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 1sxz_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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N -1.538 113.036 114.554 0.034 0.000 2.975 2 T HA 0.380 4.729 4.350 -0.001 0.000 0.257 2 T C 0.456 175.200 174.700 0.073 0.000 1.003 2 T CA 0.323 62.453 62.100 0.050 0.000 0.932 2 T CB 0.035 68.931 68.868 0.046 0.000 1.087 2 T HN 0.534 nan 8.240 nan 0.000 0.512 3 K N 0.827 121.272 120.400 0.074 0.000 2.375 3 K HA 0.842 5.161 4.320 -0.001 0.000 0.249 3 K C -1.346 175.316 176.600 0.104 0.000 0.942 3 K CA -0.819 55.535 56.287 0.113 0.000 0.806 3 K CB 2.625 35.192 32.500 0.112 0.000 1.227 3 K HN 0.264 nan 8.250 nan 0.000 0.430 4 A N 0.940 123.860 122.820 0.167 0.000 2.606 4 A HA 0.757 5.077 4.320 -0.001 0.000 0.293 4 A C -1.747 175.988 177.584 0.252 0.000 1.082 4 A CA -0.702 51.409 52.037 0.123 0.000 0.685 4 A CB 2.045 21.011 19.000 -0.057 0.000 1.284 4 A HN 0.391 nan 8.150 nan 0.000 0.408 5 V N -0.353 119.649 119.914 0.146 0.000 3.012 5 V HA 0.689 4.808 4.120 -0.001 0.000 0.307 5 V C -1.402 174.738 176.094 0.077 0.000 1.166 5 V CA -0.340 61.987 62.300 0.045 0.000 0.974 5 V CB 1.704 33.457 31.823 -0.117 0.000 1.040 5 V HN 1.678 nan 8.190 nan 0.000 0.428 6 C N 5.482 124.830 119.300 0.080 0.000 2.535 6 C HA 0.806 5.266 4.460 -0.001 0.000 0.319 6 C C -0.803 174.197 174.990 0.017 0.000 1.171 6 C CA -0.296 58.775 59.018 0.088 0.000 1.394 6 C CB 1.109 28.988 27.740 0.232 0.000 1.990 6 C HN 0.809 nan 8.230 nan 0.000 0.466 7 V N 7.399 127.317 119.914 0.008 0.000 2.334 7 V HA 0.394 4.513 4.120 -0.001 0.000 0.281 7 V C -0.123 175.976 176.094 0.009 0.000 1.016 7 V CA -0.224 62.076 62.300 0.001 0.000 0.832 7 V CB 1.259 33.080 31.823 -0.003 0.000 0.999 7 V HN 0.733 nan 8.190 nan 0.000 0.439 8 L N 6.163 127.395 121.223 0.015 0.000 2.276 8 L HA 0.594 4.933 4.340 -0.001 0.000 0.286 8 L C 0.175 177.042 176.870 -0.005 0.000 1.061 8 L CA -0.042 54.804 54.840 0.010 0.000 0.807 8 L CB 0.580 42.656 42.059 0.028 0.000 1.177 8 L HN 0.501 nan 8.230 nan 0.000 0.429 9 K N 1.847 122.238 120.400 -0.014 0.000 2.527 9 K HA 0.776 5.095 4.320 -0.001 0.000 0.260 9 K C -0.435 176.150 176.600 -0.026 0.000 0.937 9 K CA -0.728 55.549 56.287 -0.018 0.000 0.826 9 K CB 2.791 35.283 32.500 -0.013 0.000 1.359 9 K HN 0.739 nan 8.250 nan 0.000 0.434 10 G N 0.030 108.813 108.800 -0.027 0.000 3.021 10 G HA2 0.167 4.126 3.960 -0.001 0.000 0.290 10 G HA3 0.167 4.126 3.960 -0.001 0.000 0.290 10 G C -0.513 174.374 174.900 -0.023 0.000 1.291 10 G CA -0.364 44.717 45.100 -0.031 0.000 0.834 10 G HN 0.482 nan 8.290 nan 0.000 0.564 11 D N -0.333 120.055 120.400 -0.021 0.000 2.347 11 D HA 0.149 4.789 4.640 -0.001 0.000 0.215 11 D C 1.423 177.716 176.300 -0.012 0.000 0.976 11 D CA 0.969 54.961 54.000 -0.014 0.000 0.884 11 D CB 0.527 41.321 40.800 -0.011 0.000 0.915 11 D HN 0.400 nan 8.370 nan 0.000 0.526 12 G N 0.701 109.491 108.800 -0.016 0.000 3.008 12 G HA2 0.311 4.271 3.960 -0.001 0.000 0.181 12 G HA3 0.311 4.271 3.960 -0.001 0.000 0.181 12 G C -1.685 173.205 174.900 -0.018 0.000 1.309 12 G CA -0.492 44.600 45.100 -0.015 0.000 1.009 12 G HN -0.098 nan 8.290 nan 0.000 0.584 13 P HA 0.148 nan 4.420 nan 0.000 0.240 13 P C 0.334 177.615 177.300 -0.030 0.000 1.190 13 P CA -0.011 63.076 63.100 -0.021 0.000 0.781 13 P CB 0.237 31.926 31.700 -0.017 0.000 0.931 14 V N 1.545 121.434 119.914 -0.041 0.000 2.655 14 V HA 0.233 4.353 4.120 -0.001 0.000 0.300 14 V C 0.483 176.552 176.094 -0.041 0.000 1.044 14 V CA 0.218 62.484 62.300 -0.057 0.000 1.095 14 V CB 0.372 32.147 31.823 -0.080 0.000 0.952 14 V HN 0.374 nan 8.190 nan 0.000 0.485 15 Q N 2.247 122.025 119.800 -0.038 0.000 2.527 15 Q HA 0.816 5.156 4.340 -0.001 0.000 0.280 15 Q C -0.613 175.375 176.000 -0.019 0.000 0.977 15 Q CA -0.461 55.328 55.803 -0.023 0.000 0.837 15 Q CB 1.615 30.344 28.738 -0.016 0.000 1.454 15 Q HN 1.978 nan 8.270 nan 0.000 0.387 16 G N -0.056 108.740 108.800 -0.006 0.000 2.387 16 G HA2 0.567 4.527 3.960 -0.001 0.000 0.294 16 G HA3 0.567 4.527 3.960 -0.001 0.000 0.294 16 G C -1.285 173.622 174.900 0.010 0.000 1.509 16 G CA -0.037 45.063 45.100 -0.001 0.000 0.806 16 G HN 0.938 nan 8.290 nan 0.000 0.546 17 T N 1.488 116.050 114.554 0.013 0.000 2.840 17 T HA 0.564 4.913 4.350 -0.001 0.000 0.287 17 T C -0.301 174.387 174.700 -0.020 0.000 0.991 17 T CA -0.399 61.698 62.100 -0.005 0.000 0.964 17 T CB 0.968 69.860 68.868 0.041 0.000 0.954 17 T HN 0.401 nan 8.240 nan 0.000 0.438 18 I N 3.636 124.156 120.570 -0.084 0.000 2.441 18 I HA 0.372 4.542 4.170 -0.001 0.000 0.295 18 I C 0.213 176.119 176.117 -0.352 0.000 0.994 18 I CA -0.770 60.441 61.300 -0.150 0.000 1.144 18 I CB 1.422 39.364 38.000 -0.095 0.000 1.314 18 I HN 0.600 nan 8.210 nan 0.000 0.445 19 H N 5.833 124.780 119.070 -0.205 0.000 2.469 19 H HA 0.502 5.057 4.556 -0.001 0.000 0.342 19 H C -1.170 174.016 175.328 -0.237 0.000 1.115 19 H CA -0.307 55.690 56.048 -0.085 0.000 1.204 19 H CB 1.946 31.696 29.762 -0.021 0.000 1.492 19 H HN 0.252 nan 8.280 nan 0.000 0.499 20 F N 0.765 120.791 119.950 0.126 0.000 2.546 20 F HA 0.349 4.875 4.527 -0.001 0.000 0.320 20 F C 0.346 176.202 175.800 0.094 0.000 1.076 20 F CA -0.847 57.210 58.000 0.096 0.000 0.928 20 F CB 2.084 41.120 39.000 0.060 0.000 1.189 20 F HN 0.476 nan 8.300 nan 0.000 0.465 21 E N 1.124 121.478 120.200 0.257 0.000 2.291 21 E HA 0.691 5.040 4.350 -0.001 0.000 0.276 21 E C -1.649 175.033 176.600 0.136 0.000 0.896 21 E CA -0.842 55.657 56.400 0.165 0.000 0.774 21 E CB 1.718 31.487 29.700 0.116 0.000 1.227 21 E HN 0.794 nan 8.360 nan 0.000 0.413 22 A N 3.162 126.048 122.820 0.110 0.000 2.347 22 A HA 0.395 4.714 4.320 -0.001 0.000 0.287 22 A C -0.590 177.036 177.584 0.070 0.000 1.199 22 A CA -0.479 51.612 52.037 0.090 0.000 0.851 22 A CB 0.544 19.588 19.000 0.074 0.000 1.118 22 A HN 0.252 nan 8.150 nan 0.000 0.525 23 K N 2.268 122.707 120.400 0.066 0.000 2.507 23 K HA 0.590 4.909 4.320 -0.001 0.000 0.253 23 K C 0.948 177.575 176.600 0.046 0.000 0.969 23 K CA 0.113 56.430 56.287 0.051 0.000 0.908 23 K CB 0.661 33.188 32.500 0.046 0.000 1.127 23 K HN 2.336 nan 8.250 nan 0.000 0.437 24 G N 2.469 111.293 108.800 0.040 0.000 2.596 24 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.304 24 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.304 24 G C 0.379 175.305 174.900 0.043 0.000 1.189 24 G CA 0.676 45.798 45.100 0.037 0.000 0.986 24 G HN 0.658 nan 8.290 nan 0.000 0.548 25 D N 1.685 122.111 120.400 0.043 0.000 2.402 25 D HA 0.277 4.916 4.640 -0.001 0.000 0.216 25 D C 1.262 177.596 176.300 0.057 0.000 1.128 25 D CA 1.098 55.127 54.000 0.049 0.000 0.833 25 D CB 0.365 41.190 40.800 0.043 0.000 0.971 25 D HN 0.710 nan 8.370 nan 0.000 0.503 26 T N -2.519 112.070 114.554 0.057 0.000 2.927 26 T HA 0.609 4.958 4.350 -0.001 0.000 0.286 26 T C -0.179 174.571 174.700 0.084 0.000 1.040 26 T CA -0.674 61.465 62.100 0.065 0.000 1.010 26 T CB 2.507 71.407 68.868 0.054 0.000 1.177 26 T HN -0.272 nan 8.240 nan 0.000 0.546 27 V N 1.400 121.375 119.914 0.103 0.000 2.531 27 V HA 0.502 4.622 4.120 -0.001 0.000 0.301 27 V C -0.479 175.694 176.094 0.132 0.000 1.034 27 V CA -0.840 61.544 62.300 0.140 0.000 0.865 27 V CB 1.920 33.858 31.823 0.192 0.000 0.995 27 V HN 0.890 nan 8.190 nan 0.000 0.424 28 V N 5.858 125.844 119.914 0.119 0.000 2.364 28 V HA 0.377 4.496 4.120 -0.001 0.000 0.272 28 V C -0.048 176.081 176.094 0.059 0.000 1.036 28 V CA -0.494 61.854 62.300 0.080 0.000 0.880 28 V CB 1.569 33.427 31.823 0.058 0.000 0.991 28 V HN 0.609 nan 8.190 nan 0.000 0.460 29 V N 5.419 125.343 119.914 0.015 0.000 2.370 29 V HA 0.675 4.794 4.120 -0.001 0.000 0.279 29 V C 0.485 176.521 176.094 -0.097 0.000 1.029 29 V CA -0.130 62.093 62.300 -0.128 0.000 0.870 29 V CB 1.351 33.124 31.823 -0.083 0.000 0.984 29 V HN 1.052 nan 8.190 nan 0.000 0.451 30 T N 1.077 115.560 114.554 -0.118 0.000 2.716 30 T HA 0.990 5.340 4.350 -0.001 0.000 0.286 30 T C 0.028 174.710 174.700 -0.031 0.000 1.052 30 T CA -0.265 61.801 62.100 -0.056 0.000 1.024 30 T CB 1.956 70.811 68.868 -0.022 0.000 1.349 30 T HN 1.770 nan 8.240 nan 0.000 0.525 31 G N 0.127 108.923 108.800 -0.006 0.000 2.343 31 G HA2 0.430 4.389 3.960 -0.001 0.000 0.562 31 G HA3 0.430 4.389 3.960 -0.001 0.000 0.562 31 G C -0.586 174.299 174.900 -0.026 0.000 1.269 31 G CA -0.054 45.067 45.100 0.035 0.000 1.011 31 G HN 2.039 nan 8.290 nan 0.000 0.498 32 S N -1.326 114.363 115.700 -0.018 0.000 2.595 32 S HA 0.869 5.339 4.470 -0.001 0.000 0.281 32 S C -0.705 173.865 174.600 -0.051 0.000 1.117 32 S CA -0.758 57.413 58.200 -0.048 0.000 0.873 32 S CB 2.124 65.306 63.200 -0.030 0.000 1.108 32 S HN 1.199 nan 8.310 nan 0.000 0.477 33 I N 1.871 122.397 120.570 -0.074 0.000 2.608 33 I HA 0.598 4.768 4.170 -0.001 0.000 0.295 33 I C -0.032 176.045 176.117 -0.067 0.000 1.049 33 I CA -0.647 60.611 61.300 -0.070 0.000 1.063 33 I CB 2.603 40.541 38.000 -0.103 0.000 1.248 33 I HN 0.992 nan 8.210 nan 0.000 0.424 34 T N -0.168 114.352 114.554 -0.056 0.000 2.864 34 T HA 0.676 5.025 4.350 -0.001 0.000 0.289 34 T C 0.661 175.327 174.700 -0.057 0.000 1.082 34 T CA -0.103 61.967 62.100 -0.049 0.000 1.009 34 T CB 1.755 70.604 68.868 -0.031 0.000 1.234 34 T HN 1.150 nan 8.240 nan 0.000 0.526 35 G N 0.113 108.885 108.800 -0.046 0.000 2.148 35 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.254 35 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.254 35 G C -0.091 174.771 174.900 -0.062 0.000 0.981 35 G CA 0.337 45.410 45.100 -0.044 0.000 0.670 35 G HN 0.875 nan 8.290 nan 0.000 0.528 36 L N 1.373 122.545 121.223 -0.085 0.000 2.357 36 L HA 0.540 4.880 4.340 -0.001 0.000 0.273 36 L C 1.456 178.332 176.870 0.010 0.000 1.080 36 L CA -0.274 54.487 54.840 -0.133 0.000 0.803 36 L CB 1.269 43.184 42.059 -0.240 0.000 1.174 36 L HN 0.344 nan 8.230 nan 0.000 0.443 37 T N -1.114 113.500 114.554 0.100 0.000 2.870 37 T HA 0.094 4.444 4.350 -0.001 0.000 0.300 37 T C 0.095 174.932 174.700 0.227 0.000 0.989 37 T CA -0.721 61.473 62.100 0.157 0.000 1.139 37 T CB 0.847 69.820 68.868 0.174 0.000 0.920 37 T HN 0.661 nan 8.240 nan 0.000 0.537 38 E N 1.843 122.109 120.200 0.110 0.000 2.508 38 E HA 0.338 4.688 4.350 -0.001 0.000 0.266 38 E C 0.781 177.411 176.600 0.050 0.000 1.010 38 E CA 0.898 57.344 56.400 0.078 0.000 0.955 38 E CB -0.472 29.249 29.700 0.035 0.000 0.946 38 E HN 1.223 nan 8.360 nan 0.000 0.454 39 G N 3.179 111.989 108.800 0.016 0.000 2.373 39 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.634 39 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.634 39 G C -1.456 173.361 174.900 -0.138 0.000 1.267 39 G CA -0.389 44.664 45.100 -0.077 0.000 1.008 39 G HN 0.618 nan 8.290 nan 0.000 0.497 40 D N 1.066 121.332 120.400 -0.223 0.000 2.264 40 D HA 0.608 5.248 4.640 -0.001 0.000 0.250 40 D C 0.019 176.063 176.300 -0.427 0.000 1.113 40 D CA 0.336 54.216 54.000 -0.199 0.000 0.871 40 D CB 0.528 41.275 40.800 -0.090 0.000 1.167 40 D HN 0.416 nan 8.370 nan 0.000 0.447 41 H N 0.439 119.523 119.070 0.024 0.000 2.667 41 H HA 0.395 4.950 4.556 -0.001 0.000 0.353 41 H C 0.477 175.851 175.328 0.077 0.000 1.072 41 H CA -0.861 55.222 56.048 0.058 0.000 1.214 41 H CB 1.797 31.584 29.762 0.043 0.000 1.600 41 H HN 0.435 nan 8.280 nan 0.000 0.527 42 G N 1.946 110.867 108.800 0.202 0.000 2.305 42 G HA2 0.129 4.088 3.960 -0.001 0.000 0.243 42 G HA3 0.129 4.088 3.960 -0.001 0.000 0.243 42 G C -0.863 174.029 174.900 -0.012 0.000 1.288 42 G CA 0.119 45.250 45.100 0.052 0.000 0.901 42 G HN 0.383 nan 8.290 nan 0.000 0.516 43 F N 3.319 123.017 119.950 -0.421 0.000 2.610 43 F HA 0.478 5.004 4.527 -0.001 0.000 0.355 43 F C -0.196 175.443 175.800 -0.268 0.000 1.140 43 F CA -1.094 56.756 58.000 -0.249 0.000 1.037 43 F CB 0.892 39.857 39.000 -0.058 0.000 1.287 43 F HN 0.613 nan 8.300 nan 0.000 0.457 44 H N 2.485 121.533 119.070 -0.038 0.000 2.865 44 H HA 0.657 5.213 4.556 -0.000 0.000 0.372 44 H C -1.158 174.117 175.328 -0.087 0.000 1.173 44 H CA -1.506 54.455 56.048 -0.145 0.000 1.147 44 H CB 2.173 31.713 29.762 -0.369 0.000 1.805 44 H HN 0.159 nan 8.280 nan 0.000 0.553 45 V N 2.891 122.845 119.914 0.067 0.000 2.368 45 V HA 0.076 4.196 4.120 -0.001 0.000 0.266 45 V C 0.229 176.399 176.094 0.126 0.000 1.045 45 V CA -0.399 61.952 62.300 0.085 0.000 0.899 45 V CB -0.036 31.834 31.823 0.078 0.000 1.006 45 V HN 0.705 nan 8.190 nan 0.000 0.470 46 H N 3.042 122.142 119.070 0.050 0.000 2.505 46 H HA 0.169 4.725 4.556 -0.000 0.000 0.355 46 H C 0.788 176.071 175.328 -0.074 0.000 1.179 46 H CA -0.230 55.861 56.048 0.071 0.000 1.343 46 H CB 1.908 31.727 29.762 0.095 0.000 1.501 46 H HN 0.657 nan 8.280 nan 0.000 0.569 47 Q N 1.726 121.451 119.800 -0.125 0.000 2.050 47 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 47 Q C -0.369 175.280 176.000 -0.585 0.000 0.980 47 Q CA 1.409 56.944 55.803 -0.446 0.000 0.840 47 Q CB 0.250 28.523 28.738 -0.775 0.000 0.898 47 Q HN 0.316 nan 8.270 nan 0.000 0.424 48 F N -1.345 118.618 119.950 0.021 0.000 2.425 48 F HA 0.430 4.956 4.527 -0.001 0.000 0.331 48 F C 0.955 176.739 175.800 -0.026 0.000 1.085 48 F CA -0.902 57.088 58.000 -0.016 0.000 1.028 48 F CB 1.401 40.405 39.000 0.007 0.000 1.177 48 F HN -0.099 nan 8.300 nan 0.000 0.487 49 G N 0.744 109.634 108.800 0.151 0.000 3.782 49 G HA2 0.065 4.025 3.960 -0.001 0.000 0.288 49 G HA3 0.065 4.025 3.960 -0.001 0.000 0.288 49 G C -0.725 174.209 174.900 0.057 0.000 1.300 49 G CA -0.161 44.972 45.100 0.055 0.000 1.261 49 G HN 0.490 nan 8.290 nan 0.000 0.591 50 D N 0.489 120.943 120.400 0.090 0.000 2.412 50 D HA 0.115 4.754 4.640 -0.001 0.000 0.224 50 D C 0.313 176.630 176.300 0.028 0.000 1.093 50 D CA -0.560 53.464 54.000 0.040 0.000 0.850 50 D CB 1.060 41.871 40.800 0.018 0.000 1.046 50 D HN 0.128 nan 8.370 nan 0.000 0.507 51 N N 1.862 120.566 118.700 0.007 0.000 2.238 51 N HA -0.055 4.684 4.740 -0.001 0.000 0.222 51 N C 1.325 176.832 175.510 -0.006 0.000 1.133 51 N CA 0.258 53.308 53.050 -0.001 0.000 0.854 51 N CB 0.318 38.801 38.487 -0.006 0.000 1.041 51 N HN 0.341 nan 8.380 nan 0.000 0.510 52 T N -2.500 112.049 114.554 -0.009 0.000 2.962 52 T HA -0.086 4.264 4.350 -0.001 0.000 0.270 52 T C 0.808 175.501 174.700 -0.011 0.000 1.088 52 T CA 1.076 63.168 62.100 -0.013 0.000 1.127 52 T CB -0.101 68.755 68.868 -0.020 0.000 0.883 52 T HN 0.227 nan 8.240 nan 0.000 0.493 53 Q N 1.064 120.860 119.800 -0.007 0.000 2.318 53 Q HA 0.475 4.814 4.340 -0.001 0.000 0.371 53 Q C 0.955 176.952 176.000 -0.005 0.000 0.896 53 Q CA -0.241 55.559 55.803 -0.005 0.000 1.134 53 Q CB 0.879 29.616 28.738 -0.001 0.000 1.329 53 Q HN 0.643 nan 8.270 nan 0.000 0.413 54 G N 0.415 109.209 108.800 -0.009 0.000 2.547 54 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.271 54 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.271 54 G C 0.674 175.561 174.900 -0.022 0.000 1.209 54 G CA 0.029 45.120 45.100 -0.016 0.000 0.959 54 G HN 0.474 nan 8.290 nan 0.000 0.563 55 c N 0.471 119.048 118.600 -0.039 0.000 2.594 55 c HA 0.272 4.841 4.570 -0.001 0.000 0.265 55 c C 3.021 177.081 174.090 -0.051 0.000 1.351 55 c CA 1.417 57.705 56.329 -0.069 0.000 1.744 55 c CB -1.322 41.116 42.510 -0.120 0.000 1.890 55 c HN 0.830 nan 8.230 nan 0.000 0.551 56 T N 2.035 116.580 114.554 -0.014 0.000 2.684 56 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 56 T C 1.897 176.628 174.700 0.052 0.000 1.036 56 T CA 2.306 64.418 62.100 0.020 0.000 1.148 56 T CB -0.325 68.554 68.868 0.019 0.000 0.863 56 T HN 0.751 nan 8.240 nan 0.000 0.436 57 S N 1.141 116.868 115.700 0.044 0.000 2.607 57 S HA 0.338 4.807 4.470 -0.001 0.000 0.224 57 S C 2.005 176.694 174.600 0.148 0.000 0.969 57 S CA 0.394 58.636 58.200 0.070 0.000 0.927 57 S CB -0.234 62.980 63.200 0.023 0.000 0.772 57 S HN 0.474 nan 8.310 nan 0.000 0.533 58 A N 1.392 124.297 122.820 0.141 0.000 2.168 58 A HA 0.503 4.822 4.320 -0.001 0.000 0.215 58 A C 1.583 179.364 177.584 0.329 0.000 1.152 58 A CA 0.592 52.747 52.037 0.197 0.000 0.716 58 A CB -1.260 17.770 19.000 0.050 0.000 0.794 58 A HN 1.376 nan 8.150 nan 0.000 0.465 59 G N -0.745 108.269 108.800 0.356 0.000 2.645 59 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.239 59 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.239 59 G C -2.522 172.583 174.900 0.341 0.000 1.331 59 G CA -0.190 45.119 45.100 0.349 0.000 0.890 59 G HN 0.489 nan 8.290 nan 0.000 0.572 60 P HA 0.306 nan 4.420 nan 0.000 0.293 60 P C -0.143 177.006 177.300 -0.252 0.000 1.304 60 P CA -0.463 62.600 63.100 -0.061 0.000 0.767 60 P CB 0.405 32.012 31.700 -0.156 0.000 1.247 61 H N -1.213 117.528 119.070 -0.548 0.000 2.790 61 H HA 0.060 4.615 4.556 -0.001 0.000 0.358 61 H C 0.046 175.178 175.328 -0.326 0.000 1.103 61 H CA -0.656 55.051 56.048 -0.569 0.000 1.426 61 H CB -0.017 29.495 29.762 -0.416 0.000 1.424 61 H HN 0.283 nan 8.280 nan 0.000 0.599 62 F N 3.216 123.048 119.950 -0.197 0.000 2.538 62 F HA -0.005 4.522 4.527 0.000 0.000 0.382 62 F C 0.085 175.798 175.800 -0.145 0.000 1.069 62 F CA -0.558 57.338 58.000 -0.173 0.000 1.138 62 F CB -0.287 38.649 39.000 -0.107 0.000 1.068 62 F HN 0.470 nan 8.300 nan 0.000 0.556 63 N N 8.339 126.843 118.700 -0.327 0.000 2.726 63 N HA 0.326 5.066 4.740 -0.001 0.000 0.253 63 N C -2.063 173.269 175.510 -0.297 0.000 1.530 63 N CA -1.731 51.109 53.050 -0.349 0.000 0.772 63 N CB 0.724 38.998 38.487 -0.356 0.000 1.220 63 N HN 0.224 nan 8.380 nan 0.000 0.508 64 P HA -0.095 nan 4.420 nan 0.000 0.218 64 P C 0.915 178.176 177.300 -0.065 0.000 1.149 64 P CA 0.947 63.936 63.100 -0.185 0.000 0.817 64 P CB 0.495 32.112 31.700 -0.138 0.000 0.785 65 L N -0.952 120.217 121.223 -0.089 0.000 2.591 65 L HA 0.130 4.469 4.340 -0.001 0.000 0.228 65 L C 0.512 177.365 176.870 -0.029 0.000 1.133 65 L CA 0.040 54.858 54.840 -0.038 0.000 0.880 65 L CB -0.813 41.208 42.059 -0.065 0.000 1.033 65 L HN -0.117 nan 8.230 nan 0.000 0.450 66 S N 0.132 115.813 115.700 -0.032 0.000 3.614 66 S HA -0.169 4.301 4.470 -0.001 0.000 0.360 66 S C 0.461 175.073 174.600 0.020 0.000 1.023 66 S CA 0.917 59.113 58.200 -0.007 0.000 1.114 66 S CB -1.305 61.892 63.200 -0.005 0.000 0.907 66 S HN 0.490 nan 8.310 nan 0.000 0.470 67 K N 0.696 121.123 120.400 0.045 0.000 2.209 67 K HA 0.434 4.754 4.320 -0.001 0.000 0.238 67 K C 0.513 177.155 176.600 0.070 0.000 1.028 67 K CA -0.714 55.590 56.287 0.029 0.000 0.935 67 K CB 0.680 33.162 32.500 -0.028 0.000 1.162 67 K HN 0.117 nan 8.250 nan 0.000 0.485 68 K N 0.915 121.273 120.400 -0.069 0.000 2.095 68 K HA 0.122 4.441 4.320 -0.001 0.000 0.252 68 K C -0.303 175.975 176.600 -0.536 0.000 0.977 68 K CA -0.641 55.561 56.287 -0.143 0.000 0.900 68 K CB 0.785 33.233 32.500 -0.086 0.000 1.060 68 K HN 0.491 nan 8.250 nan 0.000 0.449 69 H N -0.188 118.449 119.070 -0.721 0.000 3.004 69 H HA 0.174 4.729 4.556 -0.002 0.000 0.316 69 H C -0.006 175.098 175.328 -0.374 0.000 1.014 69 H CA 1.012 56.581 56.048 -0.799 0.000 1.454 69 H CB 0.378 29.943 29.762 -0.329 0.000 1.472 69 H HN 0.693 nan 8.280 nan 0.000 0.571 70 G N 2.209 110.507 108.800 -0.838 0.000 3.135 70 G HA2 0.557 4.517 3.960 -0.001 0.000 0.278 70 G HA3 0.557 4.517 3.960 -0.001 0.000 0.278 70 G C -0.415 174.164 174.900 -0.535 0.000 1.302 70 G CA -0.510 44.282 45.100 -0.513 0.000 0.880 70 G HN 0.888 nan 8.290 nan 0.000 0.574 71 G N -1.155 107.488 108.800 -0.261 0.000 2.552 71 G HA2 0.606 4.565 3.960 -0.001 0.000 0.324 71 G HA3 0.606 4.565 3.960 -0.001 0.000 0.324 71 G C -1.300 173.541 174.900 -0.098 0.000 1.217 71 G CA -1.050 43.967 45.100 -0.138 0.000 0.989 71 G HN 0.306 nan 8.290 nan 0.000 0.490 72 P HA -0.109 nan 4.420 nan 0.000 0.216 72 P C 1.020 178.302 177.300 -0.030 0.000 1.153 72 P CA 1.339 64.430 63.100 -0.017 0.000 0.858 72 P CB 0.222 31.939 31.700 0.028 0.000 0.789 73 K N -0.709 119.673 120.400 -0.029 0.000 2.459 73 K HA 0.057 4.376 4.320 -0.001 0.000 0.193 73 K C 0.707 177.281 176.600 -0.045 0.000 1.030 73 K CA 0.310 56.579 56.287 -0.029 0.000 1.026 73 K CB -0.498 31.990 32.500 -0.020 0.000 0.809 73 K HN 0.231 nan 8.250 nan 0.000 0.504 74 D N 0.663 121.024 120.400 -0.065 0.000 2.360 74 D HA 0.047 4.687 4.640 -0.001 0.000 0.242 74 D C 1.408 177.660 176.300 -0.080 0.000 1.184 74 D CA 0.407 54.361 54.000 -0.076 0.000 0.930 74 D CB 0.885 41.623 40.800 -0.104 0.000 1.161 74 D HN 0.278 nan 8.370 nan 0.000 0.447 75 E N 0.343 120.498 120.200 -0.075 0.000 2.251 75 E HA -0.041 4.308 4.350 -0.001 0.000 0.194 75 E C 0.767 177.313 176.600 -0.090 0.000 0.964 75 E CA 0.390 56.746 56.400 -0.074 0.000 0.868 75 E CB -0.066 29.600 29.700 -0.056 0.000 0.828 75 E HN 0.388 nan 8.360 nan 0.000 0.481 76 E N 0.941 121.083 120.200 -0.096 0.000 1.993 76 E HA 0.345 4.694 4.350 -0.001 0.000 0.271 76 E C -0.254 176.244 176.600 -0.171 0.000 1.008 76 E CA -0.347 55.986 56.400 -0.112 0.000 0.814 76 E CB -0.177 29.467 29.700 -0.094 0.000 1.098 76 E HN 0.499 nan 8.360 nan 0.000 0.407 77 R N 1.842 122.230 120.500 -0.188 0.000 2.716 77 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 77 R C -0.835 175.359 176.300 -0.176 0.000 1.028 77 R CA -0.934 55.005 56.100 -0.268 0.000 0.883 77 R CB 0.716 30.886 30.300 -0.216 0.000 1.250 77 R HN 0.338 nan 8.270 nan 0.000 0.465 78 H N -0.261 118.729 119.070 -0.132 0.000 2.607 78 H HA 0.103 4.658 4.556 -0.002 0.000 0.367 78 H C 1.072 176.291 175.328 -0.183 0.000 1.181 78 H CA -0.634 55.334 56.048 -0.133 0.000 1.402 78 H CB 1.743 31.486 29.762 -0.030 0.000 1.474 78 H HN 0.261 nan 8.280 nan 0.000 0.596 79 V N 2.316 122.130 119.914 -0.167 0.000 2.490 79 V HA -0.201 3.919 4.120 -0.001 0.000 0.250 79 V C 2.272 178.341 176.094 -0.041 0.000 1.061 79 V CA 2.325 64.480 62.300 -0.242 0.000 1.064 79 V CB -0.684 30.820 31.823 -0.531 0.000 0.670 79 V HN 1.063 nan 8.190 nan 0.000 0.461 80 G N -0.727 108.100 108.800 0.045 0.000 2.679 80 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.212 80 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.212 80 G C 0.314 175.261 174.900 0.077 0.000 1.137 80 G CA 0.008 45.176 45.100 0.113 0.000 0.787 80 G HN 0.468 nan 8.290 nan 0.000 0.534 81 D N 0.819 121.262 120.400 0.073 0.000 2.367 81 D HA 0.166 4.805 4.640 -0.001 0.000 0.255 81 D C 0.962 177.329 176.300 0.112 0.000 1.300 81 D CA 0.131 54.177 54.000 0.077 0.000 0.959 81 D CB 1.017 41.758 40.800 -0.098 0.000 1.064 81 D HN 0.140 nan 8.370 nan 0.000 0.509 82 L N 1.347 122.698 121.223 0.214 0.000 2.818 82 L HA 0.225 4.564 4.340 -0.001 0.000 0.243 82 L C 1.627 178.644 176.870 0.244 0.000 1.185 82 L CA -0.303 54.658 54.840 0.202 0.000 0.988 82 L CB -0.130 42.062 42.059 0.223 0.000 1.292 82 L HN 0.536 nan 8.230 nan 0.000 0.519 83 G N 1.295 110.240 108.800 0.243 0.000 2.565 83 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.295 83 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.295 83 G C 0.019 175.048 174.900 0.216 0.000 1.165 83 G CA -0.112 45.114 45.100 0.210 0.000 0.977 83 G HN 0.364 nan 8.290 nan 0.000 0.546 84 N N -0.043 118.742 118.700 0.141 0.000 2.262 84 N HA 0.606 5.346 4.740 -0.001 0.000 0.295 84 N C -0.232 175.290 175.510 0.021 0.000 1.161 84 N CA 0.235 53.344 53.050 0.099 0.000 0.767 84 N CB 2.602 41.125 38.487 0.059 0.000 1.499 84 N HN 1.149 nan 8.380 nan 0.000 0.476 85 V N -1.514 118.389 119.914 -0.019 0.000 2.919 85 V HA 0.751 4.870 4.120 -0.001 0.000 0.316 85 V C -0.073 176.017 176.094 -0.007 0.000 1.077 85 V CA -0.519 61.706 62.300 -0.124 0.000 0.977 85 V CB 1.658 33.281 31.823 -0.333 0.000 1.039 85 V HN 0.596 nan 8.190 nan 0.000 0.441 86 T N 2.498 117.038 114.554 -0.023 0.000 2.815 86 T HA 0.751 5.100 4.350 -0.001 0.000 0.289 86 T C 0.031 174.753 174.700 0.038 0.000 1.000 86 T CA 0.052 62.164 62.100 0.021 0.000 0.958 86 T CB 1.174 70.036 68.868 -0.009 0.000 0.944 86 T HN 1.309 nan 8.240 nan 0.000 0.442 87 A N 3.580 126.472 122.820 0.121 0.000 2.366 87 A HA 0.569 4.888 4.320 -0.001 0.000 0.272 87 A C 0.530 178.141 177.584 0.046 0.000 1.135 87 A CA -0.786 51.300 52.037 0.082 0.000 0.804 87 A CB 0.086 19.169 19.000 0.138 0.000 1.064 87 A HN 0.877 nan 8.150 nan 0.000 0.499 88 D N 1.853 122.264 120.400 0.018 0.000 2.398 88 D HA 0.163 4.802 4.640 -0.001 0.000 0.264 88 D C 1.315 177.624 176.300 0.015 0.000 1.263 88 D CA 0.200 54.206 54.000 0.010 0.000 1.037 88 D CB 0.096 40.896 40.800 -0.001 0.000 1.101 88 D HN 0.317 nan 8.370 nan 0.000 0.551 89 K N -0.775 119.631 120.400 0.009 0.000 2.103 89 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 89 K C 1.433 178.039 176.600 0.010 0.000 1.048 89 K CA 1.255 57.548 56.287 0.010 0.000 0.930 89 K CB -1.355 31.148 32.500 0.005 0.000 0.716 89 K HN 0.477 nan 8.250 nan 0.000 0.444 90 N N 0.609 119.312 118.700 0.005 0.000 2.512 90 N HA 0.067 4.807 4.740 -0.001 0.000 0.183 90 N C 1.423 176.932 175.510 -0.000 0.000 1.073 90 N CA 1.177 54.228 53.050 0.001 0.000 0.911 90 N CB 0.259 38.744 38.487 -0.003 0.000 0.964 90 N HN 0.710 nan 8.380 nan 0.000 0.447 91 G N -0.469 108.334 108.800 0.004 0.000 2.157 91 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.239 91 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.239 91 G C -0.224 174.665 174.900 -0.018 0.000 0.982 91 G CA 0.020 45.120 45.100 -0.000 0.000 0.650 91 G HN 0.180 nan 8.290 nan 0.000 0.527 92 V N 1.113 121.018 119.914 -0.016 0.000 2.383 92 V HA 0.740 4.860 4.120 -0.001 0.000 0.275 92 V C 0.641 176.716 176.094 -0.032 0.000 1.036 92 V CA -0.012 62.271 62.300 -0.028 0.000 0.889 92 V CB 1.419 33.228 31.823 -0.024 0.000 0.985 92 V HN 1.136 nan 8.190 nan 0.000 0.459 93 A N 6.906 129.693 122.820 -0.055 0.000 2.287 93 A HA 0.755 5.075 4.320 -0.001 0.000 0.317 93 A C -0.540 176.985 177.584 -0.098 0.000 1.220 93 A CA -0.518 51.475 52.037 -0.074 0.000 0.835 93 A CB 0.452 19.394 19.000 -0.097 0.000 1.180 93 A HN 0.641 nan 8.150 nan 0.000 0.500 94 I N 3.867 124.384 120.570 -0.088 0.000 2.315 94 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 94 I C -0.179 175.864 176.117 -0.124 0.000 1.006 94 I CA -0.227 61.020 61.300 -0.087 0.000 1.265 94 I CB 1.288 39.253 38.000 -0.059 0.000 1.387 94 I HN 0.296 nan 8.210 nan 0.000 0.475 95 V N 6.267 126.092 119.914 -0.148 0.000 2.432 95 V HA 0.334 4.453 4.120 -0.001 0.000 0.275 95 V C -0.063 175.967 176.094 -0.105 0.000 1.043 95 V CA -0.223 61.964 62.300 -0.188 0.000 0.925 95 V CB 1.546 33.207 31.823 -0.270 0.000 0.985 95 V HN 0.662 nan 8.190 nan 0.000 0.466 96 D N 4.798 125.149 120.400 -0.082 0.000 2.351 96 D HA 0.405 5.045 4.640 -0.001 0.000 0.235 96 D C -1.049 175.241 176.300 -0.016 0.000 1.331 96 D CA -0.142 53.834 54.000 -0.041 0.000 0.959 96 D CB 0.720 41.500 40.800 -0.033 0.000 1.432 96 D HN 0.409 nan 8.370 nan 0.000 0.544 97 I N 1.434 122.009 120.570 0.009 0.000 2.689 97 I HA 0.503 4.672 4.170 -0.001 0.000 0.299 97 I C -0.391 175.757 176.117 0.051 0.000 1.059 97 I CA -1.207 60.118 61.300 0.043 0.000 1.055 97 I CB 2.672 40.732 38.000 0.100 0.000 1.243 97 I HN -0.032 nan 8.210 nan 0.000 0.425 98 V N 3.420 123.365 119.914 0.052 0.000 2.376 98 V HA 0.351 4.470 4.120 -0.001 0.000 0.287 98 V C -1.086 175.044 176.094 0.061 0.000 1.015 98 V CA -0.404 61.928 62.300 0.054 0.000 0.834 98 V CB 1.621 33.468 31.823 0.039 0.000 1.001 98 V HN 0.698 nan 8.190 nan 0.000 0.428 99 D N 5.783 126.230 120.400 0.078 0.000 2.498 99 D HA 0.627 5.266 4.640 -0.001 0.000 0.247 99 D C -2.040 174.298 176.300 0.063 0.000 1.070 99 D CA -1.660 52.382 54.000 0.070 0.000 0.842 99 D CB 3.472 44.328 40.800 0.093 0.000 1.361 99 D HN 0.275 nan 8.370 nan 0.000 0.484 100 P HA 0.132 nan 4.420 nan 0.000 0.264 100 P C 0.953 178.265 177.300 0.020 0.000 1.259 100 P CA 0.014 63.134 63.100 0.033 0.000 0.841 100 P CB 0.778 32.489 31.700 0.018 0.000 1.232 101 L N -0.143 121.076 121.223 -0.008 0.000 2.286 101 L HA 0.219 4.559 4.340 -0.001 0.000 0.203 101 L C 1.364 178.218 176.870 -0.026 0.000 1.068 101 L CA 0.232 55.022 54.840 -0.084 0.000 0.811 101 L CB -0.074 41.894 42.059 -0.152 0.000 0.989 101 L HN -0.152 nan 8.230 nan 0.000 0.467 102 I N -2.296 118.305 120.570 0.052 0.000 2.836 102 I HA 0.183 4.352 4.170 -0.001 0.000 0.285 102 I C 0.127 176.338 176.117 0.156 0.000 1.174 102 I CA 0.154 61.534 61.300 0.135 0.000 1.405 102 I CB 1.065 39.158 38.000 0.155 0.000 1.385 102 I HN -0.092 nan 8.210 nan 0.000 0.594 103 S N 3.524 119.333 115.700 0.182 0.000 2.564 103 S HA 0.555 5.024 4.470 -0.001 0.000 0.274 103 S C 0.178 174.822 174.600 0.073 0.000 1.124 103 S CA -0.871 57.415 58.200 0.144 0.000 0.869 103 S CB 1.775 65.092 63.200 0.195 0.000 1.105 103 S HN 0.707 nan 8.310 nan 0.000 0.472 104 L N 2.252 123.503 121.223 0.047 0.000 2.607 104 L HA 0.308 4.647 4.340 -0.001 0.000 0.228 104 L C 0.271 177.140 176.870 -0.002 0.000 1.123 104 L CA 0.057 54.895 54.840 -0.002 0.000 0.890 104 L CB -0.082 41.984 42.059 0.011 0.000 1.103 104 L HN 0.677 nan 8.230 nan 0.000 0.468 105 S N -1.817 113.894 115.700 0.018 0.000 2.596 105 S HA 0.798 5.267 4.470 -0.001 0.000 0.270 105 S C -0.118 174.483 174.600 0.002 0.000 1.155 105 S CA -0.199 58.004 58.200 0.005 0.000 0.827 105 S CB 2.352 65.555 63.200 0.005 0.000 1.130 105 S HN 0.300 nan 8.310 nan 0.000 0.467 106 G N 0.859 109.646 108.800 -0.022 0.000 2.632 106 G HA2 0.169 4.128 3.960 -0.001 0.000 0.224 106 G HA3 0.169 4.128 3.960 -0.001 0.000 0.224 106 G C 0.623 175.476 174.900 -0.079 0.000 1.341 106 G CA 0.833 45.899 45.100 -0.056 0.000 0.880 106 G HN 1.783 nan 8.290 nan 0.000 0.566 107 E N -1.931 118.153 120.200 -0.194 0.000 2.077 107 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 107 E C 2.034 178.543 176.600 -0.152 0.000 0.989 107 E CA 2.220 58.464 56.400 -0.259 0.000 0.800 107 E CB -0.388 nan 29.700 nan 0.000 0.746 107 E HN 0.877 nan 8.360 nan 0.000 0.452 108 Y N 0.700 121.084 120.300 0.141 0.000 2.537 108 Y HA 0.411 4.960 4.550 -0.001 0.000 0.303 108 Y C 1.258 177.326 175.900 0.280 0.000 1.176 108 Y CA -0.710 57.543 58.100 0.255 0.000 1.273 108 Y CB -0.583 37.944 38.460 0.113 0.000 1.110 108 Y HN 0.116 nan 8.280 nan 0.000 0.518 109 S N 1.415 117.235 115.700 0.201 0.000 2.537 109 S HA 0.118 4.587 4.470 -0.001 0.000 0.286 109 S C 1.222 175.784 174.600 -0.063 0.000 1.299 109 S CA -0.392 57.843 58.200 0.060 0.000 1.067 109 S CB 0.065 63.255 63.200 -0.015 0.000 0.864 109 S HN 0.512 nan 8.310 nan 0.000 0.494 110 I N 3.338 123.838 120.570 -0.118 0.000 3.883 110 I HA 0.377 4.546 4.170 -0.001 0.000 0.326 110 I C -0.076 175.858 176.117 -0.305 0.000 1.283 110 I CA -0.556 60.573 61.300 -0.285 0.000 1.161 110 I CB 0.000 37.867 38.000 -0.222 0.000 1.012 110 I HN 0.375 nan 8.210 nan 0.000 0.421 111 I N 3.670 124.102 120.570 -0.231 0.000 2.683 111 I HA 0.100 4.269 4.170 -0.001 0.000 0.286 111 I C 1.550 177.563 176.117 -0.174 0.000 1.175 111 I CA 1.344 62.525 61.300 -0.198 0.000 1.429 111 I CB -0.164 37.758 38.000 -0.131 0.000 1.371 111 I HN 0.618 nan 8.210 nan 0.000 0.569 112 G N 6.069 114.780 108.800 -0.148 0.000 2.176 112 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 112 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 112 G C 0.559 175.391 174.900 -0.114 0.000 0.979 112 G CA -0.173 44.864 45.100 -0.106 0.000 0.641 112 G HN 0.589 nan 8.290 nan 0.000 0.530 113 R N -0.427 119.967 120.500 -0.176 0.000 2.797 113 R HA 0.676 5.016 4.340 -0.001 0.000 0.251 113 R C -0.440 175.792 176.300 -0.114 0.000 1.107 113 R CA -0.343 55.648 56.100 -0.181 0.000 1.084 113 R CB 0.857 30.947 30.300 -0.350 0.000 1.205 113 R HN 0.115 nan 8.270 nan 0.000 0.515 114 T N 1.598 116.118 114.554 -0.056 0.000 2.794 114 T HA 0.282 4.632 4.350 -0.001 0.000 0.280 114 T C -0.504 174.195 174.700 -0.003 0.000 0.987 114 T CA -0.526 61.564 62.100 -0.017 0.000 0.993 114 T CB 1.054 69.930 68.868 0.014 0.000 0.939 114 T HN 0.156 nan 8.240 nan 0.000 0.449 115 M N 4.419 124.009 119.600 -0.018 0.000 2.180 115 M HA 0.473 4.953 4.480 -0.001 0.000 0.358 115 M C -1.134 175.127 176.300 -0.064 0.000 1.233 115 M CA -0.822 54.449 55.300 -0.048 0.000 1.114 115 M CB 0.472 33.079 32.600 0.011 0.000 1.594 115 M HN 0.334 nan 8.290 nan 0.000 0.467 116 V N 5.263 125.123 119.914 -0.089 0.000 2.656 116 V HA 0.617 4.736 4.120 -0.001 0.000 0.307 116 V C -1.081 174.961 176.094 -0.086 0.000 1.051 116 V CA -0.987 61.217 62.300 -0.160 0.000 0.893 116 V CB 2.006 33.606 31.823 -0.371 0.000 0.999 116 V HN 0.611 nan 8.190 nan 0.000 0.426 117 V N 4.989 124.865 119.914 -0.063 0.000 2.417 117 V HA 0.548 4.667 4.120 -0.001 0.000 0.291 117 V C -0.271 175.783 176.094 -0.067 0.000 1.024 117 V CA -0.214 62.129 62.300 0.072 0.000 0.861 117 V CB 1.156 33.048 31.823 0.115 0.000 0.985 117 V HN 0.902 nan 8.190 nan 0.000 0.436 118 H N 3.701 122.827 119.070 0.093 0.000 2.508 118 H HA 0.282 4.837 4.556 -0.001 0.000 0.344 118 H C 0.684 176.142 175.328 0.217 0.000 1.192 118 H CA 0.066 56.192 56.048 0.130 0.000 1.290 118 H CB 1.982 31.836 29.762 0.155 0.000 1.571 118 H HN 0.820 nan 8.280 nan 0.000 0.555 119 E N 0.773 121.170 120.200 0.329 0.000 2.051 119 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 119 E C -0.133 176.660 176.600 0.321 0.000 0.991 119 E CA 1.059 57.631 56.400 0.286 0.000 0.799 119 E CB 0.335 30.145 29.700 0.183 0.000 0.748 119 E HN 0.311 nan 8.360 nan 0.000 0.449 120 K N 0.381 120.911 120.400 0.216 0.000 2.245 120 K HA 0.421 4.740 4.320 -0.001 0.000 0.234 120 K C -2.503 174.121 176.600 0.041 0.000 1.021 120 K CA -2.554 53.776 56.287 0.072 0.000 0.898 120 K CB 0.421 32.956 32.500 0.058 0.000 1.163 120 K HN -0.078 nan 8.250 nan 0.000 0.459 121 P HA 0.048 nan 4.420 nan 0.000 0.274 121 P C -0.650 176.682 177.300 0.053 0.000 1.231 121 P CA -0.164 62.927 63.100 -0.014 0.000 0.790 121 P CB 0.395 32.068 31.700 -0.044 0.000 0.951 122 D N 1.443 121.906 120.400 0.105 0.000 2.317 122 D HA 0.000 4.640 4.640 -0.001 0.000 0.252 122 D C 0.541 176.928 176.300 0.145 0.000 1.174 122 D CA -0.123 53.988 54.000 0.186 0.000 0.866 122 D CB 0.407 41.406 40.800 0.332 0.000 1.127 122 D HN 0.318 nan 8.370 nan 0.000 0.467 123 D N 3.973 124.446 120.400 0.121 0.000 2.363 123 D HA -0.105 4.535 4.640 -0.001 0.000 0.226 123 D C 1.216 177.579 176.300 0.105 0.000 1.020 123 D CA 0.047 54.099 54.000 0.086 0.000 0.892 123 D CB -0.492 40.339 40.800 0.052 0.000 0.900 123 D HN 0.573 nan 8.370 nan 0.000 0.531 124 L N -1.617 119.711 121.223 0.175 0.000 4.232 124 L HA -0.230 4.109 4.340 -0.001 0.000 0.415 124 L C 1.324 178.220 176.870 0.044 0.000 1.168 124 L CA 0.193 55.087 54.840 0.090 0.000 0.966 124 L CB -2.206 39.863 42.059 0.016 0.000 2.052 124 L HN 0.418 nan 8.230 nan 0.000 0.887 125 G N -1.166 107.741 108.800 0.177 0.000 2.148 125 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 125 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 125 G C 0.345 175.264 174.900 0.031 0.000 0.981 125 G CA 0.484 45.646 45.100 0.103 0.000 0.670 125 G HN 0.284 nan 8.290 nan 0.000 0.528 126 R N -0.498 120.020 120.500 0.031 0.000 2.767 126 R HA 0.528 4.868 4.340 -0.001 0.000 0.377 126 R C 1.828 178.137 176.300 0.016 0.000 1.151 126 R CA 0.673 56.780 56.100 0.012 0.000 1.046 126 R CB 0.470 30.774 30.300 0.006 0.000 1.404 126 R HN 0.829 nan 8.270 nan 0.000 0.580 127 G N -0.581 108.231 108.800 0.020 0.000 2.986 127 G HA2 0.300 4.260 3.960 -0.001 0.000 0.213 127 G HA3 0.300 4.260 3.960 -0.001 0.000 0.213 127 G C 1.036 175.940 174.900 0.008 0.000 1.156 127 G CA 0.324 45.433 45.100 0.015 0.000 0.763 127 G HN 0.786 nan 8.290 nan 0.000 0.547 128 G N 0.529 109.332 108.800 0.005 0.000 2.314 128 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.292 128 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.292 128 G C -0.174 174.726 174.900 0.001 0.000 1.059 128 G CA 0.487 45.588 45.100 0.002 0.000 0.982 128 G HN 1.352 nan 8.290 nan 0.000 0.505 129 N N -2.140 116.561 118.700 0.001 0.000 2.636 129 N HA 0.369 5.109 4.740 -0.001 0.000 0.261 129 N C 0.331 175.839 175.510 -0.004 0.000 1.195 129 N CA -0.246 52.803 53.050 -0.001 0.000 0.902 129 N CB 0.809 39.295 38.487 -0.002 0.000 1.627 129 N HN 0.123 nan 8.380 nan 0.000 0.491 130 E N 0.118 120.315 120.200 -0.005 0.000 2.077 130 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 130 E C 0.812 177.403 176.600 -0.014 0.000 0.989 130 E CA 1.209 57.605 56.400 -0.007 0.000 0.800 130 E CB 0.094 29.791 29.700 -0.006 0.000 0.746 130 E HN 0.629 nan 8.360 nan 0.000 0.452 131 E N 0.728 120.918 120.200 -0.018 0.000 2.147 131 E HA -0.213 4.137 4.350 -0.001 0.000 0.199 131 E C 1.945 178.514 176.600 -0.050 0.000 1.005 131 E CA 1.454 57.834 56.400 -0.033 0.000 0.810 131 E CB -0.610 29.074 29.700 -0.026 0.000 0.736 131 E HN 0.205 nan 8.360 nan 0.000 0.460 132 S N -1.130 114.553 115.700 -0.027 0.000 2.400 132 S HA -0.160 4.309 4.470 -0.001 0.000 0.232 132 S C 1.919 176.524 174.600 0.008 0.000 1.025 132 S CA 2.099 60.290 58.200 -0.014 0.000 0.993 132 S CB -0.622 62.587 63.200 0.014 0.000 0.808 132 S HN 0.577 nan 8.310 nan 0.000 0.478 133 T N -1.968 112.589 114.554 0.006 0.000 3.113 133 T HA 0.237 4.586 4.350 -0.001 0.000 0.256 133 T C 1.426 176.145 174.700 0.032 0.000 1.131 133 T CA 0.363 62.477 62.100 0.023 0.000 1.074 133 T CB -0.051 68.820 68.868 0.004 0.000 0.944 133 T HN 0.421 nan 8.240 nan 0.000 0.516 134 K N 0.821 121.208 120.400 -0.023 0.000 2.225 134 K HA 0.127 4.447 4.320 -0.001 0.000 0.204 134 K C 2.224 178.700 176.600 -0.207 0.000 1.047 134 K CA 1.184 57.448 56.287 -0.038 0.000 0.970 134 K CB 0.382 32.842 32.500 -0.067 0.000 0.939 134 K HN 0.454 nan 8.250 nan 0.000 0.472 135 T N -3.695 110.629 114.554 -0.383 0.000 3.016 135 T HA 0.234 4.583 4.350 -0.001 0.000 0.271 135 T C 1.175 175.394 174.700 -0.803 0.000 0.968 135 T CA 0.417 62.153 62.100 -0.607 0.000 0.891 135 T CB 1.086 69.772 68.868 -0.305 0.000 1.149 135 T HN 0.302 nan 8.240 nan 0.000 0.524 136 G N 2.611 111.033 108.800 -0.630 0.000 2.143 136 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.248 136 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.248 136 G C 0.363 175.220 174.900 -0.072 0.000 0.991 136 G CA 0.039 45.016 45.100 -0.206 0.000 0.689 136 G HN 0.633 nan 8.290 nan 0.000 0.522 137 N N -1.900 116.742 118.700 -0.097 0.000 2.708 137 N HA -0.284 4.455 4.740 -0.001 0.000 0.249 137 N C 1.442 176.943 175.510 -0.015 0.000 1.097 137 N CA 1.466 54.493 53.050 -0.038 0.000 0.710 137 N CB -1.255 37.227 38.487 -0.009 0.000 1.032 137 N HN 1.553 nan 8.380 nan 0.000 0.551 138 A N -0.190 122.599 122.820 -0.051 0.000 2.235 138 A HA 0.399 4.718 4.320 -0.001 0.000 0.208 138 A C 1.602 179.234 177.584 0.080 0.000 1.172 138 A CA 1.525 53.541 52.037 -0.034 0.000 0.786 138 A CB -0.235 18.665 19.000 -0.167 0.000 0.804 138 A HN 1.064 nan 8.150 nan 0.000 0.479 139 G N -0.155 108.699 108.800 0.089 0.000 2.575 139 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.267 139 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.267 139 G C 0.467 175.556 174.900 0.316 0.000 1.264 139 G CA 0.561 45.757 45.100 0.160 0.000 0.935 139 G HN 1.864 nan 8.290 nan 0.000 0.568 140 S N 0.075 115.908 115.700 0.222 0.000 2.560 140 S HA 0.371 4.840 4.470 -0.001 0.000 0.276 140 S C 0.555 175.250 174.600 0.159 0.000 1.350 140 S CA 0.902 59.207 58.200 0.174 0.000 1.024 140 S CB 0.481 63.737 63.200 0.094 0.000 0.864 140 S HN 0.844 nan 8.310 nan 0.000 0.536 141 R N 2.193 122.687 120.500 -0.010 0.000 2.207 141 R HA 0.381 4.721 4.340 -0.001 0.000 0.334 141 R C 0.563 176.789 176.300 -0.124 0.000 1.013 141 R CA -0.517 55.445 56.100 -0.230 0.000 0.858 141 R CB 0.600 30.737 30.300 -0.271 0.000 1.094 141 R HN 0.652 nan 8.270 nan 0.000 0.457 142 L N 1.275 122.427 121.223 -0.117 0.000 2.102 142 L HA 0.198 4.537 4.340 -0.001 0.000 0.202 142 L C 0.856 177.682 176.870 -0.073 0.000 1.076 142 L CA 0.761 55.559 54.840 -0.070 0.000 0.761 142 L CB 0.040 42.056 42.059 -0.071 0.000 0.921 142 L HN 0.649 nan 8.230 nan 0.000 0.444 143 A N -0.962 121.805 122.820 -0.088 0.000 2.572 143 A HA 0.626 4.945 4.320 -0.001 0.000 0.295 143 A C -1.121 176.417 177.584 -0.075 0.000 1.072 143 A CA -0.582 51.417 52.037 -0.065 0.000 0.691 143 A CB 1.484 20.457 19.000 -0.045 0.000 1.291 143 A HN 0.319 nan 8.150 nan 0.000 0.404 144 c N -0.736 117.829 118.600 -0.059 0.000 3.285 144 c HA 1.034 5.603 4.570 -0.001 0.000 0.325 144 c C 0.039 174.111 174.090 -0.030 0.000 1.304 144 c CA -0.049 56.243 56.329 -0.060 0.000 1.319 144 c CB 1.217 43.667 42.510 -0.100 0.000 1.640 144 c HN 2.202 nan 8.230 nan 0.000 0.477 145 G N 0.236 109.026 108.800 -0.018 0.000 2.718 145 G HA2 0.635 4.595 3.960 -0.001 0.000 0.295 145 G HA3 0.635 4.595 3.960 -0.001 0.000 0.295 145 G C -1.555 173.339 174.900 -0.011 0.000 1.421 145 G CA -0.555 44.541 45.100 -0.007 0.000 0.902 145 G HN 1.179 nan 8.290 nan 0.000 0.501 146 V N 1.529 121.433 119.914 -0.016 0.000 2.583 146 V HA 0.263 4.383 4.120 -0.001 0.000 0.287 146 V C 0.534 176.601 176.094 -0.044 0.000 1.051 146 V CA -0.286 61.995 62.300 -0.032 0.000 1.010 146 V CB 1.261 33.068 31.823 -0.027 0.000 0.988 146 V HN 0.537 nan 8.190 nan 0.000 0.478 147 I N 4.537 125.053 120.570 -0.090 0.000 2.379 147 I HA 0.402 4.571 4.170 -0.001 0.000 0.290 147 I C 0.975 177.017 176.117 -0.126 0.000 1.063 147 I CA 0.576 61.789 61.300 -0.145 0.000 1.351 147 I CB 0.589 38.387 38.000 -0.337 0.000 1.410 147 I HN 0.741 nan 8.210 nan 0.000 0.505 148 G N 6.416 115.170 108.800 -0.077 0.000 2.489 148 G HA2 0.679 4.638 3.960 -0.001 0.000 0.327 148 G HA3 0.679 4.638 3.960 -0.001 0.000 0.327 148 G C -0.490 174.384 174.900 -0.043 0.000 1.189 148 G CA -0.826 44.241 45.100 -0.055 0.000 0.962 148 G HN 0.455 nan 8.290 nan 0.000 0.486 149 I N 1.116 121.669 120.570 -0.029 0.000 2.556 149 I HA 0.361 4.531 4.170 -0.001 0.000 0.284 149 I C 0.899 177.026 176.117 0.017 0.000 1.114 149 I CA 0.128 61.422 61.300 -0.009 0.000 1.418 149 I CB 1.184 39.178 38.000 -0.010 0.000 1.394 149 I HN 0.501 nan 8.210 nan 0.000 0.552 150 A N 6.839 129.685 122.820 0.042 0.000 2.322 150 A HA 0.536 4.855 4.320 -0.001 0.000 0.327 150 A C -0.137 177.483 177.584 0.061 0.000 1.134 150 A CA -0.777 51.298 52.037 0.065 0.000 0.831 150 A CB 1.113 20.180 19.000 0.112 0.000 1.288 150 A HN 0.717 nan 8.150 nan 0.000 0.472 151 K N 0.000 120.436 120.400 0.060 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.315 56.287 0.047 0.000 0.838 151 K CB 0.000 32.524 32.500 0.041 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543