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 2z93_1_D DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPAI MSASPGEKVT MTcSASSXSV SSVHWYQQKS GTSPKRWIYD DATA SEQUENCE TSKLPSGVPG RFSGSGSGTS YSLTISSMEA EDAATYYcQQ WSSNPPTFGA DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKX DATA SEQUENCE XXXXXXNGVL NSWTDQDSKD STYSMSSTLX XXXXXXXXXX XXTcEATHKT DATA SEQUENCE STSPI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 L N 3.250 124.475 121.223 0.003 0.000 2.410 2 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 2 L C 0.008 176.883 176.870 0.007 0.000 1.144 2 L CA 0.296 55.134 54.840 -0.002 0.000 0.863 2 L CB 1.143 43.190 42.059 -0.020 0.000 1.140 2 L HN 0.209 nan 8.230 nan 0.000 0.463 3 V N 5.406 125.328 119.914 0.015 0.000 2.567 3 V HA 0.428 4.548 4.120 -0.000 0.000 0.289 3 V C 0.288 176.398 176.094 0.027 0.000 1.049 3 V CA -0.531 61.785 62.300 0.026 0.000 0.969 3 V CB 1.535 33.376 31.823 0.031 0.000 0.995 3 V HN 0.670 nan 8.190 nan 0.000 0.471 4 M N 3.421 123.043 119.600 0.037 0.000 2.190 4 M HA 0.393 4.873 4.480 -0.000 0.000 0.312 4 M C -0.613 175.724 176.300 0.062 0.000 0.990 4 M CA -0.157 55.165 55.300 0.037 0.000 0.927 4 M CB 2.030 34.636 32.600 0.010 0.000 1.571 4 M HN 0.567 nan 8.290 nan 0.000 0.427 5 T N 3.267 117.862 114.554 0.068 0.000 2.756 5 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 5 T C -0.387 174.372 174.700 0.098 0.000 0.985 5 T CA -0.631 61.515 62.100 0.077 0.000 0.955 5 T CB 0.807 69.714 68.868 0.065 0.000 0.930 5 T HN 0.553 nan 8.240 nan 0.000 0.451 6 Q N 2.309 122.174 119.800 0.109 0.000 2.257 6 Q HA 0.597 4.937 4.340 -0.000 0.000 0.255 6 Q C -0.171 175.902 176.000 0.122 0.000 0.920 6 Q CA -0.740 55.148 55.803 0.143 0.000 0.927 6 Q CB 1.537 30.373 28.738 0.163 0.000 1.229 6 Q HN 0.780 nan 8.270 nan 0.000 0.433 7 T N -0.452 114.181 114.554 0.133 0.000 2.933 7 T HA 0.547 4.897 4.350 -0.000 0.000 0.305 7 T C -2.851 171.905 174.700 0.093 0.000 1.092 7 T CA -2.243 59.914 62.100 0.095 0.000 1.008 7 T CB 1.802 70.714 68.868 0.074 0.000 1.102 7 T HN 0.175 nan 8.240 nan 0.000 0.469 8 P HA 0.426 nan 4.420 nan 0.000 0.279 8 P C 0.644 177.979 177.300 0.059 0.000 1.239 8 P CA -0.571 62.560 63.100 0.052 0.000 0.789 8 P CB 0.638 32.359 31.700 0.035 0.000 0.933 9 A N 3.659 126.508 122.820 0.049 0.000 1.969 9 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 9 A C 0.808 178.412 177.584 0.033 0.000 1.169 9 A CA 1.382 53.445 52.037 0.044 0.000 0.635 9 A CB -0.609 18.411 19.000 0.034 0.000 0.810 9 A HN 0.535 nan 8.150 nan 0.000 0.445 10 I N -0.153 120.434 120.570 0.028 0.000 2.571 10 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 10 I C -0.783 175.352 176.117 0.029 0.000 1.115 10 I CA -0.366 60.949 61.300 0.025 0.000 1.045 10 I CB 1.941 39.942 38.000 0.002 0.000 1.238 10 I HN 0.455 nan 8.210 nan 0.000 0.424 11 M N 3.127 122.754 119.600 0.044 0.000 2.534 11 M HA 0.632 5.112 4.480 -0.000 0.000 0.280 11 M C -1.602 174.738 176.300 0.067 0.000 1.217 11 M CA -0.535 54.791 55.300 0.044 0.000 0.893 11 M CB 2.436 35.056 32.600 0.034 0.000 1.730 11 M HN 0.289 nan 8.290 nan 0.000 0.483 12 S N 0.711 116.454 115.700 0.071 0.000 2.532 12 S HA 0.981 5.451 4.470 -0.000 0.000 0.301 12 S C -1.283 173.361 174.600 0.072 0.000 1.083 12 S CA -0.449 57.813 58.200 0.104 0.000 1.025 12 S CB 1.907 65.199 63.200 0.152 0.000 1.056 12 S HN 0.947 nan 8.310 nan 0.000 0.494 13 A N 2.274 125.133 122.820 0.066 0.000 2.455 13 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 13 A C -0.329 177.270 177.584 0.024 0.000 1.040 13 A CA -0.606 51.449 52.037 0.031 0.000 0.697 13 A CB 1.446 20.448 19.000 0.004 0.000 1.265 13 A HN 0.640 nan 8.150 nan 0.000 0.407 14 S N 2.224 117.932 115.700 0.014 0.000 2.593 14 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 14 S C -2.419 172.172 174.600 -0.014 0.000 1.334 14 S CA -0.536 57.665 58.200 0.001 0.000 1.015 14 S CB 0.336 63.537 63.200 0.003 0.000 0.912 14 S HN 0.560 nan 8.310 nan 0.000 0.541 15 P HA 0.209 nan 4.420 nan 0.000 0.268 15 P C 0.843 178.127 177.300 -0.025 0.000 1.204 15 P CA 0.885 63.971 63.100 -0.023 0.000 0.768 15 P CB 0.336 32.022 31.700 -0.024 0.000 0.842 16 G N 1.500 110.280 108.800 -0.034 0.000 2.195 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 16 G C 0.227 175.101 174.900 -0.043 0.000 0.984 16 G CA -0.192 44.886 45.100 -0.037 0.000 0.633 16 G HN 0.599 nan 8.290 nan 0.000 0.525 17 E N 0.852 121.027 120.200 -0.042 0.000 2.354 17 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 17 E C 0.386 176.946 176.600 -0.067 0.000 1.036 17 E CA -0.591 55.783 56.400 -0.044 0.000 0.876 17 E CB 0.382 30.063 29.700 -0.030 0.000 1.009 17 E HN 0.279 nan 8.360 nan 0.000 0.416 18 K N 3.861 124.221 120.400 -0.067 0.000 2.316 18 K HA 0.171 4.491 4.320 -0.000 0.000 0.289 18 K C -1.213 175.332 176.600 -0.092 0.000 1.070 18 K CA -0.435 55.799 56.287 -0.088 0.000 0.928 18 K CB 0.656 33.112 32.500 -0.073 0.000 1.039 18 K HN 0.231 nan 8.250 nan 0.000 0.480 19 V N 3.907 123.745 119.914 -0.128 0.000 2.472 19 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 19 V C -0.290 175.715 176.094 -0.149 0.000 1.037 19 V CA -0.558 61.665 62.300 -0.129 0.000 0.908 19 V CB 1.784 33.516 31.823 -0.153 0.000 0.985 19 V HN 0.840 nan 8.190 nan 0.000 0.454 20 T N 6.453 120.938 114.554 -0.115 0.000 2.949 20 T HA 0.559 4.909 4.350 -0.000 0.000 0.300 20 T C -0.421 174.226 174.700 -0.088 0.000 0.988 20 T CA -0.459 61.571 62.100 -0.116 0.000 0.993 20 T CB 1.039 69.861 68.868 -0.077 0.000 0.984 20 T HN 0.708 nan 8.240 nan 0.000 0.442 21 M N 1.305 120.830 119.600 -0.125 0.000 2.436 21 M HA 0.778 5.258 4.480 -0.000 0.000 0.331 21 M C -0.752 175.589 176.300 0.069 0.000 1.135 21 M CA -0.638 54.644 55.300 -0.030 0.000 0.987 21 M CB 1.748 34.322 32.600 -0.043 0.000 1.687 21 M HN 0.240 nan 8.290 nan 0.000 0.445 22 T N 1.290 115.956 114.554 0.187 0.000 2.940 22 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 22 T C -1.325 173.603 174.700 0.380 0.000 1.033 22 T CA -0.590 61.677 62.100 0.278 0.000 1.033 22 T CB 1.726 70.690 68.868 0.161 0.000 1.079 22 T HN 0.855 nan 8.240 nan 0.000 0.496 23 c N 2.340 121.175 118.600 0.392 0.000 2.432 23 c HA 0.761 5.331 4.570 -0.000 0.000 0.334 23 c C -0.205 174.025 174.090 0.233 0.000 1.155 23 c CA -0.516 55.968 56.329 0.260 0.000 1.335 23 c CB -0.119 42.462 42.510 0.118 0.000 1.964 23 c HN 0.836 nan 8.230 nan 0.000 0.444 24 S N 4.196 119.989 115.700 0.155 0.000 2.449 24 S HA 0.813 5.283 4.470 -0.000 0.000 0.310 24 S C -0.100 174.559 174.600 0.098 0.000 1.096 24 S CA -0.108 58.171 58.200 0.132 0.000 1.095 24 S CB 1.163 64.419 63.200 0.093 0.000 1.007 24 S HN 1.371 nan 8.310 nan 0.000 0.474 25 A N 3.144 126.027 122.820 0.104 0.000 2.309 25 A HA 0.522 4.842 4.320 -0.000 0.000 0.298 25 A C 1.207 178.818 177.584 0.044 0.000 1.165 25 A CA -0.153 51.921 52.037 0.062 0.000 0.821 25 A CB 0.510 19.548 19.000 0.064 0.000 1.102 25 A HN 1.287 nan 8.150 nan 0.000 0.500 26 S N 1.246 116.964 115.700 0.029 0.000 2.507 26 S HA 0.091 4.561 4.470 -0.000 0.000 0.235 26 S C 0.835 175.444 174.600 0.015 0.000 0.988 26 S CA 1.097 59.311 58.200 0.022 0.000 0.944 26 S CB -0.250 62.961 63.200 0.019 0.000 0.762 26 S HN 1.018 nan 8.310 nan 0.000 0.526 30 V N 0.855 120.769 119.914 -0.000 0.000 2.815 30 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 30 V C 1.253 177.294 176.094 -0.088 0.000 1.064 30 V CA -0.174 62.068 62.300 -0.096 0.000 0.952 30 V CB 1.395 33.120 31.823 -0.163 0.000 1.020 30 V HN 1.388 nan 8.190 nan 0.000 0.439 31 S N 1.073 116.629 115.700 -0.239 0.000 2.461 31 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 31 S C 0.838 175.318 174.600 -0.200 0.000 1.005 31 S CA 0.741 58.811 58.200 -0.218 0.000 0.942 31 S CB -0.165 62.844 63.200 -0.318 0.000 0.776 31 S HN 1.676 nan 8.310 nan 0.000 0.514 32 S N -1.732 113.733 115.700 -0.391 0.000 2.663 32 S HA 0.573 5.043 4.470 -0.000 0.000 0.264 32 S C -2.243 171.965 174.600 -0.653 0.000 1.112 32 S CA -0.302 57.687 58.200 -0.351 0.000 0.823 32 S CB 1.084 64.143 63.200 -0.235 0.000 1.111 32 S HN 0.491 nan 8.310 nan 0.000 0.476 33 V N 1.752 121.375 119.914 -0.484 0.000 2.932 33 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 33 V C -1.327 174.689 176.094 -0.130 0.000 1.147 33 V CA -0.497 61.532 62.300 -0.451 0.000 0.951 33 V CB 2.011 33.317 31.823 -0.861 0.000 1.031 33 V HN 1.016 nan 8.190 nan 0.000 0.426 34 H N 3.153 122.212 119.070 -0.018 0.000 2.502 34 H HA 0.480 5.036 4.556 -0.000 0.000 0.338 34 H C -1.418 173.753 175.328 -0.262 0.000 1.155 34 H CA -0.318 55.684 56.048 -0.076 0.000 1.237 34 H CB 1.454 31.117 29.762 -0.166 0.000 1.534 34 H HN 0.597 nan 8.280 nan 0.000 0.523 35 W N 2.076 123.406 121.300 0.051 0.000 2.656 35 W HA 0.354 5.014 4.660 -0.000 0.000 0.327 35 W C -1.260 175.259 176.519 -0.000 0.000 1.041 35 W CA -0.530 56.910 57.345 0.159 0.000 1.229 35 W CB 0.933 30.543 29.460 0.249 0.000 1.397 35 W HN 0.465 nan 8.180 nan 0.000 0.479 36 Y N 1.340 121.984 120.300 0.574 0.000 2.485 36 Y HA 0.392 4.942 4.550 -0.000 0.000 0.345 36 Y C 0.088 176.161 175.900 0.289 0.000 0.998 36 Y CA -1.363 56.993 58.100 0.427 0.000 1.059 36 Y CB 1.953 40.627 38.460 0.357 0.000 1.234 36 Y HN 0.302 nan 8.280 nan 0.000 0.461 37 Q N 2.780 122.660 119.800 0.133 0.000 2.309 37 Q HA 0.460 4.799 4.340 -0.000 0.000 0.264 37 Q C -1.538 174.299 176.000 -0.272 0.000 1.008 37 Q CA -0.860 54.643 55.803 -0.501 0.000 0.853 37 Q CB 2.001 29.987 28.738 -1.253 0.000 1.314 37 Q HN 0.839 nan 8.270 nan 0.000 0.448 38 Q N 3.311 122.933 119.800 -0.297 0.000 2.275 38 Q HA 0.343 4.683 4.340 -0.000 0.000 0.258 38 Q C -1.657 174.248 176.000 -0.158 0.000 0.960 38 Q CA -0.496 55.232 55.803 -0.125 0.000 0.801 38 Q CB 1.646 30.429 28.738 0.075 0.000 1.302 38 Q HN 0.563 nan 8.270 nan 0.000 0.433 39 K N 1.142 121.455 120.400 -0.144 0.000 2.090 39 K HA 0.335 4.655 4.320 -0.000 0.000 0.249 39 K C -0.196 176.374 176.600 -0.051 0.000 0.995 39 K CA -0.566 55.656 56.287 -0.108 0.000 0.914 39 K CB 1.536 33.971 32.500 -0.108 0.000 1.057 39 K HN 0.532 nan 8.250 nan 0.000 0.462 40 S N 0.344 116.025 115.700 -0.031 0.000 2.544 40 S HA 0.188 4.658 4.470 -0.000 0.000 0.290 40 S C 1.053 175.646 174.600 -0.011 0.000 1.276 40 S CA 1.132 59.328 58.200 -0.007 0.000 1.075 40 S CB -0.563 62.641 63.200 0.007 0.000 0.849 40 S HN 0.830 nan 8.310 nan 0.000 0.494 41 G N 3.043 111.840 108.800 -0.007 0.000 2.175 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 41 G C 0.277 175.166 174.900 -0.018 0.000 0.982 41 G CA 0.659 45.752 45.100 -0.011 0.000 0.641 41 G HN 1.526 nan 8.290 nan 0.000 0.527 42 T N -1.715 112.825 114.554 -0.024 0.000 2.888 42 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 42 T C 0.456 175.135 174.700 -0.034 0.000 1.063 42 T CA 0.645 62.729 62.100 -0.027 0.000 1.010 42 T CB 1.740 70.591 68.868 -0.028 0.000 1.214 42 T HN 1.568 nan 8.240 nan 0.000 0.533 43 S N 0.747 116.427 115.700 -0.033 0.000 2.614 43 S HA 0.587 5.057 4.470 -0.000 0.000 0.265 43 S C -2.588 171.993 174.600 -0.032 0.000 1.303 43 S CA -0.925 57.248 58.200 -0.046 0.000 1.000 43 S CB -0.185 62.992 63.200 -0.039 0.000 0.935 43 S HN 0.653 nan 8.310 nan 0.000 0.551 44 P HA 0.469 nan 4.420 nan 0.000 0.272 44 P C -1.070 176.295 177.300 0.109 0.000 1.240 44 P CA -0.327 62.778 63.100 0.008 0.000 0.791 44 P CB 0.339 31.964 31.700 -0.125 0.000 0.978 45 K N 0.543 121.097 120.400 0.256 0.000 2.589 45 K HA 0.256 4.576 4.320 -0.000 0.000 0.253 45 K C -0.957 175.929 176.600 0.478 0.000 0.974 45 K CA -0.569 55.917 56.287 0.332 0.000 0.835 45 K CB 1.207 33.870 32.500 0.271 0.000 1.272 45 K HN 0.219 nan 8.250 nan 0.000 0.444 46 R N 3.818 124.553 120.500 0.393 0.000 2.502 46 R HA -0.022 4.318 4.340 -0.000 0.000 0.292 46 R C -0.121 176.323 176.300 0.240 0.000 0.998 46 R CA 0.504 56.618 56.100 0.022 0.000 1.056 46 R CB 0.306 30.461 30.300 -0.242 0.000 0.939 46 R HN 0.832 nan 8.270 nan 0.000 0.411 47 W N 5.016 126.291 121.300 -0.041 0.000 2.842 47 W HA 0.229 4.889 4.660 -0.000 0.000 0.267 47 W C -0.182 176.352 176.519 0.024 0.000 1.219 47 W CA 0.061 57.390 57.345 -0.028 0.000 1.458 47 W CB 0.723 30.175 29.460 -0.013 0.000 1.006 47 W HN 0.400 nan 8.180 nan 0.000 0.603 48 I N 1.129 121.850 120.570 0.252 0.000 2.607 48 I HA 0.158 4.327 4.170 -0.000 0.000 0.290 48 I C -1.255 175.033 176.117 0.285 0.000 1.129 48 I CA -1.140 60.298 61.300 0.229 0.000 1.042 48 I CB 2.034 40.210 38.000 0.295 0.000 1.242 48 I HN -0.228 nan 8.210 nan 0.000 0.421 49 Y N 2.950 123.320 120.300 0.117 0.000 2.393 49 Y HA 0.609 5.159 4.550 -0.000 0.000 0.341 49 Y C 0.125 176.226 175.900 0.334 0.000 0.988 49 Y CA -1.354 56.862 58.100 0.193 0.000 1.078 49 Y CB 1.130 39.540 38.460 -0.084 0.000 1.203 49 Y HN 0.660 nan 8.280 nan 0.000 0.453 50 D N 2.406 123.174 120.400 0.614 0.000 2.746 50 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 50 D C 0.575 177.003 176.300 0.213 0.000 1.129 50 D CA 1.770 56.000 54.000 0.384 0.000 0.691 50 D CB -1.199 39.805 40.800 0.339 0.000 1.077 50 D HN 1.027 nan 8.370 nan 0.000 0.432 51 T N -2.862 111.849 114.554 0.262 0.000 12.127 51 T HA -0.321 4.029 4.350 -0.000 0.000 0.407 51 T C 1.036 175.878 174.700 0.237 0.000 1.530 51 T CA 2.982 65.271 62.100 0.316 0.000 2.499 51 T CB -1.628 67.435 68.868 0.324 0.000 2.756 51 T HN 0.869 nan 8.240 nan 0.000 0.804 52 S N -0.159 115.592 115.700 0.085 0.000 2.787 52 S HA 0.421 4.891 4.470 -0.000 0.000 0.255 52 S C -0.053 174.480 174.600 -0.111 0.000 1.051 52 S CA -0.562 57.644 58.200 0.009 0.000 1.124 52 S CB 0.776 63.985 63.200 0.015 0.000 1.104 52 S HN 0.543 nan 8.310 nan 0.000 0.623 53 K N 1.617 121.830 120.400 -0.313 0.000 2.130 53 K HA 0.565 4.885 4.320 -0.000 0.000 0.268 53 K C -0.950 175.401 176.600 -0.415 0.000 0.983 53 K CA -0.436 55.530 56.287 -0.536 0.000 0.893 53 K CB 1.377 33.218 32.500 -1.099 0.000 1.066 53 K HN 0.229 nan 8.250 nan 0.000 0.450 54 L N 4.714 125.853 121.223 -0.139 0.000 2.289 54 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 54 L C -2.122 174.833 176.870 0.142 0.000 1.049 54 L CA -2.185 52.647 54.840 -0.014 0.000 0.804 54 L CB 1.146 43.172 42.059 -0.054 0.000 1.195 54 L HN 0.366 nan 8.230 nan 0.000 0.428 55 P HA 0.162 nan 4.420 nan 0.000 0.276 55 P C -0.689 176.558 177.300 -0.089 0.000 1.261 55 P CA -0.525 62.586 63.100 0.019 0.000 0.800 55 P CB 0.643 32.283 31.700 -0.099 0.000 1.066 56 S N 0.406 116.055 115.700 -0.085 0.000 2.546 56 S HA 0.329 4.799 4.470 -0.000 0.000 0.290 56 S C 1.470 175.989 174.600 -0.135 0.000 1.290 56 S CA 0.974 59.122 58.200 -0.087 0.000 1.069 56 S CB -0.555 62.606 63.200 -0.066 0.000 0.846 56 S HN 0.925 nan 8.310 nan 0.000 0.495 57 G N 1.713 110.437 108.800 -0.125 0.000 2.284 57 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.230 57 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.230 57 G C 0.143 174.899 174.900 -0.239 0.000 1.021 57 G CA -0.113 44.901 45.100 -0.143 0.000 0.619 57 G HN 0.774 nan 8.290 nan 0.000 0.510 58 V N 3.518 123.195 119.914 -0.395 0.000 2.479 58 V HA 0.358 4.477 4.120 -0.000 0.000 0.281 58 V C -1.165 174.784 176.094 -0.241 0.000 1.031 58 V CA -0.802 61.120 62.300 -0.631 0.000 1.038 58 V CB 0.809 32.076 31.823 -0.927 0.000 0.981 58 V HN 0.230 nan 8.190 nan 0.000 0.478 59 P HA 0.033 nan 4.420 nan 0.000 0.265 59 P C 1.138 178.561 177.300 0.205 0.000 1.187 59 P CA 0.430 63.627 63.100 0.163 0.000 0.766 59 P CB 0.590 32.506 31.700 0.359 0.000 0.820 60 G N 3.346 112.212 108.800 0.111 0.000 2.498 60 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.219 60 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.219 60 G C 1.206 176.147 174.900 0.068 0.000 1.119 60 G CA 0.190 45.335 45.100 0.075 0.000 0.766 60 G HN 0.625 nan 8.290 nan 0.000 0.552 61 R N -0.945 119.588 120.500 0.056 0.000 2.285 61 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 61 R C -0.046 176.142 176.300 -0.187 0.000 1.068 61 R CA 0.063 56.110 56.100 -0.088 0.000 1.004 61 R CB -0.367 29.834 30.300 -0.165 0.000 0.873 61 R HN 0.255 nan 8.270 nan 0.000 0.467 62 F N 2.044 121.996 119.950 0.004 0.000 2.404 62 F HA 0.260 4.787 4.527 -0.000 0.000 0.345 62 F C 0.677 176.447 175.800 -0.050 0.000 1.110 62 F CA -0.227 57.768 58.000 -0.007 0.000 1.130 62 F CB 1.530 40.574 39.000 0.074 0.000 1.129 62 F HN 0.087 nan 8.300 nan 0.000 0.500 63 S N 1.387 117.124 115.700 0.062 0.000 2.697 63 S HA 0.994 5.464 4.470 -0.000 0.000 0.289 63 S C -0.624 173.949 174.600 -0.045 0.000 1.149 63 S CA -0.798 57.405 58.200 0.005 0.000 0.850 63 S CB 1.926 65.110 63.200 -0.027 0.000 1.151 63 S HN 0.964 nan 8.310 nan 0.000 0.491 64 G N -0.143 108.641 108.800 -0.027 0.000 2.742 64 G HA2 0.669 4.629 3.960 -0.000 0.000 0.296 64 G HA3 0.669 4.629 3.960 -0.000 0.000 0.296 64 G C -1.037 173.899 174.900 0.059 0.000 1.436 64 G CA -0.151 44.940 45.100 -0.014 0.000 0.928 64 G HN 1.649 nan 8.290 nan 0.000 0.520 65 S N -0.667 115.097 115.700 0.106 0.000 2.615 65 S HA 0.989 5.458 4.470 -0.000 0.000 0.269 65 S C -0.172 174.508 174.600 0.133 0.000 1.161 65 S CA -0.024 58.234 58.200 0.097 0.000 0.817 65 S CB 1.797 65.012 63.200 0.025 0.000 1.131 65 S HN 2.658 nan 8.310 nan 0.000 0.467 66 G N -0.352 108.449 108.800 0.002 0.000 2.353 66 G HA2 0.521 4.481 3.960 -0.000 0.000 0.308 66 G HA3 0.521 4.481 3.960 -0.000 0.000 0.308 66 G C -0.944 173.648 174.900 -0.512 0.000 1.418 66 G CA 0.092 45.004 45.100 -0.313 0.000 0.966 66 G HN 1.906 nan 8.290 nan 0.000 0.638 67 S N -1.475 113.685 115.700 -0.901 0.000 2.586 67 S HA 0.715 5.185 4.470 -0.000 0.000 0.277 67 S C 1.088 175.440 174.600 -0.414 0.000 1.131 67 S CA 1.179 59.082 58.200 -0.494 0.000 0.848 67 S CB 0.886 63.964 63.200 -0.203 0.000 1.091 67 S HN 2.962 nan 8.310 nan 0.000 0.453 68 G N 2.609 111.333 108.800 -0.127 0.000 3.581 68 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.336 68 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.336 68 G C 0.914 175.842 174.900 0.047 0.000 1.259 68 G CA 1.829 46.907 45.100 -0.036 0.000 1.001 68 G HN 2.139 nan 8.290 nan 0.000 0.662 69 T N -3.311 111.239 114.554 -0.007 0.000 3.058 69 T HA 0.629 4.979 4.350 -0.000 0.000 0.278 69 T C 0.364 175.116 174.700 0.087 0.000 0.974 69 T CA 1.264 63.417 62.100 0.089 0.000 0.893 69 T CB 0.736 69.631 68.868 0.045 0.000 1.138 69 T HN 1.409 nan 8.240 nan 0.000 0.529 70 S N 0.549 116.184 115.700 -0.108 0.000 2.647 70 S HA 0.738 5.208 4.470 -0.000 0.000 0.300 70 S C -1.865 172.555 174.600 -0.300 0.000 1.129 70 S CA -0.573 57.587 58.200 -0.067 0.000 1.029 70 S CB 0.663 63.828 63.200 -0.059 0.000 1.007 70 S HN 0.353 nan 8.310 nan 0.000 0.484 71 Y N 1.400 121.784 120.300 0.139 0.000 2.605 71 Y HA 0.721 5.271 4.550 -0.000 0.000 0.343 71 Y C 0.347 176.443 175.900 0.327 0.000 1.036 71 Y CA -0.707 57.530 58.100 0.228 0.000 1.065 71 Y CB 2.288 40.918 38.460 0.282 0.000 1.288 71 Y HN 0.702 nan 8.280 nan 0.000 0.481 72 S N 1.187 117.150 115.700 0.439 0.000 2.579 72 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 72 S C -1.849 172.670 174.600 -0.134 0.000 1.141 72 S CA -0.918 57.402 58.200 0.200 0.000 0.843 72 S CB 2.043 65.278 63.200 0.059 0.000 1.122 72 S HN 0.771 nan 8.310 nan 0.000 0.468 73 L N 1.234 122.113 121.223 -0.572 0.000 2.381 73 L HA 0.782 5.121 4.340 -0.000 0.000 0.274 73 L C -1.242 175.372 176.870 -0.425 0.000 0.988 73 L CA 0.015 54.391 54.840 -0.775 0.000 0.824 73 L CB 2.004 43.142 42.059 -1.536 0.000 1.263 73 L HN 0.883 nan 8.230 nan 0.000 0.410 74 T N 5.593 119.985 114.554 -0.271 0.000 2.887 74 T HA 0.604 4.954 4.350 -0.000 0.000 0.288 74 T C -0.463 174.082 174.700 -0.259 0.000 1.021 74 T CA -0.313 61.654 62.100 -0.221 0.000 1.000 74 T CB 1.612 70.391 68.868 -0.149 0.000 1.034 74 T HN 0.418 nan 8.240 nan 0.000 0.467 75 I N 2.683 123.061 120.570 -0.320 0.000 2.420 75 I HA 0.180 4.350 4.170 -0.000 0.000 0.282 75 I C 1.635 177.578 176.117 -0.290 0.000 1.019 75 I CA -0.594 60.422 61.300 -0.472 0.000 1.130 75 I CB 1.755 39.400 38.000 -0.592 0.000 1.262 75 I HN 0.807 nan 8.210 nan 0.000 0.454 76 S N 3.536 119.097 115.700 -0.232 0.000 2.368 76 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 76 S C 0.988 175.510 174.600 -0.131 0.000 1.044 76 S CA 1.305 59.418 58.200 -0.146 0.000 1.062 76 S CB -0.077 63.057 63.200 -0.109 0.000 0.931 76 S HN 0.601 nan 8.310 nan 0.000 0.440 77 S N 0.428 116.040 115.700 -0.148 0.000 2.775 77 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 77 S C -0.596 173.928 174.600 -0.127 0.000 1.156 77 S CA -0.778 57.356 58.200 -0.110 0.000 1.081 77 S CB 0.697 63.853 63.200 -0.072 0.000 1.054 77 S HN 0.533 nan 8.310 nan 0.000 0.482 78 M N 4.301 123.829 119.600 -0.119 0.000 2.245 78 M HA 0.256 4.736 4.480 -0.000 0.000 0.335 78 M C -0.219 176.052 176.300 -0.048 0.000 1.155 78 M CA 1.378 56.618 55.300 -0.101 0.000 1.055 78 M CB 0.127 32.685 32.600 -0.070 0.000 1.670 78 M HN 0.677 nan 8.290 nan 0.000 0.447 79 E N 2.537 122.729 120.200 -0.014 0.000 2.343 79 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 79 E C 0.297 176.921 176.600 0.040 0.000 0.895 79 E CA -0.256 56.156 56.400 0.021 0.000 0.767 79 E CB 1.649 31.380 29.700 0.050 0.000 1.248 79 E HN 0.862 nan 8.360 nan 0.000 0.440 80 A N 2.206 125.040 122.820 0.023 0.000 1.903 80 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 80 A C 1.769 179.376 177.584 0.038 0.000 1.191 80 A CA 2.299 54.344 52.037 0.013 0.000 0.638 80 A CB -0.751 18.242 19.000 -0.011 0.000 0.823 80 A HN 0.805 nan 8.150 nan 0.000 0.451 81 E N -0.640 119.596 120.200 0.061 0.000 2.463 81 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 81 E C 0.254 176.926 176.600 0.119 0.000 1.045 81 E CA 1.159 57.605 56.400 0.078 0.000 0.872 81 E CB -0.323 29.438 29.700 0.101 0.000 0.797 81 E HN 0.515 nan 8.360 nan 0.000 0.538 82 D N 1.261 121.763 120.400 0.169 0.000 2.355 82 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 82 D C 0.278 176.717 176.300 0.233 0.000 1.004 82 D CA 0.574 54.747 54.000 0.288 0.000 0.880 82 D CB 0.204 41.183 40.800 0.300 0.000 0.911 82 D HN 0.306 nan 8.370 nan 0.000 0.528 83 A N 0.697 123.588 122.820 0.119 0.000 2.491 83 A HA 0.510 4.830 4.320 -0.000 0.000 0.261 83 A C 0.439 178.043 177.584 0.034 0.000 1.101 83 A CA 0.504 52.596 52.037 0.092 0.000 0.772 83 A CB 0.012 19.037 19.000 0.041 0.000 1.043 83 A HN 0.211 nan 8.150 nan 0.000 0.501 84 A N 2.197 125.042 122.820 0.042 0.000 2.361 84 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 84 A C -0.353 177.164 177.584 -0.111 0.000 1.036 84 A CA -0.313 51.647 52.037 -0.128 0.000 0.589 84 A CB 0.074 18.840 19.000 -0.390 0.000 1.418 84 A HN 0.970 nan 8.150 nan 0.000 0.539 85 T N 0.987 115.399 114.554 -0.237 0.000 2.797 85 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 85 T C -1.490 172.984 174.700 -0.377 0.000 0.991 85 T CA 0.228 62.201 62.100 -0.212 0.000 0.979 85 T CB 0.402 69.122 68.868 -0.246 0.000 0.943 85 T HN 0.367 nan 8.240 nan 0.000 0.444 86 Y N 1.751 121.970 120.300 -0.136 0.000 2.352 86 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 86 Y C -0.529 175.402 175.900 0.051 0.000 0.992 86 Y CA -1.162 56.992 58.100 0.089 0.000 1.100 86 Y CB 1.074 39.691 38.460 0.261 0.000 1.192 86 Y HN 0.582 nan 8.280 nan 0.000 0.458 87 Y N 1.826 122.409 120.300 0.472 0.000 2.393 87 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 87 Y C 0.239 176.322 175.900 0.305 0.000 0.988 87 Y CA -1.322 56.996 58.100 0.365 0.000 1.078 87 Y CB 1.258 39.910 38.460 0.320 0.000 1.203 87 Y HN 0.745 nan 8.280 nan 0.000 0.453 88 c N 1.654 120.301 118.600 0.077 0.000 2.335 88 c HA 0.832 5.402 4.570 -0.000 0.000 0.363 88 c C -0.510 173.511 174.090 -0.116 0.000 1.198 88 c CA -0.629 55.427 56.329 -0.454 0.000 2.279 88 c CB 1.278 43.130 42.510 -1.097 0.000 2.334 88 c HN 0.909 nan 8.230 nan 0.000 0.559 89 Q N 0.976 120.632 119.800 -0.241 0.000 2.353 89 Q HA 0.507 4.847 4.340 -0.000 0.000 0.275 89 Q C -1.710 174.156 176.000 -0.223 0.000 1.029 89 Q CA -0.123 55.485 55.803 -0.324 0.000 0.848 89 Q CB 2.280 30.654 28.738 -0.607 0.000 1.390 89 Q HN 0.966 nan 8.270 nan 0.000 0.401 90 Q N 1.447 121.123 119.800 -0.206 0.000 2.348 90 Q HA 0.621 4.961 4.340 -0.000 0.000 0.271 90 Q C -0.687 175.327 176.000 0.023 0.000 1.067 90 Q CA -0.550 55.163 55.803 -0.150 0.000 0.839 90 Q CB 0.967 29.564 28.738 -0.236 0.000 1.354 90 Q HN 0.775 nan 8.270 nan 0.000 0.447 91 W N 0.186 121.352 121.300 -0.223 0.000 2.055 91 W HA 0.357 5.017 4.660 -0.000 0.000 0.293 91 W C 0.002 176.465 176.519 -0.093 0.000 0.886 91 W CA 0.152 57.413 57.345 -0.139 0.000 1.384 91 W CB -0.033 29.369 29.460 -0.096 0.000 1.068 91 W HN 0.604 nan 8.180 nan 0.000 0.513 92 S N 0.159 115.555 115.700 -0.507 0.000 2.555 92 S HA 0.165 4.635 4.470 -0.000 0.000 0.230 92 S C 0.615 175.111 174.600 -0.173 0.000 0.978 92 S CA 0.461 58.416 58.200 -0.410 0.000 0.934 92 S CB -0.224 62.718 63.200 -0.429 0.000 0.766 92 S HN 0.126 nan 8.310 nan 0.000 0.533 93 S N 1.651 117.286 115.700 -0.108 0.000 2.569 93 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 93 S C -1.124 173.473 174.600 -0.005 0.000 1.111 93 S CA -0.882 57.289 58.200 -0.048 0.000 0.887 93 S CB 1.573 64.743 63.200 -0.051 0.000 1.095 93 S HN 0.335 nan 8.310 nan 0.000 0.476 94 N N 3.056 121.761 118.700 0.009 0.000 2.417 94 N HA 0.471 5.210 4.740 -0.000 0.000 0.274 94 N C -2.723 172.798 175.510 0.019 0.000 0.987 94 N CA -1.660 51.406 53.050 0.026 0.000 0.912 94 N CB 0.991 39.498 38.487 0.033 0.000 1.177 94 N HN 0.331 nan 8.380 nan 0.000 0.490 95 P HA 0.221 nan 4.420 nan 0.000 0.271 95 P C -2.653 174.663 177.300 0.028 0.000 1.216 95 P CA -1.053 62.069 63.100 0.036 0.000 0.771 95 P CB 0.402 32.128 31.700 0.043 0.000 0.864 96 P HA 0.023 nan 4.420 nan 0.000 0.220 96 P C 0.334 177.583 177.300 -0.084 0.000 1.806 96 P CA -0.109 62.998 63.100 0.012 0.000 0.976 96 P CB -0.760 30.992 31.700 0.086 0.000 1.952 97 T N -0.671 113.860 114.554 -0.038 0.000 2.908 97 T HA 0.114 4.464 4.350 -0.000 0.000 0.325 97 T C 0.013 174.652 174.700 -0.102 0.000 1.092 97 T CA 0.138 62.242 62.100 0.008 0.000 1.125 97 T CB 0.017 68.907 68.868 0.037 0.000 1.016 97 T HN -0.010 nan 8.240 nan 0.000 0.550 98 F N 0.448 120.398 119.950 -0.000 0.000 2.483 98 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 98 F C 1.238 177.066 175.800 0.047 0.000 1.064 98 F CA -0.535 57.473 58.000 0.013 0.000 0.986 98 F CB 1.303 40.275 39.000 -0.047 0.000 1.218 98 F HN 0.975 nan 8.300 nan 0.000 0.484 99 G N -0.031 108.937 108.800 0.280 0.000 2.588 99 G HA2 0.438 4.398 3.960 -0.000 0.000 0.281 99 G HA3 0.438 4.398 3.960 -0.000 0.000 0.281 99 G C 0.427 175.515 174.900 0.314 0.000 1.236 99 G CA -0.182 45.046 45.100 0.214 0.000 0.969 99 G HN 0.853 nan 8.290 nan 0.000 0.504 100 A N -1.320 121.638 122.820 0.230 0.000 2.208 100 A HA 0.555 4.875 4.320 -0.000 0.000 0.209 100 A C 1.405 179.121 177.584 0.221 0.000 1.161 100 A CA 1.360 53.542 52.037 0.241 0.000 0.782 100 A CB -0.838 18.246 19.000 0.140 0.000 0.816 100 A HN 2.522 nan 8.150 nan 0.000 0.477 101 G N -2.343 106.528 108.800 0.118 0.000 2.663 101 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 101 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 101 G C -0.479 174.389 174.900 -0.053 0.000 1.246 101 G CA -0.332 44.648 45.100 -0.199 0.000 0.795 101 G HN 0.560 nan 8.290 nan 0.000 0.627 102 T N 1.079 115.622 114.554 -0.019 0.000 2.815 102 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 102 T C 0.238 174.975 174.700 0.062 0.000 1.000 102 T CA -0.461 61.684 62.100 0.075 0.000 0.958 102 T CB 1.214 70.183 68.868 0.168 0.000 0.944 102 T HN 0.704 nan 8.240 nan 0.000 0.442 103 K N 4.106 124.529 120.400 0.039 0.000 2.267 103 K HA 0.462 4.782 4.320 -0.000 0.000 0.282 103 K C -0.804 175.853 176.600 0.095 0.000 1.078 103 K CA -0.712 55.604 56.287 0.049 0.000 0.903 103 K CB 0.312 32.830 32.500 0.030 0.000 1.111 103 K HN 0.304 nan 8.250 nan 0.000 0.475 104 L N 4.630 125.941 121.223 0.146 0.000 2.265 104 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 104 L C -1.033 175.918 176.870 0.135 0.000 1.033 104 L CA 0.237 55.167 54.840 0.149 0.000 0.814 104 L CB 1.108 43.295 42.059 0.215 0.000 1.203 104 L HN 0.698 nan 8.230 nan 0.000 0.423 105 E N 3.328 123.605 120.200 0.129 0.000 2.263 105 E HA 0.601 4.951 4.350 -0.000 0.000 0.264 105 E C -1.213 175.460 176.600 0.122 0.000 0.923 105 E CA -1.133 55.354 56.400 0.146 0.000 0.802 105 E CB 2.335 32.177 29.700 0.236 0.000 1.228 105 E HN 0.364 nan 8.360 nan 0.000 0.417 106 V N 1.793 121.758 119.914 0.086 0.000 2.539 106 V HA 0.242 4.362 4.120 -0.000 0.000 0.292 106 V C 0.102 176.206 176.094 0.016 0.000 1.045 106 V CA -0.795 61.525 62.300 0.033 0.000 0.945 106 V CB 1.193 33.002 31.823 -0.023 0.000 0.993 106 V HN 0.537 nan 8.190 nan 0.000 0.464 107 K N 3.483 123.886 120.400 0.006 0.000 2.126 107 K HA 0.739 5.059 4.320 -0.000 0.000 0.257 107 K C -0.172 176.254 176.600 -0.290 0.000 1.007 107 K CA -0.562 55.705 56.287 -0.034 0.000 0.928 107 K CB 0.969 33.511 32.500 0.069 0.000 1.013 107 K HN 0.862 nan 8.250 nan 0.000 0.473 108 R N -1.030 119.133 120.500 -0.562 0.000 2.728 108 R HA 0.502 4.842 4.340 -0.000 0.000 0.274 108 R C -1.604 174.513 176.300 -0.306 0.000 1.030 108 R CA -1.061 54.767 56.100 -0.454 0.000 0.876 108 R CB 0.578 30.555 30.300 -0.539 0.000 1.259 108 R HN 0.538 nan 8.270 nan 0.000 0.468 109 A N 1.280 124.030 122.820 -0.116 0.000 2.511 109 A HA 0.179 4.499 4.320 -0.000 0.000 0.242 109 A C -0.424 177.254 177.584 0.158 0.000 1.069 109 A CA 0.069 52.126 52.037 0.034 0.000 0.763 109 A CB -0.207 18.809 19.000 0.026 0.000 1.001 109 A HN 0.622 nan 8.150 nan 0.000 0.498 110 D N 0.438 121.000 120.400 0.270 0.000 2.478 110 D HA 0.383 5.023 4.640 -0.000 0.000 0.234 110 D C 0.178 176.645 176.300 0.278 0.000 1.154 110 D CA 1.766 55.988 54.000 0.369 0.000 0.874 110 D CB 0.682 41.649 40.800 0.278 0.000 1.198 110 D HN 0.801 nan 8.370 nan 0.000 0.455 111 A N 0.899 123.911 122.820 0.321 0.000 2.456 111 A HA 0.623 4.943 4.320 -0.000 0.000 0.288 111 A C -0.308 177.363 177.584 0.145 0.000 1.042 111 A CA -0.596 51.563 52.037 0.203 0.000 0.738 111 A CB 1.213 20.317 19.000 0.173 0.000 1.266 111 A HN 0.557 nan 8.150 nan 0.000 0.407 112 A N 4.195 127.074 122.820 0.098 0.000 2.483 112 A HA 0.628 4.948 4.320 -0.000 0.000 0.238 112 A C -2.070 175.508 177.584 -0.009 0.000 1.070 112 A CA -0.794 51.250 52.037 0.012 0.000 0.770 112 A CB -0.378 18.649 19.000 0.045 0.000 1.008 112 A HN 0.598 nan 8.150 nan 0.000 0.497 113 P HA 0.213 nan 4.420 nan 0.000 0.278 113 P C -0.579 176.734 177.300 0.022 0.000 1.238 113 P CA -0.076 63.020 63.100 -0.007 0.000 0.794 113 P CB 0.826 32.322 31.700 -0.339 0.000 0.955 114 T N 2.007 116.616 114.554 0.091 0.000 2.738 114 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 114 T C 0.295 175.043 174.700 0.080 0.000 0.962 114 T CA -0.272 61.871 62.100 0.072 0.000 0.972 114 T CB 0.115 69.036 68.868 0.088 0.000 0.928 114 T HN 0.092 nan 8.240 nan 0.000 0.474 115 V N 3.416 123.348 119.914 0.029 0.000 2.567 115 V HA 0.630 4.750 4.120 -0.000 0.000 0.289 115 V C 0.339 176.451 176.094 0.030 0.000 1.049 115 V CA -0.461 61.849 62.300 0.016 0.000 0.969 115 V CB 1.734 33.520 31.823 -0.061 0.000 0.995 115 V HN 0.895 nan 8.190 nan 0.000 0.471 116 S N 3.531 119.272 115.700 0.068 0.000 2.536 116 S HA 0.678 5.148 4.470 -0.000 0.000 0.271 116 S C -0.955 173.639 174.600 -0.009 0.000 1.134 116 S CA -0.401 57.824 58.200 0.041 0.000 0.897 116 S CB 1.877 65.258 63.200 0.301 0.000 1.094 116 S HN 0.681 nan 8.310 nan 0.000 0.473 117 I N 2.530 122.955 120.570 -0.241 0.000 2.608 117 I HA 0.679 4.849 4.170 -0.000 0.000 0.295 117 I C -2.016 173.900 176.117 -0.334 0.000 1.049 117 I CA -0.984 60.228 61.300 -0.147 0.000 1.063 117 I CB 1.141 39.050 38.000 -0.153 0.000 1.248 117 I HN 0.574 nan 8.210 nan 0.000 0.424 118 F N 6.716 126.660 119.950 -0.009 0.000 2.536 118 F HA 0.561 5.088 4.527 -0.000 0.000 0.322 118 F C -2.358 173.458 175.800 0.027 0.000 1.144 118 F CA -2.265 55.745 58.000 0.016 0.000 0.924 118 F CB 1.338 40.351 39.000 0.022 0.000 1.181 118 F HN 0.220 nan 8.300 nan 0.000 0.438 119 P HA 0.264 nan 4.420 nan 0.000 0.274 119 P C -2.434 174.931 177.300 0.109 0.000 1.231 119 P CA -1.052 62.114 63.100 0.110 0.000 0.790 119 P CB 0.149 31.889 31.700 0.066 0.000 0.951 120 P HA -0.057 nan 4.420 nan 0.000 0.268 120 P C -0.141 177.191 177.300 0.053 0.000 1.189 120 P CA 0.445 63.573 63.100 0.048 0.000 0.771 120 P CB 0.110 31.825 31.700 0.026 0.000 0.822 121 S N -0.149 115.576 115.700 0.041 0.000 2.610 121 S HA 0.145 4.615 4.470 -0.000 0.000 0.273 121 S C 1.469 176.086 174.600 0.028 0.000 1.274 121 S CA -0.114 58.110 58.200 0.040 0.000 1.023 121 S CB 1.190 64.409 63.200 0.031 0.000 0.962 121 S HN 0.411 nan 8.310 nan 0.000 0.523 122 S N 0.769 116.486 115.700 0.028 0.000 2.420 122 S HA -0.175 4.295 4.470 -0.000 0.000 0.237 122 S C 1.396 176.004 174.600 0.014 0.000 1.023 122 S CA 1.841 60.054 58.200 0.021 0.000 0.991 122 S CB -0.573 62.639 63.200 0.021 0.000 0.792 122 S HN 0.816 nan 8.310 nan 0.000 0.488 123 E N 0.345 120.553 120.200 0.013 0.000 2.057 123 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 123 E C 2.227 178.829 176.600 0.004 0.000 0.969 123 E CA 0.574 56.979 56.400 0.008 0.000 0.812 123 E CB -0.375 29.328 29.700 0.007 0.000 0.777 123 E HN 0.468 nan 8.360 nan 0.000 0.455 124 Q N 0.615 120.417 119.800 0.004 0.000 2.217 124 Q HA -0.208 4.132 4.340 -0.000 0.000 0.209 124 Q C 1.988 177.986 176.000 -0.003 0.000 0.988 124 Q CA 1.109 56.911 55.803 -0.002 0.000 0.878 124 Q CB -0.095 28.641 28.738 -0.004 0.000 0.909 124 Q HN 0.317 nan 8.270 nan 0.000 0.424 125 L N -0.420 120.804 121.223 0.001 0.000 2.362 125 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 125 L C 2.087 178.957 176.870 -0.001 0.000 1.134 125 L CA 0.977 55.818 54.840 0.000 0.000 0.807 125 L CB -0.218 41.843 42.059 0.005 0.000 0.927 125 L HN 0.190 nan 8.230 nan 0.000 0.447 126 T N -1.907 112.647 114.554 -0.000 0.000 2.985 126 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 126 T C 1.958 176.656 174.700 -0.003 0.000 1.076 126 T CA 1.049 63.149 62.100 -0.001 0.000 1.135 126 T CB 0.174 69.043 68.868 0.001 0.000 0.890 126 T HN 0.201 nan 8.240 nan 0.000 0.480 127 S N -0.540 115.157 115.700 -0.005 0.000 2.511 127 S HA 0.424 4.894 4.470 -0.000 0.000 0.214 127 S C 1.717 176.312 174.600 -0.009 0.000 0.997 127 S CA 0.475 58.671 58.200 -0.006 0.000 0.908 127 S CB 0.624 63.819 63.200 -0.007 0.000 0.803 127 S HN 0.659 nan 8.310 nan 0.000 0.504 128 G N 0.342 109.136 108.800 -0.010 0.000 3.110 128 G HA2 0.077 4.037 3.960 -0.000 0.000 0.205 128 G HA3 0.077 4.037 3.960 -0.000 0.000 0.205 128 G C 0.180 175.070 174.900 -0.016 0.000 1.019 128 G CA -0.203 44.889 45.100 -0.012 0.000 0.826 128 G HN 0.715 nan 8.290 nan 0.000 0.481 129 G N -0.409 108.380 108.800 -0.019 0.000 2.685 129 G HA2 0.870 4.830 3.960 -0.000 0.000 0.298 129 G HA3 0.870 4.830 3.960 -0.000 0.000 0.298 129 G C -0.767 174.117 174.900 -0.026 0.000 1.277 129 G CA 0.087 45.172 45.100 -0.026 0.000 0.986 129 G HN 1.482 nan 8.290 nan 0.000 0.487 130 A N -0.190 122.609 122.820 -0.035 0.000 2.381 130 A HA 0.757 5.077 4.320 -0.000 0.000 0.299 130 A C -0.532 177.019 177.584 -0.055 0.000 1.049 130 A CA -0.480 51.537 52.037 -0.034 0.000 0.715 130 A CB 1.654 20.638 19.000 -0.027 0.000 1.222 130 A HN 0.785 nan 8.150 nan 0.000 0.428 131 S N 1.074 116.746 115.700 -0.047 0.000 2.596 131 S HA 0.515 4.985 4.470 -0.000 0.000 0.318 131 S C -0.572 174.002 174.600 -0.043 0.000 1.097 131 S CA -0.430 57.727 58.200 -0.072 0.000 1.080 131 S CB 1.384 64.543 63.200 -0.068 0.000 0.991 131 S HN 0.652 nan 8.310 nan 0.000 0.471 132 V N 4.471 124.344 119.914 -0.070 0.000 2.350 132 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 132 V C -0.130 176.029 176.094 0.107 0.000 1.028 132 V CA -0.605 61.727 62.300 0.053 0.000 0.860 132 V CB 1.141 33.040 31.823 0.127 0.000 0.990 132 V HN 0.655 nan 8.190 nan 0.000 0.453 133 V N 4.072 124.056 119.914 0.116 0.000 2.472 133 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 133 V C -0.028 176.076 176.094 0.017 0.000 1.037 133 V CA -0.486 61.805 62.300 -0.014 0.000 0.908 133 V CB 1.696 33.332 31.823 -0.313 0.000 0.985 133 V HN 0.972 nan 8.190 nan 0.000 0.454 134 c N 6.561 125.130 118.600 -0.051 0.000 2.344 134 c HA 0.691 5.261 4.570 -0.000 0.000 0.326 134 c C -0.688 173.308 174.090 -0.156 0.000 1.201 134 c CA -0.724 55.547 56.329 -0.097 0.000 1.410 134 c CB -0.582 41.812 42.510 -0.194 0.000 2.070 134 c HN 0.677 nan 8.230 nan 0.000 0.445 135 F N 6.210 126.275 119.950 0.192 0.000 2.411 135 F HA 0.607 5.134 4.527 -0.000 0.000 0.350 135 F C 0.050 175.919 175.800 0.114 0.000 1.114 135 F CA -0.792 57.295 58.000 0.146 0.000 1.135 135 F CB 1.071 40.173 39.000 0.170 0.000 1.120 135 F HN 0.293 nan 8.300 nan 0.000 0.495 136 L N 5.080 126.495 121.223 0.320 0.000 2.337 136 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 136 L C -0.644 176.466 176.870 0.399 0.000 1.018 136 L CA -0.445 54.542 54.840 0.244 0.000 0.876 136 L CB 0.300 42.422 42.059 0.106 0.000 1.236 136 L HN 0.412 nan 8.230 nan 0.000 0.436 137 N N 2.106 120.991 118.700 0.308 0.000 2.417 137 N HA 0.384 5.124 4.740 -0.000 0.000 0.300 137 N C -0.374 175.274 175.510 0.231 0.000 1.102 137 N CA -0.894 52.307 53.050 0.252 0.000 0.886 137 N CB 1.105 39.670 38.487 0.130 0.000 1.203 137 N HN 0.393 nan 8.380 nan 0.000 0.496 138 N N -0.256 118.519 118.700 0.124 0.000 2.641 138 N HA -0.206 4.534 4.740 -0.000 0.000 0.267 138 N C -1.471 174.124 175.510 0.142 0.000 1.087 138 N CA 0.597 53.680 53.050 0.055 0.000 0.731 138 N CB -1.613 36.900 38.487 0.043 0.000 0.886 138 N HN 0.517 nan 8.380 nan 0.000 0.547 139 F N -1.715 118.283 119.950 0.080 0.000 2.563 139 F HA 0.809 5.336 4.527 -0.000 0.000 0.316 139 F C -0.604 175.334 175.800 0.231 0.000 1.076 139 F CA -1.450 56.560 58.000 0.017 0.000 0.921 139 F CB 1.465 40.318 39.000 -0.245 0.000 1.209 139 F HN 0.054 nan 8.300 nan 0.000 0.462 140 Y N 4.024 124.501 120.300 0.296 0.000 2.470 140 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 140 Y C -2.725 173.494 175.900 0.533 0.000 1.021 140 Y CA -2.311 56.022 58.100 0.388 0.000 1.025 140 Y CB 2.720 41.308 38.460 0.213 0.000 1.266 140 Y HN 0.523 nan 8.280 nan 0.000 0.448 141 P HA 0.059 nan 4.420 nan 0.000 0.288 141 P C -0.544 176.797 177.300 0.069 0.000 1.291 141 P CA 0.034 62.799 63.100 -0.558 0.000 0.766 141 P CB 0.932 32.357 31.700 -0.460 0.000 1.242 142 K N -1.236 118.994 120.400 -0.284 0.000 2.418 142 K HA 0.069 4.389 4.320 -0.000 0.000 0.195 142 K C -0.362 176.285 176.600 0.078 0.000 1.035 142 K CA 0.346 56.451 56.287 -0.303 0.000 1.003 142 K CB -0.547 31.243 32.500 -1.184 0.000 0.793 142 K HN 0.138 nan 8.250 nan 0.000 0.494 143 D N 1.803 122.211 120.400 0.014 0.000 2.382 143 D HA 0.224 4.864 4.640 -0.000 0.000 0.259 143 D C -0.783 175.595 176.300 0.129 0.000 1.224 143 D CA 0.448 54.452 54.000 0.006 0.000 0.894 143 D CB 0.778 41.522 40.800 -0.093 0.000 1.127 143 D HN 0.282 nan 8.370 nan 0.000 0.487 144 I N 2.120 122.773 120.570 0.138 0.000 2.787 144 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 144 I C -1.653 174.512 176.117 0.080 0.000 1.365 144 I CA -0.789 60.564 61.300 0.088 0.000 1.029 144 I CB 1.846 39.794 38.000 -0.086 0.000 1.313 144 I HN 0.121 nan 8.210 nan 0.000 0.431 145 N N 5.200 123.917 118.700 0.029 0.000 2.399 145 N HA 0.569 5.309 4.740 -0.000 0.000 0.284 145 N C -1.260 174.260 175.510 0.017 0.000 1.025 145 N CA -0.359 52.721 53.050 0.049 0.000 0.885 145 N CB 2.228 40.734 38.487 0.031 0.000 1.339 145 N HN 0.373 nan 8.380 nan 0.000 0.487 146 V N 0.027 119.972 119.914 0.051 0.000 2.532 146 V HA 0.714 4.834 4.120 -0.000 0.000 0.295 146 V C -0.097 176.010 176.094 0.022 0.000 1.041 146 V CA -0.600 61.696 62.300 -0.006 0.000 0.926 146 V CB 1.458 33.293 31.823 0.020 0.000 0.992 146 V HN 0.533 nan 8.190 nan 0.000 0.457 147 K N 3.437 123.787 120.400 -0.083 0.000 2.422 147 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 147 K C -2.071 174.444 176.600 -0.141 0.000 0.933 147 K CA -0.449 55.831 56.287 -0.011 0.000 0.798 147 K CB 1.910 34.403 32.500 -0.012 0.000 1.238 147 K HN 0.804 nan 8.250 nan 0.000 0.428 148 W N 3.810 125.103 121.300 -0.012 0.000 2.318 148 W HA 0.449 5.109 4.660 -0.000 0.000 0.315 148 W C -0.103 176.408 176.519 -0.013 0.000 1.033 148 W CA -0.553 56.783 57.345 -0.016 0.000 1.275 148 W CB 1.414 30.863 29.460 -0.019 0.000 1.250 148 W HN 0.397 nan 8.180 nan 0.000 0.421 158 G N 0.307 109.036 108.800 -0.119 0.000 2.137 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 158 G C -0.558 174.215 174.900 -0.212 0.000 1.002 158 G CA 0.405 45.419 45.100 -0.145 0.000 0.702 158 G HN 0.379 nan 8.290 nan 0.000 0.515 159 V N 1.256 121.043 119.914 -0.211 0.000 2.370 159 V HA 0.626 4.745 4.120 -0.000 0.000 0.279 159 V C 0.595 176.600 176.094 -0.148 0.000 1.029 159 V CA -0.495 61.647 62.300 -0.264 0.000 0.870 159 V CB 1.602 33.254 31.823 -0.284 0.000 0.984 159 V HN 0.300 nan 8.190 nan 0.000 0.451 160 L N 5.851 126.982 121.223 -0.153 0.000 2.319 160 L HA 0.554 4.893 4.340 -0.000 0.000 0.281 160 L C -0.093 176.687 176.870 -0.150 0.000 1.005 160 L CA -0.327 54.445 54.840 -0.112 0.000 0.828 160 L CB 1.384 43.385 42.059 -0.096 0.000 1.227 160 L HN 0.609 nan 8.230 nan 0.000 0.415 161 N N 1.716 120.292 118.700 -0.207 0.000 2.456 161 N HA 0.448 5.188 4.740 -0.000 0.000 0.296 161 N C -0.921 174.148 175.510 -0.734 0.000 1.102 161 N CA -0.305 52.463 53.050 -0.470 0.000 0.924 161 N CB 2.374 40.541 38.487 -0.533 0.000 1.186 161 N HN 0.401 nan 8.380 nan 0.000 0.492 162 S N 1.000 116.197 115.700 -0.839 0.000 2.548 162 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 162 S C -1.667 172.599 174.600 -0.557 0.000 1.129 162 S CA -0.765 57.111 58.200 -0.540 0.000 0.931 162 S CB 0.899 63.997 63.200 -0.170 0.000 1.068 162 S HN 0.453 nan 8.310 nan 0.000 0.480 163 W N 2.256 123.623 121.300 0.112 0.000 2.719 163 W HA 0.479 5.139 4.660 0.000 0.000 0.352 163 W C 0.024 176.606 176.519 0.106 0.000 1.085 163 W CA -0.826 56.595 57.345 0.126 0.000 1.187 163 W CB 1.595 31.123 29.460 0.114 0.000 1.417 163 W HN 0.746 nan 8.180 nan 0.000 0.557 164 T N -1.550 113.204 114.554 0.333 0.000 2.945 164 T HA 0.319 4.669 4.350 -0.000 0.000 0.286 164 T C -0.205 174.635 174.700 0.234 0.000 1.025 164 T CA -0.765 61.462 62.100 0.211 0.000 1.039 164 T CB 2.163 71.107 68.868 0.126 0.000 1.068 164 T HN 0.165 nan 8.240 nan 0.000 0.497 165 D N 0.898 121.394 120.400 0.161 0.000 2.377 165 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 165 D C 0.382 176.729 176.300 0.079 0.000 1.196 165 D CA -0.309 53.788 54.000 0.161 0.000 0.962 165 D CB 0.585 41.441 40.800 0.094 0.000 1.127 165 D HN 0.705 nan 8.370 nan 0.000 0.471 166 Q N 0.853 120.663 119.800 0.017 0.000 2.283 166 Q HA -0.091 4.248 4.340 -0.000 0.000 0.301 166 Q C -0.587 175.293 176.000 -0.200 0.000 1.063 166 Q CA 0.129 55.733 55.803 -0.331 0.000 0.952 166 Q CB 0.390 28.952 28.738 -0.292 0.000 1.166 166 Q HN 0.255 nan 8.270 nan 0.000 0.381 167 D N 1.382 121.637 120.400 -0.242 0.000 2.488 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 167 D C 0.850 177.080 176.300 -0.117 0.000 1.138 167 D CA 0.769 54.682 54.000 -0.144 0.000 0.873 167 D CB 0.859 41.574 40.800 -0.141 0.000 1.183 167 D HN 0.595 nan 8.370 nan 0.000 0.458 168 S N 3.034 118.688 115.700 -0.077 0.000 2.481 168 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 168 S C 1.401 175.968 174.600 -0.055 0.000 0.996 168 S CA 0.619 58.783 58.200 -0.059 0.000 0.942 168 S CB 0.053 63.228 63.200 -0.041 0.000 0.768 168 S HN 0.479 nan 8.310 nan 0.000 0.520 169 K N 0.839 121.203 120.400 -0.060 0.000 2.214 169 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 169 K C 1.030 177.592 176.600 -0.063 0.000 1.049 169 K CA 1.178 57.434 56.287 -0.052 0.000 0.978 169 K CB 0.076 32.551 32.500 -0.042 0.000 0.842 169 K HN 0.552 nan 8.250 nan 0.000 0.474 170 D N -1.343 119.007 120.400 -0.082 0.000 2.469 170 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 170 D C -0.106 176.110 176.300 -0.140 0.000 1.135 170 D CA 0.023 53.968 54.000 -0.092 0.000 0.834 170 D CB 0.635 41.393 40.800 -0.070 0.000 1.009 170 D HN -0.131 nan 8.370 nan 0.000 0.507 171 S N -0.647 114.950 115.700 -0.171 0.000 3.561 171 S HA -0.172 4.298 4.470 -0.000 0.000 0.318 171 S C 0.563 174.962 174.600 -0.335 0.000 1.181 171 S CA 1.047 59.097 58.200 -0.249 0.000 0.916 171 S CB -2.529 60.526 63.200 -0.242 0.000 0.966 171 S HN 0.857 nan 8.310 nan 0.000 0.550 172 T N -1.414 112.967 114.554 -0.288 0.000 2.884 172 T HA 0.752 5.102 4.350 -0.000 0.000 0.277 172 T C -0.375 174.018 174.700 -0.512 0.000 0.976 172 T CA -0.587 61.353 62.100 -0.267 0.000 0.956 172 T CB 0.950 69.751 68.868 -0.112 0.000 1.113 172 T HN 0.159 nan 8.240 nan 0.000 0.554 173 Y N -0.764 119.335 120.300 -0.334 0.000 2.485 173 Y HA 0.661 5.210 4.550 -0.000 0.000 0.345 173 Y C 0.401 175.849 175.900 -0.754 0.000 0.998 173 Y CA -0.843 56.955 58.100 -0.505 0.000 1.059 173 Y CB 2.649 40.745 38.460 -0.608 0.000 1.234 173 Y HN 0.751 nan 8.280 nan 0.000 0.461 174 S N 3.112 118.744 115.700 -0.113 0.000 2.568 174 S HA 0.729 5.199 4.470 -0.000 0.000 0.293 174 S C -1.249 173.552 174.600 0.336 0.000 1.089 174 S CA -0.865 57.416 58.200 0.135 0.000 0.945 174 S CB 1.791 65.061 63.200 0.117 0.000 1.077 174 S HN 0.673 nan 8.310 nan 0.000 0.485 175 M N 2.432 122.292 119.600 0.434 0.000 2.484 175 M HA 0.570 5.050 4.480 -0.000 0.000 0.289 175 M C -1.616 174.786 176.300 0.171 0.000 1.206 175 M CA -0.433 55.017 55.300 0.250 0.000 0.892 175 M CB 2.021 34.826 32.600 0.341 0.000 1.712 175 M HN 0.709 nan 8.290 nan 0.000 0.462 176 S N 2.202 117.902 115.700 0.000 0.000 2.561 176 S HA 0.683 5.153 4.470 -0.000 0.000 0.303 176 S C -1.131 173.416 174.600 -0.088 0.000 1.110 176 S CA -0.597 57.623 58.200 0.032 0.000 1.034 176 S CB 1.888 65.154 63.200 0.111 0.000 1.010 176 S HN 0.690 nan 8.310 nan 0.000 0.482 177 S N 1.919 117.627 115.700 0.014 0.000 2.532 177 S HA 0.826 5.296 4.470 -0.000 0.000 0.301 177 S C -0.911 173.768 174.600 0.131 0.000 1.083 177 S CA -0.346 57.931 58.200 0.128 0.000 1.025 177 S CB 1.417 64.882 63.200 0.442 0.000 1.056 177 S HN 0.857 nan 8.310 nan 0.000 0.494 178 T N 4.165 118.675 114.554 -0.073 0.000 2.928 178 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 178 T C -0.942 173.474 174.700 -0.473 0.000 1.000 178 T CA -0.410 61.556 62.100 -0.223 0.000 0.989 178 T CB 1.343 70.116 68.868 -0.158 0.000 1.005 178 T HN 0.492 nan 8.240 nan 0.000 0.442 194 c N 3.070 121.420 118.600 -0.416 0.000 2.303 194 c HA 0.760 5.330 4.570 -0.000 0.000 0.326 194 c C 0.033 173.874 174.090 -0.415 0.000 1.285 194 c CA -0.175 55.732 56.329 -0.705 0.000 1.675 194 c CB -0.313 41.731 42.510 -0.776 0.000 2.289 194 c HN 0.988 nan 8.230 nan 0.000 0.512 195 E N 3.606 123.575 120.200 -0.384 0.000 2.199 195 E HA 0.683 5.033 4.350 -0.000 0.000 0.265 195 E C -0.944 175.542 176.600 -0.189 0.000 0.882 195 E CA -0.318 55.950 56.400 -0.220 0.000 0.759 195 E CB 1.631 31.245 29.700 -0.144 0.000 1.148 195 E HN 0.890 nan 8.360 nan 0.000 0.412 196 A N 3.281 126.012 122.820 -0.148 0.000 2.331 196 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 196 A C -0.737 176.797 177.584 -0.084 0.000 1.138 196 A CA -0.602 51.358 52.037 -0.128 0.000 0.790 196 A CB 1.736 20.639 19.000 -0.161 0.000 1.206 196 A HN 0.538 nan 8.150 nan 0.000 0.470 197 T N 3.007 117.526 114.554 -0.060 0.000 2.786 197 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 197 T C -0.775 173.931 174.700 0.011 0.000 0.992 197 T CA -0.133 61.952 62.100 -0.025 0.000 0.954 197 T CB 0.345 69.198 68.868 -0.024 0.000 0.934 197 T HN 0.693 nan 8.240 nan 0.000 0.440 198 H N 2.287 121.302 119.070 -0.092 0.000 2.894 198 H HA 0.237 4.793 4.556 -0.000 0.000 0.367 198 H C 0.811 176.119 175.328 -0.033 0.000 1.144 198 H CA -0.771 55.228 56.048 -0.082 0.000 1.180 198 H CB 1.853 31.541 29.762 -0.124 0.000 1.758 198 H HN 0.656 nan 8.280 nan 0.000 0.541 199 K N 0.807 120.948 120.400 -0.432 0.000 2.362 199 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 199 K C 1.056 177.629 176.600 -0.046 0.000 1.045 199 K CA 2.033 58.188 56.287 -0.220 0.000 0.936 199 K CB -0.250 32.094 32.500 -0.260 0.000 0.747 199 K HN 0.481 nan 8.250 nan 0.000 0.467 200 T N -2.377 112.248 114.554 0.118 0.000 3.098 200 T HA -0.014 4.335 4.350 -0.000 0.000 0.266 200 T C 0.623 175.383 174.700 0.100 0.000 1.145 200 T CA 0.334 62.545 62.100 0.185 0.000 1.092 200 T CB -0.022 69.035 68.868 0.315 0.000 0.908 200 T HN 0.233 nan 8.240 nan 0.000 0.526 201 S N -0.450 115.288 115.700 0.064 0.000 2.565 201 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 201 S C 0.790 175.398 174.600 0.013 0.000 1.144 201 S CA -0.074 58.147 58.200 0.035 0.000 0.849 201 S CB 1.236 64.457 63.200 0.035 0.000 1.103 201 S HN 0.344 nan 8.310 nan 0.000 0.455 202 T N 0.120 114.677 114.554 0.005 0.000 3.054 202 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 202 T C 0.568 175.265 174.700 -0.006 0.000 1.092 202 T CA 0.296 62.394 62.100 -0.004 0.000 1.121 202 T CB -0.111 68.755 68.868 -0.004 0.000 0.912 202 T HN 0.351 nan 8.240 nan 0.000 0.489 203 S N 3.057 118.755 115.700 -0.004 0.000 2.433 203 S HA 0.536 5.006 4.470 -0.000 0.000 0.310 203 S C -2.476 172.116 174.600 -0.014 0.000 1.097 203 S CA -1.072 57.123 58.200 -0.010 0.000 1.103 203 S CB 1.196 64.391 63.200 -0.009 0.000 0.992 203 S HN 0.228 nan 8.310 nan 0.000 0.469 204 P HA 0.052 nan 4.420 nan 0.000 0.268 204 P C -0.265 177.011 177.300 -0.040 0.000 1.189 204 P CA 0.131 63.210 63.100 -0.035 0.000 0.771 204 P CB 0.473 32.145 31.700 -0.046 0.000 0.822 205 I N 0.000 120.538 120.570 -0.053 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 205 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 205 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494