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 2aeo_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N -1.477 113.097 114.554 0.033 0.000 3.040 2 T HA 0.383 4.922 4.350 0.316 0.000 0.250 2 T C 0.429 175.171 174.700 0.069 0.000 1.058 2 T CA 0.533 62.661 62.100 0.046 0.000 0.988 2 T CB -0.180 68.711 68.868 0.039 0.000 0.993 2 T HN 0.568 nan 8.240 nan 0.000 0.519 3 K N 0.590 121.032 120.400 0.071 0.000 2.464 3 K HA 0.787 5.297 4.320 0.316 0.000 0.253 3 K C -1.429 175.239 176.600 0.112 0.000 0.933 3 K CA -0.817 55.535 56.287 0.108 0.000 0.801 3 K CB 2.569 35.125 32.500 0.093 0.000 1.271 3 K HN 0.239 nan 8.250 nan 0.000 0.430 4 A N 1.408 124.343 122.820 0.191 0.000 2.566 4 A HA 0.841 5.350 4.320 0.316 0.000 0.292 4 A C -1.720 176.076 177.584 0.353 0.000 1.112 4 A CA -0.712 51.420 52.037 0.158 0.000 0.707 4 A CB 2.066 21.033 19.000 -0.054 0.000 1.302 4 A HN 0.397 nan 8.150 nan 0.000 0.409 5 V N -0.726 119.340 119.914 0.252 0.000 3.087 5 V HA 0.689 4.999 4.120 0.316 0.000 0.306 5 V C -1.490 174.716 176.094 0.187 0.000 1.187 5 V CA -0.296 62.151 62.300 0.244 0.000 0.999 5 V CB 1.865 33.762 31.823 0.124 0.000 1.049 5 V HN 1.666 nan 8.190 nan 0.000 0.431 6 C N 5.055 124.459 119.300 0.173 0.000 2.551 6 C HA 0.762 5.411 4.460 0.316 0.000 0.332 6 C C -0.871 174.141 174.990 0.036 0.000 1.139 6 C CA -0.352 58.742 59.018 0.127 0.000 1.328 6 C CB 0.976 28.868 27.740 0.253 0.000 1.903 6 C HN 0.793 nan 8.230 nan 0.000 0.459 7 V N 7.417 127.340 119.914 0.016 0.000 2.350 7 V HA 0.366 4.675 4.120 0.316 0.000 0.276 7 V C 0.074 176.171 176.094 0.006 0.000 1.028 7 V CA -0.237 62.062 62.300 -0.002 0.000 0.860 7 V CB 1.231 33.051 31.823 -0.005 0.000 0.990 7 V HN 0.722 nan 8.190 nan 0.000 0.453 8 L N 6.187 127.414 121.223 0.006 0.000 2.281 8 L HA 0.530 5.060 4.340 0.316 0.000 0.285 8 L C 0.133 176.997 176.870 -0.010 0.000 1.074 8 L CA -0.103 54.740 54.840 0.005 0.000 0.817 8 L CB 0.561 42.633 42.059 0.021 0.000 1.168 8 L HN 0.584 nan 8.230 nan 0.000 0.434 9 K N 1.881 122.271 120.400 -0.016 0.000 2.435 9 K HA 0.816 5.326 4.320 0.316 0.000 0.251 9 K C -0.241 176.343 176.600 -0.027 0.000 0.954 9 K CA -0.710 55.565 56.287 -0.020 0.000 0.820 9 K CB 2.647 35.138 32.500 -0.015 0.000 1.292 9 K HN 0.681 nan 8.250 nan 0.000 0.436 10 G N -0.059 108.725 108.800 -0.026 0.000 2.975 10 G HA2 0.176 4.326 3.960 0.316 0.000 0.291 10 G HA3 0.176 4.326 3.960 0.316 0.000 0.291 10 G C -0.680 174.208 174.900 -0.020 0.000 1.334 10 G CA -0.406 44.677 45.100 -0.028 0.000 0.843 10 G HN 0.495 nan 8.290 nan 0.000 0.548 11 D N -0.555 119.834 120.400 -0.017 0.000 2.348 11 D HA 0.188 5.018 4.640 0.316 0.000 0.211 11 D C 1.485 177.779 176.300 -0.009 0.000 0.998 11 D CA 0.846 54.839 54.000 -0.011 0.000 0.873 11 D CB 0.594 41.389 40.800 -0.008 0.000 0.925 11 D HN 0.427 nan 8.370 nan 0.000 0.524 12 G N 0.776 109.570 108.800 -0.011 0.000 2.736 12 G HA2 0.315 4.464 3.960 0.316 0.000 0.229 12 G HA3 0.315 4.464 3.960 0.316 0.000 0.229 12 G C -1.593 173.299 174.900 -0.014 0.000 1.380 12 G CA -0.515 44.579 45.100 -0.010 0.000 1.040 12 G HN -0.084 nan 8.290 nan 0.000 0.568 13 P HA 0.124 nan 4.420 nan 0.000 0.245 13 P C 0.234 177.517 177.300 -0.028 0.000 1.206 13 P CA 0.005 63.094 63.100 -0.018 0.000 0.781 13 P CB 0.225 31.916 31.700 -0.015 0.000 0.994 14 V N 2.878 122.771 119.914 -0.036 0.000 2.521 14 V HA 0.124 4.433 4.120 0.316 0.000 0.286 14 V C 0.625 176.693 176.094 -0.042 0.000 1.034 14 V CA 0.380 62.649 62.300 -0.052 0.000 1.045 14 V CB 0.116 31.896 31.823 -0.072 0.000 0.974 14 V HN 0.326 nan 8.190 nan 0.000 0.480 15 Q N 4.036 123.810 119.800 -0.043 0.000 2.590 15 Q HA 0.844 5.374 4.340 0.316 0.000 0.295 15 Q C -0.539 175.440 176.000 -0.034 0.000 0.973 15 Q CA -0.689 55.094 55.803 -0.032 0.000 0.768 15 Q CB 2.695 31.418 28.738 -0.024 0.000 1.479 15 Q HN 0.855 nan 8.270 nan 0.000 0.419 16 G N -0.075 108.710 108.800 -0.026 0.000 2.322 16 G HA2 0.456 4.605 3.960 0.316 0.000 0.295 16 G HA3 0.456 4.605 3.960 0.316 0.000 0.295 16 G C -1.696 173.185 174.900 -0.032 0.000 1.369 16 G CA 0.037 45.119 45.100 -0.030 0.000 0.821 16 G HN 0.788 nan 8.290 nan 0.000 0.536 17 T N -0.668 113.854 114.554 -0.054 0.000 2.881 17 T HA 0.644 5.184 4.350 0.316 0.000 0.290 17 T C -0.802 173.785 174.700 -0.188 0.000 1.000 17 T CA -0.703 61.328 62.100 -0.114 0.000 0.978 17 T CB 1.012 69.803 68.868 -0.129 0.000 0.997 17 T HN 0.605 nan 8.240 nan 0.000 0.443 18 I N 5.005 125.450 120.570 -0.209 0.000 2.404 18 I HA 0.446 4.806 4.170 0.316 0.000 0.293 18 I C 0.201 176.058 176.117 -0.433 0.000 0.992 18 I CA -0.785 60.360 61.300 -0.258 0.000 1.149 18 I CB 1.512 39.453 38.000 -0.099 0.000 1.315 18 I HN 0.733 nan 8.210 nan 0.000 0.446 19 H N 5.629 124.561 119.070 -0.230 0.000 2.529 19 H HA 0.584 5.329 4.556 0.315 0.000 0.348 19 H C -1.254 173.879 175.328 -0.324 0.000 1.152 19 H CA -0.344 55.635 56.048 -0.116 0.000 1.202 19 H CB 2.210 31.946 29.762 -0.043 0.000 1.562 19 H HN 0.299 nan 8.280 nan 0.000 0.515 20 F N 0.515 120.565 119.950 0.168 0.000 2.569 20 F HA 0.284 4.974 4.527 0.272 0.000 0.312 20 F C 0.141 175.996 175.800 0.092 0.000 1.109 20 F CA -0.655 57.411 58.000 0.110 0.000 0.919 20 F CB 2.403 41.448 39.000 0.076 0.000 1.211 20 F HN 0.452 nan 8.300 nan 0.000 0.446 21 E N 1.760 122.096 120.200 0.227 0.000 2.278 21 E HA 0.709 5.249 4.350 0.316 0.000 0.272 21 E C -1.421 175.252 176.600 0.122 0.000 0.890 21 E CA -0.917 55.571 56.400 0.146 0.000 0.770 21 E CB 1.797 31.552 29.700 0.092 0.000 1.212 21 E HN 0.776 nan 8.360 nan 0.000 0.415 22 A N 4.709 127.590 122.820 0.101 0.000 2.451 22 A HA 0.280 4.789 4.320 0.316 0.000 0.266 22 A C -0.282 177.339 177.584 0.062 0.000 1.119 22 A CA 0.182 52.267 52.037 0.081 0.000 0.786 22 A CB 0.203 19.241 19.000 0.064 0.000 1.061 22 A HN 0.510 nan 8.150 nan 0.000 0.503 23 K N 3.421 123.856 120.400 0.058 0.000 2.578 23 K HA 0.518 5.028 4.320 0.316 0.000 0.250 23 K C 0.688 177.312 176.600 0.040 0.000 0.955 23 K CA 0.178 56.491 56.287 0.044 0.000 0.825 23 K CB 0.899 33.423 32.500 0.041 0.000 1.151 23 K HN 1.700 nan 8.250 nan 0.000 0.432 24 G N 3.855 112.675 108.800 0.033 0.000 2.651 24 G HA2 -0.381 3.769 3.960 0.316 0.000 0.315 24 G HA3 -0.381 3.769 3.960 0.316 0.000 0.315 24 G C 0.071 174.992 174.900 0.035 0.000 1.258 24 G CA 0.759 45.877 45.100 0.030 0.000 1.002 24 G HN 0.896 nan 8.290 nan 0.000 0.551 25 D N 1.326 121.748 120.400 0.036 0.000 2.561 25 D HA 0.364 5.194 4.640 0.316 0.000 0.232 25 D C 1.020 177.354 176.300 0.056 0.000 1.198 25 D CA 0.977 55.003 54.000 0.043 0.000 0.826 25 D CB -0.525 40.297 40.800 0.038 0.000 0.992 25 D HN 0.933 nan 8.370 nan 0.000 0.490 26 T N -3.281 111.309 114.554 0.059 0.000 2.926 26 T HA 0.664 5.204 4.350 0.316 0.000 0.289 26 T C -0.466 174.287 174.700 0.088 0.000 1.054 26 T CA -0.834 61.309 62.100 0.071 0.000 1.015 26 T CB 1.919 70.823 68.868 0.061 0.000 1.167 26 T HN -0.129 nan 8.240 nan 0.000 0.526 27 V N 1.443 121.422 119.914 0.109 0.000 2.495 27 V HA 0.551 4.860 4.120 0.316 0.000 0.298 27 V C -0.352 175.819 176.094 0.129 0.000 1.031 27 V CA -0.860 61.524 62.300 0.141 0.000 0.871 27 V CB 1.729 33.673 31.823 0.201 0.000 0.988 27 V HN 0.871 nan 8.190 nan 0.000 0.432 28 V N 5.645 125.627 119.914 0.112 0.000 2.350 28 V HA 0.410 4.720 4.120 0.316 0.000 0.276 28 V C -0.160 175.962 176.094 0.047 0.000 1.028 28 V CA -0.401 61.941 62.300 0.071 0.000 0.860 28 V CB 1.704 33.558 31.823 0.050 0.000 0.990 28 V HN 0.640 nan 8.190 nan 0.000 0.453 29 V N 5.200 125.118 119.914 0.007 0.000 2.384 29 V HA 0.718 5.028 4.120 0.316 0.000 0.287 29 V C 0.263 176.303 176.094 -0.091 0.000 1.020 29 V CA -0.270 61.961 62.300 -0.115 0.000 0.850 29 V CB 1.643 33.438 31.823 -0.047 0.000 0.987 29 V HN 1.020 nan 8.190 nan 0.000 0.436 30 T N 1.037 115.519 114.554 -0.121 0.000 2.865 30 T HA 1.002 5.541 4.350 0.316 0.000 0.294 30 T C -0.038 174.640 174.700 -0.037 0.000 1.119 30 T CA -0.194 61.875 62.100 -0.051 0.000 1.007 30 T CB 2.244 71.110 68.868 -0.004 0.000 1.225 30 T HN 1.636 nan 8.240 nan 0.000 0.515 31 G N 0.201 108.998 108.800 -0.006 0.000 2.302 31 G HA2 0.472 4.622 3.960 0.316 0.000 0.276 31 G HA3 0.472 4.622 3.960 0.316 0.000 0.276 31 G C -0.808 174.064 174.900 -0.046 0.000 1.316 31 G CA -0.008 45.102 45.100 0.016 0.000 0.988 31 G HN 2.082 nan 8.290 nan 0.000 0.479 32 S N -1.390 114.278 115.700 -0.053 0.000 2.550 32 S HA 0.824 5.484 4.470 0.316 0.000 0.270 32 S C -1.136 173.418 174.600 -0.076 0.000 1.145 32 S CA -0.737 57.420 58.200 -0.071 0.000 0.852 32 S CB 1.973 65.148 63.200 -0.042 0.000 1.119 32 S HN 1.257 nan 8.310 nan 0.000 0.465 33 I N 2.142 122.657 120.570 -0.093 0.000 2.499 33 I HA 0.510 4.869 4.170 0.316 0.000 0.288 33 I C -0.097 175.968 176.117 -0.087 0.000 1.048 33 I CA -0.551 60.694 61.300 -0.092 0.000 1.062 33 I CB 2.580 40.503 38.000 -0.127 0.000 1.238 33 I HN 0.952 nan 8.210 nan 0.000 0.426 34 T N 0.532 115.044 114.554 -0.070 0.000 2.942 34 T HA 0.708 5.248 4.350 0.316 0.000 0.289 34 T C 0.795 175.455 174.700 -0.067 0.000 1.044 34 T CA -0.058 62.005 62.100 -0.060 0.000 1.023 34 T CB 1.819 70.663 68.868 -0.040 0.000 1.123 34 T HN 1.121 nan 8.240 nan 0.000 0.512 35 G N 0.317 109.084 108.800 -0.055 0.000 2.143 35 G HA2 -0.179 3.971 3.960 0.316 0.000 0.249 35 G HA3 -0.179 3.971 3.960 0.316 0.000 0.249 35 G C -0.122 174.740 174.900 -0.063 0.000 0.981 35 G CA 0.138 45.209 45.100 -0.048 0.000 0.665 35 G HN 0.860 nan 8.290 nan 0.000 0.528 36 L N 1.466 122.632 121.223 -0.095 0.000 2.399 36 L HA 0.573 5.103 4.340 0.316 0.000 0.266 36 L C 1.530 178.398 176.870 -0.003 0.000 1.114 36 L CA -0.260 54.492 54.840 -0.146 0.000 0.804 36 L CB 1.146 43.001 42.059 -0.342 0.000 1.146 36 L HN 0.354 nan 8.230 nan 0.000 0.451 37 T N -1.455 113.162 114.554 0.105 0.000 2.918 37 T HA 0.101 4.640 4.350 0.316 0.000 0.302 37 T C 0.061 174.895 174.700 0.223 0.000 1.045 37 T CA -0.755 61.437 62.100 0.153 0.000 1.114 37 T CB 0.958 69.921 68.868 0.158 0.000 0.965 37 T HN 0.657 nan 8.240 nan 0.000 0.540 38 E N 1.125 121.392 120.200 0.111 0.000 2.481 38 E HA 0.381 4.921 4.350 0.316 0.000 0.263 38 E C 0.789 177.432 176.600 0.071 0.000 0.992 38 E CA 0.819 57.269 56.400 0.083 0.000 0.938 38 E CB -0.466 29.258 29.700 0.040 0.000 0.933 38 E HN 1.185 nan 8.360 nan 0.000 0.453 39 G N 3.488 112.321 108.800 0.055 0.000 2.409 39 G HA2 -0.159 3.991 3.960 0.316 0.000 0.421 39 G HA3 -0.159 3.991 3.960 0.316 0.000 0.421 39 G C -1.268 173.612 174.900 -0.033 0.000 1.259 39 G CA -0.378 44.713 45.100 -0.014 0.000 1.011 39 G HN 0.626 nan 8.290 nan 0.000 0.497 40 D N 0.927 121.257 120.400 -0.116 0.000 2.304 40 D HA 0.626 5.456 4.640 0.316 0.000 0.247 40 D C 0.132 176.257 176.300 -0.291 0.000 1.089 40 D CA 0.415 54.361 54.000 -0.091 0.000 0.910 40 D CB 0.467 41.240 40.800 -0.045 0.000 1.199 40 D HN 0.441 nan 8.370 nan 0.000 0.426 41 H N 0.013 119.099 119.070 0.027 0.000 2.877 41 H HA 0.357 5.098 4.556 0.308 0.000 0.347 41 H C 0.357 175.732 175.328 0.078 0.000 1.042 41 H CA -0.827 55.256 56.048 0.059 0.000 1.276 41 H CB 1.670 31.459 29.762 0.045 0.000 1.681 41 H HN 0.448 nan 8.280 nan 0.000 0.521 42 G N 1.718 110.629 108.800 0.185 0.000 2.391 42 G HA2 0.138 4.288 3.960 0.316 0.000 0.234 42 G HA3 0.138 4.288 3.960 0.316 0.000 0.234 42 G C -0.891 174.027 174.900 0.030 0.000 1.284 42 G CA 0.234 45.360 45.100 0.044 0.000 0.873 42 G HN 0.390 nan 8.290 nan 0.000 0.549 43 F N 2.611 122.306 119.950 -0.424 0.000 2.828 43 F HA 0.456 5.040 4.527 0.096 0.000 0.355 43 F C -0.474 175.234 175.800 -0.153 0.000 1.200 43 F CA -0.978 56.906 58.000 -0.193 0.000 1.062 43 F CB 1.037 40.013 39.000 -0.040 0.000 1.351 43 F HN 0.630 nan 8.300 nan 0.000 0.504 44 H N 3.187 122.219 119.070 -0.063 0.000 2.851 44 H HA 0.611 5.345 4.556 0.297 0.000 0.372 44 H C -1.125 174.161 175.328 -0.070 0.000 1.158 44 H CA -1.513 54.471 56.048 -0.107 0.000 1.159 44 H CB 2.204 31.850 29.762 -0.193 0.000 1.757 44 H HN 0.202 nan 8.280 nan 0.000 0.546 45 V N 3.265 123.208 119.914 0.048 0.000 2.455 45 V HA 0.052 4.361 4.120 0.316 0.000 0.273 45 V C 0.427 176.606 176.094 0.140 0.000 1.045 45 V CA -0.170 62.174 62.300 0.074 0.000 0.976 45 V CB -0.192 31.664 31.823 0.054 0.000 0.993 45 V HN 0.730 nan 8.190 nan 0.000 0.475 46 H N 2.918 122.016 119.070 0.047 0.000 2.508 46 H HA 0.199 4.935 4.556 0.300 0.000 0.344 46 H C 0.731 176.011 175.328 -0.080 0.000 1.192 46 H CA -0.424 55.664 56.048 0.067 0.000 1.290 46 H CB 2.102 31.928 29.762 0.107 0.000 1.571 46 H HN 0.662 nan 8.280 nan 0.000 0.555 47 Q N 1.473 121.202 119.800 -0.118 0.000 2.079 47 Q HA -0.067 4.463 4.340 0.316 0.000 0.200 47 Q C -0.556 175.086 176.000 -0.596 0.000 0.974 47 Q CA 1.395 56.906 55.803 -0.487 0.000 0.840 47 Q CB 0.310 28.489 28.738 -0.932 0.000 0.898 47 Q HN 0.319 nan 8.270 nan 0.000 0.430 48 F N -1.250 118.710 119.950 0.017 0.000 2.495 48 F HA 0.446 5.168 4.527 0.325 0.000 0.327 48 F C 0.730 176.515 175.800 -0.025 0.000 1.103 48 F CA -1.076 56.914 58.000 -0.016 0.000 0.949 48 F CB 1.597 40.600 39.000 0.005 0.000 1.142 48 F HN -0.126 nan 8.300 nan 0.000 0.457 49 G N 1.202 110.083 108.800 0.135 0.000 3.581 49 G HA2 0.097 4.246 3.960 0.316 0.000 0.255 49 G HA3 0.097 4.246 3.960 0.316 0.000 0.255 49 G C -0.773 174.163 174.900 0.061 0.000 1.121 49 G CA -0.112 45.020 45.100 0.053 0.000 1.739 49 G HN 0.498 nan 8.290 nan 0.000 0.646 50 D N 0.395 120.851 120.400 0.093 0.000 2.441 50 D HA 0.138 4.968 4.640 0.316 0.000 0.231 50 D C 0.113 176.434 176.300 0.034 0.000 1.073 50 D CA -0.651 53.378 54.000 0.049 0.000 0.850 50 D CB 1.113 41.933 40.800 0.034 0.000 1.062 50 D HN 0.096 nan 8.370 nan 0.000 0.524 51 N N 1.763 120.471 118.700 0.012 0.000 2.273 51 N HA -0.025 4.904 4.740 0.316 0.000 0.231 51 N C 1.415 176.923 175.510 -0.003 0.000 1.134 51 N CA 0.249 53.301 53.050 0.003 0.000 0.856 51 N CB 0.381 38.866 38.487 -0.003 0.000 1.068 51 N HN 0.389 nan 8.380 nan 0.000 0.510 52 T N -2.150 112.400 114.554 -0.006 0.000 2.788 52 T HA -0.141 4.398 4.350 0.316 0.000 0.268 52 T C 0.955 175.650 174.700 -0.009 0.000 1.044 52 T CA 1.188 63.282 62.100 -0.011 0.000 1.139 52 T CB -0.097 68.760 68.868 -0.018 0.000 0.867 52 T HN 0.215 nan 8.240 nan 0.000 0.454 53 Q N 1.499 121.295 119.800 -0.005 0.000 2.211 53 Q HA 0.479 5.008 4.340 0.316 0.000 0.301 53 Q C 0.959 176.958 176.000 -0.002 0.000 0.884 53 Q CA -0.091 55.710 55.803 -0.003 0.000 1.115 53 Q CB 0.728 29.465 28.738 -0.002 0.000 1.217 53 Q HN 0.722 nan 8.270 nan 0.000 0.451 54 G N 0.367 109.164 108.800 -0.005 0.000 2.593 54 G HA2 -0.325 3.825 3.960 0.316 0.000 0.237 54 G HA3 -0.325 3.825 3.960 0.316 0.000 0.237 54 G C 0.732 175.624 174.900 -0.013 0.000 1.312 54 G CA -0.299 44.794 45.100 -0.011 0.000 0.896 54 G HN 0.406 nan 8.290 nan 0.000 0.574 55 c N -0.252 118.330 118.600 -0.030 0.000 2.419 55 c HA 0.050 4.810 4.570 0.316 0.000 0.281 55 c C 3.166 177.234 174.090 -0.036 0.000 1.336 55 c CA 1.935 58.230 56.329 -0.057 0.000 1.770 55 c CB -1.607 40.841 42.510 -0.104 0.000 1.929 55 c HN 0.871 nan 8.230 nan 0.000 0.509 56 T N 1.640 116.190 114.554 -0.006 0.000 2.759 56 T HA -0.145 4.395 4.350 0.316 0.000 0.269 56 T C 1.837 176.571 174.700 0.058 0.000 1.042 56 T CA 1.995 64.111 62.100 0.027 0.000 1.140 56 T CB -0.324 68.560 68.868 0.026 0.000 0.864 56 T HN 0.788 nan 8.240 nan 0.000 0.455 57 S N 1.166 116.894 115.700 0.046 0.000 2.607 57 S HA 0.289 4.949 4.470 0.316 0.000 0.224 57 S C 2.082 176.766 174.600 0.141 0.000 0.969 57 S CA 0.398 58.637 58.200 0.066 0.000 0.927 57 S CB -0.253 62.960 63.200 0.022 0.000 0.772 57 S HN 0.482 nan 8.310 nan 0.000 0.533 58 A N 1.473 124.381 122.820 0.147 0.000 2.168 58 A HA 0.491 5.000 4.320 0.316 0.000 0.215 58 A C 1.610 179.414 177.584 0.366 0.000 1.152 58 A CA 0.661 52.833 52.037 0.225 0.000 0.716 58 A CB -1.245 17.818 19.000 0.105 0.000 0.794 58 A HN 1.319 nan 8.150 nan 0.000 0.465 59 G N -0.751 108.258 108.800 0.348 0.000 2.598 59 G HA2 -0.180 3.969 3.960 0.316 0.000 0.244 59 G HA3 -0.180 3.969 3.960 0.316 0.000 0.244 59 G C -2.427 172.642 174.900 0.282 0.000 1.302 59 G CA -0.155 45.155 45.100 0.350 0.000 0.903 59 G HN 0.508 nan 8.290 nan 0.000 0.575 60 P HA 0.289 nan 4.420 nan 0.000 0.293 60 P C -0.121 176.993 177.300 -0.309 0.000 1.304 60 P CA -0.465 62.556 63.100 -0.132 0.000 0.767 60 P CB 0.255 31.842 31.700 -0.189 0.000 1.247 61 H N -1.088 117.631 119.070 -0.584 0.000 3.001 61 H HA -0.005 4.765 4.556 0.356 0.000 0.334 61 H C 0.159 175.267 175.328 -0.367 0.000 1.034 61 H CA -0.640 55.062 56.048 -0.578 0.000 1.420 61 H CB -0.224 29.209 29.762 -0.548 0.000 1.405 61 H HN 0.263 nan 8.280 nan 0.000 0.593 62 F N 3.602 123.413 119.950 -0.232 0.000 2.590 62 F HA -0.051 4.653 4.527 0.295 0.000 0.389 62 F C 0.266 175.949 175.800 -0.195 0.000 1.049 62 F CA -0.280 57.587 58.000 -0.222 0.000 1.199 62 F CB -0.072 38.833 39.000 -0.158 0.000 1.058 62 F HN 0.523 nan 8.300 nan 0.000 0.556 63 N N 7.616 126.021 118.700 -0.492 0.000 2.651 63 N HA 0.291 5.220 4.740 0.316 0.000 0.277 63 N C -2.230 173.042 175.510 -0.396 0.000 1.787 63 N CA -1.207 51.586 53.050 -0.429 0.000 0.818 63 N CB 0.485 38.781 38.487 -0.320 0.000 1.316 63 N HN 0.286 nan 8.380 nan 0.000 0.503 64 P HA 0.013 nan 4.420 nan 0.000 0.233 64 P C 0.759 177.957 177.300 -0.169 0.000 1.167 64 P CA 0.517 63.442 63.100 -0.292 0.000 0.770 64 P CB 0.574 32.127 31.700 -0.245 0.000 0.837 65 L N -0.729 120.351 121.223 -0.238 0.000 2.611 65 L HA 0.148 4.678 4.340 0.316 0.000 0.229 65 L C 0.429 177.248 176.870 -0.083 0.000 1.137 65 L CA -0.063 54.695 54.840 -0.136 0.000 0.901 65 L CB -0.612 41.341 42.059 -0.177 0.000 1.098 65 L HN -0.178 nan 8.230 nan 0.000 0.456 66 S N 0.746 116.400 115.700 -0.077 0.000 3.524 66 S HA -0.181 4.478 4.470 0.316 0.000 0.377 66 S C 0.229 174.823 174.600 -0.010 0.000 0.949 66 S CA 0.923 59.105 58.200 -0.031 0.000 1.264 66 S CB -1.151 62.036 63.200 -0.021 0.000 0.918 66 S HN 0.458 nan 8.310 nan 0.000 0.517 67 K N 0.317 120.725 120.400 0.013 0.000 2.303 67 K HA 0.518 5.028 4.320 0.316 0.000 0.233 67 K C 0.330 176.933 176.600 0.004 0.000 1.046 67 K CA -1.073 55.204 56.287 -0.017 0.000 0.895 67 K CB 1.059 33.508 32.500 -0.085 0.000 1.220 67 K HN 0.096 nan 8.250 nan 0.000 0.470 68 K N 0.547 120.883 120.400 -0.107 0.000 2.098 68 K HA 0.121 4.631 4.320 0.316 0.000 0.244 68 K C -0.301 175.969 176.600 -0.550 0.000 1.014 68 K CA -0.523 55.666 56.287 -0.163 0.000 0.917 68 K CB 0.443 32.892 32.500 -0.085 0.000 1.072 68 K HN 0.467 nan 8.250 nan 0.000 0.477 69 H N -0.800 117.901 119.070 -0.615 0.000 2.764 69 H HA 0.316 5.056 4.556 0.307 0.000 0.341 69 H C -0.071 175.069 175.328 -0.312 0.000 1.072 69 H CA 0.770 56.438 56.048 -0.634 0.000 1.444 69 H CB 0.648 30.294 29.762 -0.193 0.000 1.458 69 H HN 0.646 nan 8.280 nan 0.000 0.572 70 G N 1.924 110.223 108.800 -0.834 0.000 2.782 70 G HA2 0.479 4.629 3.960 0.316 0.000 0.304 70 G HA3 0.479 4.629 3.960 0.316 0.000 0.304 70 G C -0.387 174.202 174.900 -0.520 0.000 1.315 70 G CA -0.565 44.227 45.100 -0.513 0.000 0.791 70 G HN 0.889 nan 8.290 nan 0.000 0.519 71 G N -0.644 108.016 108.800 -0.233 0.000 2.537 71 G HA2 0.513 4.663 3.960 0.316 0.000 0.273 71 G HA3 0.513 4.663 3.960 0.316 0.000 0.273 71 G C -0.978 173.859 174.900 -0.106 0.000 1.189 71 G CA -0.825 44.203 45.100 -0.121 0.000 0.881 71 G HN 0.318 nan 8.290 nan 0.000 0.535 72 P HA -0.062 nan 4.420 nan 0.000 0.219 72 P C 1.195 178.478 177.300 -0.029 0.000 1.146 72 P CA 1.128 64.213 63.100 -0.024 0.000 0.808 72 P CB 0.303 32.019 31.700 0.026 0.000 0.779 73 K N -0.832 119.552 120.400 -0.027 0.000 2.418 73 K HA 0.019 4.529 4.320 0.316 0.000 0.195 73 K C 0.399 176.975 176.600 -0.039 0.000 1.035 73 K CA 0.277 56.549 56.287 -0.024 0.000 1.003 73 K CB -0.109 32.383 32.500 -0.013 0.000 0.793 73 K HN 0.189 nan 8.250 nan 0.000 0.494 74 D N 0.578 120.940 120.400 -0.063 0.000 2.304 74 D HA -0.020 4.809 4.640 0.316 0.000 0.247 74 D C 0.710 176.961 176.300 -0.081 0.000 1.089 74 D CA 0.047 54.002 54.000 -0.076 0.000 0.910 74 D CB 1.638 42.375 40.800 -0.105 0.000 1.199 74 D HN 0.062 nan 8.370 nan 0.000 0.426 75 E N 0.881 121.039 120.200 -0.069 0.000 2.047 75 E HA -0.188 4.351 4.350 0.316 0.000 0.191 75 E C 0.068 176.613 176.600 -0.092 0.000 0.987 75 E CA 0.700 57.059 56.400 -0.067 0.000 0.799 75 E CB 0.255 29.925 29.700 -0.050 0.000 0.752 75 E HN 0.267 nan 8.360 nan 0.000 0.449 76 E N 0.955 121.094 120.200 -0.101 0.000 1.944 76 E HA 0.055 4.594 4.350 0.316 0.000 0.272 76 E C -0.948 175.534 176.600 -0.197 0.000 1.195 76 E CA -0.015 56.306 56.400 -0.131 0.000 0.926 76 E CB 0.053 29.686 29.700 -0.111 0.000 1.051 76 E HN 0.215 nan 8.360 nan 0.000 0.404 77 R N 1.933 122.296 120.500 -0.229 0.000 2.716 77 R HA 0.421 4.950 4.340 0.316 0.000 0.271 77 R C -0.987 175.148 176.300 -0.276 0.000 1.028 77 R CA -0.943 54.965 56.100 -0.319 0.000 0.883 77 R CB 0.622 30.774 30.300 -0.245 0.000 1.250 77 R HN 0.363 nan 8.270 nan 0.000 0.465 78 H N -0.017 118.946 119.070 -0.180 0.000 2.562 78 H HA 0.129 4.868 4.556 0.305 0.000 0.352 78 H C 1.101 176.290 175.328 -0.231 0.000 1.125 78 H CA -0.620 55.315 56.048 -0.189 0.000 1.379 78 H CB 1.718 31.424 29.762 -0.094 0.000 1.464 78 H HN 0.309 nan 8.280 nan 0.000 0.563 79 V N 2.489 122.279 119.914 -0.207 0.000 2.324 79 V HA -0.243 4.067 4.120 0.316 0.000 0.250 79 V C 2.324 178.387 176.094 -0.052 0.000 1.060 79 V CA 2.349 64.501 62.300 -0.246 0.000 1.042 79 V CB -0.754 30.749 31.823 -0.534 0.000 0.650 79 V HN 1.085 nan 8.190 nan 0.000 0.450 80 G N -0.568 108.232 108.800 0.001 0.000 2.776 80 G HA2 -0.091 4.059 3.960 0.316 0.000 0.209 80 G HA3 -0.091 4.059 3.960 0.316 0.000 0.209 80 G C 0.163 175.042 174.900 -0.035 0.000 1.145 80 G CA 0.008 45.131 45.100 0.038 0.000 0.791 80 G HN 0.470 nan 8.290 nan 0.000 0.530 81 D N 0.728 121.103 120.400 -0.042 0.000 2.435 81 D HA 0.232 5.062 4.640 0.316 0.000 0.230 81 D C 1.069 177.406 176.300 0.062 0.000 1.215 81 D CA -0.034 53.942 54.000 -0.039 0.000 0.947 81 D CB 1.103 41.785 40.800 -0.196 0.000 1.048 81 D HN 0.127 nan 8.370 nan 0.000 0.512 82 L N 1.152 122.483 121.223 0.180 0.000 2.700 82 L HA 0.268 4.797 4.340 0.316 0.000 0.234 82 L C 1.506 178.520 176.870 0.240 0.000 1.156 82 L CA -0.276 54.682 54.840 0.197 0.000 0.946 82 L CB -0.213 41.983 42.059 0.227 0.000 1.216 82 L HN 0.525 nan 8.230 nan 0.000 0.493 83 G N 0.996 109.942 108.800 0.243 0.000 2.498 83 G HA2 -0.249 3.901 3.960 0.316 0.000 0.251 83 G HA3 -0.249 3.901 3.960 0.316 0.000 0.251 83 G C -0.282 174.741 174.900 0.205 0.000 1.170 83 G CA -0.471 44.748 45.100 0.197 0.000 0.944 83 G HN 0.274 nan 8.290 nan 0.000 0.567 84 N N 0.361 119.143 118.700 0.138 0.000 2.269 84 N HA 0.582 5.512 4.740 0.316 0.000 0.304 84 N C 0.093 175.622 175.510 0.033 0.000 1.072 84 N CA 0.272 53.382 53.050 0.100 0.000 0.802 84 N CB 2.253 40.781 38.487 0.067 0.000 1.348 84 N HN 1.228 nan 8.380 nan 0.000 0.484 85 V N -0.699 119.201 119.914 -0.023 0.000 2.713 85 V HA 0.710 5.020 4.120 0.316 0.000 0.307 85 V C 0.066 176.151 176.094 -0.016 0.000 1.052 85 V CA -0.334 61.888 62.300 -0.130 0.000 0.967 85 V CB 1.519 33.105 31.823 -0.396 0.000 1.019 85 V HN 0.566 nan 8.190 nan 0.000 0.459 86 T N 3.508 118.044 114.554 -0.030 0.000 2.791 86 T HA 0.751 5.290 4.350 0.316 0.000 0.288 86 T C 0.040 174.750 174.700 0.017 0.000 0.999 86 T CA 0.110 62.220 62.100 0.017 0.000 0.952 86 T CB 1.088 69.955 68.868 -0.002 0.000 0.938 86 T HN 1.321 nan 8.240 nan 0.000 0.444 87 A N 3.571 126.438 122.820 0.078 0.000 2.331 87 A HA 0.611 5.121 4.320 0.316 0.000 0.283 87 A C 0.464 178.069 177.584 0.035 0.000 1.142 87 A CA -0.810 51.255 52.037 0.045 0.000 0.812 87 A CB 0.249 19.289 19.000 0.067 0.000 1.074 87 A HN 0.858 nan 8.150 nan 0.000 0.497 88 D N 1.486 121.892 120.400 0.010 0.000 2.440 88 D HA 0.128 4.958 4.640 0.316 0.000 0.269 88 D C 0.613 176.920 176.300 0.012 0.000 1.249 88 D CA -0.293 53.711 54.000 0.007 0.000 1.055 88 D CB 0.331 41.130 40.800 -0.003 0.000 1.104 88 D HN 0.411 nan 8.370 nan 0.000 0.561 89 K N -1.043 119.361 120.400 0.008 0.000 2.280 89 K HA -0.026 4.484 4.320 0.316 0.000 0.202 89 K C 1.108 177.712 176.600 0.006 0.000 1.047 89 K CA 0.822 57.114 56.287 0.009 0.000 0.942 89 K CB -0.143 32.360 32.500 0.005 0.000 0.739 89 K HN 0.332 nan 8.250 nan 0.000 0.457 90 N N -0.180 118.521 118.700 0.001 0.000 2.398 90 N HA 0.004 4.934 4.740 0.316 0.000 0.188 90 N C 0.848 176.354 175.510 -0.006 0.000 1.122 90 N CA 0.949 53.998 53.050 -0.003 0.000 0.866 90 N CB 1.180 39.663 38.487 -0.007 0.000 0.970 90 N HN 0.338 nan 8.380 nan 0.000 0.462 91 G N 0.385 109.184 108.800 -0.003 0.000 2.141 91 G HA2 -0.248 3.901 3.960 0.316 0.000 0.242 91 G HA3 -0.248 3.901 3.960 0.316 0.000 0.242 91 G C -0.184 174.696 174.900 -0.033 0.000 0.982 91 G CA 0.010 45.103 45.100 -0.012 0.000 0.662 91 G HN 0.186 nan 8.290 nan 0.000 0.527 92 V N 0.712 120.609 119.914 -0.028 0.000 2.398 92 V HA 0.806 5.115 4.120 0.316 0.000 0.286 92 V C 0.528 176.594 176.094 -0.047 0.000 1.026 92 V CA -0.159 62.116 62.300 -0.041 0.000 0.868 92 V CB 1.584 33.388 31.823 -0.032 0.000 0.982 92 V HN 1.173 nan 8.190 nan 0.000 0.443 93 A N 6.257 129.033 122.820 -0.074 0.000 2.318 93 A HA 0.812 5.322 4.320 0.316 0.000 0.317 93 A C -0.717 176.803 177.584 -0.106 0.000 1.159 93 A CA -0.551 51.433 52.037 -0.088 0.000 0.799 93 A CB 0.649 19.580 19.000 -0.116 0.000 1.194 93 A HN 0.593 nan 8.150 nan 0.000 0.479 94 I N 3.236 123.751 120.570 -0.091 0.000 2.342 94 I HA 0.243 4.603 4.170 0.316 0.000 0.291 94 I C 0.022 176.063 176.117 -0.127 0.000 1.010 94 I CA -0.544 60.702 61.300 -0.090 0.000 1.308 94 I CB 1.043 39.008 38.000 -0.058 0.000 1.400 94 I HN 0.294 nan 8.210 nan 0.000 0.488 95 V N 6.031 125.852 119.914 -0.155 0.000 2.407 95 V HA 0.345 4.654 4.120 0.316 0.000 0.278 95 V C -0.217 175.807 176.094 -0.117 0.000 1.037 95 V CA -0.325 61.850 62.300 -0.209 0.000 0.900 95 V CB 1.539 33.166 31.823 -0.328 0.000 0.983 95 V HN 0.708 nan 8.190 nan 0.000 0.459 96 D N 4.779 125.124 120.400 -0.090 0.000 2.328 96 D HA 0.460 5.289 4.640 0.316 0.000 0.243 96 D C -0.983 175.306 176.300 -0.019 0.000 1.324 96 D CA -0.117 53.857 54.000 -0.044 0.000 0.966 96 D CB 0.647 41.427 40.800 -0.034 0.000 1.324 96 D HN 0.418 nan 8.370 nan 0.000 0.549 97 I N 2.149 122.722 120.570 0.005 0.000 2.608 97 I HA 0.501 4.861 4.170 0.316 0.000 0.295 97 I C -0.545 175.602 176.117 0.051 0.000 1.049 97 I CA -1.224 60.102 61.300 0.044 0.000 1.063 97 I CB 2.454 40.516 38.000 0.103 0.000 1.248 97 I HN 0.000 nan 8.210 nan 0.000 0.424 98 V N 3.871 123.816 119.914 0.052 0.000 2.444 98 V HA 0.392 4.702 4.120 0.316 0.000 0.294 98 V C -1.071 175.062 176.094 0.065 0.000 1.022 98 V CA -0.427 61.907 62.300 0.056 0.000 0.850 98 V CB 1.800 33.648 31.823 0.040 0.000 0.992 98 V HN 0.705 nan 8.190 nan 0.000 0.426 99 D N 5.501 125.950 120.400 0.081 0.000 2.787 99 D HA 0.572 5.402 4.640 0.316 0.000 0.246 99 D C -1.867 174.481 176.300 0.080 0.000 1.150 99 D CA -1.559 52.489 54.000 0.080 0.000 0.864 99 D CB 3.442 44.301 40.800 0.097 0.000 1.481 99 D HN 0.266 nan 8.370 nan 0.000 0.509 100 P HA 0.026 nan 4.420 nan 0.000 0.230 100 P C 1.242 178.594 177.300 0.087 0.000 1.168 100 P CA 0.228 63.368 63.100 0.068 0.000 0.793 100 P CB 0.816 32.546 31.700 0.049 0.000 0.851 101 L N -0.106 121.161 121.223 0.074 0.000 2.145 101 L HA 0.147 4.677 4.340 0.316 0.000 0.201 101 L C 1.565 178.511 176.870 0.127 0.000 1.075 101 L CA 0.274 55.157 54.840 0.071 0.000 0.773 101 L CB -0.275 41.767 42.059 -0.029 0.000 0.936 101 L HN -0.153 nan 8.230 nan 0.000 0.451 102 I N -2.321 118.322 120.570 0.121 0.000 2.993 102 I HA 0.118 4.477 4.170 0.316 0.000 0.286 102 I C 0.213 176.440 176.117 0.184 0.000 1.215 102 I CA 0.157 61.563 61.300 0.177 0.000 1.393 102 I CB 0.734 38.835 38.000 0.169 0.000 1.371 102 I HN -0.046 nan 8.210 nan 0.000 0.602 103 S N 2.871 118.679 115.700 0.181 0.000 2.579 103 S HA 0.567 5.226 4.470 0.316 0.000 0.272 103 S C -0.065 174.580 174.600 0.074 0.000 1.141 103 S CA -0.897 57.383 58.200 0.133 0.000 0.843 103 S CB 1.627 64.913 63.200 0.143 0.000 1.122 103 S HN 0.705 nan 8.310 nan 0.000 0.468 104 L N 2.280 123.531 121.223 0.046 0.000 2.728 104 L HA 0.372 4.902 4.340 0.316 0.000 0.238 104 L C 0.204 177.071 176.870 -0.004 0.000 1.143 104 L CA -0.055 54.783 54.840 -0.002 0.000 0.937 104 L CB 0.260 42.326 42.059 0.012 0.000 1.225 104 L HN 0.666 nan 8.230 nan 0.000 0.507 105 S N -1.664 114.043 115.700 0.012 0.000 2.565 105 S HA 0.807 5.467 4.470 0.316 0.000 0.269 105 S C -0.102 174.498 174.600 -0.000 0.000 1.153 105 S CA -0.189 58.012 58.200 0.002 0.000 0.835 105 S CB 2.227 65.427 63.200 0.000 0.000 1.122 105 S HN 0.317 nan 8.310 nan 0.000 0.462 106 G N 1.524 110.316 108.800 -0.013 0.000 2.642 106 G HA2 -0.232 3.918 3.960 0.316 0.000 0.231 106 G HA3 -0.232 3.918 3.960 0.316 0.000 0.231 106 G C 0.403 175.287 174.900 -0.028 0.000 1.338 106 G CA 0.515 45.593 45.100 -0.037 0.000 0.883 106 G HN 1.124 nan 8.290 nan 0.000 0.570 107 E N -1.364 118.772 120.200 -0.106 0.000 2.118 107 E HA -0.137 4.403 4.350 0.316 0.000 0.195 107 E C 1.523 178.219 176.600 0.160 0.000 0.992 107 E CA 1.836 58.185 56.400 -0.085 0.000 0.804 107 E CB -0.151 29.352 29.700 -0.328 0.000 0.741 107 E HN 0.495 nan 8.360 nan 0.000 0.458 108 Y N 0.261 120.643 120.300 0.138 0.000 2.532 108 Y HA 0.275 5.016 4.550 0.318 0.000 0.283 108 Y C 0.562 176.622 175.900 0.266 0.000 1.181 108 Y CA -0.545 57.700 58.100 0.242 0.000 1.256 108 Y CB -0.442 38.089 38.460 0.117 0.000 1.112 108 Y HN -0.139 nan 8.280 nan 0.000 0.521 109 S N 1.512 117.356 115.700 0.239 0.000 2.549 109 S HA 0.111 4.771 4.470 0.316 0.000 0.286 109 S C 1.266 175.823 174.600 -0.072 0.000 1.314 109 S CA -0.325 57.916 58.200 0.070 0.000 1.062 109 S CB 0.147 63.347 63.200 0.000 0.000 0.865 109 S HN 0.493 nan 8.310 nan 0.000 0.498 110 I N 2.988 123.479 120.570 -0.131 0.000 3.956 110 I HA 0.385 4.745 4.170 0.316 0.000 0.333 110 I C -0.206 175.727 176.117 -0.307 0.000 1.302 110 I CA -0.544 60.585 61.300 -0.284 0.000 1.122 110 I CB 0.048 37.919 38.000 -0.215 0.000 1.013 110 I HN 0.370 nan 8.210 nan 0.000 0.405 111 I N 3.811 124.240 120.570 -0.235 0.000 2.668 111 I HA 0.130 4.490 4.170 0.316 0.000 0.285 111 I C 1.505 177.519 176.117 -0.172 0.000 1.168 111 I CA 1.334 62.514 61.300 -0.201 0.000 1.424 111 I CB -0.237 37.685 38.000 -0.130 0.000 1.377 111 I HN 0.615 nan 8.210 nan 0.000 0.560 112 G N 6.142 114.850 108.800 -0.152 0.000 2.176 112 G HA2 -0.236 3.913 3.960 0.316 0.000 0.253 112 G HA3 -0.236 3.913 3.960 0.316 0.000 0.253 112 G C 0.594 175.424 174.900 -0.118 0.000 0.979 112 G CA -0.211 44.824 45.100 -0.108 0.000 0.641 112 G HN 0.589 nan 8.290 nan 0.000 0.530 113 R N -0.511 119.878 120.500 -0.186 0.000 2.730 113 R HA 0.713 5.243 4.340 0.316 0.000 0.228 113 R C -0.532 175.697 176.300 -0.117 0.000 1.312 113 R CA -0.238 55.749 56.100 -0.187 0.000 1.093 113 R CB 0.503 30.591 30.300 -0.354 0.000 1.583 113 R HN 0.117 nan 8.270 nan 0.000 0.535 114 T N 1.374 115.887 114.554 -0.069 0.000 2.812 114 T HA 0.297 4.837 4.350 0.316 0.000 0.282 114 T C -0.701 173.993 174.700 -0.009 0.000 0.990 114 T CA -0.585 61.501 62.100 -0.023 0.000 0.960 114 T CB 1.277 70.154 68.868 0.014 0.000 0.948 114 T HN 0.190 nan 8.240 nan 0.000 0.438 115 M N 4.341 123.926 119.600 -0.024 0.000 2.180 115 M HA 0.499 5.169 4.480 0.316 0.000 0.358 115 M C -1.130 175.123 176.300 -0.077 0.000 1.233 115 M CA -0.494 54.773 55.300 -0.056 0.000 1.114 115 M CB 0.459 33.073 32.600 0.023 0.000 1.594 115 M HN 0.350 nan 8.290 nan 0.000 0.467 116 V N 5.393 125.235 119.914 -0.120 0.000 2.588 116 V HA 0.593 4.903 4.120 0.316 0.000 0.304 116 V C -1.086 174.945 176.094 -0.105 0.000 1.042 116 V CA -0.956 61.239 62.300 -0.175 0.000 0.877 116 V CB 2.016 33.610 31.823 -0.382 0.000 0.996 116 V HN 0.625 nan 8.190 nan 0.000 0.425 117 V N 4.973 124.852 119.914 -0.059 0.000 2.483 117 V HA 0.579 4.889 4.120 0.316 0.000 0.295 117 V C -0.437 175.606 176.094 -0.084 0.000 1.035 117 V CA -0.222 62.118 62.300 0.067 0.000 0.896 117 V CB 1.416 33.307 31.823 0.113 0.000 0.986 117 V HN 0.888 nan 8.190 nan 0.000 0.447 118 H N 3.598 122.738 119.070 0.117 0.000 2.525 118 H HA 0.309 5.045 4.556 0.299 0.000 0.340 118 H C 0.689 176.156 175.328 0.231 0.000 1.168 118 H CA -0.056 56.075 56.048 0.138 0.000 1.247 118 H CB 2.070 31.913 29.762 0.136 0.000 1.568 118 H HN 0.844 nan 8.280 nan 0.000 0.536 119 E N 1.536 121.933 120.200 0.328 0.000 2.070 119 E HA -0.150 4.389 4.350 0.316 0.000 0.197 119 E C -0.321 176.409 176.600 0.218 0.000 1.004 119 E CA 1.410 57.968 56.400 0.263 0.000 0.805 119 E CB 0.363 30.168 29.700 0.174 0.000 0.744 119 E HN 0.405 nan 8.360 nan 0.000 0.451 120 K N -0.200 120.285 120.400 0.141 0.000 2.352 120 K HA 0.392 4.901 4.320 0.316 0.000 0.240 120 K C -2.659 173.928 176.600 -0.023 0.000 1.017 120 K CA -2.323 53.965 56.287 0.001 0.000 0.851 120 K CB 1.871 34.385 32.500 0.023 0.000 1.261 120 K HN -0.139 nan 8.250 nan 0.000 0.451 121 P HA -0.050 nan 4.420 nan 0.000 0.269 121 P C -1.133 176.193 177.300 0.044 0.000 1.209 121 P CA -0.051 63.036 63.100 -0.021 0.000 0.776 121 P CB 0.416 32.095 31.700 -0.034 0.000 0.876 122 D N 1.859 122.318 120.400 0.099 0.000 2.325 122 D HA -0.003 4.826 4.640 0.316 0.000 0.251 122 D C 0.459 176.843 176.300 0.141 0.000 1.196 122 D CA -0.186 53.919 54.000 0.176 0.000 0.866 122 D CB 0.354 41.351 40.800 0.327 0.000 1.101 122 D HN 0.306 nan 8.370 nan 0.000 0.476 123 D N 4.051 124.520 120.400 0.115 0.000 2.363 123 D HA -0.100 4.729 4.640 0.316 0.000 0.226 123 D C 1.190 177.553 176.300 0.105 0.000 1.020 123 D CA -0.039 54.012 54.000 0.085 0.000 0.892 123 D CB -0.508 40.322 40.800 0.051 0.000 0.900 123 D HN 0.578 nan 8.370 nan 0.000 0.531 124 L N -1.532 119.797 121.223 0.177 0.000 4.040 124 L HA -0.236 4.294 4.340 0.316 0.000 0.410 124 L C 1.371 178.278 176.870 0.062 0.000 1.187 124 L CA 0.185 55.088 54.840 0.104 0.000 0.956 124 L CB -2.112 39.970 42.059 0.038 0.000 2.022 124 L HN 0.436 nan 8.230 nan 0.000 0.897 125 G N -0.297 108.612 108.800 0.182 0.000 2.179 125 G HA2 -0.335 3.815 3.960 0.316 0.000 0.260 125 G HA3 -0.335 3.815 3.960 0.316 0.000 0.260 125 G C 0.605 175.532 174.900 0.046 0.000 0.977 125 G CA 0.528 45.699 45.100 0.118 0.000 0.641 125 G HN 0.506 nan 8.290 nan 0.000 0.533 126 R N 0.299 120.823 120.500 0.040 0.000 2.609 126 R HA 0.367 4.896 4.340 0.316 0.000 0.326 126 R C 2.101 178.412 176.300 0.018 0.000 1.090 126 R CA 0.424 56.535 56.100 0.019 0.000 1.072 126 R CB 0.286 30.593 30.300 0.013 0.000 1.330 126 R HN 0.270 nan 8.270 nan 0.000 0.572 127 G N -0.430 108.383 108.800 0.022 0.000 2.777 127 G HA2 0.088 4.238 3.960 0.316 0.000 0.211 127 G HA3 0.088 4.238 3.960 0.316 0.000 0.211 127 G C 0.998 175.903 174.900 0.007 0.000 1.149 127 G CA 0.436 45.544 45.100 0.014 0.000 0.785 127 G HN 0.423 nan 8.290 nan 0.000 0.536 128 G N 0.037 108.841 108.800 0.006 0.000 2.143 128 G HA2 -0.235 3.915 3.960 0.316 0.000 0.248 128 G HA3 -0.235 3.915 3.960 0.316 0.000 0.248 128 G C 0.030 174.930 174.900 0.000 0.000 0.991 128 G CA 0.556 45.658 45.100 0.002 0.000 0.689 128 G HN 1.151 nan 8.290 nan 0.000 0.522 129 N N -1.808 116.891 118.700 -0.000 0.000 2.647 129 N HA 0.491 5.420 4.740 0.316 0.000 0.266 129 N C 0.510 176.017 175.510 -0.005 0.000 1.373 129 N CA -0.323 52.725 53.050 -0.003 0.000 0.807 129 N CB 0.593 39.077 38.487 -0.004 0.000 1.513 129 N HN 0.020 nan 8.380 nan 0.000 0.505 130 E N -0.445 119.750 120.200 -0.007 0.000 2.077 130 E HA -0.260 4.279 4.350 0.316 0.000 0.193 130 E C 0.830 177.420 176.600 -0.017 0.000 0.989 130 E CA 1.277 57.672 56.400 -0.009 0.000 0.800 130 E CB 0.092 29.787 29.700 -0.009 0.000 0.746 130 E HN 0.663 nan 8.360 nan 0.000 0.452 131 E N 0.373 120.559 120.200 -0.023 0.000 2.085 131 E HA -0.177 4.363 4.350 0.316 0.000 0.194 131 E C 1.951 178.516 176.600 -0.060 0.000 0.994 131 E CA 1.398 57.773 56.400 -0.041 0.000 0.801 131 E CB -0.457 29.222 29.700 -0.035 0.000 0.743 131 E HN 0.124 nan 8.360 nan 0.000 0.453 132 S N -0.901 114.779 115.700 -0.033 0.000 2.374 132 S HA -0.206 4.454 4.470 0.316 0.000 0.227 132 S C 1.979 176.587 174.600 0.013 0.000 1.037 132 S CA 2.248 60.439 58.200 -0.015 0.000 1.024 132 S CB -0.836 62.371 63.200 0.012 0.000 0.861 132 S HN 0.619 nan 8.310 nan 0.000 0.456 133 T N -2.066 112.495 114.554 0.013 0.000 3.163 133 T HA 0.192 4.731 4.350 0.316 0.000 0.260 133 T C 1.359 176.086 174.700 0.045 0.000 1.156 133 T CA 0.694 62.814 62.100 0.032 0.000 1.072 133 T CB -0.086 68.786 68.868 0.007 0.000 0.937 133 T HN 0.439 nan 8.240 nan 0.000 0.528 134 K N 0.554 120.943 120.400 -0.019 0.000 2.325 134 K HA 0.152 4.662 4.320 0.316 0.000 0.203 134 K C 2.135 178.604 176.600 -0.217 0.000 1.128 134 K CA 0.985 57.251 56.287 -0.035 0.000 0.931 134 K CB 0.627 33.083 32.500 -0.072 0.000 1.125 134 K HN 0.435 nan 8.250 nan 0.000 0.487 135 T N -3.762 110.548 114.554 -0.406 0.000 3.016 135 T HA 0.232 4.772 4.350 0.316 0.000 0.271 135 T C 1.162 175.427 174.700 -0.725 0.000 0.968 135 T CA 0.314 62.074 62.100 -0.566 0.000 0.891 135 T CB 1.111 69.794 68.868 -0.308 0.000 1.149 135 T HN 0.262 nan 8.240 nan 0.000 0.524 136 G N 2.787 111.175 108.800 -0.686 0.000 2.160 136 G HA2 -0.319 3.830 3.960 0.316 0.000 0.251 136 G HA3 -0.319 3.830 3.960 0.316 0.000 0.251 136 G C 0.345 175.197 174.900 -0.080 0.000 1.008 136 G CA 0.060 45.019 45.100 -0.235 0.000 0.724 136 G HN 0.625 nan 8.290 nan 0.000 0.514 137 N N -2.158 116.479 118.700 -0.106 0.000 2.708 137 N HA -0.285 4.645 4.740 0.316 0.000 0.249 137 N C 1.457 176.948 175.510 -0.032 0.000 1.097 137 N CA 1.462 54.482 53.050 -0.051 0.000 0.710 137 N CB -1.253 37.222 38.487 -0.019 0.000 1.032 137 N HN 1.534 nan 8.380 nan 0.000 0.551 138 A N -0.205 122.574 122.820 -0.069 0.000 2.206 138 A HA 0.395 4.904 4.320 0.316 0.000 0.211 138 A C 1.646 179.244 177.584 0.022 0.000 1.158 138 A CA 1.617 53.623 52.037 -0.052 0.000 0.761 138 A CB -0.218 18.688 19.000 -0.157 0.000 0.801 138 A HN 1.046 nan 8.150 nan 0.000 0.473 139 G N -0.127 108.692 108.800 0.032 0.000 2.566 139 G HA2 -0.227 3.922 3.960 0.316 0.000 0.280 139 G HA3 -0.227 3.922 3.960 0.316 0.000 0.280 139 G C 0.560 175.622 174.900 0.269 0.000 1.225 139 G CA 0.770 45.940 45.100 0.118 0.000 0.966 139 G HN 1.800 nan 8.290 nan 0.000 0.560 140 S N -0.105 115.726 115.700 0.218 0.000 2.608 140 S HA 0.579 5.238 4.470 0.316 0.000 0.261 140 S C 0.414 175.120 174.600 0.176 0.000 1.314 140 S CA 0.283 58.590 58.200 0.178 0.000 0.992 140 S CB 1.079 64.338 63.200 0.098 0.000 0.935 140 S HN 0.809 nan 8.310 nan 0.000 0.564 141 R N 1.372 121.888 120.500 0.026 0.000 2.204 141 R HA 0.345 4.874 4.340 0.316 0.000 0.341 141 R C 0.589 176.830 176.300 -0.098 0.000 1.035 141 R CA -0.298 55.704 56.100 -0.163 0.000 0.887 141 R CB 0.385 30.566 30.300 -0.198 0.000 1.114 141 R HN 0.638 nan 8.270 nan 0.000 0.473 142 L N 1.394 122.565 121.223 -0.087 0.000 2.109 142 L HA 0.091 4.621 4.340 0.316 0.000 0.207 142 L C 0.879 177.712 176.870 -0.062 0.000 1.086 142 L CA 0.818 55.629 54.840 -0.048 0.000 0.760 142 L CB -0.076 41.961 42.059 -0.037 0.000 0.910 142 L HN 0.606 nan 8.230 nan 0.000 0.437 143 A N -1.267 121.502 122.820 -0.086 0.000 2.605 143 A HA 0.588 5.097 4.320 0.316 0.000 0.294 143 A C -1.165 176.372 177.584 -0.078 0.000 1.062 143 A CA -0.526 51.472 52.037 -0.066 0.000 0.682 143 A CB 1.108 20.081 19.000 -0.045 0.000 1.278 143 A HN 0.239 nan 8.150 nan 0.000 0.410 144 c N -0.803 117.762 118.600 -0.059 0.000 3.321 144 c HA 1.058 5.817 4.570 0.316 0.000 0.329 144 c C 0.057 174.130 174.090 -0.028 0.000 1.394 144 c CA -0.044 56.249 56.329 -0.059 0.000 1.291 144 c CB 1.215 43.665 42.510 -0.100 0.000 1.606 144 c HN 2.559 nan 8.230 nan 0.000 0.463 145 G N -0.037 108.752 108.800 -0.018 0.000 2.703 145 G HA2 0.612 4.762 3.960 0.316 0.000 0.294 145 G HA3 0.612 4.762 3.960 0.316 0.000 0.294 145 G C -1.574 173.320 174.900 -0.010 0.000 1.451 145 G CA -0.474 44.623 45.100 -0.006 0.000 0.869 145 G HN 1.314 nan 8.290 nan 0.000 0.516 146 V N 1.550 121.456 119.914 -0.014 0.000 2.614 146 V HA 0.255 4.565 4.120 0.316 0.000 0.291 146 V C 0.676 176.743 176.094 -0.045 0.000 1.049 146 V CA -0.250 62.031 62.300 -0.030 0.000 1.038 146 V CB 1.153 32.961 31.823 -0.025 0.000 0.980 146 V HN 0.536 nan 8.190 nan 0.000 0.481 147 I N 4.357 124.867 120.570 -0.100 0.000 2.452 147 I HA 0.424 4.784 4.170 0.316 0.000 0.287 147 I C 0.959 176.989 176.117 -0.146 0.000 1.079 147 I CA 0.597 61.791 61.300 -0.176 0.000 1.387 147 I CB 0.552 38.317 38.000 -0.391 0.000 1.404 147 I HN 0.742 nan 8.210 nan 0.000 0.522 148 G N 6.423 115.167 108.800 -0.093 0.000 2.453 148 G HA2 0.669 4.818 3.960 0.316 0.000 0.323 148 G HA3 0.669 4.818 3.960 0.316 0.000 0.323 148 G C -0.543 174.337 174.900 -0.034 0.000 1.198 148 G CA -0.817 44.252 45.100 -0.052 0.000 0.959 148 G HN 0.476 nan 8.290 nan 0.000 0.482 149 I N 1.344 121.899 120.570 -0.024 0.000 2.598 149 I HA 0.309 4.669 4.170 0.316 0.000 0.284 149 I C 0.951 177.083 176.117 0.027 0.000 1.140 149 I CA 0.241 61.540 61.300 -0.002 0.000 1.420 149 I CB 1.031 39.029 38.000 -0.005 0.000 1.387 149 I HN 0.491 nan 8.210 nan 0.000 0.553 150 A N 7.131 129.983 122.820 0.052 0.000 2.337 150 A HA 0.500 5.010 4.320 0.316 0.000 0.331 150 A C -0.044 177.575 177.584 0.058 0.000 1.137 150 A CA -0.773 51.308 52.037 0.073 0.000 0.807 150 A CB 1.068 20.144 19.000 0.126 0.000 1.250 150 A HN 0.737 nan 8.150 nan 0.000 0.468 151 K N 0.000 120.431 120.400 0.052 0.000 2.780 151 K HA 0.000 4.510 4.320 0.316 0.000 0.191 151 K CA 0.000 56.310 56.287 0.039 0.000 0.838 151 K CB 0.000 32.519 32.500 0.032 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543