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 2qbc_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 0.000 176.171 176.117 0.090 0.000 1.063 2 I CA 0.000 61.348 61.300 0.080 0.000 1.566 2 I CB 0.000 38.026 38.000 0.043 0.000 1.214 3 Q N 3.051 122.944 119.800 0.155 0.000 2.873 3 Q HA -0.111 4.229 4.340 0.000 0.000 0.029 3 Q C -0.592 175.458 176.000 0.083 0.000 1.603 3 Q CA 0.695 56.594 55.803 0.160 0.000 0.223 3 Q CB 0.442 29.281 28.738 0.168 0.000 2.716 3 Q HN 0.637 nan 8.270 nan 0.000 0.315 4 E N 1.929 122.173 120.200 0.073 0.000 2.478 4 E HA -0.107 4.243 4.350 0.000 0.000 0.262 4 E C 0.783 177.402 176.600 0.032 0.000 1.243 4 E CA 0.682 57.108 56.400 0.043 0.000 1.039 4 E CB 0.148 29.871 29.700 0.038 0.000 0.983 4 E HN 0.590 nan 8.360 nan 0.000 0.479 5 Q N -1.183 118.629 119.800 0.020 0.000 1.548 5 Q HA -0.260 4.080 4.340 0.000 0.000 0.362 5 Q C -0.284 175.721 176.000 0.009 0.000 0.909 5 Q CA 1.721 57.531 55.803 0.012 0.000 0.779 5 Q CB -2.092 26.653 28.738 0.011 0.000 3.939 5 Q HN 0.844 nan 8.270 nan 0.000 0.634 6 T N -0.101 114.456 114.554 0.004 0.000 0.542 6 T HA -0.128 4.222 4.350 0.000 0.000 0.774 6 T C -0.320 174.378 174.700 -0.004 0.000 0.992 6 T CA 0.885 62.984 62.100 -0.000 0.000 4.076 6 T CB -0.309 68.561 68.868 0.003 0.000 2.303 6 T HN 0.415 nan 8.240 nan 0.000 0.398 7 M N 2.984 122.579 119.600 -0.008 0.000 2.114 7 M HA 0.477 4.957 4.480 0.000 0.000 0.332 7 M C -0.752 175.539 176.300 -0.016 0.000 1.014 7 M CA -0.613 54.680 55.300 -0.012 0.000 0.956 7 M CB 0.950 33.542 32.600 -0.014 0.000 1.551 7 M HN 0.470 nan 8.290 nan 0.000 0.427 8 L N 3.901 125.113 121.223 -0.019 0.000 2.329 8 L HA 0.495 4.835 4.340 0.000 0.000 0.279 8 L C 0.555 177.404 176.870 -0.034 0.000 1.014 8 L CA -0.412 54.413 54.840 -0.026 0.000 0.814 8 L CB 0.798 42.842 42.059 -0.026 0.000 1.257 8 L HN 0.519 nan 8.230 nan 0.000 0.424 9 N N 0.939 119.614 118.700 -0.041 0.000 2.482 9 N HA 0.244 4.984 4.740 0.000 0.000 0.260 9 N C -0.751 174.726 175.510 -0.056 0.000 1.236 9 N CA -0.424 52.594 53.050 -0.053 0.000 0.938 9 N CB 1.717 40.168 38.487 -0.059 0.000 1.128 9 N HN 0.258 nan 8.380 nan 0.000 0.448 10 V N 1.396 121.273 119.914 -0.062 0.000 2.408 10 V HA 0.176 4.296 4.120 0.000 0.000 0.267 10 V C 1.236 177.310 176.094 -0.034 0.000 1.047 10 V CA -0.419 61.853 62.300 -0.046 0.000 0.937 10 V CB 0.588 32.387 31.823 -0.041 0.000 0.999 10 V HN 0.805 nan 8.190 nan 0.000 0.472 11 A N 3.803 126.628 122.820 0.008 0.000 2.238 11 A HA 0.173 4.493 4.320 0.000 0.000 0.208 11 A C 0.681 178.447 177.584 0.305 0.000 1.177 11 A CA 0.595 52.685 52.037 0.088 0.000 0.804 11 A CB -0.593 18.412 19.000 0.007 0.000 0.823 11 A HN 0.989 nan 8.150 nan 0.000 0.482 12 D N -1.817 118.736 120.400 0.255 0.000 2.493 12 D HA 0.450 5.090 4.640 0.000 0.000 0.239 12 D C -0.285 176.277 176.300 0.436 0.000 1.049 12 D CA -0.754 53.457 54.000 0.351 0.000 1.008 12 D CB 0.377 41.246 40.800 0.115 0.000 1.398 12 D HN 0.204 nan 8.370 nan 0.000 0.513 13 N N -0.349 118.658 118.700 0.511 0.000 2.379 13 N HA 0.388 5.128 4.740 0.000 0.000 0.260 13 N C -0.910 174.680 175.510 0.133 0.000 1.254 13 N CA -0.015 53.242 53.050 0.346 0.000 0.958 13 N CB 0.574 39.279 38.487 0.364 0.000 1.208 13 N HN 0.990 nan 8.380 nan 0.000 0.532 14 S N -2.774 112.975 115.700 0.081 0.000 3.030 14 S HA 0.057 4.527 4.470 0.000 0.000 0.855 14 S C 0.646 175.258 174.600 0.020 0.000 0.973 14 S CA 0.315 58.539 58.200 0.040 0.000 1.342 14 S CB -2.034 61.188 63.200 0.037 0.000 0.961 14 S HN 2.355 nan 8.310 nan 0.000 0.275 15 G N 2.166 110.968 108.800 0.004 0.000 2.323 15 G HA2 0.143 4.103 3.960 0.000 0.000 0.292 15 G HA3 0.143 4.103 3.960 0.000 0.000 0.292 15 G C 0.891 175.781 174.900 -0.017 0.000 1.040 15 G CA 0.931 46.027 45.100 -0.006 0.000 0.942 15 G HN 2.349 nan 8.290 nan 0.000 0.506 16 A N -0.156 122.645 122.820 -0.031 0.000 2.238 16 A HA 0.734 5.054 4.320 0.000 0.000 0.276 16 A C 1.432 178.979 177.584 -0.061 0.000 1.464 16 A CA 1.287 53.286 52.037 -0.063 0.000 0.835 16 A CB 0.066 19.000 19.000 -0.110 0.000 1.277 16 A HN 1.529 nan 8.150 nan 0.000 0.534 17 R N -2.438 118.014 120.500 -0.081 0.000 3.511 17 R HA -0.151 4.189 4.340 0.000 0.000 0.611 17 R C -0.356 175.915 176.300 -0.049 0.000 0.244 17 R CA 0.995 57.056 56.100 -0.065 0.000 1.881 17 R CB -0.648 29.620 30.300 -0.053 0.000 0.917 17 R HN 0.878 nan 8.270 nan 0.000 0.604 18 R N 0.165 120.640 120.500 -0.042 0.000 2.466 18 R HA 0.040 4.380 4.340 0.000 0.000 0.280 18 R C 0.441 176.725 176.300 -0.027 0.000 0.926 18 R CA 1.053 57.134 56.100 -0.032 0.000 1.127 18 R CB -0.113 30.171 30.300 -0.027 0.000 0.871 18 R HN 0.461 nan 8.270 nan 0.000 0.421 19 V N 0.496 120.396 119.914 -0.024 0.000 2.777 19 V HA 0.427 4.547 4.120 0.000 0.000 0.306 19 V C -0.342 175.743 176.094 -0.015 0.000 1.112 19 V CA -1.140 61.149 62.300 -0.018 0.000 0.917 19 V CB 2.019 33.831 31.823 -0.020 0.000 1.018 19 V HN 0.761 nan 8.190 nan 0.000 0.426 20 M N 4.658 124.252 119.600 -0.010 0.000 2.277 20 M HA 0.568 5.048 4.480 0.000 0.000 0.350 20 M C -0.100 176.199 176.300 -0.003 0.000 1.180 20 M CA -0.331 54.965 55.300 -0.006 0.000 1.103 20 M CB 1.244 33.841 32.600 -0.004 0.000 1.577 20 M HN 1.101 nan 8.290 nan 0.000 0.459 21 C N 7.157 126.458 119.300 0.001 0.000 2.394 21 C HA 0.403 4.863 4.460 0.000 0.000 0.362 21 C C 1.210 176.205 174.990 0.010 0.000 1.268 21 C CA -0.623 58.399 59.018 0.006 0.000 1.828 21 C CB -1.476 26.271 27.740 0.012 0.000 2.442 21 C HN 0.973 nan 8.230 nan 0.000 0.549 22 I N 1.767 122.342 120.570 0.008 0.000 3.928 22 I HA 0.522 4.692 4.170 0.000 0.000 0.335 22 I C 0.016 176.139 176.117 0.009 0.000 1.325 22 I CA 0.043 61.348 61.300 0.008 0.000 1.107 22 I CB -0.469 37.533 38.000 0.004 0.000 1.014 22 I HN 0.521 nan 8.210 nan 0.000 0.400 23 K N 0.202 120.610 120.400 0.013 0.000 2.653 23 K HA 0.426 4.746 4.320 0.000 0.000 0.274 23 K C -1.779 174.832 176.600 0.018 0.000 0.974 23 K CA -0.399 55.895 56.287 0.012 0.000 0.868 23 K CB 1.993 34.496 32.500 0.004 0.000 1.408 23 K HN -0.133 nan 8.250 nan 0.000 0.397 24 V N 5.023 124.948 119.914 0.018 0.000 2.257 24 V HA 0.391 4.511 4.120 0.000 0.000 0.269 24 V C -0.161 175.941 176.094 0.014 0.000 1.040 24 V CA -0.771 61.543 62.300 0.024 0.000 0.813 24 V CB 0.412 32.255 31.823 0.034 0.000 1.065 24 V HN 0.572 nan 8.190 nan 0.000 0.457 25 L N 3.740 124.974 121.223 0.018 0.000 2.456 25 L HA 0.591 4.931 4.340 0.000 0.000 0.272 25 L C 1.171 178.052 176.870 0.018 0.000 1.189 25 L CA 0.878 55.727 54.840 0.015 0.000 0.846 25 L CB 0.411 42.484 42.059 0.023 0.000 1.111 25 L HN 0.814 nan 8.230 nan 0.000 0.475 26 G N 0.873 109.679 108.800 0.010 0.000 2.244 26 G HA2 0.409 4.369 3.960 0.000 0.000 0.163 26 G HA3 0.409 4.369 3.960 0.000 0.000 0.163 26 G C 0.057 174.959 174.900 0.003 0.000 1.064 26 G CA -0.239 44.867 45.100 0.010 0.000 0.757 26 G HN 1.278 nan 8.290 nan 0.000 0.484 27 G N -1.095 107.703 108.800 -0.003 0.000 2.541 27 G HA2 0.414 4.374 3.960 0.000 0.000 0.686 27 G HA3 0.414 4.374 3.960 0.000 0.000 0.686 27 G C -0.079 174.812 174.900 -0.015 0.000 1.286 27 G CA 0.299 45.397 45.100 -0.003 0.000 0.894 27 G HN 1.767 nan 8.290 nan 0.000 0.575 28 S N -0.209 115.486 115.700 -0.008 0.000 2.584 28 S HA 0.534 5.004 4.470 0.000 0.000 0.273 28 S C 1.302 175.913 174.600 0.018 0.000 1.311 28 S CA 0.805 58.971 58.200 -0.057 0.000 1.034 28 S CB 0.036 63.217 63.200 -0.033 0.000 0.939 28 S HN 1.442 nan 8.310 nan 0.000 0.513 29 H N 0.163 119.218 119.070 -0.026 0.000 3.366 29 H HA -0.155 4.401 4.556 0.000 0.000 0.233 29 H C 0.497 175.787 175.328 -0.065 0.000 1.102 29 H CA 1.136 57.161 56.048 -0.038 0.000 1.184 29 H CB -1.009 28.731 29.762 -0.037 0.000 1.216 29 H HN 0.630 nan 8.280 nan 0.000 0.317 30 R N 2.439 122.947 120.500 0.014 0.000 2.633 30 R HA -0.061 4.279 4.340 0.000 0.000 0.357 30 R C 1.273 177.523 176.300 -0.083 0.000 0.923 30 R CA -0.049 56.029 56.100 -0.037 0.000 1.046 30 R CB 0.315 30.601 30.300 -0.024 0.000 0.924 30 R HN 0.168 nan 8.270 nan 0.000 0.413 31 R N 3.320 123.694 120.500 -0.209 0.000 2.221 31 R HA -0.170 4.170 4.340 0.000 0.000 0.215 31 R C 0.382 176.547 176.300 -0.226 0.000 1.092 31 R CA 1.818 57.688 56.100 -0.384 0.000 0.858 31 R CB -0.773 28.919 30.300 -1.014 0.000 0.791 31 R HN 0.486 nan 8.270 nan 0.000 0.442 32 Y N -1.745 118.572 120.300 0.029 0.000 2.631 32 Y HA 0.732 5.282 4.550 0.000 0.000 0.328 32 Y C -0.207 175.709 175.900 0.027 0.000 1.118 32 Y CA -1.873 56.242 58.100 0.025 0.000 1.206 32 Y CB 0.966 39.440 38.460 0.024 0.000 1.337 32 Y HN 0.311 nan 8.280 nan 0.000 0.515 33 A N -0.217 122.720 122.820 0.195 0.000 2.437 33 A HA 0.802 5.122 4.320 0.000 0.000 0.293 33 A C -0.311 177.336 177.584 0.105 0.000 1.038 33 A CA 0.115 52.221 52.037 0.116 0.000 0.708 33 A CB 0.990 20.037 19.000 0.078 0.000 1.251 33 A HN 1.145 nan 8.150 nan 0.000 0.409 34 G N -0.084 108.773 108.800 0.096 0.000 3.253 34 G HA2 0.734 4.694 3.960 0.000 0.000 0.175 34 G HA3 0.734 4.694 3.960 0.000 0.000 0.175 34 G C 1.035 175.979 174.900 0.073 0.000 1.098 34 G CA 0.797 45.944 45.100 0.080 0.000 0.790 34 G HN 2.152 nan 8.290 nan 0.000 0.648 35 V N -1.534 118.430 119.914 0.084 0.000 0.667 35 V HA -0.218 3.902 4.120 0.000 0.000 0.092 35 V C 1.299 177.434 176.094 0.067 0.000 1.130 35 V CA 2.484 64.839 62.300 0.091 0.000 3.175 35 V CB -1.695 30.184 31.823 0.093 0.000 0.378 35 V HN 2.441 nan 8.190 nan 0.000 0.359 36 G N 1.150 109.997 108.800 0.079 0.000 4.341 36 G HA2 0.548 4.508 3.960 0.000 0.000 0.251 36 G HA3 0.548 4.508 3.960 0.000 0.000 0.251 36 G C -0.771 174.211 174.900 0.137 0.000 1.036 36 G CA 0.296 45.444 45.100 0.079 0.000 0.708 36 G HN 0.727 nan 8.290 nan 0.000 0.510 37 D N 0.368 120.821 120.400 0.088 0.000 2.442 37 D HA 0.463 5.103 4.640 0.000 0.000 0.254 37 D C -0.108 176.242 176.300 0.083 0.000 1.069 37 D CA -0.408 53.659 54.000 0.112 0.000 1.017 37 D CB 2.258 43.107 40.800 0.083 0.000 1.172 37 D HN -0.017 nan 8.370 nan 0.000 0.561 38 I N 2.335 122.968 120.570 0.105 0.000 2.359 38 I HA 0.289 4.459 4.170 0.000 0.000 0.294 38 I C 0.120 176.266 176.117 0.048 0.000 0.987 38 I CA -0.509 60.839 61.300 0.080 0.000 1.225 38 I CB 1.177 39.251 38.000 0.123 0.000 1.366 38 I HN 0.259 nan 8.210 nan 0.000 0.466 39 I N 3.281 123.867 120.570 0.027 0.000 2.802 39 I HA 0.498 4.668 4.170 0.000 0.000 0.298 39 I C -0.763 175.362 176.117 0.014 0.000 1.176 39 I CA -1.278 60.035 61.300 0.022 0.000 1.025 39 I CB 1.829 39.841 38.000 0.020 0.000 1.243 39 I HN 0.330 nan 8.210 nan 0.000 0.424 40 K N 3.817 124.225 120.400 0.013 0.000 2.349 40 K HA 0.540 4.860 4.320 0.000 0.000 0.288 40 K C -0.754 175.849 176.600 0.005 0.000 1.058 40 K CA 0.040 56.333 56.287 0.009 0.000 0.953 40 K CB 0.396 32.900 32.500 0.007 0.000 0.997 40 K HN 0.699 nan 8.250 nan 0.000 0.477 41 I N 1.721 122.292 120.570 0.002 0.000 2.910 41 I HA 0.470 4.640 4.170 0.000 0.000 0.310 41 I C -0.988 175.127 176.117 -0.002 0.000 1.043 41 I CA -0.088 61.212 61.300 -0.002 0.000 1.053 41 I CB 2.529 40.525 38.000 -0.007 0.000 1.242 41 I HN 0.546 nan 8.210 nan 0.000 0.452 42 T N 6.555 121.107 114.554 -0.004 0.000 3.038 42 T HA 0.470 4.820 4.350 0.000 0.000 0.344 42 T C -0.218 174.479 174.700 -0.006 0.000 1.054 42 T CA -0.264 61.834 62.100 -0.004 0.000 1.092 42 T CB 0.148 69.015 68.868 -0.002 0.000 1.031 42 T HN 0.374 nan 8.240 nan 0.000 0.482 43 I N 3.641 124.207 120.570 -0.007 0.000 2.943 43 I HA -0.081 4.089 4.170 0.000 0.000 0.296 43 I C 1.344 177.456 176.117 -0.010 0.000 1.220 43 I CA 0.592 61.886 61.300 -0.010 0.000 1.409 43 I CB 0.464 38.459 38.000 -0.009 0.000 1.374 43 I HN 0.406 nan 8.210 nan 0.000 0.545 44 K N 6.034 126.426 120.400 -0.012 0.000 2.373 44 K HA 0.195 4.515 4.320 0.000 0.000 0.202 44 K C 0.560 177.151 176.600 -0.014 0.000 1.025 44 K CA 0.178 56.458 56.287 -0.012 0.000 1.115 44 K CB 1.006 33.499 32.500 -0.011 0.000 0.858 44 K HN 0.631 nan 8.250 nan 0.000 0.525 45 E N -0.203 119.987 120.200 -0.017 0.000 3.968 45 E HA 0.208 4.558 4.350 0.000 0.000 0.219 45 E C -0.430 176.159 176.600 -0.019 0.000 1.310 45 E CA 0.355 56.744 56.400 -0.020 0.000 1.622 45 E CB 0.372 30.056 29.700 -0.026 0.000 1.730 45 E HN 0.025 nan 8.360 nan 0.000 0.629 46 A N 1.609 124.415 122.820 -0.022 0.000 2.507 46 A HA -0.229 4.091 4.320 0.000 0.000 0.684 46 A C -0.041 177.531 177.584 -0.021 0.000 0.218 46 A CA 0.741 52.767 52.037 -0.019 0.000 0.164 46 A CB -1.325 17.668 19.000 -0.012 0.000 3.954 46 A HN 0.337 nan 8.150 nan 0.000 0.547 47 I N 3.163 123.722 120.570 -0.019 0.000 2.886 47 I HA 0.278 4.448 4.170 0.000 0.000 0.299 47 I C -0.155 175.956 176.117 -0.011 0.000 1.044 47 I CA -1.575 59.714 61.300 -0.019 0.000 1.310 47 I CB 1.171 39.161 38.000 -0.018 0.000 1.441 47 I HN 0.774 nan 8.210 nan 0.000 0.578 48 P HA -0.171 nan 4.420 nan 0.000 0.214 48 P C 0.991 178.289 177.300 -0.003 0.000 1.163 48 P CA 1.689 64.785 63.100 -0.007 0.000 0.889 48 P CB 0.171 31.867 31.700 -0.006 0.000 0.790 49 R N -0.700 119.800 120.500 -0.001 0.000 1.950 49 R HA 0.296 4.636 4.340 0.000 0.000 0.197 49 R C 1.651 177.954 176.300 0.004 0.000 1.471 49 R CA 0.681 56.782 56.100 0.002 0.000 1.156 49 R CB -1.343 28.959 30.300 0.004 0.000 0.905 49 R HN 0.225 nan 8.270 nan 0.000 0.489 50 G N 0.885 109.690 108.800 0.008 0.000 2.591 50 G HA2 -0.390 3.570 3.960 0.000 0.000 0.278 50 G HA3 -0.390 3.570 3.960 0.000 0.000 0.278 50 G C 0.195 175.101 174.900 0.011 0.000 1.293 50 G CA 0.772 45.879 45.100 0.012 0.000 0.930 50 G HN 0.430 nan 8.290 nan 0.000 0.562 51 K N -1.331 119.076 120.400 0.012 0.000 2.517 51 K HA 0.458 4.778 4.320 0.000 0.000 0.210 51 K C -0.017 176.587 176.600 0.007 0.000 1.166 51 K CA 0.713 57.006 56.287 0.010 0.000 1.030 51 K CB 0.672 33.179 32.500 0.013 0.000 0.974 51 K HN 0.975 nan 8.250 nan 0.000 0.585 52 V N 2.405 122.322 119.914 0.006 0.000 2.501 52 V HA 0.347 4.467 4.120 0.000 0.000 0.277 52 V C -0.445 175.649 176.094 -0.000 0.000 1.004 52 V CA -1.360 60.942 62.300 0.003 0.000 0.862 52 V CB 0.781 32.606 31.823 0.003 0.000 1.035 52 V HN 0.067 nan 8.190 nan 0.000 0.448 53 K N 3.413 123.812 120.400 -0.001 0.000 2.149 53 K HA 0.336 4.656 4.320 0.000 0.000 0.245 53 K C 0.285 176.883 176.600 -0.004 0.000 1.024 53 K CA -0.415 55.871 56.287 -0.003 0.000 0.899 53 K CB 0.928 33.427 32.500 -0.002 0.000 1.038 53 K HN 0.698 nan 8.250 nan 0.000 0.496 54 K N -0.443 119.954 120.400 -0.006 0.000 2.285 54 K HA 0.060 4.380 4.320 0.000 0.000 0.255 54 K C 0.924 177.521 176.600 -0.005 0.000 1.000 54 K CA 0.719 57.002 56.287 -0.007 0.000 0.887 54 K CB -0.973 31.522 32.500 -0.008 0.000 0.997 54 K HN 0.920 nan 8.250 nan 0.000 0.510 55 G N 0.051 108.848 108.800 -0.005 0.000 2.189 55 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 55 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 55 G C -0.472 174.426 174.900 -0.003 0.000 0.975 55 G CA 0.594 45.691 45.100 -0.004 0.000 0.644 55 G HN 0.736 nan 8.290 nan 0.000 0.537 56 D N -0.083 120.315 120.400 -0.003 0.000 2.304 56 D HA 0.498 5.138 4.640 0.000 0.000 0.247 56 D C 0.353 176.652 176.300 -0.002 0.000 1.089 56 D CA 0.105 54.104 54.000 -0.002 0.000 0.910 56 D CB 1.869 42.668 40.800 -0.001 0.000 1.199 56 D HN 0.157 nan 8.370 nan 0.000 0.426 57 V N 3.903 123.817 119.914 -0.000 0.000 2.407 57 V HA 0.447 4.567 4.120 0.000 0.000 0.291 57 V C 0.526 176.621 176.094 0.002 0.000 1.018 57 V CA -0.532 61.768 62.300 0.000 0.000 0.842 57 V CB 0.843 32.667 31.823 0.001 0.000 0.996 57 V HN 0.422 nan 8.190 nan 0.000 0.426 58 L N 2.744 123.968 121.223 0.002 0.000 3.096 58 L HA 0.836 5.176 4.340 0.000 0.000 0.232 58 L C -0.730 176.142 176.870 0.005 0.000 1.743 58 L CA -1.227 53.616 54.840 0.004 0.000 1.753 58 L CB 1.414 43.475 42.059 0.003 0.000 1.881 58 L HN 0.484 nan 8.230 nan 0.000 0.538 59 K N -0.091 120.312 120.400 0.005 0.000 2.502 59 K HA 0.928 5.248 4.320 0.000 0.000 0.257 59 K C -1.366 175.230 176.600 -0.006 0.000 0.938 59 K CA -0.693 55.598 56.287 0.007 0.000 0.819 59 K CB 2.640 35.152 32.500 0.020 0.000 1.333 59 K HN 0.795 nan 8.250 nan 0.000 0.434 60 A N 0.807 123.618 122.820 -0.016 0.000 2.569 60 A HA 0.705 5.025 4.320 0.000 0.000 0.290 60 A C -1.132 176.405 177.584 -0.079 0.000 1.136 60 A CA -0.838 51.170 52.037 -0.049 0.000 0.710 60 A CB 1.751 20.724 19.000 -0.046 0.000 1.303 60 A HN 0.712 nan 8.150 nan 0.000 0.413 61 V N -0.264 119.555 119.914 -0.158 0.000 2.334 61 V HA 0.613 4.733 4.120 0.000 0.000 0.281 61 V C -0.111 175.878 176.094 -0.175 0.000 1.016 61 V CA -0.831 61.327 62.300 -0.237 0.000 0.832 61 V CB 0.519 31.989 31.823 -0.589 0.000 0.999 61 V HN 0.714 nan 8.190 nan 0.000 0.439 62 V N 5.462 125.315 119.914 -0.101 0.000 2.493 62 V HA 0.036 4.156 4.120 0.000 0.000 0.292 62 V C 1.274 177.306 176.094 -0.103 0.000 1.016 62 V CA 0.465 62.720 62.300 -0.076 0.000 1.097 62 V CB 0.672 32.481 31.823 -0.023 0.000 0.947 62 V HN 0.834 nan 8.190 nan 0.000 0.479 63 V N 4.587 124.418 119.914 -0.139 0.000 2.788 63 V HA 0.208 4.328 4.120 0.000 0.000 0.241 63 V C 0.812 176.734 176.094 -0.286 0.000 1.083 63 V CA 0.749 62.937 62.300 -0.187 0.000 1.103 63 V CB -0.053 31.647 31.823 -0.205 0.000 0.800 63 V HN 0.828 nan 8.190 nan 0.000 0.476 64 R N 0.563 120.871 120.500 -0.320 0.000 2.532 64 R HA 0.599 4.939 4.340 0.000 0.000 0.297 64 R C -0.485 175.768 176.300 -0.078 0.000 0.984 64 R CA 0.046 55.869 56.100 -0.461 0.000 0.884 64 R CB 1.948 31.715 30.300 -0.888 0.000 1.182 64 R HN 0.412 nan 8.270 nan 0.000 0.442 65 T N -1.900 112.736 114.554 0.137 0.000 2.924 65 T HA 0.387 4.737 4.350 0.000 0.000 0.291 65 T C 0.551 175.365 174.700 0.190 0.000 1.045 65 T CA -1.063 61.114 62.100 0.129 0.000 1.015 65 T CB 2.087 71.015 68.868 0.100 0.000 1.103 65 T HN 0.434 nan 8.240 nan 0.000 0.496 66 K N -0.020 120.443 120.400 0.105 0.000 2.228 66 K HA 0.066 4.386 4.320 0.000 0.000 0.202 66 K C 2.007 178.639 176.600 0.053 0.000 1.051 66 K CA 0.311 56.647 56.287 0.080 0.000 0.960 66 K CB 0.014 32.538 32.500 0.040 0.000 0.743 66 K HN 0.337 nan 8.250 nan 0.000 0.458 67 K N 0.949 121.377 120.400 0.046 0.000 2.360 67 K HA -0.054 4.266 4.320 0.000 0.000 0.201 67 K C 0.763 177.385 176.600 0.037 0.000 1.046 67 K CA 0.890 57.194 56.287 0.029 0.000 0.945 67 K CB -0.456 32.060 32.500 0.026 0.000 0.750 67 K HN 0.377 nan 8.250 nan 0.000 0.464 68 G N -0.160 108.680 108.800 0.067 0.000 2.752 68 G HA2 -0.266 3.694 3.960 0.000 0.000 0.234 68 G HA3 -0.266 3.694 3.960 0.000 0.000 0.234 68 G C -0.820 174.116 174.900 0.061 0.000 1.367 68 G CA -0.283 44.842 45.100 0.043 0.000 0.879 68 G HN 0.093 nan 8.290 nan 0.000 0.563 69 V N 0.630 120.563 119.914 0.032 0.000 2.851 69 V HA 0.830 4.950 4.120 0.000 0.000 0.307 69 V C 0.167 176.269 176.094 0.014 0.000 1.129 69 V CA -0.284 62.045 62.300 0.048 0.000 0.932 69 V CB 1.905 33.784 31.823 0.094 0.000 1.024 69 V HN 1.338 nan 8.190 nan 0.000 0.426 70 R N 2.867 123.378 120.500 0.019 0.000 2.795 70 R HA 0.835 5.175 4.340 0.000 0.000 0.275 70 R C -1.215 175.095 176.300 0.016 0.000 0.981 70 R CA -1.075 55.030 56.100 0.008 0.000 0.917 70 R CB 2.498 32.800 30.300 0.002 0.000 1.202 70 R HN 0.490 nan 8.270 nan 0.000 0.469 71 R N 1.303 121.809 120.500 0.011 0.000 2.832 71 R HA 0.364 4.704 4.340 0.000 0.000 0.271 71 R C -2.012 174.293 176.300 0.009 0.000 0.996 71 R CA -2.312 53.797 56.100 0.014 0.000 0.977 71 R CB 1.153 31.463 30.300 0.016 0.000 1.168 71 R HN 0.422 nan 8.270 nan 0.000 0.482 72 P HA -0.377 nan 4.420 nan 0.000 0.228 72 P C 0.747 178.050 177.300 0.005 0.000 0.798 72 P CA 2.383 65.487 63.100 0.008 0.000 1.070 72 P CB -0.133 31.572 31.700 0.008 0.000 0.714 73 D N -1.320 119.082 120.400 0.003 0.000 2.311 73 D HA -0.211 4.429 4.640 0.000 0.000 0.204 73 D C 1.576 177.876 176.300 -0.000 0.000 1.000 73 D CA 2.360 56.360 54.000 0.001 0.000 0.910 73 D CB -1.074 39.725 40.800 -0.001 0.000 0.900 73 D HN 0.542 nan 8.370 nan 0.000 0.463 74 G N -0.107 108.694 108.800 0.000 0.000 2.308 74 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 74 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 74 G C 0.417 175.314 174.900 -0.006 0.000 1.032 74 G CA 0.809 45.909 45.100 -0.001 0.000 0.623 74 G HN 1.097 nan 8.290 nan 0.000 0.506 75 S N 0.195 115.889 115.700 -0.009 0.000 2.558 75 S HA 0.478 4.948 4.470 0.000 0.000 0.287 75 S C 0.345 174.932 174.600 -0.022 0.000 1.321 75 S CA 0.587 58.776 58.200 -0.017 0.000 1.048 75 S CB 1.545 64.734 63.200 -0.019 0.000 0.844 75 S HN 1.507 nan 8.310 nan 0.000 0.512 76 V N 2.959 122.852 119.914 -0.035 0.000 3.074 76 V HA 0.690 4.810 4.120 0.000 0.000 0.314 76 V C -0.063 175.978 176.094 -0.088 0.000 1.117 76 V CA -1.103 61.168 62.300 -0.047 0.000 1.014 76 V CB 1.661 33.461 31.823 -0.037 0.000 1.057 76 V HN 1.033 nan 8.190 nan 0.000 0.438 77 I N 0.591 121.082 120.570 -0.131 0.000 2.500 77 I HA 0.769 4.939 4.170 0.000 0.000 0.286 77 I C -0.742 175.154 176.117 -0.369 0.000 1.063 77 I CA -0.769 60.374 61.300 -0.262 0.000 1.062 77 I CB 1.938 39.755 38.000 -0.304 0.000 1.223 77 I HN 0.783 nan 8.210 nan 0.000 0.435 78 R N 4.817 125.097 120.500 -0.367 0.000 2.473 78 R HA 0.527 4.867 4.340 0.000 0.000 0.303 78 R C -1.811 174.338 176.300 -0.253 0.000 1.002 78 R CA -0.627 55.313 56.100 -0.266 0.000 0.884 78 R CB 0.952 31.202 30.300 -0.084 0.000 1.173 78 R HN 0.443 nan 8.270 nan 0.000 0.464 79 F N 3.152 123.104 119.950 0.003 0.000 2.466 79 F HA 0.075 4.602 4.527 0.000 0.000 0.363 79 F C 0.776 176.576 175.800 -0.001 0.000 1.109 79 F CA -1.124 56.878 58.000 0.003 0.000 1.161 79 F CB 0.412 39.415 39.000 0.005 0.000 1.117 79 F HN 0.507 nan 8.300 nan 0.000 0.539 80 D N 2.367 122.847 120.400 0.133 0.000 2.479 80 D HA 0.309 4.949 4.640 0.000 0.000 0.253 80 D C 0.485 176.835 176.300 0.082 0.000 1.278 80 D CA 0.164 54.213 54.000 0.081 0.000 1.145 80 D CB 0.156 40.982 40.800 0.043 0.000 1.118 80 D HN 0.835 nan 8.370 nan 0.000 0.513 81 G N 1.749 110.601 108.800 0.087 0.000 2.163 81 G HA2 -0.100 3.860 3.960 0.000 0.000 0.191 81 G HA3 -0.100 3.860 3.960 0.000 0.000 0.191 81 G C -0.581 174.341 174.900 0.036 0.000 1.517 81 G CA -1.052 44.078 45.100 0.049 0.000 1.024 81 G HN 0.268 nan 8.290 nan 0.000 0.664 82 N N 0.071 118.780 118.700 0.016 0.000 2.340 82 N HA 0.654 5.394 4.740 0.000 0.000 0.236 82 N C 0.464 175.950 175.510 -0.040 0.000 1.296 82 N CA 1.216 54.262 53.050 -0.006 0.000 0.896 82 N CB 1.624 40.108 38.487 -0.005 0.000 1.127 82 N HN 1.668 nan 8.380 nan 0.000 0.442 83 A N -0.671 122.111 122.820 -0.064 0.000 2.569 83 A HA 0.527 4.847 4.320 0.000 0.000 0.292 83 A C -0.859 176.670 177.584 -0.091 0.000 1.032 83 A CA -0.786 51.203 52.037 -0.081 0.000 0.669 83 A CB 0.157 19.095 19.000 -0.103 0.000 1.290 83 A HN 0.936 nan 8.150 nan 0.000 0.422 84 C N -0.797 118.455 119.300 -0.079 0.000 3.336 84 C HA 0.928 5.388 4.460 0.000 0.000 0.339 84 C C -1.363 173.582 174.990 -0.074 0.000 1.468 84 C CA -0.665 58.301 59.018 -0.086 0.000 1.287 84 C CB 0.988 28.686 27.740 -0.070 0.000 1.682 84 C HN 1.419 nan 8.230 nan 0.000 0.451 85 V N 2.435 122.294 119.914 -0.092 0.000 2.525 85 V HA 0.438 4.558 4.120 0.000 0.000 0.299 85 V C 0.125 176.174 176.094 -0.074 0.000 1.034 85 V CA -0.258 61.999 62.300 -0.073 0.000 0.863 85 V CB 1.403 33.170 31.823 -0.092 0.000 0.999 85 V HN 0.899 nan 8.190 nan 0.000 0.423 86 L N 5.547 126.746 121.223 -0.040 0.000 2.473 86 L HA 0.545 4.885 4.340 0.000 0.000 0.265 86 L C -0.322 176.530 176.870 -0.030 0.000 1.243 86 L CA -0.127 54.695 54.840 -0.029 0.000 0.822 86 L CB 0.024 42.075 42.059 -0.012 0.000 1.101 86 L HN 0.613 nan 8.230 nan 0.000 0.507 87 L N -1.708 119.506 121.223 -0.015 0.000 2.643 87 L HA 0.349 4.689 4.340 0.000 0.000 0.256 87 L C -0.472 176.405 176.870 0.013 0.000 0.931 87 L CA -0.840 54.000 54.840 -0.001 0.000 0.895 87 L CB 1.533 43.591 42.059 -0.001 0.000 1.430 87 L HN 0.669 nan 8.230 nan 0.000 0.419 88 N N 2.043 120.754 118.700 0.018 0.000 2.052 88 N HA -0.172 4.568 4.740 0.000 0.000 0.283 88 N C 0.047 175.571 175.510 0.023 0.000 1.272 88 N CA 1.058 54.119 53.050 0.019 0.000 0.810 88 N CB 0.663 39.163 38.487 0.021 0.000 1.042 88 N HN 1.041 nan 8.380 nan 0.000 0.483 89 N N 3.137 121.848 118.700 0.018 0.000 2.085 89 N HA -0.198 4.542 4.740 0.000 0.000 0.191 89 N C 1.139 176.661 175.510 0.020 0.000 1.058 89 N CA 1.036 54.097 53.050 0.019 0.000 0.849 89 N CB -0.103 38.391 38.487 0.013 0.000 1.038 89 N HN 0.720 nan 8.380 nan 0.000 0.434 90 N N -0.118 118.591 118.700 0.016 0.000 2.659 90 N HA -0.096 4.644 4.740 0.000 0.000 0.194 90 N C -0.214 175.305 175.510 0.016 0.000 1.140 90 N CA 0.809 53.867 53.050 0.014 0.000 0.936 90 N CB 0.146 38.640 38.487 0.010 0.000 0.970 90 N HN 0.041 nan 8.380 nan 0.000 0.449 91 S N -0.164 115.550 115.700 0.022 0.000 2.530 91 S HA 0.060 4.530 4.470 0.000 0.000 0.203 91 S C -0.642 173.981 174.600 0.037 0.000 0.787 91 S CA -0.566 57.649 58.200 0.024 0.000 1.015 91 S CB 0.359 63.569 63.200 0.018 0.000 1.687 91 S HN 0.232 nan 8.310 nan 0.000 0.484 92 E N 1.226 121.457 120.200 0.051 0.000 3.900 92 E HA -0.217 4.133 4.350 0.000 0.000 0.233 92 E C -0.196 176.453 176.600 0.081 0.000 1.517 92 E CA 1.058 57.509 56.400 0.085 0.000 2.421 92 E CB -0.585 29.181 29.700 0.109 0.000 2.116 92 E HN 0.551 nan 8.360 nan 0.000 0.445 93 Q N -1.245 118.629 119.800 0.124 0.000 3.244 93 Q HA -0.131 4.209 4.340 0.000 0.000 0.024 93 Q C -2.263 173.767 176.000 0.050 0.000 1.715 93 Q CA 1.126 56.988 55.803 0.099 0.000 0.237 93 Q CB -1.358 27.422 28.738 0.069 0.000 0.588 93 Q HN 0.457 nan 8.270 nan 0.000 0.322 94 P HA -0.007 nan 4.420 nan 0.000 0.269 94 P C 0.562 177.865 177.300 0.005 0.000 1.211 94 P CA 0.301 63.400 63.100 -0.001 0.000 0.781 94 P CB 0.426 32.118 31.700 -0.013 0.000 0.877 95 I N -0.208 120.363 120.570 0.001 0.000 3.790 95 I HA 0.232 4.402 4.170 0.000 0.000 0.305 95 I C 0.965 177.087 176.117 0.007 0.000 1.253 95 I CA 0.256 61.560 61.300 0.006 0.000 1.355 95 I CB 0.168 38.172 38.000 0.007 0.000 1.137 95 I HN 0.354 nan 8.210 nan 0.000 0.435 96 G N -0.038 108.766 108.800 0.007 0.000 2.528 96 G HA2 0.306 4.266 3.960 0.000 0.000 0.289 96 G HA3 0.306 4.266 3.960 0.000 0.000 0.289 96 G C 0.804 175.697 174.900 -0.012 0.000 1.192 96 G CA 0.424 45.531 45.100 0.011 0.000 0.921 96 G HN 0.295 nan 8.290 nan 0.000 0.512 97 T N -1.893 112.648 114.554 -0.022 0.000 2.953 97 T HA 0.177 4.527 4.350 0.000 0.000 0.247 97 T C 0.970 175.617 174.700 -0.088 0.000 1.029 97 T CA 0.234 62.308 62.100 -0.043 0.000 1.144 97 T CB 0.111 68.957 68.868 -0.036 0.000 0.870 97 T HN 0.302 nan 8.240 nan 0.000 0.446 98 R N 0.578 120.989 120.500 -0.147 0.000 2.720 98 R HA 0.728 5.068 4.340 0.000 0.000 0.272 98 R C -1.187 174.890 176.300 -0.372 0.000 0.991 98 R CA -1.140 54.791 56.100 -0.282 0.000 1.010 98 R CB 0.795 30.848 30.300 -0.410 0.000 1.141 98 R HN 0.278 nan 8.270 nan 0.000 0.494 99 I N 1.726 122.055 120.570 -0.401 0.000 2.466 99 I HA 0.330 4.500 4.170 0.000 0.000 0.289 99 I C -0.644 175.255 176.117 -0.364 0.000 1.026 99 I CA -0.414 60.713 61.300 -0.288 0.000 1.078 99 I CB 1.113 39.037 38.000 -0.126 0.000 1.249 99 I HN 0.346 nan 8.210 nan 0.000 0.429 100 F N 3.306 123.231 119.950 -0.042 0.000 2.411 100 F HA 0.788 5.315 4.527 -0.000 0.000 0.324 100 F C 1.169 176.939 175.800 -0.050 0.000 1.086 100 F CA -0.768 57.210 58.000 -0.037 0.000 1.028 100 F CB 0.418 39.398 39.000 -0.033 0.000 1.284 100 F HN 0.658 nan 8.300 nan 0.000 0.501 101 G N 1.278 110.176 108.800 0.163 0.000 2.967 101 G HA2 -0.115 3.845 3.960 0.000 0.000 0.684 101 G HA3 -0.115 3.845 3.960 0.000 0.000 0.684 101 G C -2.919 171.991 174.900 0.016 0.000 1.596 101 G CA -1.282 43.857 45.100 0.065 0.000 1.102 101 G HN 0.542 nan 8.290 nan 0.000 0.596 102 P HA 0.451 nan 4.420 nan 0.000 0.272 102 P C 0.716 177.993 177.300 -0.038 0.000 1.223 102 P CA 0.358 63.482 63.100 0.040 0.000 0.784 102 P CB 1.412 33.193 31.700 0.135 0.000 0.923 103 V N -0.354 119.561 119.914 0.002 0.000 3.485 103 V HA 0.819 4.939 4.120 0.000 0.000 0.293 103 V C -0.068 176.088 176.094 0.103 0.000 1.253 103 V CA -0.487 61.791 62.300 -0.038 0.000 0.991 103 V CB 0.925 32.730 31.823 -0.029 0.000 1.252 103 V HN 0.698 nan 8.190 nan 0.000 0.473 104 T N -0.728 113.885 114.554 0.100 0.000 2.901 104 T HA 0.521 4.871 4.350 0.000 0.000 0.293 104 T C 0.616 175.379 174.700 0.104 0.000 1.084 104 T CA -0.438 61.761 62.100 0.165 0.000 1.008 104 T CB 1.835 70.840 68.868 0.228 0.000 1.170 104 T HN 0.988 nan 8.240 nan 0.000 0.509 105 R N 0.514 121.071 120.500 0.096 0.000 2.316 105 R HA 0.023 4.363 4.340 0.000 0.000 0.202 105 R C 0.535 176.881 176.300 0.077 0.000 1.029 105 R CA 0.904 57.048 56.100 0.074 0.000 1.018 105 R CB -0.666 29.669 30.300 0.058 0.000 0.888 105 R HN 0.603 nan 8.270 nan 0.000 0.471 106 E N 1.074 121.328 120.200 0.091 0.000 2.268 106 E HA -0.044 4.306 4.350 0.000 0.000 0.195 106 E C 1.171 177.843 176.600 0.120 0.000 0.995 106 E CA 0.777 57.234 56.400 0.095 0.000 0.836 106 E CB -0.124 29.637 29.700 0.102 0.000 0.763 106 E HN 0.274 nan 8.360 nan 0.000 0.491 107 L N 0.014 121.313 121.223 0.127 0.000 2.592 107 L HA 0.128 4.468 4.340 0.000 0.000 0.227 107 L C 1.516 178.485 176.870 0.165 0.000 1.127 107 L CA 0.240 55.194 54.840 0.191 0.000 0.884 107 L CB -0.200 41.937 42.059 0.130 0.000 1.065 107 L HN 0.004 nan 8.230 nan 0.000 0.457 108 R N 0.310 120.871 120.500 0.103 0.000 2.346 108 R HA 0.062 4.402 4.340 0.000 0.000 0.208 108 R C 0.668 177.001 176.300 0.054 0.000 1.052 108 R CA 0.336 56.480 56.100 0.073 0.000 1.116 108 R CB -0.840 29.491 30.300 0.052 0.000 1.003 108 R HN 0.328 nan 8.270 nan 0.000 0.482 109 S N -0.024 115.710 115.700 0.058 0.000 2.562 109 S HA 0.044 4.514 4.470 0.000 0.000 0.281 109 S C 0.298 174.881 174.600 -0.029 0.000 1.333 109 S CA -0.681 57.514 58.200 -0.009 0.000 1.052 109 S CB 1.256 64.413 63.200 -0.072 0.000 0.884 109 S HN 0.398 nan 8.310 nan 0.000 0.506 110 E N 1.400 121.573 120.200 -0.045 0.000 2.495 110 E HA -0.035 4.315 4.350 0.000 0.000 0.204 110 E C 1.135 177.692 176.600 -0.072 0.000 1.163 110 E CA 0.535 56.911 56.400 -0.040 0.000 0.922 110 E CB -0.034 29.644 29.700 -0.036 0.000 0.918 110 E HN 0.600 nan 8.360 nan 0.000 0.537 111 K N -1.123 119.190 120.400 -0.145 0.000 2.367 111 K HA 0.124 4.444 4.320 0.000 0.000 0.198 111 K C 1.047 177.568 176.600 -0.132 0.000 1.132 111 K CA 0.429 56.572 56.287 -0.239 0.000 0.941 111 K CB 0.099 32.299 32.500 -0.500 0.000 1.052 111 K HN 0.196 nan 8.250 nan 0.000 0.507 112 F N 1.525 121.476 119.950 0.001 0.000 2.664 112 F HA 0.239 4.766 4.527 0.000 0.000 0.303 112 F C 1.894 177.692 175.800 -0.003 0.000 1.092 112 F CA -0.580 57.419 58.000 -0.001 0.000 1.305 112 F CB 0.135 39.135 39.000 0.001 0.000 1.054 112 F HN -0.236 nan 8.300 nan 0.000 0.565 113 M N 0.461 120.149 119.600 0.147 0.000 2.116 113 M HA -0.316 4.164 4.480 0.000 0.000 0.255 113 M C 2.330 178.674 176.300 0.072 0.000 1.075 113 M CA 1.815 57.166 55.300 0.086 0.000 1.087 113 M CB -0.834 31.793 32.600 0.045 0.000 1.340 113 M HN 0.081 nan 8.290 nan 0.000 0.402 114 K N 0.693 121.139 120.400 0.076 0.000 2.127 114 K HA -0.135 4.185 4.320 0.000 0.000 0.208 114 K C 1.623 178.239 176.600 0.027 0.000 1.047 114 K CA 1.397 57.712 56.287 0.047 0.000 0.927 114 K CB -0.495 32.036 32.500 0.052 0.000 0.716 114 K HN 0.469 nan 8.250 nan 0.000 0.450 115 I N 0.060 120.651 120.570 0.036 0.000 2.296 115 I HA -0.120 4.050 4.170 0.000 0.000 0.242 115 I C 1.523 177.636 176.117 -0.007 0.000 1.087 115 I CA 0.929 62.224 61.300 -0.008 0.000 1.393 115 I CB -0.111 37.860 38.000 -0.049 0.000 1.093 115 I HN 0.202 nan 8.210 nan 0.000 0.421 116 I N 0.309 120.892 120.570 0.021 0.000 2.800 116 I HA -0.150 4.020 4.170 0.000 0.000 0.266 116 I C 1.770 177.894 176.117 0.011 0.000 1.249 116 I CA 1.209 62.521 61.300 0.020 0.000 1.458 116 I CB -1.353 36.673 38.000 0.044 0.000 1.093 116 I HN 0.215 nan 8.210 nan 0.000 0.466 117 S N 0.134 115.839 115.700 0.007 0.000 2.677 117 S HA 0.522 4.992 4.470 0.000 0.000 0.246 117 S C 0.061 174.651 174.600 -0.017 0.000 1.005 117 S CA -0.509 57.691 58.200 -0.000 0.000 1.062 117 S CB -0.851 62.351 63.200 0.004 0.000 0.778 117 S HN 0.311 nan 8.310 nan 0.000 0.461 118 L N 0.955 122.162 121.223 -0.027 0.000 2.381 118 L HA 0.676 5.016 4.340 0.000 0.000 0.274 118 L C 1.148 177.991 176.870 -0.045 0.000 0.988 118 L CA -0.182 54.628 54.840 -0.049 0.000 0.824 118 L CB 1.386 43.398 42.059 -0.079 0.000 1.263 118 L HN 0.187 nan 8.230 nan 0.000 0.410 119 A N 3.896 126.688 122.820 -0.046 0.000 1.779 119 A HA -0.326 3.994 4.320 0.000 0.000 0.327 119 A C -0.503 177.071 177.584 -0.017 0.000 4.078 119 A CA 2.537 54.554 52.037 -0.034 0.000 1.006 119 A CB -2.878 16.093 19.000 -0.048 0.000 0.657 119 A HN 0.766 nan 8.150 nan 0.000 0.491 120 P HA -0.176 nan 4.420 nan 0.000 0.247 120 P C 0.693 178.006 177.300 0.022 0.000 0.966 120 P CA 1.818 64.922 63.100 0.006 0.000 1.099 120 P CB -0.071 31.628 31.700 -0.001 0.000 0.721 121 E N -2.693 117.529 120.200 0.037 0.000 2.415 121 E HA 0.428 4.778 4.350 0.000 0.000 0.255 121 E C -0.609 176.026 176.600 0.060 0.000 0.936 121 E CA -1.056 55.374 56.400 0.051 0.000 0.876 121 E CB 1.211 30.954 29.700 0.072 0.000 1.696 121 E HN 0.025 nan 8.360 nan 0.000 0.435 122 V N 0.000 119.955 119.914 0.068 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.343 62.300 0.072 0.000 1.235 122 V CB 0.000 31.888 31.823 0.108 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556