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 1vs6_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.205 176.117 0.147 0.000 1.063 2 I CA 0.000 61.391 61.300 0.152 0.000 1.566 2 I CB 0.000 38.053 38.000 0.088 0.000 1.214 3 Q N 1.700 121.585 119.800 0.142 0.000 3.245 3 Q HA -0.111 4.229 4.340 0.000 0.000 0.024 3 Q C -0.607 175.429 176.000 0.060 0.000 1.716 3 Q CA 1.167 57.029 55.803 0.097 0.000 0.236 3 Q CB 0.508 29.337 28.738 0.152 0.000 0.624 3 Q HN 0.613 nan 8.270 nan 0.000 0.322 4 E N 2.403 122.627 120.200 0.040 0.000 2.494 4 E HA -0.060 4.290 4.350 0.000 0.000 0.262 4 E C 0.781 177.400 176.600 0.031 0.000 1.294 4 E CA 0.643 57.060 56.400 0.028 0.000 1.062 4 E CB 0.084 29.797 29.700 0.021 0.000 0.982 4 E HN 0.644 nan 8.360 nan 0.000 0.495 5 Q N -1.332 118.481 119.800 0.023 0.000 1.409 5 Q HA -0.247 4.093 4.340 0.000 0.000 0.359 5 Q C -0.459 175.554 176.000 0.022 0.000 0.955 5 Q CA 1.645 57.460 55.803 0.020 0.000 0.718 5 Q CB -2.194 26.558 28.738 0.022 0.000 4.264 5 Q HN 0.812 nan 8.270 nan 0.000 0.586 6 T N 0.074 114.641 114.554 0.022 0.000 0.709 6 T HA -0.122 4.228 4.350 0.000 0.000 0.756 6 T C -0.074 174.634 174.700 0.012 0.000 0.989 6 T CA 0.633 62.745 62.100 0.020 0.000 3.990 6 T CB -0.516 68.370 68.868 0.030 0.000 2.255 6 T HN 0.379 nan 8.240 nan 0.000 0.391 7 M N 3.730 123.335 119.600 0.007 0.000 2.143 7 M HA 0.387 4.867 4.480 0.000 0.000 0.348 7 M C 0.214 176.512 176.300 -0.003 0.000 1.375 7 M CA 0.041 55.342 55.300 0.001 0.000 1.124 7 M CB 0.171 32.770 32.600 -0.002 0.000 1.669 7 M HN 0.519 nan 8.290 nan 0.000 0.469 8 L N 4.352 125.572 121.223 -0.006 0.000 2.346 8 L HA 0.463 4.803 4.340 0.000 0.000 0.274 8 L C 0.387 177.245 176.870 -0.020 0.000 1.007 8 L CA -0.642 54.191 54.840 -0.012 0.000 0.818 8 L CB 1.713 43.765 42.059 -0.011 0.000 1.284 8 L HN 0.606 nan 8.230 nan 0.000 0.424 9 N N 1.291 119.974 118.700 -0.029 0.000 2.515 9 N HA 0.352 5.092 4.740 0.000 0.000 0.279 9 N C -0.646 174.840 175.510 -0.040 0.000 1.164 9 N CA -0.566 52.461 53.050 -0.040 0.000 0.982 9 N CB 2.199 40.657 38.487 -0.049 0.000 1.170 9 N HN 0.300 nan 8.380 nan 0.000 0.474 10 V N -1.822 118.065 119.914 -0.045 0.000 2.583 10 V HA 0.474 4.594 4.120 0.000 0.000 0.287 10 V C 1.011 177.091 176.094 -0.023 0.000 1.051 10 V CA -0.475 61.809 62.300 -0.028 0.000 1.010 10 V CB 0.826 32.636 31.823 -0.021 0.000 0.988 10 V HN 0.809 nan 8.190 nan 0.000 0.478 11 A N 2.407 125.243 122.820 0.027 0.000 2.252 11 A HA 0.268 4.588 4.320 0.000 0.000 0.213 11 A C 1.004 178.757 177.584 0.281 0.000 1.188 11 A CA 0.664 52.763 52.037 0.102 0.000 0.863 11 A CB -0.364 18.657 19.000 0.036 0.000 0.893 11 A HN 0.996 nan 8.150 nan 0.000 0.495 12 D N 0.096 120.612 120.400 0.193 0.000 2.976 12 D HA 0.403 5.043 4.640 0.000 0.000 0.239 12 D C 0.083 176.556 176.300 0.290 0.000 1.198 12 D CA 0.308 54.435 54.000 0.212 0.000 1.171 12 D CB -0.271 40.578 40.800 0.082 0.000 1.012 12 D HN 0.379 nan 8.370 nan 0.000 0.318 13 N N -3.061 115.736 118.700 0.161 0.000 3.106 13 N HA 0.419 5.159 4.740 0.000 0.000 0.253 13 N C -1.270 174.282 175.510 0.071 0.000 1.506 13 N CA -0.505 52.630 53.050 0.142 0.000 0.876 13 N CB 1.414 40.013 38.487 0.187 0.000 1.452 13 N HN 0.419 nan 8.380 nan 0.000 0.542 14 S N -1.601 114.132 115.700 0.055 0.000 3.963 14 S HA 0.206 4.676 4.470 0.000 0.000 0.438 14 S C 0.006 174.619 174.600 0.021 0.000 0.879 14 S CA 1.080 59.300 58.200 0.033 0.000 1.262 14 S CB -1.894 61.323 63.200 0.030 0.000 0.850 14 S HN 2.174 nan 8.310 nan 0.000 0.570 15 G N 0.211 109.019 108.800 0.013 0.000 2.329 15 G HA2 0.507 4.467 3.960 0.000 0.000 0.234 15 G HA3 0.507 4.467 3.960 0.000 0.000 0.234 15 G C -0.009 174.886 174.900 -0.008 0.000 2.693 15 G CA 0.298 45.399 45.100 0.003 0.000 1.036 15 G HN 1.658 nan 8.290 nan 0.000 0.602 16 A N 1.727 124.537 122.820 -0.018 0.000 2.409 16 A HA 0.811 5.131 4.320 0.000 0.000 0.246 16 A C 1.533 179.092 177.584 -0.041 0.000 1.099 16 A CA 1.113 53.126 52.037 -0.040 0.000 0.789 16 A CB 0.254 19.227 19.000 -0.044 0.000 1.053 16 A HN 1.556 nan 8.150 nan 0.000 0.503 17 R N -0.663 119.801 120.500 -0.059 0.000 3.520 17 R HA -0.219 4.121 4.340 0.000 0.000 0.595 17 R C 0.276 176.554 176.300 -0.037 0.000 0.241 17 R CA 1.725 57.794 56.100 -0.052 0.000 1.835 17 R CB -0.827 29.448 30.300 -0.043 0.000 0.891 17 R HN 1.157 nan 8.270 nan 0.000 0.612 18 R N 0.510 120.992 120.500 -0.029 0.000 2.466 18 R HA 0.072 4.412 4.340 0.000 0.000 0.280 18 R C -0.252 176.039 176.300 -0.016 0.000 0.926 18 R CA 0.372 56.459 56.100 -0.020 0.000 1.127 18 R CB -0.152 30.138 30.300 -0.015 0.000 0.871 18 R HN 0.241 nan 8.270 nan 0.000 0.421 19 V N 4.016 123.923 119.914 -0.012 0.000 2.623 19 V HA 0.228 4.348 4.120 0.000 0.000 0.304 19 V C -0.360 175.732 176.094 -0.003 0.000 1.054 19 V CA -1.077 61.218 62.300 -0.008 0.000 0.882 19 V CB 1.552 33.369 31.823 -0.009 0.000 1.002 19 V HN 0.837 nan 8.190 nan 0.000 0.424 20 M N 5.269 124.869 119.600 -0.001 0.000 2.162 20 M HA 0.434 4.914 4.480 0.000 0.000 0.356 20 M C -0.211 176.092 176.300 0.006 0.000 1.303 20 M CA 0.167 55.469 55.300 0.003 0.000 1.116 20 M CB 0.639 33.240 32.600 0.003 0.000 1.632 20 M HN 0.892 nan 8.290 nan 0.000 0.469 21 C N 7.946 127.251 119.300 0.009 0.000 2.373 21 C HA 0.438 4.898 4.460 0.000 0.000 0.354 21 C C 1.321 176.319 174.990 0.013 0.000 1.249 21 C CA -0.600 58.425 59.018 0.013 0.000 1.784 21 C CB -1.732 26.019 27.740 0.019 0.000 2.408 21 C HN 1.013 nan 8.230 nan 0.000 0.542 22 I N 1.833 122.409 120.570 0.010 0.000 3.956 22 I HA 0.457 4.627 4.170 0.000 0.000 0.333 22 I C 0.298 176.419 176.117 0.007 0.000 1.302 22 I CA 0.076 61.381 61.300 0.008 0.000 1.122 22 I CB -0.392 37.612 38.000 0.005 0.000 1.013 22 I HN 0.502 nan 8.210 nan 0.000 0.405 23 K N 0.398 120.803 120.400 0.009 0.000 2.680 23 K HA 0.653 4.973 4.320 0.000 0.000 0.295 23 K C -2.012 174.593 176.600 0.009 0.000 1.052 23 K CA -0.561 55.729 56.287 0.005 0.000 0.863 23 K CB 2.173 34.672 32.500 -0.002 0.000 1.549 23 K HN -0.167 nan 8.250 nan 0.000 0.391 24 V N 3.689 123.605 119.914 0.003 0.000 2.532 24 V HA 0.337 4.457 4.120 0.000 0.000 0.294 24 V C 0.546 176.640 176.094 -0.001 0.000 1.036 24 V CA -0.811 61.494 62.300 0.008 0.000 0.876 24 V CB 1.125 32.953 31.823 0.007 0.000 1.012 24 V HN 0.710 nan 8.190 nan 0.000 0.432 25 L N 3.534 124.761 121.223 0.008 0.000 2.371 25 L HA 0.273 4.613 4.340 0.000 0.000 0.176 25 L C 2.194 179.065 176.870 0.001 0.000 1.180 25 L CA 1.303 56.145 54.840 0.003 0.000 2.605 25 L CB -0.707 41.360 42.059 0.013 0.000 2.523 25 L HN 0.837 nan 8.230 nan 0.000 0.897 26 G N -1.216 107.589 108.800 0.008 0.000 2.382 26 G HA2 -0.121 3.839 3.960 0.000 0.000 0.259 26 G HA3 -0.121 3.839 3.960 0.000 0.000 0.259 26 G C 0.630 175.530 174.900 -0.001 0.000 1.009 26 G CA 0.592 45.697 45.100 0.009 0.000 0.625 26 G HN 1.488 nan 8.290 nan 0.000 0.541 27 G N -1.803 106.990 108.800 -0.013 0.000 2.293 27 G HA2 0.474 4.434 3.960 0.000 0.000 0.282 27 G HA3 0.474 4.434 3.960 0.000 0.000 0.282 27 G C 0.004 174.877 174.900 -0.045 0.000 1.299 27 G CA 0.582 45.668 45.100 -0.022 0.000 1.018 27 G HN 1.996 nan 8.290 nan 0.000 0.478 28 S N 0.077 115.743 115.700 -0.056 0.000 2.481 28 S HA 0.481 4.951 4.470 0.000 0.000 0.276 28 S C 0.641 175.203 174.600 -0.064 0.000 1.247 28 S CA 0.820 58.940 58.200 -0.133 0.000 1.053 28 S CB 0.392 63.517 63.200 -0.125 0.000 0.925 28 S HN 1.697 nan 8.310 nan 0.000 0.491 29 H N -0.236 118.808 119.070 -0.042 0.000 3.022 29 H HA -0.103 4.453 4.556 0.000 0.000 0.258 29 H C -0.064 175.207 175.328 -0.095 0.000 1.212 29 H CA 0.665 56.675 56.048 -0.064 0.000 1.126 29 H CB -1.102 28.626 29.762 -0.057 0.000 1.267 29 H HN 0.683 nan 8.280 nan 0.000 0.345 30 R N 2.406 122.906 120.500 -0.001 0.000 2.498 30 R HA -0.005 4.335 4.340 0.000 0.000 0.334 30 R C 1.618 177.848 176.300 -0.118 0.000 1.106 30 R CA 0.206 56.278 56.100 -0.047 0.000 0.995 30 R CB 0.170 30.456 30.300 -0.023 0.000 0.989 30 R HN 0.531 nan 8.270 nan 0.000 0.455 31 R N 2.616 122.949 120.500 -0.278 0.000 2.070 31 R HA -0.139 4.201 4.340 0.000 0.000 0.232 31 R C 0.252 176.262 176.300 -0.483 0.000 1.138 31 R CA 1.332 57.118 56.100 -0.524 0.000 0.936 31 R CB -0.417 29.278 30.300 -1.009 0.000 0.839 31 R HN 0.343 nan 8.270 nan 0.000 0.429 32 Y N -0.776 119.543 120.300 0.032 0.000 2.675 32 Y HA 0.725 5.275 4.550 0.000 0.000 0.328 32 Y C -0.215 175.702 175.900 0.028 0.000 1.092 32 Y CA -1.606 56.511 58.100 0.027 0.000 1.190 32 Y CB 1.435 39.909 38.460 0.024 0.000 1.350 32 Y HN 0.246 nan 8.280 nan 0.000 0.525 33 A N 0.035 122.978 122.820 0.206 0.000 2.330 33 A HA 0.570 4.890 4.320 0.000 0.000 0.303 33 A C -0.286 177.353 177.584 0.092 0.000 1.150 33 A CA -0.058 52.052 52.037 0.121 0.000 0.921 33 A CB -0.294 18.754 19.000 0.081 0.000 1.462 33 A HN 1.076 nan 8.150 nan 0.000 0.388 34 G N 0.381 109.231 108.800 0.083 0.000 3.374 34 G HA2 0.634 4.594 3.960 0.000 0.000 0.200 34 G HA3 0.634 4.594 3.960 0.000 0.000 0.200 34 G C 1.408 176.328 174.900 0.034 0.000 1.801 34 G CA 1.232 46.363 45.100 0.051 0.000 0.842 34 G HN 2.018 nan 8.290 nan 0.000 0.688 35 V N -0.890 119.047 119.914 0.039 0.000 0.732 35 V HA -0.241 3.879 4.120 0.000 0.000 0.093 35 V C 1.452 177.532 176.094 -0.023 0.000 0.993 35 V CA 2.494 64.812 62.300 0.031 0.000 3.114 35 V CB -1.734 30.121 31.823 0.053 0.000 0.354 35 V HN 2.133 nan 8.190 nan 0.000 0.282 36 G N 1.267 110.061 108.800 -0.010 0.000 4.677 36 G HA2 0.508 4.468 3.960 0.000 0.000 0.225 36 G HA3 0.508 4.468 3.960 0.000 0.000 0.225 36 G C -0.677 174.229 174.900 0.010 0.000 0.876 36 G CA 0.224 45.281 45.100 -0.071 0.000 0.652 36 G HN 0.743 nan 8.290 nan 0.000 0.481 37 D N 0.453 120.881 120.400 0.046 0.000 2.437 37 D HA 0.385 5.025 4.640 0.000 0.000 0.259 37 D C 0.241 176.603 176.300 0.103 0.000 1.118 37 D CA -0.370 53.695 54.000 0.107 0.000 1.017 37 D CB 1.842 42.692 40.800 0.084 0.000 1.120 37 D HN -0.036 nan 8.370 nan 0.000 0.541 38 I N 1.540 122.188 120.570 0.130 0.000 2.342 38 I HA 0.263 4.433 4.170 0.000 0.000 0.291 38 I C 0.063 176.217 176.117 0.062 0.000 1.010 38 I CA -0.264 61.102 61.300 0.109 0.000 1.308 38 I CB 0.580 38.651 38.000 0.117 0.000 1.400 38 I HN 0.111 nan 8.210 nan 0.000 0.488 39 I N 5.292 125.889 120.570 0.045 0.000 2.569 39 I HA 0.225 4.395 4.170 0.000 0.000 0.290 39 I C 0.121 176.252 176.117 0.024 0.000 1.088 39 I CA -1.241 60.078 61.300 0.031 0.000 1.047 39 I CB 1.858 39.874 38.000 0.027 0.000 1.237 39 I HN 0.408 nan 8.210 nan 0.000 0.421 40 K N 4.446 124.857 120.400 0.019 0.000 2.436 40 K HA 0.301 4.621 4.320 0.000 0.000 0.282 40 K C -0.707 175.900 176.600 0.012 0.000 1.044 40 K CA 0.354 56.649 56.287 0.014 0.000 1.028 40 K CB 0.168 32.673 32.500 0.009 0.000 0.919 40 K HN 0.448 nan 8.250 nan 0.000 0.474 41 I N 2.160 122.736 120.570 0.011 0.000 3.133 41 I HA 0.462 4.632 4.170 0.000 0.000 0.311 41 I C -0.689 175.432 176.117 0.006 0.000 1.072 41 I CA -0.197 61.108 61.300 0.008 0.000 1.015 41 I CB 2.517 40.521 38.000 0.006 0.000 1.233 41 I HN 0.633 nan 8.210 nan 0.000 0.473 42 T N 4.195 118.752 114.554 0.004 0.000 3.348 42 T HA 0.484 4.834 4.350 0.000 0.000 0.328 42 T C -0.424 174.277 174.700 0.001 0.000 0.913 42 T CA -0.355 61.747 62.100 0.003 0.000 1.043 42 T CB 0.304 69.174 68.868 0.003 0.000 1.021 42 T HN 0.259 nan 8.240 nan 0.000 0.461 43 I N 2.998 123.568 120.570 0.001 0.000 2.683 43 I HA 0.079 4.249 4.170 0.000 0.000 0.286 43 I C 1.264 177.379 176.117 -0.002 0.000 1.175 43 I CA 0.543 61.843 61.300 -0.001 0.000 1.429 43 I CB 0.658 38.658 38.000 -0.000 0.000 1.371 43 I HN 0.577 nan 8.210 nan 0.000 0.569 44 K N 4.016 124.414 120.400 -0.005 0.000 2.438 44 K HA 0.186 4.506 4.320 0.000 0.000 0.206 44 K C 0.807 177.403 176.600 -0.007 0.000 1.081 44 K CA 0.027 56.311 56.287 -0.005 0.000 1.053 44 K CB 0.938 33.435 32.500 -0.004 0.000 0.908 44 K HN 0.603 nan 8.250 nan 0.000 0.556 45 E N 0.356 120.551 120.200 -0.009 0.000 3.312 45 E HA 0.286 4.636 4.350 0.000 0.000 0.178 45 E C -0.739 175.854 176.600 -0.010 0.000 1.204 45 E CA 0.438 56.831 56.400 -0.011 0.000 1.335 45 E CB 0.856 30.546 29.700 -0.016 0.000 1.680 45 E HN 0.132 nan 8.360 nan 0.000 0.503 46 A N 1.086 123.899 122.820 -0.013 0.000 2.439 46 A HA -0.229 4.091 4.320 0.000 0.000 0.686 46 A C -0.177 177.401 177.584 -0.010 0.000 0.142 46 A CA 0.508 52.539 52.037 -0.010 0.000 0.040 46 A CB -1.280 17.718 19.000 -0.004 0.000 3.973 46 A HN 0.378 nan 8.150 nan 0.000 0.548 47 I N 3.858 124.423 120.570 -0.009 0.000 2.662 47 I HA 0.207 4.378 4.170 0.000 0.000 0.291 47 I C -0.183 175.933 176.117 -0.002 0.000 1.046 47 I CA -1.463 59.833 61.300 -0.007 0.000 1.361 47 I CB 1.209 39.206 38.000 -0.005 0.000 1.429 47 I HN 0.753 nan 8.210 nan 0.000 0.558 48 P HA -0.179 nan 4.420 nan 0.000 0.216 48 P C 0.524 177.826 177.300 0.003 0.000 1.157 48 P CA 1.561 64.662 63.100 0.000 0.000 0.880 48 P CB 0.136 31.836 31.700 0.000 0.000 0.791 49 R N -0.403 120.100 120.500 0.005 0.000 2.900 49 R HA 0.445 4.785 4.340 0.000 0.000 0.198 49 R C 0.793 177.099 176.300 0.009 0.000 1.053 49 R CA 0.322 56.426 56.100 0.008 0.000 1.132 49 R CB -1.044 29.262 30.300 0.010 0.000 1.041 49 R HN 0.223 nan 8.270 nan 0.000 0.499 50 G N 0.076 108.884 108.800 0.013 0.000 2.733 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 50 G C -0.136 174.771 174.900 0.012 0.000 1.373 50 G CA -0.399 44.711 45.100 0.015 0.000 0.838 50 G HN 0.355 nan 8.290 nan 0.000 0.588 51 K N -0.642 119.766 120.400 0.013 0.000 2.387 51 K HA 0.379 4.699 4.320 0.000 0.000 0.198 51 K C 0.598 177.204 176.600 0.010 0.000 1.022 51 K CA 0.436 56.730 56.287 0.010 0.000 1.128 51 K CB 0.318 32.824 32.500 0.011 0.000 0.853 51 K HN 0.614 nan 8.250 nan 0.000 0.523 52 V N 3.791 123.711 119.914 0.010 0.000 2.385 52 V HA 0.120 4.240 4.120 0.000 0.000 0.277 52 V C 0.632 176.730 176.094 0.007 0.000 1.012 52 V CA -1.114 61.192 62.300 0.009 0.000 0.832 52 V CB 1.245 33.074 31.823 0.011 0.000 1.028 52 V HN 0.118 nan 8.190 nan 0.000 0.436 53 K N 4.255 124.658 120.400 0.005 0.000 2.943 53 K HA 0.185 4.505 4.320 0.000 0.000 0.332 53 K C -0.160 176.441 176.600 0.002 0.000 1.060 53 K CA -0.149 56.140 56.287 0.003 0.000 1.052 53 K CB 0.222 32.724 32.500 0.003 0.000 1.033 53 K HN 0.430 nan 8.250 nan 0.000 0.440 54 K N -0.468 119.933 120.400 0.001 0.000 2.244 54 K HA 0.387 4.707 4.320 0.000 0.000 0.260 54 K C 0.319 176.919 176.600 0.000 0.000 0.951 54 K CA -0.230 56.057 56.287 -0.000 0.000 0.826 54 K CB 1.089 33.588 32.500 -0.002 0.000 1.108 54 K HN 0.920 nan 8.250 nan 0.000 0.433 55 G N 2.489 111.290 108.800 0.000 0.000 2.255 55 G HA2 -0.158 3.802 3.960 0.000 0.000 0.239 55 G HA3 -0.158 3.802 3.960 0.000 0.000 0.239 55 G C -1.125 173.776 174.900 0.002 0.000 1.083 55 G CA -0.386 44.715 45.100 0.001 0.000 0.826 55 G HN 0.651 nan 8.290 nan 0.000 0.493 56 D N 0.504 120.906 120.400 0.002 0.000 2.441 56 D HA 0.357 4.997 4.640 0.000 0.000 0.231 56 D C 0.599 176.902 176.300 0.004 0.000 1.073 56 D CA -0.353 53.650 54.000 0.003 0.000 0.850 56 D CB 1.964 42.766 40.800 0.004 0.000 1.062 56 D HN 0.089 nan 8.370 nan 0.000 0.524 57 V N 4.642 124.558 119.914 0.004 0.000 2.400 57 V HA 0.080 4.200 4.120 0.000 0.000 0.263 57 V C 0.850 176.947 176.094 0.006 0.000 1.026 57 V CA 0.436 62.739 62.300 0.004 0.000 1.077 57 V CB -0.689 31.136 31.823 0.003 0.000 1.054 57 V HN 0.327 nan 8.190 nan 0.000 0.477 58 L N 4.576 125.804 121.223 0.008 0.000 2.606 58 L HA 0.781 5.121 4.340 0.000 0.000 0.255 58 L C -0.122 176.755 176.870 0.013 0.000 1.501 58 L CA -1.287 53.559 54.840 0.011 0.000 1.593 58 L CB 1.130 43.197 42.059 0.012 0.000 2.049 58 L HN 0.509 nan 8.230 nan 0.000 0.576 59 K N -0.530 119.881 120.400 0.018 0.000 2.495 59 K HA 0.961 5.281 4.320 0.000 0.000 0.268 59 K C -1.295 175.321 176.600 0.027 0.000 1.008 59 K CA -0.879 55.421 56.287 0.023 0.000 0.882 59 K CB 2.617 35.134 32.500 0.028 0.000 1.443 59 K HN 0.680 nan 8.250 nan 0.000 0.447 60 A N 0.062 122.900 122.820 0.030 0.000 2.467 60 A HA 0.661 4.981 4.320 0.000 0.000 0.301 60 A C -1.085 176.512 177.584 0.021 0.000 1.126 60 A CA -0.293 51.758 52.037 0.023 0.000 0.632 60 A CB 0.510 19.513 19.000 0.005 0.000 1.331 60 A HN 0.818 nan 8.150 nan 0.000 0.482 61 V N -2.417 117.484 119.914 -0.022 0.000 3.302 61 V HA 0.944 5.064 4.120 0.000 0.000 0.304 61 V C -0.338 175.703 176.094 -0.089 0.000 1.209 61 V CA -0.661 61.594 62.300 -0.075 0.000 1.032 61 V CB 1.202 32.884 31.823 -0.235 0.000 1.219 61 V HN 1.311 nan 8.190 nan 0.000 0.469 62 V N -0.880 118.957 119.914 -0.128 0.000 2.569 62 V HA 0.552 4.672 4.120 0.000 0.000 0.301 62 V C 0.316 176.302 176.094 -0.180 0.000 1.044 62 V CA -0.189 62.042 62.300 -0.116 0.000 0.874 62 V CB 0.868 32.652 31.823 -0.064 0.000 1.002 62 V HN 0.730 nan 8.190 nan 0.000 0.424 63 V N 2.865 122.653 119.914 -0.211 0.000 2.721 63 V HA 0.298 4.418 4.120 0.000 0.000 0.236 63 V C 0.717 176.508 176.094 -0.505 0.000 1.116 63 V CA 0.430 62.548 62.300 -0.303 0.000 1.148 63 V CB -0.090 31.577 31.823 -0.260 0.000 0.886 63 V HN 0.801 nan 8.190 nan 0.000 0.490 64 R N 1.637 121.854 120.500 -0.472 0.000 2.360 64 R HA 0.606 4.946 4.340 0.000 0.000 0.318 64 R C -0.556 175.633 176.300 -0.185 0.000 0.950 64 R CA 0.186 55.896 56.100 -0.651 0.000 0.837 64 R CB 1.517 31.526 30.300 -0.485 0.000 1.165 64 R HN 0.557 nan 8.270 nan 0.000 0.458 65 T N -1.379 113.175 114.554 0.000 0.000 2.928 65 T HA 0.285 4.635 4.350 0.000 0.000 0.296 65 T C 0.559 175.366 174.700 0.178 0.000 1.000 65 T CA -1.180 60.970 62.100 0.083 0.000 0.989 65 T CB 1.674 70.567 68.868 0.041 0.000 1.005 65 T HN 0.468 nan 8.240 nan 0.000 0.442 66 K N 1.408 121.877 120.400 0.114 0.000 2.228 66 K HA -0.160 4.160 4.320 0.000 0.000 0.205 66 K C 1.862 178.495 176.600 0.055 0.000 1.045 66 K CA 1.411 57.748 56.287 0.084 0.000 0.931 66 K CB -0.130 32.395 32.500 0.042 0.000 0.727 66 K HN 0.609 nan 8.250 nan 0.000 0.458 67 K N 0.497 120.924 120.400 0.045 0.000 2.286 67 K HA -0.092 4.228 4.320 0.000 0.000 0.203 67 K C 0.881 177.499 176.600 0.030 0.000 1.045 67 K CA 0.644 56.940 56.287 0.015 0.000 0.935 67 K CB -0.317 32.183 32.500 0.000 0.000 0.737 67 K HN 0.388 nan 8.250 nan 0.000 0.460 68 G N 0.108 108.956 108.800 0.080 0.000 2.787 68 G HA2 -0.207 3.753 3.960 0.000 0.000 0.685 68 G HA3 -0.207 3.753 3.960 0.000 0.000 0.685 68 G C -0.835 174.120 174.900 0.092 0.000 1.437 68 G CA -0.713 44.427 45.100 0.066 0.000 0.872 68 G HN 0.035 nan 8.290 nan 0.000 0.566 69 V N 1.427 121.391 119.914 0.083 0.000 2.668 69 V HA 0.855 4.975 4.120 0.000 0.000 0.304 69 V C 0.323 176.442 176.094 0.041 0.000 1.071 69 V CA -0.106 62.249 62.300 0.093 0.000 0.894 69 V CB 1.661 33.589 31.823 0.176 0.000 1.008 69 V HN 1.396 nan 8.190 nan 0.000 0.425 70 R N 3.680 124.199 120.500 0.031 0.000 2.869 70 R HA 0.962 5.302 4.340 0.000 0.000 0.263 70 R C -0.761 175.552 176.300 0.023 0.000 1.066 70 R CA -0.942 55.167 56.100 0.015 0.000 0.960 70 R CB 2.233 32.534 30.300 0.002 0.000 1.221 70 R HN 0.465 nan 8.270 nan 0.000 0.474 71 R N -1.077 119.432 120.500 0.016 0.000 3.616 71 R HA 0.320 4.660 4.340 0.000 0.000 0.259 71 R C -2.432 173.876 176.300 0.012 0.000 0.945 71 R CA -1.319 54.792 56.100 0.018 0.000 0.783 71 R CB -0.579 29.736 30.300 0.026 0.000 1.716 71 R HN 0.595 nan 8.270 nan 0.000 0.411 72 P HA -0.322 nan 4.420 nan 0.000 0.264 72 P C 0.384 177.687 177.300 0.005 0.000 0.824 72 P CA 2.437 65.542 63.100 0.009 0.000 1.073 72 P CB -0.596 31.110 31.700 0.010 0.000 0.839 73 D N -0.924 119.478 120.400 0.003 0.000 2.242 73 D HA -0.170 4.470 4.640 0.000 0.000 0.190 73 D C 1.550 177.849 176.300 -0.002 0.000 1.012 73 D CA 2.905 56.904 54.000 -0.001 0.000 0.875 73 D CB -1.203 39.595 40.800 -0.003 0.000 0.922 73 D HN 0.812 nan 8.370 nan 0.000 0.448 74 G N -1.146 107.653 108.800 -0.002 0.000 2.380 74 G HA2 -0.210 3.751 3.960 0.000 0.000 0.197 74 G HA3 -0.210 3.751 3.960 0.000 0.000 0.197 74 G C 0.418 175.312 174.900 -0.010 0.000 1.001 74 G CA 0.407 45.505 45.100 -0.004 0.000 0.668 74 G HN 1.013 nan 8.290 nan 0.000 0.483 75 S N -0.146 115.545 115.700 -0.014 0.000 2.569 75 S HA 0.543 5.013 4.470 0.000 0.000 0.274 75 S C 0.256 174.837 174.600 -0.031 0.000 1.353 75 S CA 0.469 58.654 58.200 -0.024 0.000 1.023 75 S CB 1.948 65.132 63.200 -0.026 0.000 0.876 75 S HN 1.303 nan 8.310 nan 0.000 0.540 76 V N 1.408 121.293 119.914 -0.049 0.000 2.962 76 V HA 0.477 4.597 4.120 0.000 0.000 0.313 76 V C -0.292 175.726 176.094 -0.126 0.000 1.099 76 V CA -0.941 61.320 62.300 -0.065 0.000 0.971 76 V CB 1.801 33.591 31.823 -0.054 0.000 1.028 76 V HN 0.904 nan 8.190 nan 0.000 0.430 77 I N 3.323 123.785 120.570 -0.180 0.000 2.412 77 I HA 0.431 4.601 4.170 0.000 0.000 0.279 77 I C 0.297 176.035 176.117 -0.632 0.000 1.063 77 I CA -0.198 60.855 61.300 -0.412 0.000 1.193 77 I CB 0.580 38.326 38.000 -0.424 0.000 1.370 77 I HN 0.545 nan 8.210 nan 0.000 0.479 78 R N 6.828 127.054 120.500 -0.456 0.000 2.196 78 R HA 0.378 4.718 4.340 0.000 0.000 0.340 78 R C -1.540 174.555 176.300 -0.341 0.000 1.043 78 R CA -0.385 55.538 56.100 -0.296 0.000 0.883 78 R CB 0.478 30.702 30.300 -0.127 0.000 1.078 78 R HN 0.237 nan 8.270 nan 0.000 0.462 79 F N 4.165 124.110 119.950 -0.009 0.000 2.385 79 F HA 0.164 4.691 4.527 -0.000 0.000 0.360 79 F C 0.428 176.222 175.800 -0.009 0.000 1.122 79 F CA -1.493 56.503 58.000 -0.008 0.000 1.090 79 F CB 1.177 40.173 39.000 -0.007 0.000 1.150 79 F HN 0.461 nan 8.300 nan 0.000 0.472 80 D N 1.857 122.339 120.400 0.137 0.000 2.508 80 D HA 0.458 5.098 4.640 0.000 0.000 0.224 80 D C 0.325 176.670 176.300 0.076 0.000 1.171 80 D CA -0.003 54.046 54.000 0.081 0.000 1.006 80 D CB 0.481 41.305 40.800 0.039 0.000 1.073 80 D HN 0.695 nan 8.370 nan 0.000 0.513 81 G N 0.747 109.594 108.800 0.079 0.000 2.494 81 G HA2 0.331 4.291 3.960 0.000 0.000 0.308 81 G HA3 0.331 4.291 3.960 0.000 0.000 0.308 81 G C -1.477 173.436 174.900 0.022 0.000 1.263 81 G CA -0.945 44.179 45.100 0.040 0.000 0.840 81 G HN 0.246 nan 8.290 nan 0.000 0.479 82 N N 0.417 119.112 118.700 -0.008 0.000 2.827 82 N HA 0.478 5.218 4.740 0.000 0.000 0.240 82 N C -0.296 175.187 175.510 -0.044 0.000 1.352 82 N CA -0.132 52.904 53.050 -0.022 0.000 0.760 82 N CB 1.638 40.120 38.487 -0.009 0.000 1.426 82 N HN 0.874 nan 8.380 nan 0.000 0.561 83 A N 0.246 123.019 122.820 -0.078 0.000 2.388 83 A HA 0.460 4.780 4.320 0.000 0.000 0.257 83 A C 0.743 178.282 177.584 -0.075 0.000 1.095 83 A CA -0.191 51.795 52.037 -0.086 0.000 0.791 83 A CB 0.576 19.495 19.000 -0.136 0.000 1.029 83 A HN 0.713 nan 8.150 nan 0.000 0.489 84 C N -0.442 118.825 119.300 -0.055 0.000 3.215 84 C HA 0.449 4.909 4.460 0.000 0.000 0.208 84 C C 0.354 175.314 174.990 -0.050 0.000 2.291 84 C CA 0.963 59.955 59.018 -0.045 0.000 1.285 84 C CB -0.350 27.376 27.740 -0.025 0.000 1.320 84 C HN 1.082 nan 8.230 nan 0.000 0.759 85 V N 2.460 122.358 119.914 -0.027 0.000 5.149 85 V HA -0.139 3.981 4.120 0.000 0.000 0.365 85 V C -0.310 175.778 176.094 -0.010 0.000 0.607 85 V CA -0.089 62.200 62.300 -0.019 0.000 1.433 85 V CB -2.165 29.626 31.823 -0.053 0.000 1.723 85 V HN 0.531 nan 8.190 nan 0.000 0.491 86 L N 3.428 124.654 121.223 0.005 0.000 2.503 86 L HA 0.424 4.764 4.340 0.000 0.000 0.287 86 L C 0.359 177.242 176.870 0.021 0.000 1.252 86 L CA 0.391 55.239 54.840 0.013 0.000 0.835 86 L CB 0.068 42.136 42.059 0.015 0.000 1.099 86 L HN 0.526 nan 8.230 nan 0.000 0.516 87 L N 0.545 121.785 121.223 0.029 0.000 2.388 87 L HA 0.404 4.744 4.340 0.000 0.000 0.264 87 L C -0.267 176.622 176.870 0.032 0.000 0.998 87 L CA -1.101 53.763 54.840 0.040 0.000 0.817 87 L CB 1.537 43.635 42.059 0.064 0.000 1.338 87 L HN 0.586 nan 8.230 nan 0.000 0.414 88 N N 2.057 120.774 118.700 0.029 0.000 2.454 88 N HA -0.073 4.667 4.740 0.000 0.000 0.285 88 N C 0.430 175.953 175.510 0.021 0.000 1.233 88 N CA 0.232 53.295 53.050 0.022 0.000 1.036 88 N CB 0.039 38.537 38.487 0.018 0.000 1.423 88 N HN 0.878 nan 8.380 nan 0.000 0.495 89 N N 3.529 122.241 118.700 0.020 0.000 0.965 89 N HA -0.371 4.369 4.740 0.000 0.000 0.154 89 N C 1.040 176.559 175.510 0.016 0.000 0.260 89 N CA 2.594 55.655 53.050 0.018 0.000 0.952 89 N CB -0.606 37.889 38.487 0.013 0.000 1.670 89 N HN 0.799 nan 8.380 nan 0.000 0.650 90 N N -0.056 118.650 118.700 0.010 0.000 2.443 90 N HA -0.066 4.674 4.740 0.000 0.000 0.184 90 N C 0.394 175.907 175.510 0.005 0.000 1.037 90 N CA 0.943 53.997 53.050 0.006 0.000 0.896 90 N CB -0.507 37.982 38.487 0.003 0.000 0.959 90 N HN 0.133 nan 8.380 nan 0.000 0.442 91 S N 1.044 116.749 115.700 0.008 0.000 2.526 91 S HA 0.072 4.542 4.470 0.000 0.000 0.247 91 S C -0.555 174.051 174.600 0.010 0.000 1.076 91 S CA -0.551 57.652 58.200 0.007 0.000 1.105 91 S CB -0.121 63.084 63.200 0.007 0.000 0.793 91 S HN 0.169 nan 8.310 nan 0.000 0.458 92 E N 2.919 123.126 120.200 0.012 0.000 1.414 92 E HA -0.198 4.152 4.350 0.000 0.000 0.351 92 E C 0.103 176.719 176.600 0.027 0.000 0.578 92 E CA 1.103 57.514 56.400 0.019 0.000 1.318 92 E CB -0.408 29.293 29.700 0.001 0.000 0.433 92 E HN 0.472 nan 8.360 nan 0.000 0.382 93 Q N 2.106 121.934 119.800 0.047 0.000 2.766 93 Q HA 0.126 4.466 4.340 0.000 0.000 0.240 93 Q C -2.806 173.231 176.000 0.062 0.000 0.993 93 Q CA -1.294 54.543 55.803 0.057 0.000 1.006 93 Q CB 2.202 30.960 28.738 0.034 0.000 1.804 93 Q HN 0.102 nan 8.270 nan 0.000 0.464 94 P HA 0.079 nan 4.420 nan 0.000 0.263 94 P C 0.149 177.469 177.300 0.032 0.000 1.247 94 P CA 0.163 63.295 63.100 0.053 0.000 0.876 94 P CB -0.131 31.599 31.700 0.050 0.000 0.928 95 I N 3.012 123.599 120.570 0.028 0.000 2.588 95 I HA 0.426 4.596 4.170 0.000 0.000 0.283 95 I C 0.514 176.643 176.117 0.020 0.000 1.119 95 I CA 1.183 62.496 61.300 0.022 0.000 1.419 95 I CB 0.041 38.054 38.000 0.021 0.000 1.394 95 I HN 0.659 nan 8.210 nan 0.000 0.562 96 G N 4.088 112.897 108.800 0.016 0.000 2.354 96 G HA2 -0.071 3.889 3.960 0.000 0.000 0.582 96 G HA3 -0.071 3.889 3.960 0.000 0.000 0.582 96 G C -0.111 174.789 174.900 0.001 0.000 1.316 96 G CA -0.061 45.047 45.100 0.014 0.000 0.995 96 G HN 0.828 nan 8.290 nan 0.000 0.573 97 T N -1.882 112.666 114.554 -0.009 0.000 3.252 97 T HA 0.435 4.785 4.350 0.000 0.000 0.233 97 T C 1.176 175.841 174.700 -0.059 0.000 0.975 97 T CA 1.455 63.537 62.100 -0.029 0.000 1.318 97 T CB -0.007 68.843 68.868 -0.030 0.000 1.014 97 T HN 1.151 nan 8.240 nan 0.000 0.418 98 R N 0.993 121.431 120.500 -0.104 0.000 2.893 98 R HA 0.748 5.088 4.340 0.000 0.000 0.245 98 R C -1.578 174.604 176.300 -0.197 0.000 1.192 98 R CA -0.900 55.094 56.100 -0.177 0.000 1.077 98 R CB 0.373 30.503 30.300 -0.284 0.000 1.253 98 R HN 0.352 nan 8.270 nan 0.000 0.505 99 I N 0.378 120.807 120.570 -0.234 0.000 2.608 99 I HA 0.384 4.554 4.170 0.000 0.000 0.295 99 I C -0.565 175.412 176.117 -0.233 0.000 1.049 99 I CA -0.673 60.540 61.300 -0.145 0.000 1.063 99 I CB 1.587 39.547 38.000 -0.067 0.000 1.248 99 I HN 0.444 nan 8.210 nan 0.000 0.424 100 F N 2.424 122.354 119.950 -0.033 0.000 2.375 100 F HA 0.706 5.233 4.527 0.000 0.000 0.317 100 F C 1.421 177.202 175.800 -0.032 0.000 1.124 100 F CA 0.308 58.291 58.000 -0.027 0.000 1.050 100 F CB 0.359 39.345 39.000 -0.023 0.000 1.314 100 F HN 0.718 nan 8.300 nan 0.000 0.511 101 G N 1.007 109.927 108.800 0.200 0.000 2.606 101 G HA2 -0.214 3.746 3.960 0.000 0.000 0.285 101 G HA3 -0.214 3.746 3.960 0.000 0.000 0.285 101 G C -2.667 172.263 174.900 0.050 0.000 1.311 101 G CA -0.620 44.542 45.100 0.104 0.000 0.922 101 G HN 0.556 nan 8.290 nan 0.000 0.559 102 P HA 0.572 nan 4.420 nan 0.000 0.289 102 P C 0.150 177.426 177.300 -0.039 0.000 1.299 102 P CA 0.754 63.878 63.100 0.040 0.000 0.766 102 P CB 1.266 33.045 31.700 0.130 0.000 1.226 103 V N -5.151 114.744 119.914 -0.030 0.000 3.112 103 V HA 0.727 4.847 4.120 0.000 0.000 0.310 103 V C -0.541 175.527 176.094 -0.044 0.000 1.364 103 V CA -0.847 61.389 62.300 -0.107 0.000 1.058 103 V CB 0.962 32.739 31.823 -0.076 0.000 1.079 103 V HN 0.708 nan 8.190 nan 0.000 0.463 104 T N -0.908 113.606 114.554 -0.065 0.000 2.895 104 T HA 0.514 4.864 4.350 0.000 0.000 0.283 104 T C 0.882 175.606 174.700 0.041 0.000 1.014 104 T CA -0.206 61.918 62.100 0.041 0.000 1.037 104 T CB 1.714 70.592 68.868 0.016 0.000 1.006 104 T HN 1.083 nan 8.240 nan 0.000 0.468 105 R N 0.706 121.250 120.500 0.073 0.000 2.189 105 R HA -0.023 4.317 4.340 0.000 0.000 0.223 105 R C 0.641 176.972 176.300 0.053 0.000 1.092 105 R CA 1.046 57.179 56.100 0.056 0.000 0.989 105 R CB -0.388 29.946 30.300 0.057 0.000 0.876 105 R HN 0.567 nan 8.270 nan 0.000 0.457 106 E N 1.106 121.340 120.200 0.057 0.000 2.385 106 E HA -0.031 4.319 4.350 0.000 0.000 0.194 106 E C 1.539 178.182 176.600 0.070 0.000 1.013 106 E CA 0.182 56.620 56.400 0.064 0.000 0.866 106 E CB -0.045 29.695 29.700 0.067 0.000 0.832 106 E HN 0.178 nan 8.360 nan 0.000 0.500 107 L N 1.365 122.602 121.223 0.023 0.000 2.275 107 L HA -0.031 4.309 4.340 0.000 0.000 0.215 107 L C 1.800 178.698 176.870 0.047 0.000 1.119 107 L CA 1.404 56.221 54.840 -0.039 0.000 0.790 107 L CB -0.205 41.775 42.059 -0.131 0.000 0.919 107 L HN -0.007 nan 8.230 nan 0.000 0.443 108 R N 0.222 120.763 120.500 0.068 0.000 2.346 108 R HA 0.070 4.410 4.340 0.000 0.000 0.199 108 R C 0.247 176.628 176.300 0.136 0.000 1.015 108 R CA 0.604 56.757 56.100 0.088 0.000 1.058 108 R CB -1.280 29.053 30.300 0.056 0.000 0.921 108 R HN 0.494 nan 8.270 nan 0.000 0.475 109 S N 1.314 117.136 115.700 0.204 0.000 2.673 109 S HA -0.070 4.400 4.470 0.000 0.000 0.308 109 S C 0.249 174.926 174.600 0.128 0.000 1.246 109 S CA 0.012 58.326 58.200 0.189 0.000 1.077 109 S CB 0.554 63.920 63.200 0.276 0.000 0.814 109 S HN 0.484 nan 8.310 nan 0.000 0.503 110 E N 3.572 123.801 120.200 0.048 0.000 2.686 110 E HA -0.361 3.989 4.350 0.000 0.000 0.240 110 E C 1.620 178.210 176.600 -0.017 0.000 0.925 110 E CA 2.408 58.812 56.400 0.008 0.000 1.203 110 E CB -0.557 29.131 29.700 -0.021 0.000 1.211 110 E HN 0.788 nan 8.360 nan 0.000 0.506 111 K N -0.238 120.096 120.400 -0.110 0.000 2.173 111 K HA -0.199 4.121 4.320 0.000 0.000 0.207 111 K C 2.103 178.630 176.600 -0.123 0.000 1.046 111 K CA 1.697 57.885 56.287 -0.164 0.000 0.929 111 K CB -0.381 31.951 32.500 -0.280 0.000 0.720 111 K HN 0.112 nan 8.250 nan 0.000 0.453 112 F N 0.034 119.983 119.950 -0.001 0.000 1.990 112 F HA -0.235 4.292 4.527 0.000 0.000 0.293 112 F C 2.237 178.034 175.800 -0.004 0.000 1.216 112 F CA 0.630 58.628 58.000 -0.003 0.000 1.155 112 F CB -0.137 38.861 39.000 -0.004 0.000 0.979 112 F HN -0.105 nan 8.300 nan 0.000 0.487 113 M N -0.590 119.154 119.600 0.241 0.000 2.778 113 M HA -0.443 4.037 4.480 0.000 0.000 0.137 113 M C 1.641 177.986 176.300 0.075 0.000 0.710 113 M CA 2.215 57.585 55.300 0.115 0.000 0.524 113 M CB -1.672 30.972 32.600 0.074 0.000 1.945 113 M HN 0.249 nan 8.290 nan 0.000 0.254 114 K N 0.669 121.115 120.400 0.077 0.000 1.988 114 K HA -0.110 4.210 4.320 0.000 0.000 0.221 114 K C 1.768 178.380 176.600 0.020 0.000 1.053 114 K CA 2.629 58.941 56.287 0.042 0.000 0.959 114 K CB -0.992 31.536 32.500 0.046 0.000 0.728 114 K HN 0.631 nan 8.250 nan 0.000 0.447 115 I N 0.872 121.451 120.570 0.014 0.000 2.181 115 I HA -0.298 3.872 4.170 0.000 0.000 0.247 115 I C 2.073 178.170 176.117 -0.033 0.000 1.081 115 I CA 2.088 63.373 61.300 -0.026 0.000 1.340 115 I CB -0.202 37.757 38.000 -0.068 0.000 1.036 115 I HN 0.512 nan 8.210 nan 0.000 0.417 116 I N -1.571 118.988 120.570 -0.018 0.000 2.756 116 I HA -0.163 4.007 4.170 0.000 0.000 0.262 116 I C 2.293 178.403 176.117 -0.011 0.000 1.225 116 I CA 1.555 62.846 61.300 -0.016 0.000 1.472 116 I CB -0.422 37.579 38.000 0.002 0.000 1.094 116 I HN 0.200 nan 8.210 nan 0.000 0.454 117 S N 0.298 115.993 115.700 -0.008 0.000 2.555 117 S HA 0.140 4.610 4.470 0.000 0.000 0.230 117 S C 0.665 175.251 174.600 -0.024 0.000 0.978 117 S CA 0.308 58.502 58.200 -0.010 0.000 0.934 117 S CB -0.439 62.757 63.200 -0.005 0.000 0.766 117 S HN 0.449 nan 8.310 nan 0.000 0.533 118 L N -0.979 120.222 121.223 -0.035 0.000 2.225 118 L HA 0.775 5.115 4.340 0.000 0.000 0.257 118 L C 0.840 177.676 176.870 -0.057 0.000 1.101 118 L CA -0.388 54.418 54.840 -0.056 0.000 1.073 118 L CB -0.458 41.556 42.059 -0.076 0.000 1.627 118 L HN -0.063 nan 8.230 nan 0.000 0.518 119 A N -1.159 121.611 122.820 -0.083 0.000 2.610 119 A HA -0.111 4.209 4.320 0.000 0.000 0.299 119 A C -1.981 175.584 177.584 -0.032 0.000 1.487 119 A CA -0.303 51.695 52.037 -0.064 0.000 0.743 119 A CB -2.531 16.440 19.000 -0.048 0.000 1.070 119 A HN 0.493 nan 8.150 nan 0.000 0.439 120 P HA 0.114 nan 4.420 nan 0.000 0.170 120 P C -0.039 177.263 177.300 0.004 0.000 0.837 120 P CA 1.512 64.603 63.100 -0.015 0.000 1.279 120 P CB -0.327 31.362 31.700 -0.019 0.000 1.424 121 E N 0.612 120.819 120.200 0.011 0.000 3.386 121 E HA 0.206 4.556 4.350 0.000 0.000 0.370 121 E C -0.758 175.866 176.600 0.040 0.000 1.006 121 E CA -0.591 55.827 56.400 0.030 0.000 0.812 121 E CB 1.132 30.858 29.700 0.043 0.000 1.301 121 E HN -0.059 nan 8.360 nan 0.000 0.460 122 V N 0.000 119.940 119.914 0.044 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.331 62.300 0.053 0.000 1.235 122 V CB 0.000 31.880 31.823 0.095 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556