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 1kgc_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTTQXPNSME SNEEEPVHLP cNHSTISGDY IHWYRQLPSQ GPEYVIHGLT DATA SEQUENCE SXNVNNRXXM ASLAIAEDRK SSTLILHRAT LRDAAVYYcI LPLAGGTSYX DATA SEQUENCE GKLTFGQGTI LTVHPNIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKTVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNSIIPED DATA SEQUENCE TFFPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.616 176.600 0.027 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 T N -0.661 113.905 114.554 0.021 0.000 2.883 3 T HA 0.869 5.219 4.350 -0.000 0.000 0.296 3 T C -0.677 174.043 174.700 0.033 0.000 1.117 3 T CA -0.375 61.753 62.100 0.045 0.000 1.006 3 T CB 1.678 70.555 68.868 0.015 0.000 1.191 3 T HN 0.854 nan 8.240 nan 0.000 0.508 4 T N -0.501 114.076 114.554 0.038 0.000 2.909 4 T HA 0.788 5.138 4.350 -0.000 0.000 0.299 4 T C -0.974 173.752 174.700 0.044 0.000 1.073 4 T CA -0.784 61.338 62.100 0.037 0.000 0.999 4 T CB 2.188 71.075 68.868 0.032 0.000 1.098 4 T HN 0.842 nan 8.240 nan 0.000 0.477 8 N N 0.287 119.019 118.700 0.052 0.000 2.166 8 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 8 N C 0.842 176.384 175.510 0.053 0.000 1.019 8 N CA 1.596 54.676 53.050 0.051 0.000 0.856 8 N CB -0.023 38.491 38.487 0.045 0.000 0.993 8 N HN 0.718 nan 8.380 nan 0.000 0.426 9 S N -1.419 114.313 115.700 0.055 0.000 2.625 9 S HA 0.685 5.155 4.470 -0.000 0.000 0.271 9 S C -0.823 173.811 174.600 0.057 0.000 1.161 9 S CA -0.987 57.248 58.200 0.058 0.000 0.820 9 S CB 2.842 66.076 63.200 0.058 0.000 1.137 9 S HN 0.056 nan 8.310 nan 0.000 0.470 10 M N 1.060 120.695 119.600 0.059 0.000 2.414 10 M HA 0.489 4.969 4.480 -0.000 0.000 0.287 10 M C -2.237 174.104 176.300 0.068 0.000 1.181 10 M CA -0.256 55.075 55.300 0.051 0.000 0.933 10 M CB 2.043 34.659 32.600 0.028 0.000 1.732 10 M HN 0.833 nan 8.290 nan 0.000 0.486 11 E N 2.243 122.493 120.200 0.084 0.000 2.212 11 E HA 0.724 5.074 4.350 -0.000 0.000 0.268 11 E C -1.277 175.391 176.600 0.114 0.000 0.902 11 E CA -0.434 56.057 56.400 0.152 0.000 0.779 11 E CB 2.192 32.004 29.700 0.186 0.000 1.172 11 E HN 0.727 nan 8.360 nan 0.000 0.409 12 S N 1.937 117.731 115.700 0.157 0.000 2.570 12 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 12 S C -0.729 173.955 174.600 0.140 0.000 1.149 12 S CA -1.046 57.212 58.200 0.096 0.000 0.837 12 S CB 1.480 64.698 63.200 0.030 0.000 1.124 12 S HN 0.278 nan 8.310 nan 0.000 0.465 13 N N 1.842 120.589 118.700 0.080 0.000 2.466 13 N HA 0.310 5.050 4.740 -0.000 0.000 0.294 13 N C -0.426 175.106 175.510 0.036 0.000 1.129 13 N CA -0.687 52.407 53.050 0.073 0.000 0.931 13 N CB 1.171 39.681 38.487 0.040 0.000 1.193 13 N HN 0.893 nan 8.380 nan 0.000 0.500 14 E N 0.398 120.613 120.200 0.025 0.000 2.437 14 E HA -0.050 4.300 4.350 -0.000 0.000 0.263 14 E C -0.477 176.126 176.600 0.004 0.000 1.030 14 E CA 0.148 56.551 56.400 0.006 0.000 0.934 14 E CB 0.581 30.277 29.700 -0.006 0.000 0.943 14 E HN 0.619 nan 8.360 nan 0.000 0.444 15 E N -0.209 119.992 120.200 0.001 0.000 4.174 15 E HA -0.223 4.127 4.350 -0.000 0.000 0.374 15 E C -0.620 175.985 176.600 0.007 0.000 0.582 15 E CA 1.530 57.932 56.400 0.004 0.000 1.359 15 E CB -0.811 28.891 29.700 0.003 0.000 1.820 15 E HN 0.759 nan 8.360 nan 0.000 0.388 16 E N 2.021 122.226 120.200 0.008 0.000 2.349 16 E HA 0.240 4.589 4.350 -0.000 0.000 0.265 16 E C -2.268 174.338 176.600 0.010 0.000 1.064 16 E CA -1.621 54.786 56.400 0.013 0.000 0.886 16 E CB 0.770 30.478 29.700 0.014 0.000 1.036 16 E HN 0.023 nan 8.360 nan 0.000 0.413 17 P HA 0.132 nan 4.420 nan 0.000 0.276 17 P C -0.806 176.507 177.300 0.020 0.000 1.244 17 P CA -0.301 62.812 63.100 0.021 0.000 0.801 17 P CB 0.985 32.738 31.700 0.088 0.000 1.006 18 V N 2.217 122.086 119.914 -0.076 0.000 2.638 18 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 18 V C -0.641 175.342 176.094 -0.184 0.000 1.052 18 V CA -0.516 61.738 62.300 -0.076 0.000 0.885 18 V CB 1.345 33.063 31.823 -0.175 0.000 0.999 18 V HN 0.543 nan 8.190 nan 0.000 0.424 19 H N 4.513 123.485 119.070 -0.165 0.000 2.638 19 H HA 0.598 5.154 4.556 -0.000 0.000 0.303 19 H C -0.587 174.643 175.328 -0.163 0.000 1.034 19 H CA -0.342 55.605 56.048 -0.169 0.000 1.225 19 H CB 1.105 30.806 29.762 -0.101 0.000 1.394 19 H HN 0.478 nan 8.280 nan 0.000 0.477 20 L N 6.567 127.673 121.223 -0.195 0.000 2.259 20 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 20 L C -2.182 174.722 176.870 0.056 0.000 1.051 20 L CA -1.891 52.876 54.840 -0.123 0.000 0.824 20 L CB 1.010 42.873 42.059 -0.326 0.000 1.206 20 L HN 0.424 nan 8.230 nan 0.000 0.429 21 P HA 0.173 nan 4.420 nan 0.000 0.279 21 P C -1.102 176.368 177.300 0.284 0.000 1.252 21 P CA -0.542 62.678 63.100 0.201 0.000 0.811 21 P CB 2.206 33.971 31.700 0.110 0.000 1.035 22 c N 3.313 122.059 118.600 0.244 0.000 2.608 22 c HA 0.459 5.029 4.570 -0.000 0.000 0.325 22 c C -0.915 173.188 174.090 0.022 0.000 1.147 22 c CA -0.532 55.899 56.329 0.169 0.000 1.359 22 c CB 0.591 43.230 42.510 0.215 0.000 1.912 22 c HN 0.547 nan 8.230 nan 0.000 0.466 23 N N 3.460 122.146 118.700 -0.023 0.000 2.417 23 N HA 0.704 5.444 4.740 -0.000 0.000 0.300 23 N C -1.058 174.396 175.510 -0.093 0.000 1.102 23 N CA -0.123 52.840 53.050 -0.146 0.000 0.886 23 N CB 1.781 40.233 38.487 -0.059 0.000 1.203 23 N HN 0.971 nan 8.380 nan 0.000 0.496 24 H N -2.887 116.191 119.070 0.014 0.000 3.003 24 H HA 0.407 4.963 4.556 -0.000 0.000 0.327 24 H C -0.890 174.442 175.328 0.007 0.000 1.353 24 H CA -0.858 55.193 56.048 0.004 0.000 1.142 24 H CB 0.052 29.811 29.762 -0.005 0.000 1.864 24 H HN 0.213 nan 8.280 nan 0.000 0.529 25 S N 0.313 116.121 115.700 0.180 0.000 2.584 25 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 25 S C -0.091 174.611 174.600 0.171 0.000 1.346 25 S CA -0.058 58.211 58.200 0.115 0.000 1.018 25 S CB 0.282 63.523 63.200 0.069 0.000 0.899 25 S HN 0.662 nan 8.310 nan 0.000 0.542 26 T N 3.171 117.788 114.554 0.105 0.000 2.822 26 T HA 0.113 4.463 4.350 -0.000 0.000 0.288 26 T C 0.453 175.202 174.700 0.081 0.000 0.991 26 T CA 0.333 62.493 62.100 0.101 0.000 1.176 26 T CB -0.910 67.990 68.868 0.054 0.000 0.951 26 T HN 0.472 nan 8.240 nan 0.000 0.526 27 I N 0.856 121.475 120.570 0.081 0.000 2.437 27 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 27 I C 0.707 176.826 176.117 0.003 0.000 0.984 27 I CA -1.075 60.231 61.300 0.010 0.000 1.214 27 I CB 1.461 39.417 38.000 -0.072 0.000 1.365 27 I HN 0.552 nan 8.210 nan 0.000 0.469 28 S N 3.297 118.992 115.700 -0.008 0.000 2.589 28 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 28 S C 1.114 175.694 174.600 -0.034 0.000 1.342 28 S CA -0.155 58.038 58.200 -0.012 0.000 1.005 28 S CB 0.958 64.153 63.200 -0.007 0.000 0.909 28 S HN 1.030 nan 8.310 nan 0.000 0.555 29 G N 0.645 109.424 108.800 -0.035 0.000 3.324 29 G HA2 0.198 4.158 3.960 -0.000 0.000 0.232 29 G HA3 0.198 4.158 3.960 -0.000 0.000 0.232 29 G C -0.207 174.635 174.900 -0.097 0.000 1.213 29 G CA -0.270 44.794 45.100 -0.060 0.000 1.637 29 G HN 0.848 nan 8.290 nan 0.000 0.572 30 D N -1.504 118.858 120.400 -0.063 0.000 8.353 30 D HA -0.193 4.447 4.640 -0.000 0.000 0.247 30 D C -0.381 175.892 176.300 -0.046 0.000 2.195 30 D CA 1.316 55.324 54.000 0.014 0.000 1.953 30 D CB 0.036 40.831 40.800 -0.007 0.000 0.942 30 D HN 0.338 nan 8.370 nan 0.000 0.667 31 Y N 0.285 120.625 120.300 0.066 0.000 2.457 31 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 31 Y C 0.878 176.855 175.900 0.128 0.000 1.119 31 Y CA -0.893 57.266 58.100 0.097 0.000 1.143 31 Y CB 1.153 39.733 38.460 0.200 0.000 1.230 31 Y HN 0.200 nan 8.280 nan 0.000 0.469 32 I N 2.927 123.641 120.570 0.241 0.000 2.404 32 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 32 I C -0.708 175.561 176.117 0.254 0.000 0.992 32 I CA -0.792 60.615 61.300 0.177 0.000 1.149 32 I CB 1.057 39.116 38.000 0.099 0.000 1.315 32 I HN 0.666 nan 8.210 nan 0.000 0.446 33 H N 4.499 123.623 119.070 0.090 0.000 2.569 33 H HA 0.479 5.036 4.556 0.000 0.000 0.357 33 H C -1.374 173.990 175.328 0.061 0.000 1.153 33 H CA -0.336 55.841 56.048 0.215 0.000 1.193 33 H CB 1.487 31.396 29.762 0.244 0.000 1.602 33 H HN 0.420 nan 8.280 nan 0.000 0.523 34 W N 2.350 123.789 121.300 0.232 0.000 2.683 34 W HA 0.468 5.128 4.660 0.000 0.000 0.329 34 W C -1.195 175.382 176.519 0.098 0.000 1.037 34 W CA -0.469 56.984 57.345 0.179 0.000 1.232 34 W CB 1.101 30.608 29.460 0.078 0.000 1.390 34 W HN 0.455 nan 8.180 nan 0.000 0.465 35 Y N 2.050 122.567 120.300 0.361 0.000 2.570 35 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 35 Y C 0.266 176.389 175.900 0.371 0.000 1.014 35 Y CA -1.603 56.695 58.100 0.330 0.000 1.063 35 Y CB 2.158 40.835 38.460 0.361 0.000 1.272 35 Y HN 0.421 nan 8.280 nan 0.000 0.477 36 R N 0.851 121.543 120.500 0.319 0.000 2.836 36 R HA 0.715 5.055 4.340 -0.000 0.000 0.269 36 R C -1.792 174.581 176.300 0.122 0.000 1.010 36 R CA -1.181 54.906 56.100 -0.022 0.000 0.930 36 R CB 2.298 32.239 30.300 -0.598 0.000 1.218 36 R HN 0.663 nan 8.270 nan 0.000 0.473 37 Q N 2.219 122.032 119.800 0.022 0.000 2.295 37 Q HA 0.291 4.631 4.340 -0.000 0.000 0.259 37 Q C -1.576 174.422 176.000 -0.004 0.000 0.966 37 Q CA -0.776 55.083 55.803 0.094 0.000 0.763 37 Q CB 1.587 30.476 28.738 0.252 0.000 1.283 37 Q HN 0.569 nan 8.270 nan 0.000 0.445 38 L N 4.689 125.908 121.223 -0.006 0.000 2.466 38 L HA 0.436 4.776 4.340 -0.000 0.000 0.257 38 L C -2.065 174.811 176.870 0.010 0.000 1.189 38 L CA -1.552 53.282 54.840 -0.009 0.000 0.813 38 L CB 0.015 42.073 42.059 -0.002 0.000 1.118 38 L HN 0.591 nan 8.230 nan 0.000 0.471 39 P HA 0.001 nan 4.420 nan 0.000 0.260 39 P C 0.112 177.422 177.300 0.017 0.000 1.172 39 P CA 0.534 63.644 63.100 0.017 0.000 0.760 39 P CB 0.382 32.092 31.700 0.016 0.000 0.773 40 S N -0.068 115.643 115.700 0.018 0.000 3.445 40 S HA -0.178 4.292 4.470 -0.000 0.000 0.319 40 S C 0.324 174.931 174.600 0.012 0.000 1.209 40 S CA 0.958 59.167 58.200 0.014 0.000 0.934 40 S CB -1.138 62.070 63.200 0.013 0.000 0.999 40 S HN 0.564 nan 8.310 nan 0.000 0.582 41 Q N -0.405 119.404 119.800 0.015 0.000 2.378 41 Q HA 0.676 5.016 4.340 -0.000 0.000 0.276 41 Q C 0.607 176.616 176.000 0.016 0.000 1.083 41 Q CA -0.172 55.640 55.803 0.016 0.000 0.856 41 Q CB 1.365 30.116 28.738 0.021 0.000 1.383 41 Q HN 0.337 nan 8.270 nan 0.000 0.458 42 G N 0.883 109.692 108.800 0.015 0.000 2.537 42 G HA2 0.487 4.447 3.960 -0.000 0.000 0.273 42 G HA3 0.487 4.447 3.960 -0.000 0.000 0.273 42 G C -2.359 172.567 174.900 0.042 0.000 1.189 42 G CA -0.861 44.241 45.100 0.004 0.000 0.881 42 G HN 0.279 nan 8.290 nan 0.000 0.535 43 P HA 0.180 nan 4.420 nan 0.000 0.269 43 P C -0.464 176.989 177.300 0.254 0.000 1.217 43 P CA 0.065 63.264 63.100 0.165 0.000 0.783 43 P CB 0.554 32.307 31.700 0.090 0.000 0.898 44 E N 0.340 120.741 120.200 0.334 0.000 2.331 44 E HA 0.275 4.625 4.350 -0.000 0.000 0.275 44 E C -1.359 175.331 176.600 0.149 0.000 0.895 44 E CA -1.046 55.512 56.400 0.263 0.000 0.753 44 E CB 0.833 30.611 29.700 0.132 0.000 1.216 44 E HN 0.308 nan 8.360 nan 0.000 0.434 45 Y N 2.766 122.936 120.300 -0.217 0.000 2.597 45 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 45 Y C -0.038 175.675 175.900 -0.312 0.000 1.216 45 Y CA 0.523 58.163 58.100 -0.768 0.000 1.463 45 Y CB 1.002 39.167 38.460 -0.491 0.000 1.303 45 Y HN 0.446 nan 8.280 nan 0.000 0.576 46 V N 6.254 125.578 119.914 -0.983 0.000 2.950 46 V HA 0.285 4.405 4.120 -0.000 0.000 0.231 46 V C 0.013 175.560 176.094 -0.911 0.000 1.205 46 V CA 0.460 62.389 62.300 -0.619 0.000 1.239 46 V CB 0.333 32.045 31.823 -0.185 0.000 1.050 46 V HN 0.764 nan 8.190 nan 0.000 0.498 47 I N -0.608 119.398 120.570 -0.940 0.000 2.961 47 I HA 0.414 4.584 4.170 -0.000 0.000 0.303 47 I C -2.289 173.837 176.117 0.014 0.000 1.505 47 I CA -0.606 60.422 61.300 -0.453 0.000 0.964 47 I CB 2.275 40.175 38.000 -0.166 0.000 1.348 47 I HN 0.539 nan 8.210 nan 0.000 0.508 48 H N 3.181 122.283 119.070 0.053 0.000 3.064 48 H HA 0.863 5.419 4.556 -0.000 0.000 0.352 48 H C -1.457 173.918 175.328 0.078 0.000 1.260 48 H CA -0.296 55.748 56.048 -0.006 0.000 1.160 48 H CB 1.778 31.309 29.762 -0.385 0.000 1.879 48 H HN 0.938 nan 8.280 nan 0.000 0.544 49 G N 0.496 109.276 108.800 -0.033 0.000 2.451 49 G HA2 0.336 4.296 3.960 -0.000 0.000 0.292 49 G HA3 0.336 4.296 3.960 -0.000 0.000 0.292 49 G C -0.224 174.637 174.900 -0.064 0.000 1.427 49 G CA -0.314 44.762 45.100 -0.040 0.000 0.792 49 G HN 0.898 nan 8.290 nan 0.000 0.498 50 L N -1.707 119.349 121.223 -0.278 0.000 2.858 50 L HA 0.582 4.922 4.340 -0.000 0.000 0.251 50 L C 0.491 177.250 176.870 -0.185 0.000 1.149 50 L CA 0.514 55.125 54.840 -0.382 0.000 0.955 50 L CB 0.420 42.019 42.059 -0.767 0.000 1.289 50 L HN 0.819 nan 8.230 nan 0.000 0.542 51 T N -3.808 110.681 114.554 -0.109 0.000 2.787 51 T HA 0.534 4.884 4.350 -0.000 0.000 0.297 51 T C -0.119 174.568 174.700 -0.022 0.000 1.221 51 T CA -0.420 61.646 62.100 -0.056 0.000 1.006 51 T CB 1.797 70.631 68.868 -0.056 0.000 1.328 51 T HN 0.073 nan 8.240 nan 0.000 0.509 55 V N 2.276 122.186 119.914 -0.007 0.000 2.407 55 V HA 0.632 4.752 4.120 -0.000 0.000 0.278 55 V C -0.351 175.740 176.094 -0.005 0.000 1.037 55 V CA -0.313 61.980 62.300 -0.011 0.000 0.900 55 V CB 1.105 32.913 31.823 -0.026 0.000 0.983 55 V HN 0.521 nan 8.190 nan 0.000 0.459 56 N N 3.402 122.108 118.700 0.010 0.000 3.020 56 N HA 0.669 5.409 4.740 -0.000 0.000 0.248 56 N C -1.127 174.404 175.510 0.035 0.000 1.480 56 N CA -1.073 51.993 53.050 0.026 0.000 0.874 56 N CB 1.336 39.870 38.487 0.078 0.000 1.433 56 N HN 0.594 nan 8.380 nan 0.000 0.530 57 N N -1.899 116.829 118.700 0.046 0.000 3.418 57 N HA 0.483 5.223 4.740 -0.000 0.000 0.316 57 N C -1.125 174.423 175.510 0.063 0.000 1.601 57 N CA -1.006 52.071 53.050 0.045 0.000 0.805 57 N CB 0.767 39.278 38.487 0.039 0.000 1.873 57 N HN 0.571 nan 8.380 nan 0.000 0.615 62 A N 0.524 123.265 122.820 -0.132 0.000 2.530 62 A HA 0.893 5.213 4.320 -0.000 0.000 0.288 62 A C -0.990 176.443 177.584 -0.253 0.000 1.172 62 A CA -0.420 51.396 52.037 -0.370 0.000 0.733 62 A CB 1.922 20.702 19.000 -0.366 0.000 1.320 62 A HN 0.273 nan 8.150 nan 0.000 0.419 63 S N -0.926 114.549 115.700 -0.375 0.000 2.570 63 S HA 0.683 5.153 4.470 -0.000 0.000 0.286 63 S C -1.431 173.033 174.600 -0.226 0.000 1.099 63 S CA -0.405 57.690 58.200 -0.174 0.000 0.913 63 S CB 1.599 64.773 63.200 -0.043 0.000 1.085 63 S HN 1.032 nan 8.310 nan 0.000 0.480 64 L N 2.248 123.399 121.223 -0.120 0.000 2.329 64 L HA 0.915 5.255 4.340 -0.000 0.000 0.279 64 L C -0.673 176.182 176.870 -0.025 0.000 1.014 64 L CA -0.262 54.530 54.840 -0.081 0.000 0.814 64 L CB 1.151 43.215 42.059 0.008 0.000 1.257 64 L HN 0.767 nan 8.230 nan 0.000 0.424 65 A N 6.066 128.889 122.820 0.004 0.000 2.371 65 A HA 0.829 5.149 4.320 -0.000 0.000 0.311 65 A C -1.127 176.512 177.584 0.092 0.000 1.068 65 A CA -0.469 51.589 52.037 0.035 0.000 0.744 65 A CB 0.951 19.964 19.000 0.022 0.000 1.239 65 A HN 0.665 nan 8.150 nan 0.000 0.435 66 I N 2.154 122.773 120.570 0.081 0.000 2.418 66 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 66 I C 0.799 176.964 176.117 0.079 0.000 1.008 66 I CA -0.641 60.725 61.300 0.109 0.000 1.104 66 I CB 1.843 39.898 38.000 0.092 0.000 1.264 66 I HN 0.816 nan 8.210 nan 0.000 0.438 67 A N 4.737 127.606 122.820 0.082 0.000 2.536 67 A HA 0.002 4.322 4.320 -0.000 0.000 0.234 67 A C 1.345 178.955 177.584 0.043 0.000 1.076 67 A CA 0.194 52.261 52.037 0.050 0.000 0.769 67 A CB 0.216 19.234 19.000 0.031 0.000 1.020 67 A HN 0.932 nan 8.150 nan 0.000 0.508 68 E N -0.038 120.179 120.200 0.028 0.000 2.110 68 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 68 E C 0.820 177.434 176.600 0.023 0.000 0.988 68 E CA 1.635 58.047 56.400 0.021 0.000 0.804 68 E CB -0.051 29.658 29.700 0.014 0.000 0.745 68 E HN 0.852 nan 8.360 nan 0.000 0.458 69 D N -0.714 119.700 120.400 0.023 0.000 2.349 69 D HA -0.093 4.546 4.640 -0.000 0.000 0.224 69 D C 0.124 176.449 176.300 0.043 0.000 1.029 69 D CA 0.027 54.042 54.000 0.024 0.000 0.879 69 D CB 0.087 40.896 40.800 0.014 0.000 0.906 69 D HN 0.012 nan 8.370 nan 0.000 0.528 70 R N -0.423 120.116 120.500 0.065 0.000 3.863 70 R HA -0.203 4.137 4.340 -0.000 0.000 0.313 70 R C 0.267 176.684 176.300 0.196 0.000 1.202 70 R CA 0.826 57.003 56.100 0.128 0.000 0.852 70 R CB -2.602 27.752 30.300 0.089 0.000 1.292 70 R HN 0.425 nan 8.270 nan 0.000 0.519 71 K N 0.664 121.097 120.400 0.056 0.000 2.358 71 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 71 K C 0.392 176.719 176.600 -0.456 0.000 1.025 71 K CA 0.722 56.962 56.287 -0.078 0.000 1.104 71 K CB 0.683 33.154 32.500 -0.048 0.000 0.855 71 K HN 0.395 nan 8.250 nan 0.000 0.531 72 S N -1.007 114.462 115.700 -0.385 0.000 2.547 72 S HA 0.532 5.001 4.470 -0.000 0.000 0.270 72 S C -0.872 173.735 174.600 0.011 0.000 1.150 72 S CA -0.869 57.088 58.200 -0.405 0.000 0.850 72 S CB 2.184 65.290 63.200 -0.157 0.000 1.118 72 S HN -0.084 nan 8.310 nan 0.000 0.461 73 S N 0.464 116.276 115.700 0.187 0.000 2.627 73 S HA 0.922 5.392 4.470 -0.000 0.000 0.283 73 S C -1.200 173.599 174.600 0.332 0.000 1.127 73 S CA -0.758 57.641 58.200 0.332 0.000 0.863 73 S CB 2.060 65.556 63.200 0.494 0.000 1.121 73 S HN 0.913 nan 8.310 nan 0.000 0.479 74 T N 1.933 116.648 114.554 0.268 0.000 2.952 74 T HA 0.474 4.824 4.350 -0.000 0.000 0.305 74 T C -1.503 173.085 174.700 -0.186 0.000 1.064 74 T CA -0.471 61.698 62.100 0.115 0.000 1.008 74 T CB 1.449 70.345 68.868 0.048 0.000 1.078 74 T HN 0.398 nan 8.240 nan 0.000 0.459 75 L N 4.235 125.052 121.223 -0.677 0.000 2.264 75 L HA 0.657 4.997 4.340 -0.000 0.000 0.289 75 L C -1.098 175.326 176.870 -0.744 0.000 1.044 75 L CA -0.375 53.812 54.840 -1.089 0.000 0.807 75 L CB 0.236 41.054 42.059 -2.068 0.000 1.192 75 L HN 0.630 nan 8.230 nan 0.000 0.425 76 I N 6.625 126.806 120.570 -0.648 0.000 2.355 76 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 76 I C -0.646 175.044 176.117 -0.711 0.000 0.999 76 I CA -0.508 60.367 61.300 -0.708 0.000 1.163 76 I CB 1.180 38.771 38.000 -0.682 0.000 1.316 76 I HN 0.454 nan 8.210 nan 0.000 0.454 77 L N 6.328 127.198 121.223 -0.587 0.000 2.260 77 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 77 L C 1.343 177.989 176.870 -0.373 0.000 1.057 77 L CA -0.631 53.929 54.840 -0.467 0.000 0.811 77 L CB 0.693 42.550 42.059 -0.338 0.000 1.184 77 L HN 0.623 nan 8.230 nan 0.000 0.429 78 H N 2.682 121.664 119.070 -0.147 0.000 2.387 78 H HA -0.015 4.541 4.556 0.000 0.000 0.299 78 H C 0.725 176.013 175.328 -0.067 0.000 1.090 78 H CA 1.065 57.052 56.048 -0.101 0.000 1.332 78 H CB 0.238 29.953 29.762 -0.079 0.000 1.386 78 H HN 0.458 nan 8.280 nan 0.000 0.516 79 R N 0.527 121.053 120.500 0.042 0.000 2.921 79 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 79 R C -1.201 175.094 176.300 -0.008 0.000 1.696 79 R CA -0.271 55.841 56.100 0.019 0.000 1.161 79 R CB 0.757 31.076 30.300 0.031 0.000 1.337 79 R HN 0.124 nan 8.270 nan 0.000 0.496 80 A N 2.314 125.119 122.820 -0.025 0.000 2.477 80 A HA 0.369 4.689 4.320 -0.000 0.000 0.246 80 A C 0.350 177.928 177.584 -0.010 0.000 1.078 80 A CA 0.253 52.274 52.037 -0.027 0.000 0.770 80 A CB 0.455 19.432 19.000 -0.039 0.000 1.011 80 A HN 0.731 nan 8.150 nan 0.000 0.494 81 T N -0.225 114.326 114.554 -0.004 0.000 2.888 81 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 81 T C 1.062 175.760 174.700 -0.005 0.000 1.063 81 T CA -0.738 61.360 62.100 -0.004 0.000 1.010 81 T CB 0.633 69.501 68.868 0.000 0.000 1.214 81 T HN 0.337 nan 8.240 nan 0.000 0.533 82 L N -0.026 121.189 121.223 -0.014 0.000 2.081 82 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 82 L C 3.055 179.921 176.870 -0.007 0.000 1.080 82 L CA 1.380 56.207 54.840 -0.022 0.000 0.754 82 L CB -0.507 41.532 42.059 -0.034 0.000 0.893 82 L HN 0.687 nan 8.230 nan 0.000 0.433 83 R N -0.158 120.343 120.500 0.003 0.000 2.285 83 R HA -0.123 4.217 4.340 -0.000 0.000 0.213 83 R C 1.147 177.468 176.300 0.034 0.000 1.068 83 R CA 0.717 56.825 56.100 0.013 0.000 1.004 83 R CB -0.161 30.146 30.300 0.013 0.000 0.873 83 R HN 0.385 nan 8.270 nan 0.000 0.467 84 D N 0.443 120.873 120.400 0.049 0.000 2.355 84 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 84 D C 0.114 176.515 176.300 0.167 0.000 1.004 84 D CA 0.267 54.335 54.000 0.112 0.000 0.880 84 D CB 0.173 41.024 40.800 0.084 0.000 0.911 84 D HN 0.125 nan 8.370 nan 0.000 0.528 85 A N 0.698 123.570 122.820 0.086 0.000 2.491 85 A HA 0.512 4.832 4.320 -0.000 0.000 0.261 85 A C 0.404 178.035 177.584 0.079 0.000 1.101 85 A CA 0.439 52.525 52.037 0.082 0.000 0.772 85 A CB 0.100 19.105 19.000 0.008 0.000 1.043 85 A HN 0.197 nan 8.150 nan 0.000 0.501 86 A N 2.008 124.899 122.820 0.119 0.000 2.410 86 A HA 0.565 4.885 4.320 -0.000 0.000 0.300 86 A C -1.101 176.466 177.584 -0.029 0.000 1.077 86 A CA -0.379 51.645 52.037 -0.021 0.000 0.610 86 A CB 0.137 19.026 19.000 -0.186 0.000 1.371 86 A HN 1.296 nan 8.150 nan 0.000 0.510 87 V N 0.830 120.650 119.914 -0.157 0.000 2.407 87 V HA 0.470 4.590 4.120 -0.000 0.000 0.278 87 V C -1.125 174.716 176.094 -0.421 0.000 1.037 87 V CA 0.046 62.218 62.300 -0.213 0.000 0.900 87 V CB 0.620 32.277 31.823 -0.277 0.000 0.983 87 V HN 0.637 nan 8.190 nan 0.000 0.459 88 Y N 4.079 124.268 120.300 -0.185 0.000 2.335 88 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 88 Y C -0.466 175.421 175.900 -0.023 0.000 0.977 88 Y CA -0.541 57.585 58.100 0.043 0.000 1.114 88 Y CB 1.499 40.092 38.460 0.221 0.000 1.182 88 Y HN 0.545 nan 8.280 nan 0.000 0.463 89 Y N 2.023 122.558 120.300 0.392 0.000 2.335 89 Y HA 0.420 4.969 4.550 -0.000 0.000 0.338 89 Y C -0.105 175.678 175.900 -0.196 0.000 0.977 89 Y CA -1.034 57.151 58.100 0.142 0.000 1.114 89 Y CB 1.343 39.907 38.460 0.174 0.000 1.182 89 Y HN 0.580 nan 8.280 nan 0.000 0.463 90 c N 6.693 125.036 118.600 -0.429 0.000 2.285 90 c HA 0.750 5.319 4.570 -0.000 0.000 0.335 90 c C -0.311 173.508 174.090 -0.451 0.000 1.267 90 c CA -0.663 55.064 56.329 -1.004 0.000 1.762 90 c CB -1.789 40.054 42.510 -1.111 0.000 2.365 90 c HN 0.777 nan 8.230 nan 0.000 0.527 91 I N 6.323 126.659 120.570 -0.391 0.000 2.465 91 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 91 I C -0.690 175.318 176.117 -0.181 0.000 1.014 91 I CA -0.583 60.548 61.300 -0.283 0.000 1.093 91 I CB 1.832 39.597 38.000 -0.392 0.000 1.267 91 I HN 0.426 nan 8.210 nan 0.000 0.431 92 L N 9.485 130.607 121.223 -0.169 0.000 2.356 92 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 92 L C -2.283 174.511 176.870 -0.126 0.000 1.029 92 L CA -1.437 53.330 54.840 -0.121 0.000 0.897 92 L CB 0.491 42.461 42.059 -0.149 0.000 1.256 92 L HN 0.325 nan 8.230 nan 0.000 0.444 93 P HA 0.223 nan 4.420 nan 0.000 0.278 93 P C -0.927 176.313 177.300 -0.100 0.000 1.266 93 P CA -0.750 62.243 63.100 -0.178 0.000 0.807 93 P CB 1.346 32.865 31.700 -0.301 0.000 1.094 94 L N 0.500 121.646 121.223 -0.128 0.000 2.395 94 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 94 L C -0.478 176.359 176.870 -0.054 0.000 1.133 94 L CA -0.379 54.410 54.840 -0.085 0.000 0.812 94 L CB 0.334 42.325 42.059 -0.114 0.000 1.125 94 L HN 0.546 nan 8.230 nan 0.000 0.452 95 A N 3.548 126.366 122.820 -0.004 0.000 2.335 95 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 95 A C 0.103 177.702 177.584 0.024 0.000 1.118 95 A CA 0.187 52.245 52.037 0.034 0.000 0.757 95 A CB 0.433 19.502 19.000 0.115 0.000 1.188 95 A HN 1.683 nan 8.150 nan 0.000 0.460 96 G N 1.206 110.016 108.800 0.016 0.000 2.610 96 G HA2 0.493 4.453 3.960 -0.000 0.000 0.304 96 G HA3 0.493 4.453 3.960 -0.000 0.000 0.304 96 G C 1.141 176.045 174.900 0.006 0.000 1.309 96 G CA 0.552 45.663 45.100 0.017 0.000 0.906 96 G HN 2.862 nan 8.290 nan 0.000 0.521 97 G N -1.746 107.060 108.800 0.011 0.000 2.634 97 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.318 97 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.318 97 G C 1.045 175.955 174.900 0.016 0.000 1.207 97 G CA 1.759 46.865 45.100 0.010 0.000 0.987 97 G HN 2.235 nan 8.290 nan 0.000 0.547 98 T N 1.475 116.039 114.554 0.016 0.000 3.215 98 T HA 0.534 4.884 4.350 -0.000 0.000 0.271 98 T C 0.894 175.621 174.700 0.045 0.000 1.012 98 T CA 0.909 63.034 62.100 0.041 0.000 0.899 98 T CB -0.046 68.851 68.868 0.049 0.000 1.089 98 T HN 1.276 nan 8.240 nan 0.000 0.552 99 S N 2.162 117.853 115.700 -0.016 0.000 2.572 99 S HA 0.482 4.952 4.470 -0.000 0.000 0.279 99 S C -0.308 174.267 174.600 -0.041 0.000 1.341 99 S CA -0.651 57.480 58.200 -0.116 0.000 1.043 99 S CB 0.299 63.428 63.200 -0.120 0.000 0.887 99 S HN 0.518 nan 8.310 nan 0.000 0.516 103 K N 1.289 121.357 120.400 -0.553 0.000 2.484 103 K HA 0.362 4.682 4.320 -0.000 0.000 0.280 103 K C -0.383 176.044 176.600 -0.288 0.000 1.013 103 K CA 0.214 56.281 56.287 -0.366 0.000 1.029 103 K CB 0.236 32.413 32.500 -0.538 0.000 0.902 103 K HN 0.126 nan 8.250 nan 0.000 0.481 104 L N 3.790 124.886 121.223 -0.213 0.000 2.341 104 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 104 L C -0.376 176.372 176.870 -0.205 0.000 1.005 104 L CA -0.809 53.843 54.840 -0.314 0.000 0.818 104 L CB 2.129 43.913 42.059 -0.459 0.000 1.259 104 L HN 0.631 nan 8.230 nan 0.000 0.418 105 T N 3.007 117.418 114.554 -0.238 0.000 2.801 105 T HA 0.445 4.795 4.350 -0.000 0.000 0.306 105 T C -0.310 174.299 174.700 -0.152 0.000 1.020 105 T CA -0.289 61.744 62.100 -0.111 0.000 0.948 105 T CB -0.032 68.782 68.868 -0.090 0.000 0.962 105 T HN 0.068 nan 8.240 nan 0.000 0.465 106 F N 2.183 122.013 119.950 -0.200 0.000 2.443 106 F HA 0.530 5.057 4.527 -0.000 0.000 0.353 106 F C 1.327 177.083 175.800 -0.073 0.000 1.101 106 F CA -0.180 57.685 58.000 -0.224 0.000 1.226 106 F CB 0.652 39.360 39.000 -0.485 0.000 1.140 106 F HN 0.615 nan 8.300 nan 0.000 0.557 107 G N 1.333 110.254 108.800 0.202 0.000 2.695 107 G HA2 0.192 4.152 3.960 -0.000 0.000 0.213 107 G HA3 0.192 4.152 3.960 -0.000 0.000 0.213 107 G C 0.387 175.469 174.900 0.304 0.000 1.406 107 G CA -0.215 44.995 45.100 0.184 0.000 1.049 107 G HN 0.517 nan 8.290 nan 0.000 0.573 108 Q N -0.915 119.020 119.800 0.224 0.000 2.245 108 Q HA 0.302 4.642 4.340 -0.000 0.000 0.201 108 Q C 1.295 177.410 176.000 0.191 0.000 0.955 108 Q CA 1.373 57.303 55.803 0.212 0.000 0.870 108 Q CB -0.539 28.270 28.738 0.118 0.000 0.945 108 Q HN 1.410 nan 8.270 nan 0.000 0.461 109 G N -0.896 107.995 108.800 0.152 0.000 2.796 109 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 109 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 109 G C -0.699 174.193 174.900 -0.013 0.000 1.381 109 G CA -0.230 44.842 45.100 -0.046 0.000 0.867 109 G HN 0.292 nan 8.290 nan 0.000 0.552 110 T N 0.427 114.986 114.554 0.008 0.000 2.824 110 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 110 T C 0.488 175.233 174.700 0.075 0.000 0.993 110 T CA -0.355 61.788 62.100 0.073 0.000 0.967 110 T CB 1.332 70.282 68.868 0.136 0.000 0.960 110 T HN 0.624 nan 8.240 nan 0.000 0.441 111 I N 3.653 124.259 120.570 0.061 0.000 2.322 111 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 111 I C -0.383 175.789 176.117 0.093 0.000 1.060 111 I CA -0.609 60.732 61.300 0.067 0.000 1.309 111 I CB 0.675 38.703 38.000 0.047 0.000 1.415 111 I HN 0.304 nan 8.210 nan 0.000 0.492 112 L N 7.464 128.772 121.223 0.142 0.000 2.272 112 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 112 L C -0.176 176.734 176.870 0.066 0.000 1.032 112 L CA 0.441 55.344 54.840 0.105 0.000 0.810 112 L CB 1.353 43.482 42.059 0.118 0.000 1.205 112 L HN 0.460 nan 8.230 nan 0.000 0.422 113 T N 4.660 119.225 114.554 0.020 0.000 2.797 113 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 113 T C -0.644 173.981 174.700 -0.124 0.000 0.991 113 T CA -0.393 61.659 62.100 -0.079 0.000 0.979 113 T CB 1.427 70.223 68.868 -0.120 0.000 0.943 113 T HN 0.335 nan 8.240 nan 0.000 0.444 114 V N 4.564 124.378 119.914 -0.166 0.000 2.357 114 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 114 V C -0.425 175.551 176.094 -0.197 0.000 1.018 114 V CA -0.915 61.324 62.300 -0.102 0.000 0.841 114 V CB 0.559 32.358 31.823 -0.041 0.000 0.991 114 V HN 0.869 nan 8.190 nan 0.000 0.437 115 H N 5.867 124.931 119.070 -0.009 0.000 2.487 115 H HA 0.437 4.993 4.556 -0.000 0.000 0.333 115 H C -2.306 172.998 175.328 -0.040 0.000 1.114 115 H CA -1.656 54.379 56.048 -0.021 0.000 1.310 115 H CB 1.167 30.923 29.762 -0.010 0.000 1.462 115 H HN 0.435 nan 8.280 nan 0.000 0.516 116 P HA 0.026 nan 4.420 nan 0.000 0.277 116 P C -0.653 176.636 177.300 -0.019 0.000 1.240 116 P CA -0.597 62.486 63.100 -0.028 0.000 0.798 116 P CB 1.007 32.647 31.700 -0.100 0.000 0.979 117 N N 2.699 121.379 118.700 -0.033 0.000 2.469 117 N HA 0.178 4.918 4.740 -0.000 0.000 0.239 117 N C -0.103 175.376 175.510 -0.052 0.000 1.053 117 N CA -0.287 52.747 53.050 -0.028 0.000 0.937 117 N CB 0.235 38.712 38.487 -0.016 0.000 1.163 117 N HN 0.301 nan 8.380 nan 0.000 0.509 118 I N 2.295 122.830 120.570 -0.058 0.000 2.329 118 I HA -0.005 4.165 4.170 -0.000 0.000 0.295 118 I C 1.795 177.897 176.117 -0.025 0.000 1.109 118 I CA 0.261 61.518 61.300 -0.072 0.000 1.297 118 I CB 0.611 38.558 38.000 -0.088 0.000 1.433 118 I HN 0.512 nan 8.210 nan 0.000 0.509 119 Q N 5.740 125.536 119.800 -0.008 0.000 2.079 119 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 119 Q C 0.013 176.030 176.000 0.028 0.000 0.974 119 Q CA 1.364 57.176 55.803 0.016 0.000 0.840 119 Q CB 0.401 29.157 28.738 0.029 0.000 0.898 119 Q HN 0.582 nan 8.270 nan 0.000 0.430 120 N N 1.527 120.256 118.700 0.048 0.000 2.790 120 N HA 0.300 5.040 4.740 -0.000 0.000 0.256 120 N C -2.719 172.826 175.510 0.058 0.000 1.409 120 N CA -1.045 52.036 53.050 0.053 0.000 0.799 120 N CB 1.633 40.159 38.487 0.064 0.000 1.170 120 N HN 0.131 nan 8.380 nan 0.000 0.507 121 P HA 0.028 nan 4.420 nan 0.000 0.265 121 P C -0.120 177.214 177.300 0.056 0.000 1.187 121 P CA 0.458 63.581 63.100 0.039 0.000 0.766 121 P CB 0.675 32.401 31.700 0.044 0.000 0.820 122 D N 2.062 122.502 120.400 0.066 0.000 3.100 122 D HA 0.152 4.792 4.640 -0.000 0.000 0.350 122 D C -2.489 173.872 176.300 0.102 0.000 1.310 122 D CA -1.819 52.228 54.000 0.079 0.000 0.741 122 D CB 0.002 40.855 40.800 0.088 0.000 1.248 122 D HN 0.137 nan 8.370 nan 0.000 0.527 123 P HA 0.301 nan 4.420 nan 0.000 0.261 123 P C -0.678 176.693 177.300 0.118 0.000 1.173 123 P CA 0.125 63.325 63.100 0.166 0.000 0.760 123 P CB 1.180 33.026 31.700 0.243 0.000 0.783 124 A N 3.045 125.892 122.820 0.044 0.000 2.612 124 A HA 0.571 4.891 4.320 -0.000 0.000 0.293 124 A C -1.444 175.858 177.584 -0.471 0.000 1.075 124 A CA -0.576 51.282 52.037 -0.299 0.000 0.680 124 A CB 1.492 20.269 19.000 -0.371 0.000 1.279 124 A HN 0.261 nan 8.150 nan 0.000 0.411 125 V N 1.928 121.335 119.914 -0.845 0.000 2.407 125 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 125 V C -1.430 174.352 176.094 -0.520 0.000 1.018 125 V CA -0.305 61.657 62.300 -0.563 0.000 0.842 125 V CB 0.830 32.293 31.823 -0.601 0.000 0.996 125 V HN 0.734 nan 8.190 nan 0.000 0.426 126 Y N 2.330 122.658 120.300 0.047 0.000 2.487 126 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 126 Y C 0.244 176.215 175.900 0.118 0.000 1.076 126 Y CA -0.888 57.247 58.100 0.059 0.000 1.115 126 Y CB 1.646 40.153 38.460 0.078 0.000 1.235 126 Y HN 0.569 nan 8.280 nan 0.000 0.468 127 Q N 2.206 122.169 119.800 0.271 0.000 2.307 127 Q HA 0.540 4.880 4.340 -0.000 0.000 0.262 127 Q C -1.759 174.353 176.000 0.187 0.000 0.961 127 Q CA -0.772 55.160 55.803 0.215 0.000 0.882 127 Q CB 0.938 29.771 28.738 0.158 0.000 1.264 127 Q HN 0.661 nan 8.270 nan 0.000 0.446 128 L N 2.715 124.047 121.223 0.181 0.000 2.421 128 L HA 0.400 4.740 4.340 -0.000 0.000 0.263 128 L C 0.373 177.305 176.870 0.103 0.000 1.122 128 L CA -0.368 54.550 54.840 0.129 0.000 0.804 128 L CB 0.750 42.883 42.059 0.124 0.000 1.150 128 L HN 0.593 nan 8.230 nan 0.000 0.457 129 R N 1.614 122.157 120.500 0.072 0.000 2.522 129 R HA 0.037 4.377 4.340 -0.000 0.000 0.284 129 R C -0.626 175.707 176.300 0.056 0.000 1.032 129 R CA -0.205 55.930 56.100 0.058 0.000 1.049 129 R CB -0.183 30.140 30.300 0.039 0.000 0.956 129 R HN 0.551 nan 8.270 nan 0.000 0.422 130 D N 0.325 120.759 120.400 0.058 0.000 2.362 130 D HA -0.047 4.593 4.640 -0.000 0.000 0.238 130 D C 0.212 176.530 176.300 0.029 0.000 1.212 130 D CA 0.487 54.518 54.000 0.051 0.000 0.902 130 D CB 0.724 41.556 40.800 0.054 0.000 1.180 130 D HN 0.272 nan 8.370 nan 0.000 0.445 131 S N -0.019 115.691 115.700 0.017 0.000 2.472 131 S HA 0.127 4.597 4.470 -0.000 0.000 0.303 131 S C 1.000 175.602 174.600 0.003 0.000 1.099 131 S CA -0.795 57.407 58.200 0.002 0.000 1.077 131 S CB 1.047 64.237 63.200 -0.017 0.000 1.031 131 S HN 0.181 nan 8.310 nan 0.000 0.487 132 K N 2.278 122.679 120.400 0.002 0.000 2.103 132 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 132 K C 1.940 178.539 176.600 -0.002 0.000 1.048 132 K CA 1.737 58.025 56.287 0.003 0.000 0.930 132 K CB -0.735 31.765 32.500 0.002 0.000 0.716 132 K HN 0.757 nan 8.250 nan 0.000 0.444 133 S N -0.564 115.130 115.700 -0.010 0.000 2.593 133 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 133 S C 0.766 175.354 174.600 -0.019 0.000 0.966 133 S CA -0.465 57.727 58.200 -0.014 0.000 0.914 133 S CB 0.222 63.410 63.200 -0.020 0.000 0.776 133 S HN 0.055 nan 8.310 nan 0.000 0.523 134 S N 0.484 116.173 115.700 -0.018 0.000 2.513 134 S HA 0.427 4.897 4.470 -0.000 0.000 0.299 134 S C -0.442 174.158 174.600 -0.000 0.000 1.087 134 S CA -0.706 57.480 58.200 -0.023 0.000 1.012 134 S CB 1.278 64.449 63.200 -0.048 0.000 1.044 134 S HN 0.247 nan 8.310 nan 0.000 0.485 135 D N 2.520 122.924 120.400 0.007 0.000 2.340 135 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 135 D C -0.148 176.178 176.300 0.044 0.000 1.081 135 D CA 0.239 54.255 54.000 0.027 0.000 0.842 135 D CB 0.412 41.229 40.800 0.028 0.000 0.934 135 D HN 0.403 nan 8.370 nan 0.000 0.511 136 K N 0.470 120.892 120.400 0.037 0.000 2.098 136 K HA 0.370 4.690 4.320 -0.000 0.000 0.261 136 K C -0.059 176.595 176.600 0.090 0.000 0.987 136 K CA -0.348 55.980 56.287 0.068 0.000 0.916 136 K CB 1.836 34.363 32.500 0.046 0.000 1.039 136 K HN -0.207 nan 8.250 nan 0.000 0.455 137 S N 1.370 117.155 115.700 0.141 0.000 2.454 137 S HA 0.423 4.893 4.470 -0.000 0.000 0.306 137 S C -0.953 173.829 174.600 0.302 0.000 1.100 137 S CA -0.766 57.566 58.200 0.220 0.000 1.087 137 S CB 0.907 64.297 63.200 0.317 0.000 1.019 137 S HN 0.272 nan 8.310 nan 0.000 0.480 138 V N 4.616 124.702 119.914 0.287 0.000 2.459 138 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 138 V C -0.332 175.984 176.094 0.371 0.000 1.029 138 V CA -0.674 61.831 62.300 0.342 0.000 0.874 138 V CB 1.151 33.111 31.823 0.228 0.000 0.985 138 V HN 1.038 nan 8.190 nan 0.000 0.438 139 c N 5.670 124.544 118.600 0.457 0.000 2.417 139 c HA 0.726 5.296 4.570 -0.000 0.000 0.324 139 c C -0.230 174.171 174.090 0.519 0.000 1.240 139 c CA -0.713 55.882 56.329 0.444 0.000 1.632 139 c CB 1.078 43.847 42.510 0.432 0.000 2.241 139 c HN 0.762 nan 8.230 nan 0.000 0.499 140 L N 3.879 125.374 121.223 0.453 0.000 2.319 140 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 140 L C -1.042 176.038 176.870 0.351 0.000 1.005 140 L CA -0.160 54.935 54.840 0.425 0.000 0.828 140 L CB 0.644 42.920 42.059 0.362 0.000 1.227 140 L HN 0.614 nan 8.230 nan 0.000 0.415 141 F N 4.943 124.906 119.950 0.022 0.000 2.385 141 F HA 0.730 5.257 4.527 0.000 0.000 0.360 141 F C -0.188 175.677 175.800 0.109 0.000 1.122 141 F CA -0.210 57.639 58.000 -0.252 0.000 1.090 141 F CB 0.991 39.379 39.000 -1.021 0.000 1.150 141 F HN 0.626 nan 8.300 nan 0.000 0.472 142 T N 3.715 118.285 114.554 0.026 0.000 2.841 142 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 142 T C -0.898 173.694 174.700 -0.181 0.000 1.166 142 T CA -0.323 61.703 62.100 -0.125 0.000 1.007 142 T CB 1.063 69.976 68.868 0.074 0.000 1.253 142 T HN 0.549 nan 8.240 nan 0.000 0.511 143 D N 0.098 120.289 120.400 -0.348 0.000 3.041 143 D HA -0.133 4.507 4.640 -0.000 0.000 0.220 143 D C -0.138 176.025 176.300 -0.229 0.000 1.157 143 D CA 1.369 55.234 54.000 -0.225 0.000 0.876 143 D CB -2.090 38.734 40.800 0.040 0.000 1.107 143 D HN 0.480 nan 8.370 nan 0.000 0.422 144 F N 0.710 120.496 119.950 -0.273 0.000 2.370 144 F HA 0.425 4.952 4.527 0.000 0.000 0.324 144 F C 1.040 176.754 175.800 -0.143 0.000 1.116 144 F CA -1.520 56.346 58.000 -0.224 0.000 1.123 144 F CB 0.478 39.235 39.000 -0.403 0.000 1.238 144 F HN -0.167 nan 8.300 nan 0.000 0.536 145 D N 0.435 120.927 120.400 0.153 0.000 2.400 145 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 145 D C 0.581 176.968 176.300 0.144 0.000 1.157 145 D CA -0.122 53.926 54.000 0.080 0.000 0.889 145 D CB 1.283 42.126 40.800 0.071 0.000 1.199 145 D HN 0.630 nan 8.370 nan 0.000 0.436 146 S N 0.565 116.299 115.700 0.057 0.000 2.500 146 S HA -0.135 4.335 4.470 -0.000 0.000 0.239 146 S C 1.597 176.211 174.600 0.023 0.000 0.989 146 S CA 0.587 58.836 58.200 0.082 0.000 0.951 146 S CB -0.053 63.181 63.200 0.057 0.000 0.759 146 S HN 0.456 nan 8.310 nan 0.000 0.523 147 Q N 0.899 120.707 119.800 0.013 0.000 2.311 147 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 147 Q C 0.592 176.608 176.000 0.026 0.000 0.954 147 Q CA 0.535 56.325 55.803 -0.021 0.000 0.885 147 Q CB -0.716 28.013 28.738 -0.016 0.000 0.963 147 Q HN 0.357 nan 8.270 nan 0.000 0.471 148 T N 2.796 117.401 114.554 0.085 0.000 2.870 148 T HA 0.144 4.494 4.350 -0.000 0.000 0.300 148 T C 0.258 174.965 174.700 0.013 0.000 0.989 148 T CA -0.100 62.017 62.100 0.028 0.000 1.139 148 T CB 0.330 69.166 68.868 -0.053 0.000 0.920 148 T HN 0.076 nan 8.240 nan 0.000 0.537 149 N N 1.948 120.644 118.700 -0.006 0.000 2.361 149 N HA 0.453 5.193 4.740 -0.000 0.000 0.302 149 N C -0.960 174.557 175.510 0.012 0.000 1.074 149 N CA -0.496 52.571 53.050 0.028 0.000 0.850 149 N CB 2.048 40.560 38.487 0.042 0.000 1.228 149 N HN 0.238 nan 8.380 nan 0.000 0.491 150 V N 1.422 121.371 119.914 0.059 0.000 2.370 150 V HA 0.341 4.461 4.120 -0.000 0.000 0.283 150 V C 0.327 176.492 176.094 0.117 0.000 1.023 150 V CA -0.490 61.876 62.300 0.110 0.000 0.857 150 V CB 1.274 33.210 31.823 0.188 0.000 0.985 150 V HN 0.599 nan 8.190 nan 0.000 0.443 151 S N 3.434 119.197 115.700 0.106 0.000 2.713 151 S HA 0.482 4.952 4.470 -0.000 0.000 0.283 151 S C -0.285 174.354 174.600 0.065 0.000 1.161 151 S CA -0.776 57.467 58.200 0.071 0.000 0.999 151 S CB 1.275 64.500 63.200 0.041 0.000 1.039 151 S HN 0.695 nan 8.310 nan 0.000 0.548 152 Q N 1.076 120.893 119.800 0.027 0.000 2.368 152 Q HA 0.289 4.629 4.340 -0.000 0.000 0.237 152 Q C 0.353 176.328 176.000 -0.042 0.000 0.987 152 Q CA -0.052 55.745 55.803 -0.010 0.000 0.896 152 Q CB 1.029 29.755 28.738 -0.019 0.000 1.241 152 Q HN 0.641 nan 8.270 nan 0.000 0.485 153 S N 0.100 115.745 115.700 -0.093 0.000 2.614 153 S HA 0.110 4.580 4.470 -0.000 0.000 0.265 153 S C 0.539 175.080 174.600 -0.098 0.000 1.303 153 S CA -0.285 57.849 58.200 -0.109 0.000 1.000 153 S CB 0.464 63.566 63.200 -0.162 0.000 0.935 153 S HN 0.436 nan 8.310 nan 0.000 0.551 154 K N 0.955 121.304 120.400 -0.085 0.000 2.437 154 K HA 0.184 4.504 4.320 -0.000 0.000 0.198 154 K C -0.364 176.184 176.600 -0.087 0.000 1.024 154 K CA 0.033 56.277 56.287 -0.072 0.000 1.148 154 K CB 0.137 32.604 32.500 -0.055 0.000 0.860 154 K HN 0.442 nan 8.250 nan 0.000 0.515 155 D N -0.438 119.890 120.400 -0.120 0.000 2.498 155 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 155 D C 0.131 176.301 176.300 -0.216 0.000 1.070 155 D CA -0.253 53.663 54.000 -0.140 0.000 0.842 155 D CB 2.020 42.745 40.800 -0.124 0.000 1.361 155 D HN -0.198 nan 8.370 nan 0.000 0.484 156 S N 1.738 117.320 115.700 -0.196 0.000 2.481 156 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 156 S C 0.693 175.061 174.600 -0.386 0.000 0.996 156 S CA 0.372 58.425 58.200 -0.245 0.000 0.942 156 S CB 0.205 63.322 63.200 -0.139 0.000 0.768 156 S HN 0.472 nan 8.310 nan 0.000 0.520 157 D N 0.811 121.008 120.400 -0.338 0.000 2.349 157 D HA 0.164 4.804 4.640 -0.000 0.000 0.214 157 D C -0.304 175.677 176.300 -0.531 0.000 1.063 157 D CA 0.254 54.042 54.000 -0.354 0.000 0.847 157 D CB 0.511 41.213 40.800 -0.162 0.000 0.933 157 D HN 0.130 nan 8.370 nan 0.000 0.513 158 V N 1.624 121.162 119.914 -0.626 0.000 2.409 158 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 158 V C -0.823 174.773 176.094 -0.830 0.000 1.020 158 V CA -0.856 61.069 62.300 -0.625 0.000 0.848 158 V CB 1.010 32.648 31.823 -0.309 0.000 0.990 158 V HN -0.050 nan 8.190 nan 0.000 0.430 159 Y N 5.119 124.987 120.300 -0.720 0.000 2.328 159 Y HA 0.687 5.237 4.550 -0.000 0.000 0.337 159 Y C 0.226 175.632 175.900 -0.824 0.000 1.008 159 Y CA -0.712 56.851 58.100 -0.894 0.000 1.129 159 Y CB 1.365 38.892 38.460 -1.554 0.000 1.185 159 Y HN 0.425 nan 8.280 nan 0.000 0.476 160 I N 3.244 123.606 120.570 -0.346 0.000 2.499 160 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 160 I C -0.173 175.943 176.117 -0.002 0.000 1.048 160 I CA -0.900 60.314 61.300 -0.144 0.000 1.062 160 I CB 2.258 40.209 38.000 -0.081 0.000 1.238 160 I HN 0.613 nan 8.210 nan 0.000 0.426 161 T N 0.447 115.079 114.554 0.131 0.000 2.849 161 T HA 0.247 4.597 4.350 -0.000 0.000 0.284 161 T C -0.149 174.670 174.700 0.199 0.000 1.004 161 T CA -0.653 61.557 62.100 0.184 0.000 1.021 161 T CB 1.943 70.970 68.868 0.266 0.000 1.013 161 T HN 0.462 nan 8.240 nan 0.000 0.527 162 D N 0.375 120.875 120.400 0.166 0.000 2.354 162 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 162 D C 0.229 176.642 176.300 0.188 0.000 1.138 162 D CA -0.517 53.580 54.000 0.163 0.000 0.958 162 D CB 0.983 41.857 40.800 0.124 0.000 1.144 162 D HN 0.741 nan 8.370 nan 0.000 0.458 163 K N -0.515 120.007 120.400 0.203 0.000 2.355 163 K HA 0.296 4.616 4.320 -0.000 0.000 0.270 163 K C -0.254 176.427 176.600 0.136 0.000 1.003 163 K CA -0.337 56.086 56.287 0.227 0.000 0.957 163 K CB 0.513 33.211 32.500 0.331 0.000 0.939 163 K HN 0.386 nan 8.250 nan 0.000 0.482 164 T N -1.700 112.908 114.554 0.090 0.000 2.883 164 T HA 0.413 4.763 4.350 -0.000 0.000 0.301 164 T C -0.577 174.103 174.700 -0.034 0.000 1.158 164 T CA -1.063 61.055 62.100 0.030 0.000 1.007 164 T CB 1.436 70.331 68.868 0.045 0.000 1.186 164 T HN 0.318 nan 8.240 nan 0.000 0.499 165 V N 2.534 122.413 119.914 -0.057 0.000 2.481 165 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 165 V C -0.311 175.733 176.094 -0.083 0.000 1.042 165 V CA -0.981 61.258 62.300 -0.102 0.000 0.928 165 V CB 1.416 33.175 31.823 -0.106 0.000 0.986 165 V HN 0.844 nan 8.190 nan 0.000 0.462 166 L N 4.283 125.441 121.223 -0.109 0.000 2.325 166 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 166 L C -1.148 175.666 176.870 -0.094 0.000 1.004 166 L CA -0.146 54.651 54.840 -0.071 0.000 0.823 166 L CB 1.557 43.589 42.059 -0.045 0.000 1.236 166 L HN 0.752 nan 8.230 nan 0.000 0.415 167 D N 5.740 126.105 120.400 -0.058 0.000 2.427 167 D HA 0.302 4.942 4.640 -0.000 0.000 0.226 167 D C -0.333 175.967 176.300 -0.001 0.000 1.076 167 D CA -0.158 53.810 54.000 -0.054 0.000 0.849 167 D CB 0.865 41.637 40.800 -0.047 0.000 1.052 167 D HN 0.488 nan 8.370 nan 0.000 0.515 168 M N 4.140 123.765 119.600 0.042 0.000 2.923 168 M HA 0.208 4.688 4.480 -0.000 0.000 0.311 168 M C 1.324 177.669 176.300 0.075 0.000 1.376 168 M CA -0.417 54.935 55.300 0.088 0.000 1.468 168 M CB 0.797 33.506 32.600 0.182 0.000 1.151 168 M HN 0.233 nan 8.290 nan 0.000 0.517 169 R N 1.017 121.540 120.500 0.039 0.000 2.127 169 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 169 R C 2.204 178.525 176.300 0.035 0.000 1.134 169 R CA 2.247 58.365 56.100 0.031 0.000 0.975 169 R CB -0.074 30.236 30.300 0.016 0.000 0.865 169 R HN 0.716 nan 8.270 nan 0.000 0.447 170 S N -0.725 114.996 115.700 0.035 0.000 2.400 170 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 170 S C 1.646 176.265 174.600 0.031 0.000 1.025 170 S CA 1.493 59.709 58.200 0.027 0.000 0.993 170 S CB -0.130 63.082 63.200 0.020 0.000 0.808 170 S HN 0.383 nan 8.310 nan 0.000 0.478 171 M N 0.922 120.554 119.600 0.054 0.000 2.405 171 M HA 0.267 4.747 4.480 -0.000 0.000 0.292 171 M C -0.074 176.287 176.300 0.102 0.000 1.111 171 M CA 0.077 55.411 55.300 0.058 0.000 0.979 171 M CB 0.136 32.758 32.600 0.038 0.000 1.426 171 M HN 0.126 nan 8.290 nan 0.000 0.509 172 D N 1.702 122.156 120.400 0.090 0.000 2.686 172 D HA -0.249 4.391 4.640 -0.000 0.000 0.235 172 D C -1.269 175.118 176.300 0.145 0.000 1.160 172 D CA 0.762 54.811 54.000 0.081 0.000 0.645 172 D CB -0.808 40.025 40.800 0.055 0.000 1.039 172 D HN 0.364 nan 8.370 nan 0.000 0.423 173 F N 0.777 120.714 119.950 -0.021 0.000 2.507 173 F HA 0.485 5.012 4.527 -0.000 0.000 0.328 173 F C -0.450 175.329 175.800 -0.035 0.000 1.136 173 F CA -0.798 57.186 58.000 -0.027 0.000 0.930 173 F CB 1.058 40.042 39.000 -0.027 0.000 1.166 173 F HN -0.184 nan 8.300 nan 0.000 0.436 174 K N 3.852 123.814 120.400 -0.730 0.000 2.156 174 K HA 0.779 5.099 4.320 -0.000 0.000 0.250 174 K C -1.006 175.052 176.600 -0.903 0.000 0.955 174 K CA -0.930 54.990 56.287 -0.612 0.000 0.855 174 K CB 2.060 34.363 32.500 -0.328 0.000 1.101 174 K HN 0.672 nan 8.250 nan 0.000 0.434 175 S N 0.953 116.309 115.700 -0.574 0.000 2.537 175 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 175 S C -1.097 173.266 174.600 -0.395 0.000 1.142 175 S CA -1.182 56.721 58.200 -0.496 0.000 0.870 175 S CB 1.265 64.243 63.200 -0.369 0.000 1.112 175 S HN 0.487 nan 8.310 nan 0.000 0.466 176 N N 1.321 119.685 118.700 -0.559 0.000 2.487 176 N HA 0.764 5.504 4.740 -0.000 0.000 0.292 176 N C -0.637 174.365 175.510 -0.848 0.000 1.108 176 N CA -0.264 52.373 53.050 -0.688 0.000 0.956 176 N CB 1.867 39.759 38.487 -0.992 0.000 1.176 176 N HN 0.957 nan 8.380 nan 0.000 0.484 177 S N -0.775 114.682 115.700 -0.406 0.000 2.587 177 S HA 0.855 5.325 4.470 -0.000 0.000 0.269 177 S C -1.489 173.214 174.600 0.172 0.000 1.154 177 S CA -0.983 57.146 58.200 -0.118 0.000 0.824 177 S CB 1.730 64.901 63.200 -0.048 0.000 1.118 177 S HN 0.704 nan 8.310 nan 0.000 0.462 178 A N 0.563 123.555 122.820 0.287 0.000 2.572 178 A HA 0.859 5.179 4.320 -0.000 0.000 0.295 178 A C -1.326 176.542 177.584 0.474 0.000 1.072 178 A CA -0.812 51.448 52.037 0.372 0.000 0.691 178 A CB 1.603 20.864 19.000 0.436 0.000 1.291 178 A HN 1.315 nan 8.150 nan 0.000 0.404 179 V N 0.166 120.381 119.914 0.503 0.000 2.769 179 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 179 V C 0.227 176.641 176.094 0.534 0.000 1.061 179 V CA -0.110 62.529 62.300 0.564 0.000 0.931 179 V CB 1.761 33.881 31.823 0.494 0.000 1.010 179 V HN 1.630 nan 8.190 nan 0.000 0.433 180 A N 3.423 126.539 122.820 0.493 0.000 2.393 180 A HA 0.969 5.289 4.320 -0.000 0.000 0.306 180 A C -1.490 176.312 177.584 0.363 0.000 1.050 180 A CA -0.567 51.583 52.037 0.188 0.000 0.724 180 A CB 1.440 20.328 19.000 -0.187 0.000 1.248 180 A HN 1.343 nan 8.150 nan 0.000 0.424 181 W N 0.834 122.118 121.300 -0.026 0.000 3.118 181 W HA 0.836 5.496 4.660 -0.000 0.000 0.328 181 W C -0.689 175.528 176.519 -0.503 0.000 1.239 181 W CA -0.532 56.692 57.345 -0.202 0.000 1.176 181 W CB 1.061 30.505 29.460 -0.027 0.000 1.433 181 W HN 1.254 nan 8.180 nan 0.000 0.562 182 S N -0.395 115.055 115.700 -0.418 0.000 2.597 182 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 182 S C -0.537 173.957 174.600 -0.175 0.000 1.132 182 S CA -0.304 57.640 58.200 -0.428 0.000 0.835 182 S CB 0.472 63.081 63.200 -0.986 0.000 1.092 182 S HN 0.908 nan 8.310 nan 0.000 0.457 183 N N 1.267 119.945 118.700 -0.037 0.000 2.236 183 N HA 0.183 4.923 4.740 -0.000 0.000 0.196 183 N C -0.108 175.421 175.510 0.032 0.000 1.114 183 N CA -0.655 52.411 53.050 0.027 0.000 0.859 183 N CB 0.164 38.684 38.487 0.056 0.000 0.982 183 N HN 0.317 nan 8.380 nan 0.000 0.493 184 K N 1.129 121.535 120.400 0.010 0.000 2.380 184 K HA 0.025 4.345 4.320 -0.000 0.000 0.267 184 K C 1.108 177.771 176.600 0.106 0.000 0.990 184 K CA 0.192 56.509 56.287 0.050 0.000 0.946 184 K CB 0.985 33.514 32.500 0.048 0.000 0.937 184 K HN 0.182 nan 8.250 nan 0.000 0.491 185 S N 0.745 116.493 115.700 0.081 0.000 2.395 185 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 185 S C 0.926 175.579 174.600 0.087 0.000 1.027 185 S CA 0.756 59.004 58.200 0.080 0.000 0.965 185 S CB 0.036 63.266 63.200 0.049 0.000 0.812 185 S HN 0.535 nan 8.310 nan 0.000 0.482 186 D N 0.635 121.082 120.400 0.079 0.000 2.363 186 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 186 D C -0.139 176.208 176.300 0.077 0.000 1.020 186 D CA 0.109 54.142 54.000 0.055 0.000 0.892 186 D CB -0.205 40.613 40.800 0.031 0.000 0.900 186 D HN 0.454 nan 8.370 nan 0.000 0.531 187 F N 1.594 121.534 119.950 -0.017 0.000 2.467 187 F HA 0.350 4.877 4.527 -0.000 0.000 0.362 187 F C 0.013 175.812 175.800 -0.001 0.000 1.090 187 F CA -0.459 57.529 58.000 -0.020 0.000 1.202 187 F CB 0.582 39.576 39.000 -0.011 0.000 1.113 187 F HN -0.176 nan 8.300 nan 0.000 0.541 188 A N 4.704 127.114 122.820 -0.684 0.000 2.549 188 A HA 0.406 4.725 4.320 -0.000 0.000 0.297 188 A C 0.152 177.366 177.584 -0.617 0.000 1.061 188 A CA -0.703 51.053 52.037 -0.467 0.000 0.690 188 A CB 0.599 19.468 19.000 -0.218 0.000 1.287 188 A HN 0.917 nan 8.150 nan 0.000 0.402 189 c N 0.836 119.248 118.600 -0.313 0.000 2.419 189 c HA 0.071 4.641 4.570 -0.000 0.000 0.283 189 c C 2.924 177.028 174.090 0.024 0.000 1.373 189 c CA 1.377 57.634 56.329 -0.121 0.000 1.781 189 c CB -1.539 41.017 42.510 0.078 0.000 1.886 189 c HN 0.948 nan 8.230 nan 0.000 0.520 190 A N 2.072 124.854 122.820 -0.063 0.000 2.019 190 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 190 A C 1.888 179.347 177.584 -0.209 0.000 1.164 190 A CA 1.918 53.855 52.037 -0.168 0.000 0.644 190 A CB -0.619 18.238 19.000 -0.237 0.000 0.805 190 A HN 0.899 nan 8.150 nan 0.000 0.449 191 N N -1.796 116.779 118.700 -0.207 0.000 2.181 191 N HA 0.275 5.015 4.740 -0.000 0.000 0.207 191 N C 1.590 176.974 175.510 -0.210 0.000 1.182 191 N CA 0.711 53.646 53.050 -0.192 0.000 0.893 191 N CB 0.121 38.497 38.487 -0.186 0.000 1.032 191 N HN 0.231 nan 8.380 nan 0.000 0.513 192 A N 1.570 124.195 122.820 -0.324 0.000 1.903 192 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 192 A C 0.933 178.234 177.584 -0.472 0.000 1.191 192 A CA 1.239 53.010 52.037 -0.443 0.000 0.638 192 A CB -0.857 17.810 19.000 -0.555 0.000 0.823 192 A HN 0.345 nan 8.150 nan 0.000 0.451 193 F N -0.213 119.687 119.950 -0.084 0.000 2.730 193 F HA 0.217 4.744 4.527 0.000 0.000 0.295 193 F C 1.333 177.058 175.800 -0.126 0.000 1.143 193 F CA -0.480 57.449 58.000 -0.119 0.000 1.367 193 F CB -0.102 38.738 39.000 -0.266 0.000 0.970 193 F HN 0.090 nan 8.300 nan 0.000 0.514 194 N N 0.581 119.274 118.700 -0.012 0.000 2.364 194 N HA -0.199 4.541 4.740 -0.000 0.000 0.183 194 N C 1.608 177.103 175.510 -0.026 0.000 1.022 194 N CA 0.931 53.961 53.050 -0.034 0.000 0.883 194 N CB -0.249 38.197 38.487 -0.068 0.000 0.965 194 N HN 0.262 nan 8.380 nan 0.000 0.438 195 N N -0.238 118.451 118.700 -0.019 0.000 2.461 195 N HA 0.051 4.791 4.740 -0.000 0.000 0.188 195 N C -0.791 174.722 175.510 0.006 0.000 1.134 195 N CA 0.012 53.054 53.050 -0.014 0.000 0.878 195 N CB 0.282 38.755 38.487 -0.023 0.000 0.972 195 N HN -0.089 nan 8.380 nan 0.000 0.456 196 S N -0.291 115.421 115.700 0.020 0.000 2.593 196 S HA 0.455 4.925 4.470 -0.000 0.000 0.297 196 S C -0.078 174.511 174.600 -0.018 0.000 1.112 196 S CA -0.698 57.511 58.200 0.016 0.000 1.043 196 S CB 1.492 64.717 63.200 0.041 0.000 1.054 196 S HN 0.092 nan 8.310 nan 0.000 0.516 197 I N 3.758 124.318 120.570 -0.016 0.000 2.281 197 I HA 0.301 4.470 4.170 -0.000 0.000 0.293 197 I C 0.028 176.128 176.117 -0.028 0.000 1.085 197 I CA -0.148 61.141 61.300 -0.018 0.000 1.257 197 I CB -0.159 37.837 38.000 -0.005 0.000 1.430 197 I HN 0.515 nan 8.210 nan 0.000 0.489 198 I N 4.895 125.437 120.570 -0.048 0.000 2.707 198 I HA 0.668 4.838 4.170 -0.000 0.000 0.309 198 I C -2.454 173.680 176.117 0.029 0.000 1.001 198 I CA -2.637 58.637 61.300 -0.042 0.000 1.129 198 I CB 0.997 38.849 38.000 -0.246 0.000 1.308 198 I HN 0.191 nan 8.210 nan 0.000 0.466 199 P HA 0.008 nan 4.420 nan 0.000 0.264 199 P C 0.193 177.546 177.300 0.089 0.000 1.183 199 P CA 0.023 63.179 63.100 0.093 0.000 0.763 199 P CB 0.490 32.268 31.700 0.131 0.000 0.807 200 E N 1.499 121.742 120.200 0.072 0.000 2.204 200 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 200 E C 0.156 176.817 176.600 0.102 0.000 0.990 200 E CA 1.036 57.480 56.400 0.074 0.000 0.821 200 E CB -0.315 29.415 29.700 0.049 0.000 0.750 200 E HN 0.375 nan 8.360 nan 0.000 0.477 201 D N 1.492 121.953 120.400 0.103 0.000 2.336 201 D HA 0.033 4.673 4.640 -0.000 0.000 0.228 201 D C -0.276 176.115 176.300 0.151 0.000 1.120 201 D CA 0.242 54.312 54.000 0.117 0.000 0.839 201 D CB 0.253 41.105 40.800 0.087 0.000 0.932 201 D HN 0.058 nan 8.370 nan 0.000 0.509 202 T N 1.421 116.071 114.554 0.160 0.000 2.908 202 T HA -0.061 4.289 4.350 -0.000 0.000 0.301 202 T C 0.072 174.854 174.700 0.137 0.000 1.019 202 T CA -0.078 62.090 62.100 0.114 0.000 1.152 202 T CB 0.318 69.205 68.868 0.033 0.000 0.966 202 T HN -0.026 nan 8.240 nan 0.000 0.540 203 F N 4.593 124.461 119.950 -0.137 0.000 2.445 203 F HA 0.479 5.006 4.527 -0.000 0.000 0.359 203 F C -0.992 174.615 175.800 -0.321 0.000 1.101 203 F CA -1.842 56.091 58.000 -0.112 0.000 1.177 203 F CB -0.081 38.876 39.000 -0.073 0.000 1.110 203 F HN 0.414 nan 8.300 nan 0.000 0.522 204 F N 7.254 126.911 119.950 -0.488 0.000 2.366 204 F HA 0.418 4.945 4.527 0.000 0.000 0.366 204 F C -2.006 173.352 175.800 -0.737 0.000 1.096 204 F CA -2.150 55.533 58.000 -0.528 0.000 1.060 204 F CB 0.575 39.428 39.000 -0.244 0.000 1.282 204 F HN 0.403 nan 8.300 nan 0.000 0.450 205 P HA 0.138 nan 4.420 nan 0.000 0.266 205 P C -0.424 176.796 177.300 -0.134 0.000 1.193 205 P CA 0.082 62.870 63.100 -0.520 0.000 0.770 205 P CB 0.825 32.385 31.700 -0.233 0.000 0.836 206 S N 0.000 115.689 115.700 -0.018 0.000 2.498 206 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 206 S CA 0.000 58.212 58.200 0.020 0.000 1.107 206 S CB 0.000 63.218 63.200 0.029 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517