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 2nsl_1_A DATA FIRST_RESID 7 DATA SEQUENCE PARVAIVMGS KSDWATMQFA AEIFEILNVP HHVEVVSANR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGMIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQMPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR GA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.299 177.300 -0.001 0.000 1.155 7 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 7 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 8 A N 1.306 124.140 122.820 0.023 0.000 2.350 8 A HA 0.418 4.734 4.320 -0.006 0.000 0.293 8 A C 0.775 178.450 177.584 0.151 0.000 1.231 8 A CA -0.258 51.840 52.037 0.103 0.000 0.883 8 A CB 0.092 19.220 19.000 0.213 0.000 1.133 8 A HN 0.418 nan 8.150 nan 0.000 0.533 9 R N 1.538 122.093 120.500 0.091 0.000 2.317 9 R HA 0.141 4.477 4.340 -0.006 0.000 0.208 9 R C -0.003 176.392 176.300 0.158 0.000 0.914 9 R CA 0.424 56.587 56.100 0.105 0.000 1.060 9 R CB -0.128 30.183 30.300 0.018 0.000 1.015 9 R HN 0.514 nan 8.270 nan 0.000 0.498 10 V N -0.132 119.848 119.914 0.111 0.000 2.841 10 V HA 0.776 4.892 4.120 -0.006 0.000 0.310 10 V C -1.595 174.476 176.094 -0.038 0.000 1.090 10 V CA -0.960 61.342 62.300 0.003 0.000 0.930 10 V CB 2.081 33.796 31.823 -0.181 0.000 1.014 10 V HN 0.141 nan 8.190 nan 0.000 0.425 11 A N 6.825 129.535 122.820 -0.183 0.000 2.355 11 A HA 0.886 5.202 4.320 -0.006 0.000 0.317 11 A C -0.941 176.663 177.584 0.034 0.000 1.094 11 A CA -0.640 51.288 52.037 -0.181 0.000 0.764 11 A CB 1.248 19.893 19.000 -0.591 0.000 1.230 11 A HN 0.826 nan 8.150 nan 0.000 0.448 12 I N 3.299 123.917 120.570 0.079 0.000 2.354 12 I HA 0.439 4.605 4.170 -0.006 0.000 0.286 12 I C -0.287 175.819 176.117 -0.018 0.000 1.007 12 I CA -0.760 60.599 61.300 0.099 0.000 1.167 12 I CB 1.556 39.683 38.000 0.213 0.000 1.320 12 I HN 0.545 nan 8.210 nan 0.000 0.458 13 V N 5.175 125.063 119.914 -0.042 0.000 2.960 13 V HA 0.783 4.899 4.120 -0.006 0.000 0.315 13 V C -0.387 175.678 176.094 -0.048 0.000 1.087 13 V CA -0.735 61.486 62.300 -0.132 0.000 0.982 13 V CB 2.058 33.708 31.823 -0.289 0.000 1.039 13 V HN 0.803 nan 8.190 nan 0.000 0.437 14 M N 1.607 121.173 119.600 -0.057 0.000 2.520 14 M HA 0.661 5.137 4.480 -0.006 0.000 0.280 14 M C 0.552 176.839 176.300 -0.023 0.000 1.232 14 M CA -0.109 55.188 55.300 -0.006 0.000 0.892 14 M CB 1.682 34.315 32.600 0.054 0.000 1.728 14 M HN 0.779 nan 8.290 nan 0.000 0.475 15 G N 0.715 109.511 108.800 -0.005 0.000 2.443 15 G HA2 0.052 4.009 3.960 -0.006 0.000 0.219 15 G HA3 0.052 4.009 3.960 -0.006 0.000 0.219 15 G C 0.392 175.286 174.900 -0.011 0.000 1.131 15 G CA 1.074 46.167 45.100 -0.010 0.000 0.775 15 G HN 0.782 nan 8.290 nan 0.000 0.547 16 S N -1.615 114.086 115.700 0.002 0.000 2.579 16 S HA 0.371 4.837 4.470 -0.006 0.000 0.272 16 S C 1.005 175.620 174.600 0.025 0.000 1.141 16 S CA -0.111 58.092 58.200 0.004 0.000 0.843 16 S CB 1.454 64.658 63.200 0.008 0.000 1.122 16 S HN 0.311 nan 8.310 nan 0.000 0.468 17 K N 0.949 121.357 120.400 0.014 0.000 2.280 17 K HA -0.036 4.280 4.320 -0.006 0.000 0.202 17 K C 1.535 178.195 176.600 0.100 0.000 1.047 17 K CA 1.891 58.198 56.287 0.033 0.000 0.942 17 K CB -0.440 32.056 32.500 -0.006 0.000 0.739 17 K HN 0.487 nan 8.250 nan 0.000 0.457 18 S N 0.824 116.566 115.700 0.069 0.000 2.507 18 S HA -0.087 4.379 4.470 -0.006 0.000 0.235 18 S C 1.077 175.730 174.600 0.089 0.000 0.988 18 S CA 0.857 59.100 58.200 0.073 0.000 0.944 18 S CB -0.070 63.153 63.200 0.039 0.000 0.762 18 S HN 0.264 nan 8.310 nan 0.000 0.526 19 D N 0.436 120.900 120.400 0.106 0.000 2.323 19 D HA 0.000 4.636 4.640 -0.006 0.000 0.209 19 D C 1.300 177.704 176.300 0.173 0.000 0.973 19 D CA 0.201 54.265 54.000 0.106 0.000 0.874 19 D CB -0.374 40.479 40.800 0.089 0.000 0.930 19 D HN 0.589 nan 8.370 nan 0.000 0.521 20 W N 2.040 123.333 121.300 -0.013 0.000 2.325 20 W HA -0.271 4.386 4.660 -0.005 0.000 0.299 20 W C 1.926 178.442 176.519 -0.005 0.000 1.215 20 W CA 1.427 58.761 57.345 -0.019 0.000 1.244 20 W CB 0.167 29.608 29.460 -0.032 0.000 1.140 20 W HN -0.029 nan 8.180 nan 0.000 0.523 21 A N 0.010 122.808 122.820 -0.037 0.000 2.024 21 A HA -0.190 4.126 4.320 -0.006 0.000 0.220 21 A C 1.809 179.358 177.584 -0.057 0.000 1.164 21 A CA 2.331 54.296 52.037 -0.119 0.000 0.643 21 A CB -0.897 18.103 19.000 0.000 0.000 0.806 21 A HN 0.337 nan 8.150 nan 0.000 0.451 22 T N -0.844 113.698 114.554 -0.020 0.000 2.988 22 T HA 0.035 4.381 4.350 -0.006 0.000 0.240 22 T C 1.830 176.547 174.700 0.029 0.000 1.014 22 T CA 1.022 63.158 62.100 0.060 0.000 1.155 22 T CB -0.172 68.708 68.868 0.020 0.000 0.872 22 T HN 0.257 nan 8.240 nan 0.000 0.440 23 M N 2.689 122.257 119.600 -0.054 0.000 2.446 23 M HA -0.090 4.387 4.480 -0.006 0.000 0.263 23 M C 2.358 178.428 176.300 -0.384 0.000 1.066 23 M CA 1.095 56.356 55.300 -0.064 0.000 1.087 23 M CB -1.388 31.308 32.600 0.161 0.000 1.406 23 M HN 0.506 nan 8.290 nan 0.000 0.459 24 Q N -0.529 118.669 119.800 -1.004 0.000 2.234 24 Q HA -0.169 4.167 4.340 -0.006 0.000 0.206 24 Q C 1.595 177.122 176.000 -0.787 0.000 0.980 24 Q CA 1.623 56.523 55.803 -1.506 0.000 0.869 24 Q CB -0.829 26.882 28.738 -1.712 0.000 0.912 24 Q HN 0.404 nan 8.270 nan 0.000 0.436 25 F N 1.086 120.787 119.950 -0.415 0.000 2.502 25 F HA 0.085 4.606 4.527 -0.009 0.000 0.298 25 F C 2.428 178.047 175.800 -0.300 0.000 1.111 25 F CA 0.714 58.542 58.000 -0.285 0.000 1.445 25 F CB -0.169 38.700 39.000 -0.218 0.000 1.081 25 F HN 0.231 nan 8.300 nan 0.000 0.558 26 A N 0.129 122.842 122.820 -0.179 0.000 1.872 26 A HA 0.048 4.364 4.320 -0.006 0.000 0.214 26 A C 2.424 179.698 177.584 -0.517 0.000 1.187 26 A CA 1.329 53.161 52.037 -0.342 0.000 0.614 26 A CB -1.196 17.664 19.000 -0.233 0.000 0.826 26 A HN 0.253 nan 8.150 nan 0.000 0.442 27 A N -0.096 122.566 122.820 -0.263 0.000 1.940 27 A HA -0.216 4.100 4.320 -0.006 0.000 0.219 27 A C 2.008 179.481 177.584 -0.185 0.000 1.176 27 A CA 1.908 53.865 52.037 -0.133 0.000 0.631 27 A CB -0.604 18.577 19.000 0.302 0.000 0.814 27 A HN 0.695 nan 8.150 nan 0.000 0.446 28 E N -0.281 119.794 120.200 -0.207 0.000 2.085 28 E HA -0.201 4.145 4.350 -0.006 0.000 0.194 28 E C 1.787 178.286 176.600 -0.168 0.000 0.994 28 E CA 1.397 57.704 56.400 -0.154 0.000 0.801 28 E CB -0.155 29.440 29.700 -0.175 0.000 0.743 28 E HN 0.501 nan 8.360 nan 0.000 0.453 29 I N 0.551 120.937 120.570 -0.308 0.000 2.179 29 I HA -0.260 3.906 4.170 -0.006 0.000 0.242 29 I C 2.226 178.186 176.117 -0.262 0.000 1.088 29 I CA 1.425 62.490 61.300 -0.392 0.000 1.357 29 I CB -1.231 36.421 38.000 -0.579 0.000 1.051 29 I HN 0.240 nan 8.210 nan 0.000 0.409 30 F N 1.153 120.931 119.950 -0.286 0.000 2.216 30 F HA -0.190 4.334 4.527 -0.005 0.000 0.300 30 F C 2.521 178.245 175.800 -0.127 0.000 1.085 30 F CA 0.549 58.373 58.000 -0.293 0.000 1.326 30 F CB -0.164 38.426 39.000 -0.683 0.000 1.027 30 F HN 0.192 nan 8.300 nan 0.000 0.497 31 E N 0.774 121.033 120.200 0.098 0.000 2.047 31 E HA -0.177 4.169 4.350 -0.006 0.000 0.191 31 E C 2.201 178.847 176.600 0.078 0.000 0.987 31 E CA 1.133 57.612 56.400 0.132 0.000 0.799 31 E CB -0.132 29.637 29.700 0.114 0.000 0.752 31 E HN 0.436 nan 8.360 nan 0.000 0.449 32 I N 0.935 121.521 120.570 0.026 0.000 2.286 32 I HA -0.253 3.914 4.170 -0.006 0.000 0.248 32 I C 1.976 178.109 176.117 0.027 0.000 1.115 32 I CA 1.073 62.391 61.300 0.030 0.000 1.392 32 I CB -0.079 37.919 38.000 -0.003 0.000 1.065 32 I HN 0.108 nan 8.210 nan 0.000 0.418 33 L N 0.165 121.385 121.223 -0.006 0.000 2.592 33 L HA 0.086 4.423 4.340 -0.006 0.000 0.227 33 L C 0.402 177.305 176.870 0.056 0.000 1.127 33 L CA -0.031 54.817 54.840 0.014 0.000 0.884 33 L CB -0.597 41.453 42.059 -0.015 0.000 1.065 33 L HN 0.368 nan 8.230 nan 0.000 0.457 34 N N 0.484 119.231 118.700 0.077 0.000 2.714 34 N HA -0.181 4.556 4.740 -0.006 0.000 0.253 34 N C -1.066 174.487 175.510 0.072 0.000 1.024 34 N CA 0.203 53.303 53.050 0.083 0.000 0.726 34 N CB -0.782 37.744 38.487 0.065 0.000 0.908 34 N HN 0.021 nan 8.380 nan 0.000 0.542 35 V N 1.766 121.731 119.914 0.085 0.000 2.334 35 V HA 0.439 4.555 4.120 -0.006 0.000 0.281 35 V C -1.883 174.242 176.094 0.051 0.000 1.016 35 V CA -1.495 60.800 62.300 -0.009 0.000 0.832 35 V CB 1.694 33.420 31.823 -0.163 0.000 0.999 35 V HN 0.192 nan 8.190 nan 0.000 0.439 36 P HA 0.148 nan 4.420 nan 0.000 0.264 36 P C -0.758 176.593 177.300 0.085 0.000 1.193 36 P CA 0.515 63.660 63.100 0.075 0.000 0.763 36 P CB 0.154 31.870 31.700 0.026 0.000 0.810 37 H N 0.686 119.743 119.070 -0.021 0.000 3.012 37 H HA 0.475 5.027 4.556 -0.007 0.000 0.367 37 H C -1.436 173.981 175.328 0.147 0.000 1.211 37 H CA -0.893 55.158 56.048 0.005 0.000 1.139 37 H CB 1.075 30.819 29.762 -0.030 0.000 1.838 37 H HN 0.419 nan 8.280 nan 0.000 0.550 38 H N 1.039 120.169 119.070 0.099 0.000 2.472 38 H HA 0.610 5.163 4.556 -0.006 0.000 0.338 38 H C -1.285 174.081 175.328 0.063 0.000 1.133 38 H CA -0.513 55.570 56.048 0.058 0.000 1.216 38 H CB 1.303 31.159 29.762 0.156 0.000 1.497 38 H HN 0.451 nan 8.280 nan 0.000 0.500 39 V N 4.943 124.532 119.914 -0.542 0.000 2.588 39 V HA 0.399 4.515 4.120 -0.006 0.000 0.304 39 V C -0.471 175.242 176.094 -0.635 0.000 1.042 39 V CA -0.737 61.318 62.300 -0.409 0.000 0.877 39 V CB 1.551 33.229 31.823 -0.242 0.000 0.996 39 V HN 0.912 nan 8.190 nan 0.000 0.425 40 E N 2.616 122.541 120.200 -0.457 0.000 2.375 40 E HA 0.536 4.882 4.350 -0.006 0.000 0.280 40 E C -1.980 174.464 176.600 -0.260 0.000 0.972 40 E CA -0.604 55.576 56.400 -0.367 0.000 0.782 40 E CB 2.628 32.130 29.700 -0.330 0.000 1.229 40 E HN 0.398 nan 8.360 nan 0.000 0.439 41 V N 3.293 123.086 119.914 -0.202 0.000 2.385 41 V HA 0.337 4.453 4.120 -0.006 0.000 0.269 41 V C -0.449 175.561 176.094 -0.139 0.000 1.043 41 V CA -0.334 61.880 62.300 -0.144 0.000 0.906 41 V CB 1.019 32.776 31.823 -0.110 0.000 0.995 41 V HN 0.405 nan 8.190 nan 0.000 0.467 42 V N 4.287 124.113 119.914 -0.146 0.000 2.525 42 V HA 0.481 4.597 4.120 -0.006 0.000 0.299 42 V C -0.117 175.940 176.094 -0.061 0.000 1.034 42 V CA -0.303 61.918 62.300 -0.133 0.000 0.863 42 V CB 2.056 33.718 31.823 -0.270 0.000 0.999 42 V HN 0.805 nan 8.190 nan 0.000 0.423 43 S N 3.173 118.860 115.700 -0.021 0.000 2.478 43 S HA 0.679 5.145 4.470 -0.006 0.000 0.312 43 S C 1.021 175.644 174.600 0.039 0.000 1.094 43 S CA 0.194 58.398 58.200 0.006 0.000 1.081 43 S CB 1.855 65.055 63.200 -0.001 0.000 1.007 43 S HN 0.987 nan 8.310 nan 0.000 0.475 44 A N 4.762 127.622 122.820 0.068 0.000 2.014 44 A HA 0.001 4.317 4.320 -0.006 0.000 0.218 44 A C 1.819 179.455 177.584 0.086 0.000 1.163 44 A CA 1.026 53.128 52.037 0.109 0.000 0.652 44 A CB -0.395 18.705 19.000 0.166 0.000 0.808 44 A HN 0.828 nan 8.150 nan 0.000 0.449 45 N N -0.563 118.176 118.700 0.066 0.000 2.368 45 N HA -0.000 4.736 4.740 -0.006 0.000 0.176 45 N C 1.666 177.190 175.510 0.023 0.000 1.021 45 N CA 0.885 53.966 53.050 0.051 0.000 0.888 45 N CB -0.137 38.371 38.487 0.034 0.000 0.995 45 N HN 0.502 nan 8.380 nan 0.000 0.437 46 R N -0.130 120.378 120.500 0.014 0.000 2.254 46 R HA 0.114 4.450 4.340 -0.006 0.000 0.193 46 R C 0.428 176.730 176.300 0.002 0.000 0.929 46 R CA 0.786 56.889 56.100 0.004 0.000 1.038 46 R CB 0.476 30.776 30.300 -0.001 0.000 1.009 46 R HN 0.133 nan 8.270 nan 0.000 0.512 47 T N -1.930 112.629 114.554 0.009 0.000 3.741 47 T HA 0.242 4.588 4.350 -0.006 0.000 0.242 47 T C -2.089 172.625 174.700 0.024 0.000 1.042 47 T CA -1.448 60.659 62.100 0.011 0.000 1.278 47 T CB 1.080 69.955 68.868 0.012 0.000 0.994 47 T HN -0.144 nan 8.240 nan 0.000 0.594 48 P HA -0.131 nan 4.420 nan 0.000 0.216 48 P C 0.804 178.072 177.300 -0.054 0.000 1.153 48 P CA 1.267 64.353 63.100 -0.025 0.000 0.858 48 P CB 0.288 31.935 31.700 -0.088 0.000 0.789 49 D N 0.270 120.634 120.400 -0.060 0.000 2.097 49 D HA -0.151 4.486 4.640 -0.006 0.000 0.195 49 D C 2.060 178.419 176.300 0.098 0.000 0.989 49 D CA 1.148 55.129 54.000 -0.031 0.000 0.827 49 D CB -0.491 40.294 40.800 -0.025 0.000 0.966 49 D HN 0.292 nan 8.370 nan 0.000 0.456 50 K N 0.821 121.277 120.400 0.093 0.000 2.097 50 K HA -0.113 4.203 4.320 -0.006 0.000 0.206 50 K C 2.310 179.042 176.600 0.221 0.000 1.049 50 K CA 0.530 56.898 56.287 0.136 0.000 0.933 50 K CB -0.200 32.352 32.500 0.087 0.000 0.717 50 K HN 0.090 nan 8.250 nan 0.000 0.442 51 L N 0.261 121.617 121.223 0.221 0.000 2.012 51 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 51 L C 2.076 179.204 176.870 0.431 0.000 1.073 51 L CA 1.365 56.389 54.840 0.306 0.000 0.748 51 L CB -0.306 41.920 42.059 0.279 0.000 0.891 51 L HN 0.130 nan 8.230 nan 0.000 0.431 52 F N 0.514 120.538 119.950 0.124 0.000 2.095 52 F HA -0.255 4.267 4.527 -0.007 0.000 0.298 52 F C 3.079 178.938 175.800 0.099 0.000 1.104 52 F CA 1.516 59.575 58.000 0.098 0.000 1.232 52 F CB -1.145 37.893 39.000 0.064 0.000 0.987 52 F HN 0.337 nan 8.300 nan 0.000 0.475 53 S N -0.203 115.676 115.700 0.298 0.000 2.368 53 S HA -0.277 4.189 4.470 -0.006 0.000 0.225 53 S C 2.069 176.770 174.600 0.169 0.000 1.030 53 S CA 1.145 59.456 58.200 0.186 0.000 0.999 53 S CB -1.585 61.712 63.200 0.162 0.000 0.844 53 S HN 0.340 nan 8.310 nan 0.000 0.459 54 F N 3.100 123.116 119.950 0.110 0.000 2.102 54 F HA 0.082 4.606 4.527 -0.005 0.000 0.298 54 F C 2.507 178.364 175.800 0.095 0.000 1.105 54 F CA 1.004 59.070 58.000 0.109 0.000 1.239 54 F CB -0.942 38.129 39.000 0.118 0.000 0.991 54 F HN 0.297 nan 8.300 nan 0.000 0.474 55 A N 0.275 123.117 122.820 0.037 0.000 1.873 55 A HA -0.178 4.138 4.320 -0.006 0.000 0.215 55 A C 2.103 179.591 177.584 -0.160 0.000 1.186 55 A CA 1.746 53.722 52.037 -0.102 0.000 0.616 55 A CB -0.951 18.043 19.000 -0.010 0.000 0.823 55 A HN 0.559 nan 8.150 nan 0.000 0.442 56 E N 0.387 120.523 120.200 -0.105 0.000 2.160 56 E HA -0.146 4.200 4.350 -0.006 0.000 0.195 56 E C 1.976 178.514 176.600 -0.104 0.000 0.991 56 E CA 1.506 57.848 56.400 -0.096 0.000 0.810 56 E CB -0.198 29.472 29.700 -0.049 0.000 0.742 56 E HN 0.764 nan 8.360 nan 0.000 0.466 57 S N -0.137 115.488 115.700 -0.124 0.000 2.556 57 S HA 0.323 4.789 4.470 -0.006 0.000 0.216 57 S C 1.872 176.351 174.600 -0.202 0.000 0.970 57 S CA 0.185 58.303 58.200 -0.136 0.000 0.912 57 S CB 0.604 63.747 63.200 -0.095 0.000 0.790 57 S HN 0.255 nan 8.310 nan 0.000 0.504 58 A N 2.741 125.408 122.820 -0.255 0.000 1.873 58 A HA -0.192 4.124 4.320 -0.006 0.000 0.218 58 A C 2.184 179.685 177.584 -0.138 0.000 1.193 58 A CA 1.845 53.763 52.037 -0.198 0.000 0.629 58 A CB -0.800 18.074 19.000 -0.210 0.000 0.826 58 A HN 0.623 nan 8.150 nan 0.000 0.447 59 E N -0.531 119.598 120.200 -0.118 0.000 2.031 59 E HA -0.223 4.123 4.350 -0.006 0.000 0.193 59 E C 1.980 178.494 176.600 -0.143 0.000 0.994 59 E CA 1.541 57.878 56.400 -0.104 0.000 0.800 59 E CB -0.247 29.405 29.700 -0.080 0.000 0.752 59 E HN 0.740 nan 8.360 nan 0.000 0.447 60 E N 0.743 120.856 120.200 -0.145 0.000 2.204 60 E HA -0.126 4.221 4.350 -0.006 0.000 0.195 60 E C 1.203 177.681 176.600 -0.203 0.000 0.990 60 E CA 0.819 57.132 56.400 -0.144 0.000 0.821 60 E CB -0.220 29.410 29.700 -0.115 0.000 0.750 60 E HN 0.286 nan 8.360 nan 0.000 0.477 61 N N -0.445 118.075 118.700 -0.299 0.000 2.461 61 N HA 0.042 4.778 4.740 -0.006 0.000 0.188 61 N C 0.613 175.775 175.510 -0.580 0.000 1.134 61 N CA 0.278 53.053 53.050 -0.458 0.000 0.878 61 N CB 0.461 38.582 38.487 -0.610 0.000 0.972 61 N HN 0.290 nan 8.380 nan 0.000 0.456 62 G N 0.441 109.000 108.800 -0.403 0.000 2.141 62 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.242 62 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.242 62 G C -0.307 174.469 174.900 -0.208 0.000 0.982 62 G CA -0.393 44.535 45.100 -0.288 0.000 0.662 62 G HN 0.399 nan 8.290 nan 0.000 0.527 63 Y N 0.644 120.901 120.300 -0.071 0.000 2.377 63 Y HA 0.384 4.930 4.550 -0.005 0.000 0.330 63 Y C 1.791 177.665 175.900 -0.044 0.000 1.108 63 Y CA -0.151 57.921 58.100 -0.046 0.000 1.308 63 Y CB 0.793 39.228 38.460 -0.042 0.000 1.216 63 Y HN 0.202 nan 8.280 nan 0.000 0.518 64 Q N 1.755 121.640 119.800 0.142 0.000 2.350 64 Q HA 0.225 4.561 4.340 -0.006 0.000 0.225 64 Q C -0.689 175.351 176.000 0.067 0.000 0.878 64 Q CA 0.238 56.078 55.803 0.062 0.000 0.935 64 Q CB 1.232 29.984 28.738 0.024 0.000 1.099 64 Q HN 0.414 nan 8.270 nan 0.000 0.527 65 V N 1.190 121.157 119.914 0.089 0.000 2.932 65 V HA 0.434 4.550 4.120 -0.006 0.000 0.307 65 V C -1.121 175.017 176.094 0.073 0.000 1.147 65 V CA -0.672 61.674 62.300 0.077 0.000 0.951 65 V CB 2.608 34.480 31.823 0.081 0.000 1.031 65 V HN 0.078 nan 8.190 nan 0.000 0.426 66 I N 4.585 125.202 120.570 0.078 0.000 2.447 66 I HA 0.515 4.681 4.170 -0.006 0.000 0.287 66 I C -0.852 175.323 176.117 0.097 0.000 1.023 66 I CA -0.389 60.961 61.300 0.085 0.000 1.083 66 I CB 1.974 40.049 38.000 0.125 0.000 1.245 66 I HN 0.427 nan 8.210 nan 0.000 0.434 67 I N 5.849 126.481 120.570 0.103 0.000 2.312 67 I HA 0.561 4.727 4.170 -0.006 0.000 0.290 67 I C 0.169 176.330 176.117 0.073 0.000 1.008 67 I CA -0.307 61.048 61.300 0.091 0.000 1.226 67 I CB 1.504 39.567 38.000 0.106 0.000 1.371 67 I HN 0.592 nan 8.210 nan 0.000 0.468 68 A N 5.005 127.863 122.820 0.062 0.000 2.330 68 A HA 0.838 5.155 4.320 -0.006 0.000 0.313 68 A C -0.135 177.473 177.584 0.041 0.000 1.124 68 A CA -0.501 51.564 52.037 0.048 0.000 0.774 68 A CB 1.351 20.387 19.000 0.060 0.000 1.198 68 A HN 0.788 nan 8.150 nan 0.000 0.465 69 G N 0.298 109.119 108.800 0.035 0.000 2.452 69 G HA2 0.841 4.797 3.960 -0.006 0.000 0.324 69 G HA3 0.841 4.797 3.960 -0.006 0.000 0.324 69 G C -0.534 174.381 174.900 0.024 0.000 1.214 69 G CA -0.004 45.114 45.100 0.031 0.000 0.947 69 G HN 1.838 nan 8.290 nan 0.000 0.478 70 A N 0.199 123.028 122.820 0.016 0.000 2.608 70 A HA 0.918 5.234 4.320 -0.006 0.000 0.292 70 A C -0.203 177.376 177.584 -0.008 0.000 1.066 70 A CA -0.058 51.981 52.037 0.004 0.000 0.676 70 A CB 1.385 20.386 19.000 0.001 0.000 1.277 70 A HN 1.770 nan 8.150 nan 0.000 0.413 71 G N -0.744 108.044 108.800 -0.020 0.000 2.511 71 G HA2 0.804 4.760 3.960 -0.006 0.000 0.318 71 G HA3 0.804 4.760 3.960 -0.006 0.000 0.318 71 G C 0.632 175.504 174.900 -0.046 0.000 1.210 71 G CA 0.241 45.324 45.100 -0.029 0.000 0.969 71 G HN 2.471 nan 8.290 nan 0.000 0.484 72 G N -0.067 108.705 108.800 -0.047 0.000 2.527 72 G HA2 0.244 4.200 3.960 -0.006 0.000 0.268 72 G HA3 0.244 4.200 3.960 -0.006 0.000 0.268 72 G C 0.782 175.642 174.900 -0.066 0.000 1.175 72 G CA 0.378 45.445 45.100 -0.054 0.000 0.962 72 G HN 2.116 nan 8.290 nan 0.000 0.560 73 A N 0.613 123.368 122.820 -0.108 0.000 2.797 73 A HA 0.703 5.019 4.320 -0.006 0.000 0.296 73 A C 0.909 178.288 177.584 -0.342 0.000 1.580 73 A CA 1.433 53.370 52.037 -0.166 0.000 1.277 73 A CB -0.875 18.010 19.000 -0.191 0.000 1.101 73 A HN 2.376 nan 8.150 nan 0.000 0.562 74 A N 2.137 124.880 122.820 -0.129 0.000 2.395 74 A HA 0.441 4.757 4.320 -0.006 0.000 0.286 74 A C 0.527 178.157 177.584 0.078 0.000 1.193 74 A CA -0.125 51.871 52.037 -0.067 0.000 0.852 74 A CB -0.385 18.619 19.000 0.008 0.000 1.118 74 A HN 0.932 nan 8.150 nan 0.000 0.524 75 H N 2.212 121.309 119.070 0.044 0.000 2.855 75 H HA 0.022 4.575 4.556 -0.005 0.000 0.259 75 H C 1.689 177.055 175.328 0.063 0.000 0.972 75 H CA 0.206 56.287 56.048 0.054 0.000 1.213 75 H CB 0.358 30.153 29.762 0.054 0.000 1.451 75 H HN 0.637 nan 8.280 nan 0.000 0.484 76 L N 2.596 123.917 121.223 0.162 0.000 1.971 76 L HA -0.105 4.231 4.340 -0.006 0.000 0.215 76 L C -1.000 175.939 176.870 0.115 0.000 1.072 76 L CA 2.021 56.932 54.840 0.120 0.000 0.758 76 L CB -1.008 41.090 42.059 0.066 0.000 0.889 76 L HN 0.063 nan 8.230 nan 0.000 0.433 77 P HA -0.128 nan 4.420 nan 0.000 0.214 77 P C 1.628 178.984 177.300 0.092 0.000 1.163 77 P CA 2.015 65.169 63.100 0.090 0.000 0.889 77 P CB -0.489 31.256 31.700 0.076 0.000 0.790 78 G N -0.903 107.955 108.800 0.097 0.000 2.418 78 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.217 78 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.217 78 G C 1.425 176.371 174.900 0.076 0.000 1.158 78 G CA 0.915 46.062 45.100 0.080 0.000 0.771 78 G HN 0.095 nan 8.290 nan 0.000 0.545 79 M N 0.320 119.983 119.600 0.106 0.000 2.175 79 M HA 0.142 4.618 4.480 -0.006 0.000 0.264 79 M C 2.580 178.930 176.300 0.083 0.000 1.063 79 M CA 0.700 56.070 55.300 0.118 0.000 1.119 79 M CB -0.930 31.786 32.600 0.193 0.000 1.377 79 M HN 0.233 nan 8.290 nan 0.000 0.415 80 I N 0.018 120.652 120.570 0.108 0.000 2.202 80 I HA -0.242 3.924 4.170 -0.006 0.000 0.242 80 I C 2.461 178.605 176.117 0.043 0.000 1.091 80 I CA 1.183 62.547 61.300 0.106 0.000 1.368 80 I CB -0.538 37.569 38.000 0.178 0.000 1.058 80 I HN 0.200 nan 8.210 nan 0.000 0.410 81 A N 0.611 123.460 122.820 0.047 0.000 2.019 81 A HA -0.118 4.198 4.320 -0.006 0.000 0.219 81 A C 2.402 179.983 177.584 -0.006 0.000 1.164 81 A CA 1.706 53.758 52.037 0.025 0.000 0.644 81 A CB -0.631 18.390 19.000 0.035 0.000 0.805 81 A HN 0.454 nan 8.150 nan 0.000 0.449 82 A N -1.428 121.383 122.820 -0.016 0.000 2.167 82 A HA 0.062 4.378 4.320 -0.006 0.000 0.214 82 A C 1.704 179.225 177.584 -0.105 0.000 1.151 82 A CA 1.004 53.016 52.037 -0.043 0.000 0.735 82 A CB -0.014 18.971 19.000 -0.025 0.000 0.802 82 A HN 0.242 nan 8.150 nan 0.000 0.467 83 K N -0.461 119.855 120.400 -0.141 0.000 2.414 83 K HA 0.170 4.486 4.320 -0.006 0.000 0.204 83 K C -0.209 176.306 176.600 -0.142 0.000 1.026 83 K CA 0.345 56.501 56.287 -0.219 0.000 1.108 83 K CB 0.538 32.794 32.500 -0.406 0.000 0.855 83 K HN 0.355 nan 8.250 nan 0.000 0.517 84 T N -0.864 113.639 114.554 -0.085 0.000 2.786 84 T HA 0.377 4.723 4.350 -0.006 0.000 0.316 84 T C -0.088 174.589 174.700 -0.038 0.000 1.503 84 T CA -0.581 61.480 62.100 -0.065 0.000 1.019 84 T CB 0.987 69.817 68.868 -0.065 0.000 1.415 84 T HN -0.039 nan 8.240 nan 0.000 0.496 85 L N 2.073 123.276 121.223 -0.034 0.000 2.585 85 L HA 0.338 4.674 4.340 -0.006 0.000 0.226 85 L C 0.600 177.466 176.870 -0.008 0.000 1.113 85 L CA -0.021 54.807 54.840 -0.020 0.000 0.876 85 L CB 0.497 42.543 42.059 -0.023 0.000 1.072 85 L HN 0.419 nan 8.230 nan 0.000 0.468 86 V N 1.879 121.789 119.914 -0.006 0.000 2.599 86 V HA 0.025 4.141 4.120 -0.006 0.000 0.300 86 V C -1.884 174.225 176.094 0.026 0.000 1.034 86 V CA -1.047 61.261 62.300 0.013 0.000 1.115 86 V CB 0.030 31.869 31.823 0.027 0.000 0.934 86 V HN 0.058 nan 8.190 nan 0.000 0.485 87 P HA 0.092 nan 4.420 nan 0.000 0.264 87 P C -0.693 176.638 177.300 0.051 0.000 1.193 87 P CA 0.220 63.343 63.100 0.039 0.000 0.763 87 P CB 0.413 32.138 31.700 0.041 0.000 0.810 88 V N 5.475 125.420 119.914 0.051 0.000 2.448 88 V HA 0.338 4.454 4.120 -0.006 0.000 0.295 88 V C 0.131 176.260 176.094 0.058 0.000 1.025 88 V CA -0.513 61.825 62.300 0.063 0.000 0.859 88 V CB 1.351 33.214 31.823 0.067 0.000 0.988 88 V HN 0.350 nan 8.190 nan 0.000 0.431 89 L N 4.336 125.596 121.223 0.063 0.000 2.322 89 L HA 0.777 5.113 4.340 -0.006 0.000 0.281 89 L C 0.630 177.530 176.870 0.051 0.000 1.014 89 L CA -0.371 54.501 54.840 0.053 0.000 0.815 89 L CB 1.800 43.891 42.059 0.053 0.000 1.247 89 L HN 0.747 nan 8.230 nan 0.000 0.421 90 G N 2.259 111.085 108.800 0.044 0.000 2.388 90 G HA2 0.587 4.543 3.960 -0.006 0.000 0.330 90 G HA3 0.587 4.543 3.960 -0.006 0.000 0.330 90 G C -1.006 173.911 174.900 0.028 0.000 1.142 90 G CA -0.353 44.772 45.100 0.042 0.000 0.908 90 G HN 0.287 nan 8.290 nan 0.000 0.473 91 V N 3.667 123.595 119.914 0.023 0.000 2.378 91 V HA 0.328 4.445 4.120 -0.006 0.000 0.288 91 V C -2.230 173.867 176.094 0.006 0.000 1.016 91 V CA -1.631 60.673 62.300 0.008 0.000 0.840 91 V CB 2.138 33.962 31.823 0.002 0.000 0.994 91 V HN 0.577 nan 8.190 nan 0.000 0.431 92 P HA 0.230 nan 4.420 nan 0.000 0.280 92 P C -0.334 176.953 177.300 -0.022 0.000 1.300 92 P CA -0.081 63.014 63.100 -0.010 0.000 0.785 92 P CB 0.836 32.527 31.700 -0.015 0.000 0.874 93 V N 4.447 124.350 119.914 -0.017 0.000 2.614 93 V HA 0.062 4.178 4.120 -0.006 0.000 0.291 93 V C 0.935 177.009 176.094 -0.032 0.000 1.049 93 V CA -0.206 62.082 62.300 -0.020 0.000 1.038 93 V CB 0.719 32.538 31.823 -0.006 0.000 0.980 93 V HN 0.521 nan 8.190 nan 0.000 0.481 94 Q N 3.168 122.945 119.800 -0.038 0.000 2.262 94 Q HA 0.172 4.508 4.340 -0.006 0.000 0.272 94 Q C 0.311 176.289 176.000 -0.037 0.000 1.076 94 Q CA -0.287 55.489 55.803 -0.045 0.000 0.905 94 Q CB 0.586 29.294 28.738 -0.050 0.000 1.182 94 Q HN 0.968 nan 8.270 nan 0.000 0.390 95 S N 2.677 118.352 115.700 -0.042 0.000 2.617 95 S HA 0.471 4.937 4.470 -0.006 0.000 0.269 95 S C 0.887 175.467 174.600 -0.034 0.000 1.292 95 S CA -0.331 57.847 58.200 -0.036 0.000 1.010 95 S CB 1.671 64.846 63.200 -0.041 0.000 0.944 95 S HN 0.719 nan 8.310 nan 0.000 0.536 96 A N 2.606 125.410 122.820 -0.027 0.000 1.828 96 A HA 0.151 4.467 4.320 -0.006 0.000 0.215 96 A C 2.408 179.977 177.584 -0.026 0.000 1.203 96 A CA 1.850 53.873 52.037 -0.024 0.000 0.614 96 A CB -1.761 17.228 19.000 -0.018 0.000 0.844 96 A HN 1.373 nan 8.150 nan 0.000 0.445 97 A N -0.598 122.207 122.820 -0.025 0.000 1.851 97 A HA -0.014 4.302 4.320 -0.006 0.000 0.216 97 A C 1.875 179.440 177.584 -0.032 0.000 1.195 97 A CA 1.648 53.670 52.037 -0.024 0.000 0.622 97 A CB -0.646 18.342 19.000 -0.020 0.000 0.831 97 A HN 0.493 nan 8.150 nan 0.000 0.444 98 L N -0.071 121.127 121.223 -0.041 0.000 2.685 98 L HA 0.119 4.455 4.340 -0.006 0.000 0.233 98 L C 0.401 177.227 176.870 -0.074 0.000 1.173 98 L CA 0.117 54.922 54.840 -0.058 0.000 0.961 98 L CB -0.134 41.885 42.059 -0.067 0.000 1.217 98 L HN 0.313 nan 8.230 nan 0.000 0.478 99 S N 0.966 116.630 115.700 -0.060 0.000 3.486 99 S HA -0.258 4.209 4.470 -0.006 0.000 0.371 99 S C 1.467 176.019 174.600 -0.078 0.000 1.001 99 S CA 0.788 58.951 58.200 -0.063 0.000 1.164 99 S CB -1.400 61.765 63.200 -0.059 0.000 0.911 99 S HN 0.927 nan 8.310 nan 0.000 0.472 100 G N -2.006 106.745 108.800 -0.082 0.000 2.199 100 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.254 100 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.254 100 G C 0.758 175.572 174.900 -0.142 0.000 0.982 100 G CA 0.302 45.347 45.100 -0.091 0.000 0.632 100 G HN 0.888 nan 8.290 nan 0.000 0.529 101 V N 2.233 122.030 119.914 -0.195 0.000 2.407 101 V HA -0.143 3.973 4.120 -0.006 0.000 0.248 101 V C 2.811 178.657 176.094 -0.414 0.000 1.055 101 V CA 2.941 65.016 62.300 -0.374 0.000 1.049 101 V CB -0.435 31.155 31.823 -0.388 0.000 0.662 101 V HN 0.734 nan 8.190 nan 0.000 0.455 102 D N -0.313 119.962 120.400 -0.208 0.000 2.144 102 D HA -0.128 4.508 4.640 -0.006 0.000 0.200 102 D C 2.099 178.374 176.300 -0.042 0.000 0.978 102 D CA 1.570 55.514 54.000 -0.094 0.000 0.833 102 D CB -0.687 40.088 40.800 -0.041 0.000 0.961 102 D HN 0.404 nan 8.370 nan 0.000 0.470 103 S N 0.457 116.122 115.700 -0.059 0.000 2.353 103 S HA -0.120 4.346 4.470 -0.006 0.000 0.222 103 S C 1.804 176.406 174.600 0.003 0.000 1.035 103 S CA 0.899 59.084 58.200 -0.025 0.000 1.025 103 S CB -0.549 62.630 63.200 -0.036 0.000 0.902 103 S HN 0.254 nan 8.310 nan 0.000 0.440 104 L N 1.109 122.311 121.223 -0.036 0.000 1.971 104 L HA -0.148 4.189 4.340 -0.006 0.000 0.215 104 L C 2.108 179.075 176.870 0.161 0.000 1.072 104 L CA 1.949 56.799 54.840 0.017 0.000 0.758 104 L CB -1.099 40.924 42.059 -0.060 0.000 0.889 104 L HN 0.237 nan 8.230 nan 0.000 0.433 105 Y N 0.256 120.565 120.300 0.014 0.000 2.181 105 Y HA -0.168 4.380 4.550 -0.003 0.000 0.288 105 Y C 3.041 178.960 175.900 0.033 0.000 1.146 105 Y CA 1.103 59.215 58.100 0.021 0.000 1.164 105 Y CB -1.626 36.845 38.460 0.019 0.000 0.982 105 Y HN 0.521 nan 8.280 nan 0.000 0.515 106 S N -0.724 115.100 115.700 0.208 0.000 2.507 106 S HA -0.066 4.400 4.470 -0.006 0.000 0.235 106 S C 1.811 176.492 174.600 0.135 0.000 0.988 106 S CA 1.017 59.312 58.200 0.158 0.000 0.944 106 S CB -0.675 62.605 63.200 0.133 0.000 0.762 106 S HN 0.441 nan 8.310 nan 0.000 0.526 107 I N -0.091 120.548 120.570 0.116 0.000 2.947 107 I HA 0.106 4.273 4.170 -0.006 0.000 0.263 107 I C 2.414 178.581 176.117 0.083 0.000 1.130 107 I CA 0.390 61.746 61.300 0.093 0.000 1.448 107 I CB -0.180 37.863 38.000 0.071 0.000 1.222 107 I HN 0.240 nan 8.210 nan 0.000 0.453 108 V N 0.804 120.773 119.914 0.092 0.000 2.548 108 V HA -0.111 4.005 4.120 -0.006 0.000 0.249 108 V C 1.471 177.597 176.094 0.053 0.000 1.055 108 V CA 1.339 63.682 62.300 0.073 0.000 1.065 108 V CB -0.308 31.567 31.823 0.086 0.000 0.681 108 V HN 0.379 nan 8.190 nan 0.000 0.462 109 Q N 0.845 120.677 119.800 0.052 0.000 2.600 109 Q HA 0.156 4.492 4.340 -0.006 0.000 0.276 109 Q C 0.016 176.027 176.000 0.017 0.000 1.006 109 Q CA 0.156 55.967 55.803 0.013 0.000 0.942 109 Q CB -0.272 28.452 28.738 -0.024 0.000 1.383 109 Q HN 0.470 nan 8.270 nan 0.000 0.414 110 M N 2.240 121.856 119.600 0.026 0.000 2.238 110 M HA 0.216 4.692 4.480 -0.006 0.000 0.347 110 M C -1.589 174.718 176.300 0.011 0.000 1.173 110 M CA -1.663 53.651 55.300 0.023 0.000 1.147 110 M CB -0.160 32.457 32.600 0.028 0.000 1.547 110 M HN 0.055 nan 8.290 nan 0.000 0.455 111 P HA 0.252 nan 4.420 nan 0.000 0.276 111 P C -0.587 176.716 177.300 0.004 0.000 1.261 111 P CA -0.626 62.476 63.100 0.003 0.000 0.800 111 P CB 0.681 32.381 31.700 0.001 0.000 1.066 112 R N -0.219 120.282 120.500 0.002 0.000 2.502 112 R HA 0.265 4.601 4.340 -0.006 0.000 0.292 112 R C 1.034 177.336 176.300 0.003 0.000 0.998 112 R CA 1.450 57.552 56.100 0.003 0.000 1.056 112 R CB -0.761 29.540 30.300 0.001 0.000 0.939 112 R HN 0.847 nan 8.270 nan 0.000 0.411 113 G N 3.917 112.719 108.800 0.004 0.000 2.481 113 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.200 113 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.200 113 G C -0.084 174.818 174.900 0.003 0.000 1.012 113 G CA -0.035 45.066 45.100 0.003 0.000 0.676 113 G HN 0.607 nan 8.290 nan 0.000 0.488 114 I N 3.489 124.063 120.570 0.006 0.000 2.521 114 I HA 0.471 4.637 4.170 -0.006 0.000 0.277 114 I C -2.502 173.624 176.117 0.016 0.000 1.054 114 I CA -2.472 58.834 61.300 0.009 0.000 1.117 114 I CB 2.183 40.188 38.000 0.008 0.000 1.217 114 I HN 0.029 nan 8.210 nan 0.000 0.469 115 P HA 0.348 nan 4.420 nan 0.000 0.282 115 P C -1.260 176.058 177.300 0.030 0.000 1.259 115 P CA -0.367 62.747 63.100 0.023 0.000 0.826 115 P CB 2.539 34.251 31.700 0.021 0.000 1.064 116 V N 1.091 121.026 119.914 0.035 0.000 2.577 116 V HA 0.361 4.477 4.120 -0.006 0.000 0.294 116 V C 0.556 176.674 176.094 0.040 0.000 1.052 116 V CA -0.665 61.660 62.300 0.042 0.000 0.891 116 V CB 1.667 33.519 31.823 0.049 0.000 1.017 116 V HN 0.824 nan 8.190 nan 0.000 0.436 117 G N 2.993 111.816 108.800 0.039 0.000 2.367 117 G HA2 0.429 4.385 3.960 -0.006 0.000 0.280 117 G HA3 0.429 4.385 3.960 -0.006 0.000 0.280 117 G C 0.148 175.069 174.900 0.035 0.000 1.175 117 G CA 0.103 45.224 45.100 0.035 0.000 1.001 117 G HN 0.578 nan 8.290 nan 0.000 0.437 118 T N 3.761 118.335 114.554 0.034 0.000 2.882 118 T HA 0.489 4.835 4.350 -0.006 0.000 0.287 118 T C 0.276 174.989 174.700 0.023 0.000 0.992 118 T CA -0.563 61.556 62.100 0.032 0.000 1.076 118 T CB 1.603 70.496 68.868 0.041 0.000 0.961 118 T HN 0.098 nan 8.240 nan 0.000 0.490 119 L N 1.356 122.587 121.223 0.014 0.000 2.299 119 L HA 0.732 5.068 4.340 -0.006 0.000 0.268 119 L C 0.956 177.823 176.870 -0.005 0.000 1.012 119 L CA -1.079 53.761 54.840 0.002 0.000 0.816 119 L CB 0.708 42.762 42.059 -0.010 0.000 1.355 119 L HN 0.790 nan 8.230 nan 0.000 0.457 120 A N 0.472 123.282 122.820 -0.017 0.000 2.492 120 A HA 0.242 4.558 4.320 -0.006 0.000 0.236 120 A C 0.252 177.814 177.584 -0.036 0.000 1.078 120 A CA -0.123 51.898 52.037 -0.026 0.000 0.773 120 A CB -0.294 18.684 19.000 -0.036 0.000 1.023 120 A HN 0.537 nan 8.150 nan 0.000 0.504 121 I N 1.521 122.065 120.570 -0.043 0.000 2.648 121 I HA 0.400 4.566 4.170 -0.006 0.000 0.284 121 I C 1.273 177.349 176.117 -0.068 0.000 1.153 121 I CA 1.579 62.848 61.300 -0.052 0.000 1.426 121 I CB -0.232 37.732 38.000 -0.060 0.000 1.381 121 I HN 1.177 nan 8.210 nan 0.000 0.571 122 G N 5.787 114.547 108.800 -0.067 0.000 2.632 122 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.224 122 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.224 122 G C 0.606 175.432 174.900 -0.124 0.000 1.341 122 G CA -0.237 44.808 45.100 -0.091 0.000 0.880 122 G HN 0.533 nan 8.290 nan 0.000 0.566 123 K N -0.154 120.120 120.400 -0.210 0.000 2.074 123 K HA -0.089 4.227 4.320 -0.006 0.000 0.209 123 K C 2.987 179.403 176.600 -0.306 0.000 1.048 123 K CA 2.515 58.578 56.287 -0.374 0.000 0.926 123 K CB -1.179 30.818 32.500 -0.838 0.000 0.713 123 K HN 1.150 nan 8.250 nan 0.000 0.444 124 A N 1.308 123.984 122.820 -0.240 0.000 1.933 124 A HA -0.071 4.245 4.320 -0.006 0.000 0.218 124 A C 2.585 180.107 177.584 -0.103 0.000 1.175 124 A CA 2.083 54.026 52.037 -0.157 0.000 0.628 124 A CB -1.131 17.798 19.000 -0.118 0.000 0.814 124 A HN 0.417 nan 8.150 nan 0.000 0.444 125 G N -0.670 108.076 108.800 -0.091 0.000 2.402 125 G HA2 0.060 4.016 3.960 -0.006 0.000 0.216 125 G HA3 0.060 4.016 3.960 -0.006 0.000 0.216 125 G C 1.745 176.607 174.900 -0.064 0.000 1.162 125 G CA 1.338 46.401 45.100 -0.061 0.000 0.777 125 G HN 0.767 nan 8.290 nan 0.000 0.539 126 A N 1.389 124.168 122.820 -0.068 0.000 1.865 126 A HA 0.175 4.492 4.320 -0.006 0.000 0.217 126 A C 2.843 180.364 177.584 -0.105 0.000 1.191 126 A CA 2.531 54.531 52.037 -0.061 0.000 0.623 126 A CB -0.958 18.031 19.000 -0.019 0.000 0.826 126 A HN 0.813 nan 8.150 nan 0.000 0.444 127 A N -0.017 122.747 122.820 -0.093 0.000 1.877 127 A HA -0.233 4.083 4.320 -0.006 0.000 0.216 127 A C 1.934 179.418 177.584 -0.167 0.000 1.186 127 A CA 1.771 53.728 52.037 -0.134 0.000 0.620 127 A CB -0.930 18.030 19.000 -0.066 0.000 0.822 127 A HN 0.730 nan 8.150 nan 0.000 0.443 128 N N -0.116 118.522 118.700 -0.103 0.000 2.223 128 N HA -0.079 4.658 4.740 -0.006 0.000 0.185 128 N C 1.906 177.367 175.510 -0.081 0.000 1.016 128 N CA 0.833 53.837 53.050 -0.078 0.000 0.863 128 N CB -0.211 38.253 38.487 -0.038 0.000 0.983 128 N HN 0.518 nan 8.380 nan 0.000 0.429 129 A N 1.129 123.899 122.820 -0.083 0.000 1.933 129 A HA -0.012 4.304 4.320 -0.006 0.000 0.218 129 A C 2.294 179.833 177.584 -0.075 0.000 1.175 129 A CA 1.607 53.612 52.037 -0.053 0.000 0.628 129 A CB -0.583 18.395 19.000 -0.036 0.000 0.814 129 A HN 0.353 nan 8.150 nan 0.000 0.444 130 A N -0.336 122.343 122.820 -0.234 0.000 1.897 130 A HA 0.062 4.378 4.320 -0.006 0.000 0.215 130 A C 2.143 179.616 177.584 -0.186 0.000 1.181 130 A CA 1.283 53.044 52.037 -0.460 0.000 0.620 130 A CB -0.527 17.800 19.000 -1.121 0.000 0.821 130 A HN 0.447 nan 8.150 nan 0.000 0.443 131 L N -0.999 120.096 121.223 -0.212 0.000 2.046 131 L HA -0.166 4.171 4.340 -0.006 0.000 0.208 131 L C 2.548 179.394 176.870 -0.039 0.000 1.077 131 L CA 1.094 55.841 54.840 -0.155 0.000 0.747 131 L CB -0.471 41.481 42.059 -0.179 0.000 0.896 131 L HN 0.450 nan 8.230 nan 0.000 0.432 132 L N 0.132 121.345 121.223 -0.017 0.000 2.056 132 L HA -0.118 4.218 4.340 -0.006 0.000 0.207 132 L C 2.624 179.528 176.870 0.056 0.000 1.078 132 L CA 2.027 56.879 54.840 0.021 0.000 0.749 132 L CB -0.800 41.272 42.059 0.020 0.000 0.901 132 L HN 0.140 nan 8.230 nan 0.000 0.433 133 A N -0.525 122.351 122.820 0.093 0.000 1.933 133 A HA -0.109 4.207 4.320 -0.006 0.000 0.218 133 A C 2.441 180.107 177.584 0.136 0.000 1.175 133 A CA 1.826 53.948 52.037 0.141 0.000 0.628 133 A CB -1.122 18.027 19.000 0.248 0.000 0.814 133 A HN 0.571 nan 8.150 nan 0.000 0.444 134 A N -0.686 122.232 122.820 0.164 0.000 1.898 134 A HA -0.197 4.119 4.320 -0.006 0.000 0.216 134 A C 2.104 179.727 177.584 0.064 0.000 1.181 134 A CA 1.578 53.686 52.037 0.119 0.000 0.620 134 A CB -0.553 18.514 19.000 0.111 0.000 0.819 134 A HN 0.654 nan 8.150 nan 0.000 0.442 135 Q N -0.572 119.255 119.800 0.045 0.000 2.170 135 Q HA -0.076 4.260 4.340 -0.006 0.000 0.203 135 Q C 1.981 178.024 176.000 0.071 0.000 0.976 135 Q CA 1.314 57.138 55.803 0.035 0.000 0.858 135 Q CB -0.294 28.457 28.738 0.021 0.000 0.907 135 Q HN 0.739 nan 8.270 nan 0.000 0.433 136 I N 0.476 121.093 120.570 0.078 0.000 2.202 136 I HA -0.281 3.886 4.170 -0.006 0.000 0.242 136 I C 2.102 178.290 176.117 0.118 0.000 1.091 136 I CA 1.077 62.434 61.300 0.094 0.000 1.368 136 I CB -0.175 37.873 38.000 0.080 0.000 1.058 136 I HN 0.214 nan 8.210 nan 0.000 0.410 137 L N 0.491 121.772 121.223 0.097 0.000 2.093 137 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 137 L C 2.804 179.753 176.870 0.133 0.000 1.085 137 L CA 1.130 56.029 54.840 0.097 0.000 0.755 137 L CB -0.700 41.389 42.059 0.051 0.000 0.904 137 L HN 0.219 nan 8.230 nan 0.000 0.435 138 A N -0.433 122.462 122.820 0.126 0.000 2.024 138 A HA -0.196 4.120 4.320 -0.006 0.000 0.220 138 A C 2.290 179.993 177.584 0.197 0.000 1.164 138 A CA 2.086 54.222 52.037 0.166 0.000 0.643 138 A CB -0.850 18.231 19.000 0.135 0.000 0.806 138 A HN 0.393 nan 8.150 nan 0.000 0.451 139 T N -0.752 113.906 114.554 0.172 0.000 2.822 139 T HA -0.164 4.182 4.350 -0.006 0.000 0.270 139 T C 0.968 175.575 174.700 -0.155 0.000 1.064 139 T CA 2.085 64.224 62.100 0.065 0.000 1.131 139 T CB -0.328 68.617 68.868 0.128 0.000 0.858 139 T HN 0.794 nan 8.240 nan 0.000 0.483 140 H N -0.728 118.371 119.070 0.048 0.000 2.767 140 H HA 0.337 4.889 4.556 -0.007 0.000 0.260 140 H C -0.557 174.788 175.328 0.027 0.000 1.172 140 H CA -0.595 55.468 56.048 0.026 0.000 1.048 140 H CB 0.674 30.448 29.762 0.019 0.000 1.697 140 H HN 0.057 nan 8.280 nan 0.000 0.606 141 D N 0.861 121.336 120.400 0.125 0.000 2.375 141 D HA 0.095 4.732 4.640 -0.006 0.000 0.259 141 D C 0.671 177.027 176.300 0.094 0.000 1.235 141 D CA -0.282 53.776 54.000 0.096 0.000 0.924 141 D CB 0.693 41.549 40.800 0.093 0.000 1.143 141 D HN -0.102 nan 8.370 nan 0.000 0.529 142 K N 1.782 122.212 120.400 0.051 0.000 2.074 142 K HA -0.173 4.143 4.320 -0.006 0.000 0.209 142 K C 1.400 178.052 176.600 0.087 0.000 1.048 142 K CA 1.208 57.517 56.287 0.035 0.000 0.926 142 K CB 0.190 32.687 32.500 -0.005 0.000 0.713 142 K HN 0.571 nan 8.250 nan 0.000 0.444 143 E N 0.652 120.896 120.200 0.072 0.000 2.031 143 E HA -0.188 4.158 4.350 -0.006 0.000 0.193 143 E C 2.043 178.699 176.600 0.094 0.000 0.994 143 E CA 0.958 57.403 56.400 0.074 0.000 0.800 143 E CB -0.228 29.505 29.700 0.055 0.000 0.752 143 E HN 0.061 nan 8.360 nan 0.000 0.447 144 L N 1.196 122.474 121.223 0.092 0.000 2.042 144 L HA -0.217 4.119 4.340 -0.006 0.000 0.210 144 L C 2.358 179.291 176.870 0.105 0.000 1.076 144 L CA 1.914 56.804 54.840 0.084 0.000 0.749 144 L CB -0.679 41.422 42.059 0.071 0.000 0.893 144 L HN 0.263 nan 8.230 nan 0.000 0.432 145 H N -0.835 118.260 119.070 0.042 0.000 2.387 145 H HA -0.217 4.336 4.556 -0.006 0.000 0.299 145 H C 2.118 177.476 175.328 0.050 0.000 1.099 145 H CA 2.108 58.181 56.048 0.042 0.000 1.315 145 H CB 0.217 29.996 29.762 0.029 0.000 1.380 145 H HN 0.491 nan 8.280 nan 0.000 0.513 146 Q N 1.007 120.941 119.800 0.224 0.000 2.046 146 Q HA -0.072 4.264 4.340 -0.006 0.000 0.200 146 Q C 2.568 178.632 176.000 0.106 0.000 0.975 146 Q CA 1.438 57.339 55.803 0.163 0.000 0.836 146 Q CB -0.147 28.665 28.738 0.123 0.000 0.896 146 Q HN 0.393 nan 8.270 nan 0.000 0.428 147 R N -0.321 120.235 120.500 0.095 0.000 2.096 147 R HA -0.090 4.246 4.340 -0.006 0.000 0.235 147 R C 2.419 178.787 176.300 0.114 0.000 1.127 147 R CA 1.313 57.472 56.100 0.097 0.000 0.968 147 R CB -0.483 29.866 30.300 0.080 0.000 0.861 147 R HN 0.310 nan 8.270 nan 0.000 0.440 148 L N 0.714 121.974 121.223 0.062 0.000 2.017 148 L HA -0.220 4.116 4.340 -0.006 0.000 0.208 148 L C 2.146 179.080 176.870 0.107 0.000 1.073 148 L CA 1.359 56.233 54.840 0.056 0.000 0.745 148 L CB -0.394 41.630 42.059 -0.058 0.000 0.894 148 L HN 0.202 nan 8.230 nan 0.000 0.432 149 N N -0.164 118.555 118.700 0.032 0.000 2.104 149 N HA -0.216 4.520 4.740 -0.006 0.000 0.190 149 N C 1.456 177.019 175.510 0.087 0.000 1.024 149 N CA 1.532 54.609 53.050 0.045 0.000 0.853 149 N CB -0.001 38.516 38.487 0.051 0.000 1.008 149 N HN 0.234 nan 8.380 nan 0.000 0.424 150 D N -0.978 119.487 120.400 0.107 0.000 2.117 150 D HA -0.162 4.474 4.640 -0.006 0.000 0.197 150 D C 1.535 177.905 176.300 0.117 0.000 0.987 150 D CA 0.625 54.683 54.000 0.097 0.000 0.829 150 D CB -0.499 40.362 40.800 0.101 0.000 0.961 150 D HN 0.421 nan 8.370 nan 0.000 0.460 151 W N 2.218 123.518 121.300 -0.000 0.000 2.355 151 W HA -0.119 4.536 4.660 -0.008 0.000 0.309 151 W C 2.457 178.971 176.519 -0.008 0.000 1.206 151 W CA 1.381 58.724 57.345 -0.002 0.000 1.284 151 W CB -0.075 29.384 29.460 -0.002 0.000 1.145 151 W HN -0.176 nan 8.180 nan 0.000 0.502 152 R N 0.246 120.849 120.500 0.172 0.000 2.091 152 R HA -0.166 4.170 4.340 -0.006 0.000 0.238 152 R C 2.169 178.404 176.300 -0.109 0.000 1.136 152 R CA 1.829 57.933 56.100 0.006 0.000 0.959 152 R CB -0.496 29.861 30.300 0.095 0.000 0.856 152 R HN 0.259 nan 8.270 nan 0.000 0.437 153 K N 0.247 120.614 120.400 -0.056 0.000 2.032 153 K HA -0.113 4.203 4.320 -0.006 0.000 0.209 153 K C 2.178 178.706 176.600 -0.120 0.000 1.048 153 K CA 1.471 57.720 56.287 -0.064 0.000 0.927 153 K CB -0.201 32.285 32.500 -0.023 0.000 0.712 153 K HN 0.130 nan 8.250 nan 0.000 0.441 154 A N 1.578 124.297 122.820 -0.169 0.000 1.902 154 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 154 A C 2.127 179.539 177.584 -0.287 0.000 1.181 154 A CA 1.354 53.264 52.037 -0.211 0.000 0.623 154 A CB -0.318 18.542 19.000 -0.234 0.000 0.818 154 A HN 0.209 nan 8.150 nan 0.000 0.443 155 Q N -0.358 119.178 119.800 -0.440 0.000 2.046 155 Q HA -0.107 4.229 4.340 -0.006 0.000 0.200 155 Q C 2.209 178.067 176.000 -0.236 0.000 0.975 155 Q CA 2.077 57.622 55.803 -0.430 0.000 0.836 155 Q CB -1.462 26.909 28.738 -0.613 0.000 0.896 155 Q HN 0.641 nan 8.270 nan 0.000 0.428 156 T N 2.277 116.721 114.554 -0.183 0.000 2.674 156 T HA -0.132 4.214 4.350 -0.006 0.000 0.265 156 T C 1.309 175.953 174.700 -0.093 0.000 1.039 156 T CA 1.552 63.585 62.100 -0.111 0.000 1.150 156 T CB -0.321 68.500 68.868 -0.078 0.000 0.864 156 T HN 0.235 nan 8.240 nan 0.000 0.427 157 D N 0.708 121.052 120.400 -0.093 0.000 2.182 157 D HA -0.104 4.532 4.640 -0.006 0.000 0.201 157 D C 2.088 178.345 176.300 -0.073 0.000 0.986 157 D CA 0.914 54.871 54.000 -0.072 0.000 0.847 157 D CB -0.289 40.472 40.800 -0.064 0.000 0.942 157 D HN 0.553 nan 8.370 nan 0.000 0.467 158 E N 0.399 120.541 120.200 -0.096 0.000 2.077 158 E HA -0.137 4.209 4.350 -0.006 0.000 0.193 158 E C 2.050 178.609 176.600 -0.069 0.000 0.989 158 E CA 0.741 57.091 56.400 -0.085 0.000 0.800 158 E CB 0.248 29.883 29.700 -0.108 0.000 0.746 158 E HN 0.020 nan 8.360 nan 0.000 0.452 159 V N 1.123 120.992 119.914 -0.074 0.000 2.379 159 V HA -0.230 3.886 4.120 -0.006 0.000 0.245 159 V C 2.410 178.477 176.094 -0.045 0.000 1.044 159 V CA 1.298 63.564 62.300 -0.057 0.000 1.036 159 V CB -0.421 31.366 31.823 -0.059 0.000 0.664 159 V HN 0.333 nan 8.190 nan 0.000 0.453 160 L N 0.768 121.964 121.223 -0.046 0.000 2.079 160 L HA -0.200 4.136 4.340 -0.006 0.000 0.210 160 L C 2.502 179.353 176.870 -0.031 0.000 1.081 160 L CA 2.052 56.871 54.840 -0.036 0.000 0.752 160 L CB -0.647 41.391 42.059 -0.035 0.000 0.896 160 L HN 0.578 nan 8.230 nan 0.000 0.433 161 E N -1.023 119.157 120.200 -0.034 0.000 2.489 161 E HA -0.027 4.319 4.350 -0.006 0.000 0.193 161 E C 0.031 176.615 176.600 -0.026 0.000 1.057 161 E CA 0.133 56.516 56.400 -0.028 0.000 0.866 161 E CB 0.006 29.689 29.700 -0.029 0.000 0.916 161 E HN 0.425 nan 8.360 nan 0.000 0.500 162 N N 1.777 120.460 118.700 -0.029 0.000 2.672 162 N HA 0.096 4.833 4.740 -0.006 0.000 0.295 162 N C -1.946 173.549 175.510 -0.025 0.000 1.924 162 N CA -0.749 52.286 53.050 -0.026 0.000 0.851 162 N CB 1.388 39.858 38.487 -0.029 0.000 1.281 162 N HN 0.188 nan 8.380 nan 0.000 0.494 163 P HA -0.065 nan 4.420 nan 0.000 0.219 163 P C 0.033 177.322 177.300 -0.018 0.000 1.150 163 P CA 1.060 64.148 63.100 -0.020 0.000 0.814 163 P CB 0.576 32.266 31.700 -0.018 0.000 0.787 164 D N 0.869 121.259 120.400 -0.016 0.000 2.373 164 D HA 0.136 4.772 4.640 -0.006 0.000 0.227 164 D C -1.237 175.054 176.300 -0.015 0.000 1.091 164 D CA -2.089 51.903 54.000 -0.014 0.000 0.840 164 D CB 1.422 42.215 40.800 -0.012 0.000 1.060 164 D HN 0.075 nan 8.370 nan 0.000 0.502 165 P HA 0.054 nan 4.420 nan 0.000 0.236 165 P C 0.266 177.558 177.300 -0.013 0.000 1.177 165 P CA -0.016 63.075 63.100 -0.015 0.000 0.773 165 P CB 0.746 32.437 31.700 -0.016 0.000 0.878 166 R N 0.378 120.871 120.500 -0.012 0.000 2.738 166 R HA 0.378 4.714 4.340 -0.006 0.000 0.268 166 R C 1.021 177.314 176.300 -0.010 0.000 1.062 166 R CA 0.002 56.096 56.100 -0.011 0.000 1.158 166 R CB -0.040 30.255 30.300 -0.010 0.000 1.046 166 R HN 0.033 nan 8.270 nan 0.000 0.493 167 G N 0.523 109.317 108.800 -0.009 0.000 2.398 167 G HA2 0.322 4.279 3.960 -0.006 0.000 0.246 167 G HA3 0.322 4.279 3.960 -0.006 0.000 0.246 167 G C 0.168 175.063 174.900 -0.008 0.000 1.289 167 G CA -0.156 44.939 45.100 -0.008 0.000 0.869 167 G HN 0.716 nan 8.290 nan 0.000 0.543 168 A N 0.000 122.815 122.820 -0.008 0.000 2.254 168 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 168 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 168 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486