57.553 58.000 0.227 0.000 0.921 71 F CB 2.374 41.529 39.000 0.259 0.000 1.209 71 F HN -0.086 nan 8.300 nan 0.000 0.462 72 T N 3.075 117.891 114.554 0.437 0.000 2.921 72 T HA 0.517 4.867 4.350 0.000 0.000 0.297 72 T C -1.665 173.013 174.700 -0.036 0.000 1.013 72 T CA -0.471 61.760 62.100 0.217 0.000 0.990 72 T CB 1.738 70.651 68.868 0.074 0.000 1.023 72 T HN 0.459 nan 8.240 nan 0.000 0.447 73 L N 2.894 123.864 121.223 -0.421 0.000 2.287 73 L HA 0.780 5.120 4.340 0.000 0.000 0.287 73 L C -0.417 176.297 176.870 -0.261 0.000 1.022 73 L CA 0.209 54.645 54.840 -0.673 0.000 0.814 73 L CB 1.275 42.413 42.059 -1.534 0.000 1.217 73 L HN 0.580 nan 8.230 nan 0.000 0.420 74 S N 5.158 120.749 115.700 -0.183 0.000 2.621 74 S HA 0.730 5.200 4.470 0.000 0.000 0.302 74 S C -0.576 173.911 174.600 -0.188 0.000 1.093 74 S CA -0.503 57.577 58.200 -0.200 0.000 1.017 74 S CB 1.491 64.593 63.200 -0.163 0.000 1.077 74 S HN 0.546 nan 8.310 nan 0.000 0.517 75 I N 2.494 122.892 120.570 -0.287 0.000 2.476 75 I HA 0.273 4.443 4.170 0.000 0.000 0.281 75 I C -0.700 175.237 176.117 -0.300 0.000 1.040 75 I CA -0.537 60.533 61.300 -0.383 0.000 1.094 75 I CB 1.578 39.314 38.000 -0.441 0.000 1.219 75 I HN 0.489 nan 8.210 nan 0.000 0.450 76 N N 4.183 122.730 118.700 -0.254 0.000 2.402 76 N HA 0.139 4.879 4.740 0.000 0.000 0.252 76 N C 0.003 175.406 175.510 -0.179 0.000 1.118 76 N CA 0.613 53.554 53.050 -0.182 0.000 0.945 76 N CB 0.448 38.853 38.487 -0.135 0.000 1.147 76 N HN 0.615 nan 8.380 nan 0.000 0.495 77 S N 2.177 117.782 115.700 -0.158 0.000 3.772 77 S HA -0.169 4.301 4.470 0.000 0.000 0.595 77 S C -0.238 174.271 174.600 -0.152 0.000 0.670 77 S CA 0.134 58.255 58.200 -0.133 0.000 1.415 77 S CB -1.341 61.796 63.200 -0.106 0.000 0.866 77 S HN 0.509 nan 8.310 nan 0.000 0.842 78 V N 4.343 124.167 119.914 -0.150 0.000 2.924 78 V HA 0.704 4.824 4.120 0.000 0.000 0.305 78 V C 0.295 176.337 176.094 -0.087 0.000 1.073 78 V CA 1.166 63.384 62.300 -0.137 0.000 1.098 78 V CB 1.282 33.034 31.823 -0.120 0.000 1.000 78 V HN 0.930 nan 8.190 nan 0.000 0.484 79 E N 2.890 123.054 120.200 -0.059 0.000 2.446 79 E HA 0.449 4.799 4.350 0.000 0.000 0.276 79 E C 0.469 177.066 176.600 -0.006 0.000 0.969 79 E CA -0.365 56.013 56.400 -0.036 0.000 0.800 79 E CB 1.444 31.122 29.700 -0.036 0.000 1.341 79 E HN 0.340 nan 8.360 nan 0.000 0.460 80 S N 0.436 116.125 115.700 -0.018 0.000 2.389 80 S HA -0.301 4.169 4.470 0.000 0.000 0.231 80 S C 1.474 176.084 174.600 0.016 0.000 1.052 80 S CA 2.210 60.400 58.200 -0.016 0.000 1.053 80 S CB -0.654 62.521 63.200 -0.042 0.000 0.886 80 S HN 0.728 nan 8.310 nan 0.000 0.456 81 E N 0.983 121.202 120.200 0.032 0.000 2.463 81 E HA -0.144 4.207 4.350 0.000 0.000 0.201 81 E C 0.472 177.144 176.600 0.121 0.000 1.045 81 E CA 1.118 57.553 56.400 0.059 0.000 0.872 81 E CB -0.192 29.546 29.700 0.064 0.000 0.797 81 E HN 0.368 nan 8.360 nan 0.000 0.538 82 D N 0.819 121.311 120.400 0.152 0.000 2.340 82 D HA 0.105 4.745 4.640 0.000 0.000 0.220 82 D C 0.360 176.837 176.300 0.294 0.000 1.039 82 D CA 0.118 54.292 54.000 0.290 0.000 0.866 82 D CB 0.187 41.140 40.800 0.256 0.000 0.913 82 D HN 0.300 nan 8.370 nan 0.000 0.523 83 I N 1.652 122.317 120.570 0.158 0.000 2.494 83 I HA 0.244 4.414 4.170 0.000 0.000 0.289 83 I C 0.618 176.789 176.117 0.091 0.000 1.106 83 I CA 0.068 61.447 61.300 0.132 0.000 1.369 83 I CB 0.201 38.227 38.000 0.044 0.000 1.410 83 I HN -0.087 nan 8.210 nan 0.000 0.523 84 A N 6.299 129.182 122.820 0.106 0.000 2.526 84 A HA 0.432 4.752 4.320 0.000 0.000 0.306 84 A C -1.385 176.131 177.584 -0.114 0.000 1.088 84 A CA -0.813 51.187 52.037 -0.060 0.000 0.600 84 A CB 0.957 19.828 19.000 -0.214 0.000 1.423 84 A HN 0.649 nan 8.150 nan 0.000 0.582 85 N N -0.286 118.256 118.700 -0.264 0.000 2.408 85 N HA 0.599 5.339 4.740 0.000 0.000 0.280 85 N C -1.932 173.246 175.510 -0.553 0.000 1.002 85 N CA -0.085 52.794 53.050 -0.285 0.000 0.907 85 N CB 1.186 39.588 38.487 -0.142 0.000 1.161 85 N HN 0.477 nan 8.380 nan 0.000 0.488 86 Y N 1.809 121.872 120.300 -0.395 0.000 2.360 86 Y HA 0.404 4.954 4.550 0.000 0.000 0.337 86 Y C -0.665 175.015 175.900 -0.368 0.000 1.039 86 Y CA -0.475 57.438 58.100 -0.311 0.000 1.109 86 Y CB 0.866 38.966 38.460 -0.601 0.000 1.201 86 Y HN 0.428 nan 8.280 nan 0.000 0.458 87 Y N 1.065 121.530 120.300 0.276 0.000 2.545 87 Y HA 0.618 5.168 4.550 0.000 0.000 0.348 87 Y C -0.175 175.813 175.900 0.147 0.000 1.002 87 Y CA -1.326 56.894 58.100 0.200 0.000 1.039 87 Y CB 1.637 40.180 38.460 0.138 0.000 1.271 87 Y HN 0.717 nan 8.280 nan 0.000 0.467 88 c N 0.881 119.471 118.600 -0.018 0.000 2.562 88 c HA 0.846 5.416 4.570 0.000 0.000 0.332 88 c C -0.858 173.142 174.090 -0.151 0.000 1.201 88 c CA -0.771 55.243 56.329 -0.525 0.000 1.803 88 c CB 1.626 43.379 42.510 -1.263 0.000 2.328 88 c HN 0.831 nan 8.230 nan 0.000 0.500 89 Q N 1.342 120.973 119.800 -0.281 0.000 2.309 89 Q HA 0.485 4.825 4.340 0.000 0.000 0.273 89 Q C -1.726 173.991 176.000 -0.471 0.000 1.040 89 Q CA 0.011 55.593 55.803 -0.369 0.000 0.834 89 Q CB 2.461 31.011 28.738 -0.314 0.000 1.345 89 Q HN 1.006 nan 8.270 nan 0.000 0.414 90 Q N 0.596 120.099 119.800 -0.494 0.000 2.306 90 Q HA 0.616 4.956 4.340 0.000 0.000 0.265 90 Q C -0.551 175.142 176.000 -0.512 0.000 1.022 90 Q CA -0.480 55.026 55.803 -0.496 0.000 0.853 90 Q CB 1.889 30.405 28.738 -0.370 0.000 1.327 90 Q HN 0.524 nan 8.270 nan 0.000 0.449 91 S N 0.407 115.806 115.700 -0.500 0.000 2.754 91 S HA 0.157 4.627 4.470 0.000 0.000 0.247 91 S C 0.501 175.034 174.600 -0.111 0.000 1.031 91 S CA -0.143 57.727 58.200 -0.550 0.000 1.014 91 S CB -0.214 62.640 63.200 -0.576 0.000 0.918 91 S HN 0.685 nan 8.310 nan 0.000 0.519 92 N N 2.143 120.790 118.700 -0.089 0.000 2.135 92 N HA 0.045 4.785 4.740 0.000 0.000 0.186 92 N C 0.383 175.954 175.510 0.101 0.000 1.027 92 N CA 1.066 54.125 53.050 0.014 0.000 0.849 92 N CB 0.182 38.663 38.487 -0.011 0.000 1.002 92 N HN 0.411 nan 8.380 nan 0.000 0.425 93 R N -1.669 118.900 120.500 0.116 0.000 2.795 93 R HA 0.237 4.577 4.340 0.000 0.000 0.275 93 R C -1.596 174.838 176.300 0.225 0.000 0.981 93 R CA -0.878 55.323 56.100 0.167 0.000 0.917 93 R CB 1.196 31.563 30.300 0.111 0.000 1.202 93 R HN 0.126 nan 8.270 nan 0.000 0.469 94 W N 4.965 126.306 121.300 0.068 0.000 2.261 94 W HA 0.296 4.956 4.660 0.000 0.000 0.323 94 W C -1.795 174.721 176.519 -0.005 0.000 1.243 94 W CA -0.952 56.395 57.345 0.003 0.000 1.210 94 W CB 0.748 30.168 29.460 -0.066 0.000 1.149 94 W HN 0.364 nan 8.180 nan 0.000 0.562 95 P HA 0.249 nan 4.420 nan 0.000 0.284 95 P C -0.743 176.206 177.300 -0.586 0.000 1.258 95 P CA -0.343 61.817 63.100 -1.567 0.000 0.824 95 P CB 0.900 31.550 31.700 -1.750 0.000 1.038 96 F N 0.701 120.257 119.950 -0.657 0.000 2.589 96 F HA 0.114 4.641 4.527 0.000 0.000 0.352 96 F C 1.446 176.959 175.800 -0.478 0.000 1.168 96 F CA 0.288 58.013 58.000 -0.460 0.000 1.353 96 F CB 0.539 39.288 39.000 -0.417 0.000 1.116 96 F HN 0.350 nan 8.300 nan 0.000 0.608 97 T N -0.507 113.864 114.554 -0.304 0.000 2.883 97 T HA 0.614 4.964 4.350 0.000 0.000 0.301 97 T C -1.089 173.337 174.700 -0.457 0.000 1.158 97 T CA -0.899 61.020 62.100 -0.301 0.000 1.007 97 T CB 1.882 70.651 68.868 -0.165 0.000 1.186 97 T HN 0.239 nan 8.240 nan 0.000 0.499 98 F N 0.307 120.192 119.950 -0.108 0.000 2.507 98 F HA 0.717 5.244 4.527 0.000 0.000 0.327 98 F C 1.180 176.954 175.800 -0.043 0.000 1.068 98 F CA -0.451 57.488 58.000 -0.101 0.000 0.965 98 F CB 1.801 40.709 39.000 -0.154 0.000 1.192 98 F HN 1.032 nan 8.300 nan 0.000 0.476 99 G N 0.036 108.971 108.800 0.223 0.000 2.572 99 G HA2 0.333 4.293 3.960 0.000 0.000 0.261 99 G HA3 0.333 4.293 3.960 0.000 0.000 0.261 99 G C 0.691 175.740 174.900 0.248 0.000 1.197 99 G CA -0.035 45.157 45.100 0.153 0.000 0.870 99 G HN 0.752 nan 8.290 nan 0.000 0.548 100 S N -0.530 115.268 115.700 0.163 0.000 2.423 100 S HA 0.338 4.808 4.470 0.000 0.000 0.231 100 S C 1.282 175.998 174.600 0.193 0.000 1.014 100 S CA 0.728 59.027 58.200 0.164 0.000 0.965 100 S CB -0.461 62.798 63.200 0.098 0.000 0.785 100 S HN 2.364 nan 8.310 nan 0.000 0.495 101 G N -0.947 107.881 108.800 0.048 0.000 2.525 101 G HA2 0.262 4.222 3.960 0.000 0.000 0.685 101 G HA3 0.262 4.222 3.960 0.000 0.000 0.685 101 G C -0.871 173.926 174.900 -0.172 0.000 1.285 101 G CA -0.570 44.329 45.100 -0.336 0.000 0.849 101 G HN 0.402 nan 8.290 nan 0.000 0.653 102 T N 1.235 115.655 114.554 -0.224 0.000 2.928 102 T HA 0.559 4.909 4.350 0.000 0.000 0.296 102 T C -0.140 174.565 174.700 0.009 0.000 1.000 102 T CA -0.647 61.445 62.100 -0.013 0.000 0.989 102 T CB 1.786 70.727 68.868 0.121 0.000 1.005 102 T HN 0.744 nan 8.240 nan 0.000 0.442 103 K N 3.287 123.739 120.400 0.088 0.000 2.183 103 K HA 0.582 4.902 4.320 0.000 0.000 0.274 103 K C -0.852 175.892 176.600 0.241 0.000 1.009 103 K CA -0.801 55.563 56.287 0.128 0.000 0.888 103 K CB 0.754 33.310 32.500 0.093 0.000 1.078 103 K HN 0.358 nan 8.250 nan 0.000 0.459 104 L N 3.886 125.300 121.223 0.318 0.000 2.275 104 L HA 0.343 4.683 4.340 0.000 0.000 0.288 104 L C -0.799 176.201 176.870 0.217 0.000 1.046 104 L CA 0.284 55.330 54.840 0.343 0.000 0.805 104 L CB 1.203 43.552 42.059 0.484 0.000 1.193 104 L HN 0.793 nan 8.230 nan 0.000 0.426 105 E N 5.579 125.882 120.200 0.170 0.000 2.234 105 E HA 0.449 4.799 4.350 0.000 0.000 0.266 105 E C -1.440 175.230 176.600 0.117 0.000 0.877 105 E CA -0.667 55.824 56.400 0.153 0.000 0.758 105 E CB 1.451 31.255 29.700 0.174 0.000 1.170 105 E HN 0.672 nan 8.360 nan 0.000 0.415 106 I N 3.341 123.968 120.570 0.094 0.000 2.498 106 I HA 0.302 4.472 4.170 0.000 0.000 0.301 106 I C -0.027 176.118 176.117 0.047 0.000 0.984 106 I CA -0.883 60.439 61.300 0.036 0.000 1.204 106 I CB 1.617 39.600 38.000 -0.028 0.000 1.362 106 I HN 0.366 nan 8.210 nan 0.000 0.471 107 K N 6.321 126.735 120.400 0.024 0.000 2.414 107 K HA 0.345 4.665 4.320 0.000 0.000 0.251 107 K C -0.466 176.077 176.600 -0.094 0.000 1.037 107 K CA -0.611 55.715 56.287 0.064 0.000 0.980 107 K CB 1.109 33.691 32.500 0.136 0.000 1.280 107 K HN 0.568 nan 8.250 nan 0.000 0.451 108 R N 0.561 120.818 120.500 -0.406 0.000 2.602 108 R HA 0.650 4.990 4.340 0.000 0.000 0.237 108 R C -0.151 176.048 176.300 -0.169 0.000 1.219 108 R CA -0.826 55.080 56.100 -0.325 0.000 1.121 108 R CB 0.373 30.418 30.300 -0.426 0.000 1.408 108 R HN 0.292 nan 8.270 nan 0.000 0.559 109 A N 0.747 123.530 122.820 -0.061 0.000 2.386 109 A HA 0.132 4.452 4.320 0.000 0.000 0.248 109 A C -0.512 177.185 177.584 0.189 0.000 1.082 109 A CA -0.491 51.588 52.037 0.069 0.000 0.789 109 A CB -0.021 19.006 19.000 0.045 0.000 1.025 109 A HN 0.740 nan 8.150 nan 0.000 0.490 110 D N 0.642 121.199 120.400 0.261 0.000 2.488 110 D HA 0.376 5.016 4.640 0.000 0.000 0.238 110 D C 0.140 176.602 176.300 0.270 0.000 1.138 110 D CA 1.355 55.558 54.000 0.339 0.000 0.873 110 D CB 0.900 41.843 40.800 0.237 0.000 1.183 110 D HN 0.685 nan 8.370 nan 0.000 0.458 111 A N 1.420 124.438 122.820 0.330 0.000 2.371 111 A HA 0.664 4.984 4.320 0.000 0.000 0.311 111 A C -0.358 177.330 177.584 0.174 0.000 1.068 111 A CA -0.706 51.462 52.037 0.219 0.000 0.744 111 A CB 1.580 20.697 19.000 0.196 0.000 1.239 111 A HN 0.541 nan 8.150 nan 0.000 0.435 112 A N 3.596 126.477 122.820 0.100 0.000 2.340 112 A HA 0.764 5.084 4.320 0.000 0.000 0.268 112 A C -2.290 175.300 177.584 0.010 0.000 1.100 112 A CA -1.504 50.540 52.037 0.013 0.000 0.803 112 A CB -0.170 18.857 19.000 0.045 0.000 1.043 112 A HN 0.626 nan 8.150 nan 0.000 0.488 113 P HA 0.193 nan 4.420 nan 0.000 0.274 113 P C -0.525 176.813 177.300 0.063 0.000 1.231 113 P CA 0.079 63.215 63.100 0.061 0.000 0.790 113 P CB 0.669 32.313 31.700 -0.093 0.000 0.951 114 T N 1.843 116.466 114.554 0.114 0.000 2.853 114 T HA 0.286 4.636 4.350 0.000 0.000 0.317 114 T C 0.277 175.043 174.700 0.110 0.000 1.059 114 T CA -0.354 61.801 62.100 0.091 0.000 0.954 114 T CB 0.039 68.966 68.868 0.097 0.000 0.994 114 T HN 0.075 nan 8.240 nan 0.000 0.479 115 V N 3.010 122.960 119.914 0.061 0.000 2.834 115 V HA 0.586 4.706 4.120 0.000 0.000 0.301 115 V C 0.419 176.536 176.094 0.039 0.000 1.066 115 V CA -0.428 61.904 62.300 0.052 0.000 1.052 115 V CB 1.554 33.368 31.823 -0.015 0.000 1.021 115 V HN 0.879 nan 8.190 nan 0.000 0.480 116 S N 3.220 118.944 115.700 0.040 0.000 2.652 116 S HA 0.467 4.937 4.470 0.000 0.000 0.273 116 S C -0.780 173.677 174.600 -0.237 0.000 1.172 116 S CA -0.362 57.775 58.200 -0.105 0.000 1.009 116 S CB 1.400 64.635 63.200 0.058 0.000 1.094 116 S HN 0.682 nan 8.310 nan 0.000 0.471 117 I N 3.045 123.381 120.570 -0.391 0.000 2.488 117 I HA 0.729 4.899 4.170 0.000 0.000 0.299 117 I C -1.728 173.981 176.117 -0.681 0.000 0.984 117 I CA -0.598 60.528 61.300 -0.291 0.000 1.250 117 I CB 0.607 38.564 38.000 -0.072 0.000 1.389 117 I HN 0.512 nan 8.210 nan 0.000 0.488 118 F N 6.714 126.496 119.950 -0.280 0.000 2.536 118 F HA 0.547 5.074 4.527 0.000 0.000 0.322 118 F C -2.326 173.144 175.800 -0.550 0.000 1.144 118 F CA -2.219 55.548 58.000 -0.389 0.000 0.924 118 F CB 1.298 40.088 39.000 -0.349 0.000 1.181 118 F HN 0.279 nan 8.300 nan 0.000 0.438 119 P HA 0.162 nan 4.420 nan 0.000 0.274 119 P C -2.408 174.695 177.300 -0.329 0.000 1.231 119 P CA -1.023 61.583 63.100 -0.824 0.000 0.790 119 P CB 0.034 31.255 31.700 -0.797 0.000 0.951 120 P HA -0.028 nan 4.420 nan 0.000 0.268 120 P C -0.167 177.044 177.300 -0.148 0.000 1.208 120 P CA 0.219 63.160 63.100 -0.264 0.000 0.777 120 P CB 0.318 31.755 31.700 -0.438 0.000 0.875 121 S N 0.086 115.716 115.700 -0.117 0.000 2.603 121 S HA 0.092 4.562 4.470 0.000 0.000 0.268 121 S C 1.608 176.184 174.600 -0.039 0.000 1.317 121 S CA 0.095 58.256 58.200 -0.066 0.000 1.012 121 S CB 0.848 64.010 63.200 -0.063 0.000 0.926 121 S HN 0.544 nan 8.310 nan 0.000 0.539 122 S N 1.411 117.103 115.700 -0.013 0.000 2.348 122 S HA -0.176 4.294 4.470 0.000 0.000 0.221 122 S C 1.548 176.146 174.600 -0.002 0.000 1.033 122 S CA 1.855 60.058 58.200 0.006 0.000 1.010 122 S CB -1.030 62.177 63.200 0.012 0.000 0.891 122 S HN 0.838 nan 8.310 nan 0.000 0.442 123 E N 1.084 121.277 120.200 -0.011 0.000 2.160 123 E HA -0.193 4.157 4.350 0.000 0.000 0.195 123 E C 2.158 178.746 176.600 -0.020 0.000 0.991 123 E CA 1.450 57.842 56.400 -0.013 0.000 0.810 123 E CB -0.336 29.354 29.700 -0.017 0.000 0.742 123 E HN 0.751 nan 8.360 nan 0.000 0.466 124 Q N 0.463 120.243 119.800 -0.033 0.000 2.046 124 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 124 Q C 2.100 178.080 176.000 -0.034 0.000 0.975 124 Q CA 1.051 56.827 55.803 -0.046 0.000 0.836 124 Q CB -0.080 28.611 28.738 -0.078 0.000 0.896 124 Q HN 0.321 nan 8.270 nan 0.000 0.428 125 L N 0.309 121.519 121.223 -0.022 0.000 2.079 125 L HA -0.196 4.144 4.340 0.000 0.000 0.210 125 L C 2.470 179.350 176.870 0.018 0.000 1.081 125 L CA 1.530 56.376 54.840 0.011 0.000 0.752 125 L CB -0.616 41.474 42.059 0.051 0.000 0.896 125 L HN 0.332 nan 8.230 nan 0.000 0.433 126 T N -0.692 113.868 114.554 0.011 0.000 2.684 126 T HA -0.171 4.179 4.350 0.000 0.000 0.267 126 T C 1.959 176.663 174.700 0.005 0.000 1.036 126 T CA 1.763 63.869 62.100 0.010 0.000 1.148 126 T CB -0.268 68.604 68.868 0.006 0.000 0.863 126 T HN 0.533 nan 8.240 nan 0.000 0.436 127 S N 0.452 116.150 115.700 -0.002 0.000 2.561 127 S HA 0.368 4.838 4.470 0.000 0.000 0.225 127 S C 1.175 175.773 174.600 -0.003 0.000 0.977 127 S CA 0.163 58.360 58.200 -0.005 0.000 0.926 127 S CB -0.359 62.834 63.200 -0.012 0.000 0.769 127 S HN 0.898 nan 8.310 nan 0.000 0.533 128 G N -0.314 108.487 108.800 0.001 0.000 3.269 128 G HA2 0.476 4.436 3.960 0.000 0.000 0.668 128 G HA3 0.476 4.436 3.960 0.000 0.000 0.668 128 G C 0.069 174.967 174.900 -0.003 0.000 1.100 128 G CA -0.505 44.599 45.100 0.007 0.000 0.940 128 G HN 1.772 nan 8.290 nan 0.000 0.438 129 G N -0.418 108.381 108.800 -0.002 0.000 2.379 129 G HA2 0.665 4.625 3.960 0.000 0.000 0.609 129 G HA3 0.665 4.625 3.960 0.000 0.000 0.609 129 G C -0.327 174.525 174.900 -0.080 0.000 1.484 129 G CA 0.774 45.857 45.100 -0.028 0.000 0.921 129 G HN 2.699 nan 8.290 nan 0.000 0.658 130 A N 0.282 123.014 122.820 -0.147 0.000 2.422 130 A HA 0.949 5.269 4.320 0.000 0.000 0.302 130 A C -0.142 177.241 177.584 -0.336 0.000 1.041 130 A CA -0.105 51.736 52.037 -0.326 0.000 0.708 130 A CB 2.045 20.636 19.000 -0.681 0.000 1.257 130 A HN 1.748 nan 8.150 nan 0.000 0.414 131 S N 0.773 116.276 115.700 -0.328 0.000 2.707 131 S HA 0.475 4.945 4.470 0.000 0.000 0.303 131 S C -0.737 173.693 174.600 -0.283 0.000 1.132 131 S CA -0.407 57.626 58.200 -0.278 0.000 1.046 131 S CB 1.432 64.516 63.200 -0.193 0.000 1.004 131 S HN 0.668 nan 8.310 nan 0.000 0.483 132 V N 4.599 124.338 119.914 -0.290 0.000 2.334 132 V HA 0.322 4.442 4.120 0.000 0.000 0.267 132 V C 0.054 176.128 176.094 -0.033 0.000 1.040 132 V CA -0.505 61.700 62.300 -0.157 0.000 0.866 132 V CB 0.878 32.672 31.823 -0.048 0.000 1.019 132 V HN 0.659 nan 8.190 nan 0.000 0.468 133 V N 4.227 124.132 119.914 -0.015 0.000 2.539 133 V HA 0.426 4.546 4.120 0.000 0.000 0.292 133 V C 0.103 176.260 176.094 0.105 0.000 1.045 133 V CA -0.418 61.869 62.300 -0.021 0.000 0.945 133 V CB 1.679 33.321 31.823 -0.302 0.000 0.993 133 V HN 0.949 nan 8.190 nan 0.000 0.464 134 c N 5.761 124.442 118.600 0.135 0.000 2.482 134 c HA 0.729 5.299 4.570 0.000 0.000 0.317 134 c C -1.104 173.103 174.090 0.194 0.000 1.197 134 c CA -0.609 55.801 56.329 0.136 0.000 1.432 134 c CB 0.495 43.085 42.510 0.133 0.000 2.062 134 c HN 0.675 nan 8.230 nan 0.000 0.471 135 F N 6.254 126.340 119.950 0.227 0.000 2.444 135 F HA 0.564 5.091 4.527 0.000 0.000 0.342 135 F C -0.037 175.847 175.800 0.140 0.000 1.121 135 F CA -1.297 56.806 58.000 0.172 0.000 0.997 135 F CB 1.399 40.520 39.000 0.202 0.000 1.130 135 F HN 0.224 nan 8.300 nan 0.000 0.454 136 L N 4.671 126.104 121.223 0.351 0.000 2.283 136 L HA 0.365 4.705 4.340 0.000 0.000 0.281 136 L C -0.331 176.804 176.870 0.442 0.000 1.033 136 L CA -0.038 54.975 54.840 0.289 0.000 0.848 136 L CB 0.408 42.555 42.059 0.147 0.000 1.226 136 L HN 0.621 nan 8.230 nan 0.000 0.429 137 N N 4.218 123.112 118.700 0.323 0.000 2.361 137 N HA 0.327 5.067 4.740 0.000 0.000 0.302 137 N C -0.098 175.520 175.510 0.180 0.000 1.074 137 N CA -0.738 52.438 53.050 0.210 0.000 0.850 137 N CB 1.180 39.733 38.487 0.110 0.000 1.228 137 N HN 0.414 nan 8.380 nan 0.000 0.491 138 N N 0.907 119.625 118.700 0.030 0.000 2.735 138 N HA -0.184 4.556 4.740 0.000 0.000 0.248 138 N C -0.970 174.584 175.510 0.073 0.000 1.083 138 N CA 0.872 53.917 53.050 -0.009 0.000 0.703 138 N CB -1.511 36.987 38.487 0.019 0.000 1.005 138 N HN 0.437 nan 8.380 nan 0.000 0.550 139 F N -0.763 119.246 119.950 0.098 0.000 2.377 139 F HA 0.745 5.272 4.527 0.000 0.000 0.328 139 F C -0.026 175.957 175.800 0.305 0.000 1.094 139 F CA -1.209 56.819 58.000 0.047 0.000 1.093 139 F CB 0.869 39.744 39.000 -0.208 0.000 1.214 139 F HN 0.044 nan 8.300 nan 0.000 0.518 140 Y N 3.093 123.634 120.300 0.402 0.000 2.436 140 Y HA 0.421 4.971 4.550 0.000 0.000 0.327 140 Y C -2.811 173.358 175.900 0.449 0.000 1.138 140 Y CA -2.400 55.947 58.100 0.411 0.000 1.042 140 Y CB 2.237 40.857 38.460 0.267 0.000 1.302 140 Y HN 0.558 nan 8.280 nan 0.000 0.439 141 P HA 0.018 nan 4.420 nan 0.000 0.272 141 P C -0.391 176.834 177.300 -0.124 0.000 1.254 141 P CA 0.051 62.678 63.100 -0.787 0.000 0.795 141 P CB 0.856 32.197 31.700 -0.599 0.000 1.022 142 K N -0.728 119.403 120.400 -0.449 0.000 2.504 142 K HA 0.018 4.338 4.320 0.000 0.000 0.195 142 K C -0.079 176.604 176.600 0.138 0.000 1.036 142 K CA 0.509 56.657 56.287 -0.231 0.000 0.984 142 K CB -0.331 31.509 32.500 -1.100 0.000 0.788 142 K HN 0.241 nan 8.250 nan 0.000 0.488 143 D N 1.918 122.301 120.400 -0.030 0.000 2.358 143 D HA 0.187 4.827 4.640 0.000 0.000 0.258 143 D C -0.446 175.862 176.300 0.013 0.000 1.223 143 D CA 0.442 54.413 54.000 -0.049 0.000 0.886 143 D CB 0.983 41.696 40.800 -0.146 0.000 1.120 143 D HN 0.266 nan 8.370 nan 0.000 0.482 144 I N 1.940 122.536 120.570 0.043 0.000 2.842 144 I HA 0.173 4.344 4.170 0.000 0.000 0.297 144 I C -1.642 174.499 176.117 0.039 0.000 1.380 144 I CA -0.692 60.606 61.300 -0.004 0.000 1.018 144 I CB 2.194 40.030 38.000 -0.274 0.000 1.311 144 I HN 0.118 nan 8.210 nan 0.000 0.439 145 N N 4.877 123.581 118.700 0.006 0.000 2.284 145 N HA 0.504 5.244 4.740 0.000 0.000 0.300 145 N C -1.692 173.818 175.510 0.000 0.000 1.047 145 N CA -0.353 52.721 53.050 0.040 0.000 0.821 145 N CB 3.164 41.667 38.487 0.026 0.000 1.337 145 N HN 0.283 nan 8.380 nan 0.000 0.482 146 V N 2.502 122.431 119.914 0.025 0.000 2.407 146 V HA 0.321 4.441 4.120 0.000 0.000 0.291 146 V C -0.464 175.603 176.094 -0.045 0.000 1.018 146 V CA -0.654 61.617 62.300 -0.048 0.000 0.842 146 V CB 1.208 33.002 31.823 -0.047 0.000 0.996 146 V HN 0.551 nan 8.190 nan 0.000 0.426 147 K N 5.877 126.210 120.400 -0.111 0.000 2.156 147 K HA 0.404 4.724 4.320 0.000 0.000 0.271 147 K C -1.464 175.030 176.600 -0.177 0.000 0.995 147 K CA -0.592 55.659 56.287 -0.060 0.000 0.890 147 K CB 1.043 33.524 32.500 -0.031 0.000 1.073 147 K HN 0.688 nan 8.250 nan 0.000 0.454 148 W N 3.389 124.706 121.300 0.029 0.000 2.469 148 W HA 0.372 5.032 4.660 0.000 0.000 0.320 148 W C -0.357 176.168 176.519 0.010 0.000 1.086 148 W CA -0.494 56.871 57.345 0.034 0.000 1.211 148 W CB 1.516 31.005 29.460 0.047 0.000 1.298 148 W HN 0.315 nan 8.180 nan 0.000 0.525 149 K N 4.452 124.987 120.400 0.225 0.000 2.507 149 K HA 0.473 4.793 4.320 0.000 0.000 0.252 149 K C -1.002 175.629 176.600 0.051 0.000 0.943 149 K CA -0.705 55.639 56.287 0.096 0.000 0.808 149 K CB 1.901 34.411 32.500 0.017 0.000 1.142 149 K HN 0.350 nan 8.250 nan 0.000 0.426 150 I N 2.982 123.512 120.570 -0.067 0.000 2.336 150 I HA 0.074 4.244 4.170 0.000 0.000 0.292 150 I C -0.181 175.749 176.117 -0.312 0.000 0.991 150 I CA -0.298 60.808 61.300 -0.323 0.000 1.227 150 I CB 1.247 38.935 38.000 -0.519 0.000 1.366 150 I HN 0.689 nan 8.210 nan 0.000 0.466 151 D N 5.869 126.073 120.400 -0.327 0.000 2.692 151 D HA -0.211 4.429 4.640 0.000 0.000 0.233 151 D C 1.158 177.397 176.300 -0.103 0.000 1.172 151 D CA 1.441 55.334 54.000 -0.178 0.000 0.636 151 D CB -0.709 40.035 40.800 -0.092 0.000 1.028 151 D HN 1.141 nan 8.370 nan 0.000 0.419 152 G N -1.210 107.536 108.800 -0.090 0.000 2.304 152 G HA2 -0.339 3.621 3.960 0.000 0.000 0.252 152 G HA3 -0.339 3.621 3.960 0.000 0.000 0.252 152 G C 0.459 175.336 174.900 -0.039 0.000 1.014 152 G CA 0.551 45.620 45.100 -0.053 0.000 0.619 152 G HN 0.564 nan 8.290 nan 0.000 0.525 153 S N 1.038 116.709 115.700 -0.049 0.000 2.438 153 S HA 0.479 4.949 4.470 0.000 0.000 0.293 153 S C 0.157 174.750 174.600 -0.011 0.000 1.141 153 S CA -0.418 57.766 58.200 -0.026 0.000 1.080 153 S CB 1.767 64.954 63.200 -0.023 0.000 0.978 153 S HN 0.507 nan 8.310 nan 0.000 0.479 154 E N 2.009 122.219 120.200 0.016 0.000 2.608 154 E HA -0.055 4.296 4.350 0.000 0.000 0.259 154 E C 0.112 176.750 176.600 0.063 0.000 0.951 154 E CA 0.218 56.649 56.400 0.052 0.000 0.945 154 E CB 0.444 30.173 29.700 0.049 0.000 0.916 154 E HN 0.276 nan 8.360 nan 0.000 0.477 155 R N 2.374 122.946 120.500 0.120 0.000 2.787 155 R HA 0.250 4.590 4.340 0.000 0.000 0.271 155 R C -0.075 176.297 176.300 0.120 0.000 0.993 155 R CA 0.017 56.177 56.100 0.099 0.000 0.993 155 R CB 1.142 31.499 30.300 0.095 0.000 1.155 155 R HN 0.721 nan 8.270 nan 0.000 0.486 156 Q N 0.193 120.029 119.800 0.060 0.000 2.399 156 Q HA 0.216 4.556 4.340 0.000 0.000 0.205 156 Q C -0.568 175.440 176.000 0.013 0.000 0.733 156 Q CA -0.256 55.582 55.803 0.057 0.000 0.916 156 Q CB 0.453 29.230 28.738 0.065 0.000 1.299 156 Q HN 0.538 nan 8.270 nan 0.000 0.455 157 N N 1.011 119.714 118.700 0.005 0.000 2.452 157 N HA 0.307 5.047 4.740 0.000 0.000 0.266 157 N C 0.528 176.014 175.510 -0.039 0.000 1.209 157 N CA 1.352 54.398 53.050 -0.006 0.000 0.929 157 N CB 0.817 39.308 38.487 0.006 0.000 1.063 157 N HN 0.485 nan 8.380 nan 0.000 0.472 158 G N 0.505 109.278 108.800 -0.045 0.000 2.179 158 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 158 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 158 G C -0.153 174.672 174.900 -0.126 0.000 0.990 158 G CA -0.343 44.711 45.100 -0.077 0.000 0.646 158 G HN 0.466 nan 8.290 nan 0.000 0.517 159 V N 2.143 121.986 119.914 -0.117 0.000 2.432 159 V HA 0.600 4.720 4.120 0.000 0.000 0.271 159 V C 0.557 176.625 176.094 -0.044 0.000 1.046 159 V CA -0.154 62.063 62.300 -0.139 0.000 0.945 159 V CB 1.413 33.175 31.823 -0.103 0.000 0.992 159 V HN 0.297 nan 8.190 nan 0.000 0.471 160 L N 5.809 127.000 121.223 -0.053 0.000 2.372 160 L HA 0.530 4.870 4.340 0.000 0.000 0.273 160 L C -0.087 176.748 176.870 -0.057 0.000 0.989 160 L CA -0.444 54.380 54.840 -0.027 0.000 0.841 160 L CB 1.562 43.603 42.059 -0.029 0.000 1.225 160 L HN 0.587 nan 8.230 nan 0.000 0.414 161 N N 1.414 120.049 118.700 -0.108 0.000 2.413 161 N HA 0.480 5.220 4.740 0.000 0.000 0.266 161 N C -0.449 174.727 175.510 -0.557 0.000 1.238 161 N CA -0.257 52.576 53.050 -0.362 0.000 0.972 161 N CB 1.941 40.104 38.487 -0.540 0.000 1.210 161 N HN 0.450 nan 8.380 nan 0.000 0.547 162 S N -0.384 114.787 115.700 -0.883 0.000 2.582 162 S HA 0.360 4.830 4.470 0.000 0.000 0.287 162 S C -1.887 172.396 174.600 -0.529 0.000 1.146 162 S CA -0.804 57.068 58.200 -0.547 0.000 0.941 162 S CB 0.293 63.393 63.200 -0.168 0.000 1.115 162 S HN 0.441 nan 8.310 nan 0.000 0.458 163 W N 2.556 123.932 121.300 0.126 0.000 2.576 163 W HA 0.561 5.221 4.660 0.000 0.000 0.360 163 W C 0.475 177.059 176.519 0.108 0.000 1.109 163 W CA -0.720 56.716 57.345 0.151 0.000 1.237 163 W CB 1.558 31.121 29.460 0.172 0.000 1.369 163 W HN 0.754 nan 8.180 nan 0.000 0.609 164 T N -1.657 113.087 114.554 0.316 0.000 2.912 164 T HA 0.349 4.699 4.350 0.000 0.000 0.288 164 T C -0.519 174.304 174.700 0.205 0.000 1.030 164 T CA -0.611 61.592 62.100 0.171 0.000 1.020 164 T CB 2.141 71.033 68.868 0.040 0.000 1.056 164 T HN 0.159 nan 8.240 nan 0.000 0.480 165 D N 0.676 121.146 120.400 0.117 0.000 2.384 165 D HA 0.193 4.833 4.640 0.000 0.000 0.244 165 D C 0.323 176.554 176.300 -0.116 0.000 1.251 165 D CA -0.111 53.953 54.000 0.107 0.000 0.961 165 D CB 0.373 41.212 40.800 0.064 0.000 1.116 165 D HN 0.680 nan 8.370 nan 0.000 0.484 166 Q N 0.715 120.346 119.800 -0.281 0.000 2.286 166 Q HA -0.027 4.313 4.340 0.000 0.000 0.290 166 Q C -0.876 174.903 176.000 -0.367 0.000 1.049 166 Q CA -0.004 55.348 55.803 -0.751 0.000 0.923 166 Q CB 0.525 28.965 28.738 -0.497 0.000 1.183 166 Q HN 0.338 nan 8.270 nan 0.000 0.383 167 D N 1.052 121.224 120.400 -0.380 0.000 2.390 167 D HA -0.007 4.633 4.640 0.000 0.000 0.249 167 D C 0.437 176.646 176.300 -0.151 0.000 1.144 167 D CA 0.204 54.076 54.000 -0.213 0.000 0.880 167 D CB 0.854 41.537 40.800 -0.195 0.000 1.182 167 D HN 0.543 nan 8.370 nan 0.000 0.451 168 S N 2.969 118.612 115.700 -0.095 0.000 2.650 168 S HA 0.034 4.504 4.470 0.000 0.000 0.219 168 S C 1.137 175.708 174.600 -0.049 0.000 0.960 168 S CA -0.024 58.143 58.200 -0.055 0.000 0.925 168 S CB 0.093 63.277 63.200 -0.026 0.000 0.775 168 S HN 0.340 nan 8.310 nan 0.000 0.525 169 K N 1.761 122.121 120.400 -0.067 0.000 2.287 169 K HA 0.121 4.441 4.320 0.000 0.000 0.199 169 K C 0.641 177.204 176.600 -0.062 0.000 1.061 169 K CA 1.214 57.468 56.287 -0.054 0.000 0.976 169 K CB -0.038 32.430 32.500 -0.053 0.000 0.898 169 K HN 0.645 nan 8.250 nan 0.000 0.492 170 D N -1.537 118.811 120.400 -0.086 0.000 2.538 170 D HA 0.088 4.728 4.640 0.000 0.000 0.241 170 D C -0.338 175.884 176.300 -0.131 0.000 1.297 170 D CA -0.021 53.925 54.000 -0.090 0.000 0.804 170 D CB 0.366 41.121 40.800 -0.074 0.000 1.122 170 D HN -0.129 nan 8.370 nan 0.000 0.519 171 S N -0.525 115.080 115.700 -0.158 0.000 3.490 171 S HA -0.177 4.293 4.470 0.000 0.000 0.301 171 S C 0.691 175.127 174.600 -0.273 0.000 1.233 171 S CA 1.216 59.288 58.200 -0.213 0.000 0.914 171 S CB -2.589 60.488 63.200 -0.205 0.000 1.047 171 S HN 0.861 nan 8.310 nan 0.000 0.602 172 T N -1.759 112.650 114.554 -0.243 0.000 2.892 172 T HA 0.792 5.142 4.350 0.000 0.000 0.280 172 T C -0.323 174.130 174.700 -0.411 0.000 1.004 172 T CA -0.616 61.397 62.100 -0.146 0.000 0.950 172 T CB 0.907 69.733 68.868 -0.070 0.000 1.309 172 T HN 0.169 nan 8.240 nan 0.000 0.592 173 Y N -1.150 118.982 120.300 -0.280 0.000 2.576 173 Y HA 0.696 5.246 4.550 0.000 0.000 0.346 173 Y C 0.124 175.469 175.900 -0.926 0.000 1.018 173 Y CA -0.841 56.959 58.100 -0.500 0.000 1.050 173 Y CB 2.756 40.930 38.460 -0.477 0.000 1.280 173 Y HN 0.824 nan 8.280 nan 0.000 0.474 174 S N 2.300 117.765 115.700 -0.393 0.000 2.556 174 S HA 0.728 5.198 4.470 0.000 0.000 0.271 174 S C -1.438 173.287 174.600 0.209 0.000 1.135 174 S CA -0.904 57.212 58.200 -0.140 0.000 0.858 174 S CB 2.148 65.294 63.200 -0.090 0.000 1.114 174 S HN 0.654 nan 8.310 nan 0.000 0.468 175 M N 2.025 121.854 119.600 0.382 0.000 2.531 175 M HA 0.650 5.130 4.480 0.000 0.000 0.286 175 M C -1.718 174.652 176.300 0.117 0.000 1.232 175 M CA -0.450 54.955 55.300 0.175 0.000 0.877 175 M CB 2.138 34.850 32.600 0.188 0.000 1.726 175 M HN 0.710 nan 8.290 nan 0.000 0.463 176 S N 1.892 117.593 115.700 0.002 0.000 2.605 176 S HA 0.600 5.070 4.470 0.000 0.000 0.308 176 S C -1.030 173.609 174.600 0.066 0.000 1.113 176 S CA -0.599 57.721 58.200 0.200 0.000 1.049 176 S CB 1.689 65.047 63.200 0.264 0.000 1.001 176 S HN 0.687 nan 8.310 nan 0.000 0.480 177 S N 2.553 118.358 115.700 0.176 0.000 2.449 177 S HA 0.697 5.167 4.470 0.000 0.000 0.310 177 S C -0.659 174.115 174.600 0.290 0.000 1.096 177 S CA -0.303 58.034 58.200 0.227 0.000 1.095 177 S CB 0.849 64.275 63.200 0.376 0.000 1.007 177 S HN 0.820 nan 8.310 nan 0.000 0.474 178 T N 5.151 119.766 114.554 0.102 0.000 2.824 178 T HA 0.488 4.838 4.350 0.000 0.000 0.282 178 T C -1.418 173.094 174.700 -0.312 0.000 0.993 178 T CA -0.464 61.597 62.100 -0.065 0.000 0.967 178 T CB 1.247 70.074 68.868 -0.069 0.000 0.960 178 T HN 0.467 nan 8.240 nan 0.000 0.441 179 L N 4.263 125.153 121.223 -0.554 0.000 2.324 179 L HA 0.547 4.887 4.340 0.000 0.000 0.274 179 L C -0.196 176.442 176.870 -0.386 0.000 1.012 179 L CA -0.145 54.292 54.840 -0.671 0.000 0.859 179 L CB 0.445 41.751 42.059 -1.256 0.000 1.224 179 L HN 0.626 nan 8.230 nan 0.000 0.429 180 T N 5.728 120.130 114.554 -0.252 0.000 2.928 180 T HA 0.869 5.219 4.350 0.000 0.000 0.284 180 T C -0.865 173.766 174.700 -0.116 0.000 1.008 180 T CA -0.363 61.633 62.100 -0.174 0.000 1.057 180 T CB 1.384 70.178 68.868 -0.124 0.000 1.018 180 T HN 0.467 nan 8.240 nan 0.000 0.493 181 L N -0.858 120.315 121.223 -0.082 0.000 2.731 181 L HA 0.483 4.824 4.340 0.000 0.000 0.256 181 L C 0.245 177.122 176.870 0.012 0.000 0.947 181 L CA -1.252 53.584 54.840 -0.007 0.000 0.914 181 L CB 0.016 42.112 42.059 0.061 0.000 1.470 181 L HN 0.719 nan 8.230 nan 0.000 0.421 182 T N -2.128 112.450 114.554 0.039 0.000 2.791 182 T HA 0.242 4.592 4.350 0.000 0.000 0.323 182 T C 1.034 175.794 174.700 0.100 0.000 1.082 182 T CA 0.317 62.445 62.100 0.046 0.000 1.084 182 T CB 0.648 69.542 68.868 0.043 0.000 0.992 182 T HN 0.788 nan 8.240 nan 0.000 0.547 183 K N 1.123 121.581 120.400 0.096 0.000 2.020 183 K HA -0.193 4.127 4.320 0.000 0.000 0.212 183 K C 1.946 178.648 176.600 0.170 0.000 1.050 183 K CA 2.359 58.742 56.287 0.161 0.000 0.929 183 K CB -0.475 32.091 32.500 0.110 0.000 0.714 183 K HN 0.690 nan 8.250 nan 0.000 0.443 184 D N 0.488 120.949 120.400 0.101 0.000 2.156 184 D HA -0.241 4.399 4.640 0.000 0.000 0.190 184 D C 1.798 178.155 176.300 0.096 0.000 0.998 184 D CA 1.737 55.780 54.000 0.072 0.000 0.842 184 D CB -0.346 40.481 40.800 0.046 0.000 0.974 184 D HN 0.205 nan 8.370 nan 0.000 0.447 185 E N -0.618 119.654 120.200 0.120 0.000 2.169 185 E HA -0.276 4.074 4.350 0.000 0.000 0.202 185 E C 1.911 178.689 176.600 0.297 0.000 1.016 185 E CA 1.167 57.669 56.400 0.170 0.000 0.817 185 E CB -0.471 29.325 29.700 0.159 0.000 0.736 185 E HN 0.528 nan 8.360 nan 0.000 0.462 186 Y N 0.836 121.232 120.300 0.159 0.000 2.395 186 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 186 Y C 1.684 177.714 175.900 0.217 0.000 1.123 186 Y CA 1.437 59.673 58.100 0.227 0.000 1.227 186 Y CB 0.052 38.571 38.460 0.098 0.000 1.012 186 Y HN 0.021 nan 8.280 nan 0.000 0.552 187 E N 1.298 121.494 120.200 -0.007 0.000 2.007 187 E HA -0.166 4.184 4.350 0.000 0.000 0.194 187 E C 1.156 177.676 176.600 -0.133 0.000 0.999 187 E CA 1.235 57.563 56.400 -0.120 0.000 0.811 187 E CB -0.755 28.921 29.700 -0.039 0.000 0.762 187 E HN 0.486 nan 8.360 nan 0.000 0.450 188 R N 2.118 122.538 120.500 -0.133 0.000 4.559 188 R HA 0.078 4.418 4.340 0.000 0.000 0.177 188 R C -0.556 175.446 176.300 -0.497 0.000 1.875 188 R CA 0.346 56.293 56.100 -0.255 0.000 1.509 188 R CB -0.702 29.441 30.300 -0.263 0.000 1.395 188 R HN 0.144 nan 8.270 nan 0.000 0.830 189 H N -0.028 118.969 119.070 -0.122 0.000 3.081 189 H HA 0.075 4.631 4.556 0.000 0.000 0.322 189 H C -0.631 174.569 175.328 -0.213 0.000 1.266 189 H CA -0.827 55.107 56.048 -0.190 0.000 1.279 189 H CB 1.683 31.298 29.762 -0.245 0.000 1.954 189 H HN 0.266 nan 8.280 nan 0.000 0.530 190 N N 0.324 118.964 118.700 -0.099 0.000 2.724 190 N HA -0.008 4.732 4.740 0.000 0.000 0.226 190 N C 0.002 175.390 175.510 -0.203 0.000 1.030 190 N CA 0.543 53.518 53.050 -0.124 0.000 1.038 190 N CB 0.713 39.146 38.487 -0.090 0.000 1.475 190 N HN 0.298 nan 8.380 nan 0.000 0.472 191 S N -0.627 114.912 115.700 -0.268 0.000 2.525 191 S HA 0.425 4.895 4.470 0.000 0.000 0.278 191 S C -1.581 172.752 174.600 -0.445 0.000 1.234 191 S CA -0.430 57.605 58.200 -0.275 0.000 1.058 191 S CB 0.011 63.116 63.200 -0.158 0.000 0.983 191 S HN 0.250 nan 8.310 nan 0.000 0.495 192 Y N 2.257 122.411 120.300 -0.243 0.000 2.326 192 Y HA 0.373 4.923 4.550 0.000 0.000 0.329 192 Y C 0.512 176.474 175.900 0.102 0.000 0.973 192 Y CA -0.661 57.428 58.100 -0.017 0.000 1.162 192 Y CB 2.038 40.521 38.460 0.037 0.000 1.147 192 Y HN 0.523 nan 8.280 nan 0.000 0.456 193 T N 1.785 116.470 114.554 0.218 0.000 2.888 193 T HA 0.464 4.814 4.350 0.000 0.000 0.284 193 T C -1.129 173.444 174.700 -0.212 0.000 1.017 193 T CA -0.673 61.451 62.100 0.040 0.000 1.022 193 T CB 1.508 70.363 68.868 -0.021 0.000 1.013 193 T HN 0.713 nan 8.240 nan 0.000 0.465 194 c N 3.456 121.821 118.600 -0.391 0.000 2.442 194 c HA 0.534 5.104 4.570 0.000 0.000 0.335 194 c C -0.533 173.311 174.090 -0.411 0.000 1.134 194 c CA -0.489 55.372 56.329 -0.780 0.000 1.344 194 c CB -0.637 41.355 42.510 -0.863 0.000 1.956 194 c HN 0.949 nan 8.230 nan 0.000 0.438 195 E N 3.363 123.347 120.200 -0.360 0.000 2.212 195 E HA 0.722 5.072 4.350 0.000 0.000 0.270 195 E C -0.551 175.941 176.600 -0.179 0.000 0.956 195 E CA -0.566 55.712 56.400 -0.202 0.000 0.825 195 E CB 2.090 31.708 29.700 -0.136 0.000 1.167 195 E HN 0.833 nan 8.360 nan 0.000 0.400 196 A N 1.703 124.450 122.820 -0.121 0.000 2.375 196 A HA 0.458 4.778 4.320 0.000 0.000 0.295 196 A C -0.743 176.806 177.584 -0.060 0.000 1.066 196 A CA -0.728 51.247 52.037 -0.104 0.000 0.722 196 A CB 1.297 20.223 19.000 -0.123 0.000 1.206 196 A HN 0.461 nan 8.150 nan 0.000 0.435 197 T N 3.291 117.821 114.554 -0.041 0.000 2.749 197 T HA 0.553 4.903 4.350 0.000 0.000 0.287 197 T C -0.463 174.253 174.700 0.027 0.000 0.970 197 T CA -0.057 62.036 62.100 -0.011 0.000 0.980 197 T CB 0.262 69.118 68.868 -0.020 0.000 0.924 197 T HN 0.701 nan 8.240 nan 0.000 0.456 198 H N 1.652 120.675 119.070 -0.079 0.000 2.980 198 H HA 0.336 4.892 4.556 0.000 0.000 0.367 198 H C 0.762 176.066 175.328 -0.039 0.000 1.206 198 H CA -0.750 55.251 56.048 -0.079 0.000 1.126 198 H CB 2.064 31.766 29.762 -0.100 0.000 1.838 198 H HN 0.569 nan 8.280 nan 0.000 0.552 199 K N 0.617 120.682 120.400 -0.559 0.000 2.152 199 K HA -0.140 4.180 4.320 0.000 0.000 0.206 199 K C 1.383 177.962 176.600 -0.035 0.000 1.048 199 K CA 2.191 58.303 56.287 -0.292 0.000 0.933 199 K CB -0.053 32.209 32.500 -0.398 0.000 0.721 199 K HN 0.671 nan 8.250 nan 0.000 0.447 200 T N -2.103 112.568 114.554 0.194 0.000 2.881 200 T HA -0.063 4.287 4.350 0.000 0.000 0.270 200 T C 1.069 175.834 174.700 0.109 0.000 1.068 200 T CA 0.806 63.024 62.100 0.197 0.000 1.131 200 T CB 0.009 69.042 68.868 0.275 0.000 0.871 200 T HN 0.084 nan 8.240 nan 0.000 0.479 201 S N 0.643 116.398 115.700 0.093 0.000 2.557 201 S HA 0.449 4.919 4.470 0.000 0.000 0.291 201 S C 1.100 175.716 174.600 0.027 0.000 1.116 201 S CA -0.188 58.043 58.200 0.051 0.000 0.992 201 S CB 1.726 64.954 63.200 0.047 0.000 1.028 201 S HN 0.434 nan 8.310 nan 0.000 0.484 202 T N 1.385 115.948 114.554 0.015 0.000 3.007 202 T HA 0.088 4.438 4.350 0.000 0.000 0.270 202 T C 0.687 175.388 174.700 0.001 0.000 1.107 202 T CA 0.599 62.701 62.100 0.003 0.000 1.118 202 T CB -0.181 68.688 68.868 0.001 0.000 0.889 202 T HN 0.372 nan 8.240 nan 0.000 0.506 203 S N 3.109 118.812 115.700 0.005 0.000 2.509 203 S HA 0.552 5.022 4.470 0.000 0.000 0.297 203 S C -2.572 172.028 174.600 -0.001 0.000 1.118 203 S CA -1.304 56.896 58.200 -0.000 0.000 1.074 203 S CB 1.650 64.850 63.200 -0.000 0.000 1.038 203 S HN 0.337 nan 8.310 nan 0.000 0.498 204 P HA 0.330 nan 4.420 nan 0.000 0.279 204 P C -0.995 176.290 177.300 -0.026 0.000 1.239 204 P CA -0.327 62.761 63.100 -0.020 0.000 0.789 204 P CB 0.563 32.245 31.700 -0.030 0.000 0.933 205 I N 3.459 124.009 120.570 -0.033 0.000 2.325 205 I HA 0.209 4.379 4.170 0.000 0.000 0.291 205 I C 0.804 176.885 176.117 -0.061 0.000 1.019 205 I CA -0.661 60.617 61.300 -0.037 0.000 1.302 205 I CB 1.341 39.321 38.000 -0.033 0.000 1.401 205 I HN 0.189 nan 8.210 nan 0.000 0.485 206 V N 4.664 124.544 119.914 -0.058 0.000 2.960 206 V HA 0.742 4.862 4.120 0.000 0.000 0.315 206 V C -0.793 175.262 176.094 -0.066 0.000 1.087 206 V CA -0.644 61.608 62.300 -0.080 0.000 0.982 206 V CB 2.341 34.120 31.823 -0.075 0.000 1.039 206 V HN 0.549 nan 8.190 nan 0.000 0.437 207 K N 1.796 122.147 120.400 -0.082 0.000 2.502 207 K HA 0.820 5.140 4.320 0.000 0.000 0.257 207 K C -1.067 175.524 176.600 -0.015 0.000 0.938 207 K CA -0.196 56.060 56.287 -0.052 0.000 0.819 207 K CB 2.201 34.656 32.500 -0.075 0.000 1.333 207 K HN 1.328 nan 8.250 nan 0.000 0.434 208 S N 0.380 116.114 115.700 0.058 0.000 2.587 208 S HA 0.797 5.267 4.470 0.000 0.000 0.269 208 S C -0.977 173.783 174.600 0.267 0.000 1.154 208 S CA -1.050 57.249 58.200 0.166 0.000 0.824 208 S CB 1.294 64.539 63.200 0.076 0.000 1.118 208 S HN 0.559 nan 8.310 nan 0.000 0.462 209 F N -0.724 119.286 119.950 0.101 0.000 2.692 209 F HA 0.824 5.351 4.527 0.000 0.000 0.320 209 F C -1.506 174.392 175.800 0.164 0.000 1.123 209 F CA -1.005 57.054 58.000 0.099 0.000 0.961 209 F CB 1.323 40.370 39.000 0.078 0.000 1.383 209 F HN 0.554 nan 8.300 nan 0.000 0.483 210 N N 0.969 119.645 118.700 -0.040 0.000 2.295 210 N HA 0.254 4.994 4.740 0.000 0.000 0.293 210 N C -1.082 174.450 175.510 0.038 0.000 1.040 210 N CA -0.851 52.125 53.050 -0.123 0.000 0.840 210 N CB 2.503 40.974 38.487 -0.028 0.000 1.468 210 N HN 0.783 nan 8.380 nan 0.000 0.478 211 R N 1.303 121.801 120.500 -0.003 0.000 4.902 211 R HA 0.121 4.461 4.340 0.000 0.000 0.201 211 R C -0.038 176.293 176.300 0.052 0.000 2.020 211 R CA -0.481 55.687 56.100 0.113 0.000 1.674 211 R CB -0.918 29.364 30.300 -0.029 0.000 1.349 211 R HN 0.348 nan 8.270 nan 0.000 0.813 212 N N 0.000 118.739 118.700 0.066 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.074 53.050 0.040 0.000 0.885 212 N CB 0.000 38.521 38.487 0.056 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667