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 1vow_1_L DATA FIRST_RESID 2 DATA SEQUENCE IMPQSRLDVA DNSGAREIMC IRVLNSGIGG KGLTTGGGGN KRYAHVGDII DATA SEQUENCE VASVKDAAPR GAVKAGDVVK AVVVRTSHAI KRADGSTIRF DRNAAVIINN DATA SEQUENCE QGEPRGTRVF GPVARELRDR RFMKIVSLAP EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.182 176.117 0.108 0.000 1.063 2 I CA 0.000 61.375 61.300 0.124 0.000 1.566 2 I CB 0.000 38.112 38.000 0.188 0.000 1.214 3 M N 3.831 123.505 119.600 0.123 0.000 7.127 3 M HA -0.143 4.337 4.480 -0.000 0.000 0.157 3 M C -2.173 174.155 176.300 0.046 0.000 0.623 3 M CA 0.662 56.005 55.300 0.072 0.000 1.296 3 M CB -1.513 31.122 32.600 0.059 0.000 0.547 3 M HN 0.742 nan 8.290 nan 0.000 0.190 4 P HA -0.157 nan 4.420 nan 0.000 0.207 4 P C 1.013 178.326 177.300 0.021 0.000 1.072 4 P CA 1.628 64.742 63.100 0.023 0.000 0.798 4 P CB -0.190 31.520 31.700 0.017 0.000 0.570 5 Q N -0.260 119.550 119.800 0.017 0.000 1.858 5 Q HA -0.149 4.191 4.340 -0.000 0.000 0.240 5 Q C -0.219 175.792 176.000 0.018 0.000 1.014 5 Q CA 1.523 57.336 55.803 0.015 0.000 0.884 5 Q CB -1.355 27.390 28.738 0.012 0.000 0.957 5 Q HN 0.124 nan 8.270 nan 0.000 0.419 6 S N 0.777 116.488 115.700 0.018 0.000 3.024 6 S HA -0.092 4.378 4.470 -0.000 0.000 0.819 6 S C -0.803 173.809 174.600 0.020 0.000 0.863 6 S CA 0.199 58.411 58.200 0.021 0.000 1.423 6 S CB -0.405 62.811 63.200 0.026 0.000 1.032 6 S HN 0.421 nan 8.310 nan 0.000 0.510 7 R N 2.216 122.727 120.500 0.020 0.000 2.357 7 R HA 0.742 5.082 4.340 -0.000 0.000 0.296 7 R C 0.481 176.797 176.300 0.026 0.000 1.052 7 R CA -0.338 55.774 56.100 0.020 0.000 0.988 7 R CB 0.519 30.830 30.300 0.017 0.000 1.025 7 R HN 0.533 nan 8.270 nan 0.000 0.469 8 L N 0.385 121.624 121.223 0.028 0.000 2.218 8 L HA 0.508 4.848 4.340 -0.000 0.000 0.243 8 L C -0.139 176.752 176.870 0.036 0.000 1.132 8 L CA -1.009 53.852 54.840 0.035 0.000 1.052 8 L CB 0.982 43.060 42.059 0.032 0.000 1.599 8 L HN 0.665 nan 8.230 nan 0.000 0.468 9 D N -0.470 119.956 120.400 0.042 0.000 2.720 9 D HA 0.255 4.895 4.640 -0.000 0.000 0.232 9 D C -0.304 176.023 176.300 0.046 0.000 1.173 9 D CA -0.303 53.723 54.000 0.044 0.000 1.082 9 D CB 0.672 41.501 40.800 0.049 0.000 1.235 9 D HN 0.271 nan 8.370 nan 0.000 0.636 10 V N -0.992 118.955 119.914 0.055 0.000 2.644 10 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 10 V C 0.773 176.900 176.094 0.055 0.000 1.058 10 V CA 0.144 62.483 62.300 0.065 0.000 1.228 10 V CB -1.168 30.713 31.823 0.097 0.000 0.861 10 V HN 0.808 nan 8.190 nan 0.000 0.484 11 A N 3.355 126.205 122.820 0.049 0.000 3.453 11 A HA 0.348 4.668 4.320 -0.000 0.000 0.159 11 A C 1.292 178.904 177.584 0.045 0.000 1.974 11 A CA 0.493 52.553 52.037 0.038 0.000 1.121 11 A CB -0.533 18.485 19.000 0.030 0.000 1.879 11 A HN 0.906 nan 8.150 nan 0.000 0.752 12 D N -0.418 120.004 120.400 0.037 0.000 2.403 12 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 12 D C 0.717 177.048 176.300 0.053 0.000 0.995 12 D CA 1.084 55.108 54.000 0.040 0.000 0.928 12 D CB -0.266 40.551 40.800 0.028 0.000 0.887 12 D HN 0.454 nan 8.370 nan 0.000 0.529 13 N N -0.956 117.782 118.700 0.062 0.000 2.741 13 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 13 N C 0.458 175.992 175.510 0.040 0.000 1.112 13 N CA 0.781 53.871 53.050 0.067 0.000 0.750 13 N CB -1.209 37.337 38.487 0.099 0.000 1.119 13 N HN 0.170 nan 8.380 nan 0.000 0.561 14 S N -1.071 114.649 115.700 0.032 0.000 2.329 14 S HA 0.248 4.718 4.470 -0.000 0.000 0.215 14 S C 1.076 175.686 174.600 0.017 0.000 1.031 14 S CA 1.113 59.326 58.200 0.021 0.000 0.985 14 S CB 0.167 63.378 63.200 0.019 0.000 0.917 14 S HN 0.754 nan 8.310 nan 0.000 0.441 15 G N -0.918 107.894 108.800 0.020 0.000 2.646 15 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 15 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 15 G C -0.942 173.970 174.900 0.020 0.000 1.445 15 G CA -0.105 45.005 45.100 0.016 0.000 0.814 15 G HN 0.980 nan 8.290 nan 0.000 0.495 16 A N -0.346 122.486 122.820 0.019 0.000 4.207 16 A HA -0.059 4.261 4.320 -0.000 0.000 0.604 16 A C 0.594 178.194 177.584 0.027 0.000 0.810 16 A CA 1.190 53.239 52.037 0.020 0.000 0.449 16 A CB -0.487 18.523 19.000 0.017 0.000 3.445 16 A HN 1.346 nan 8.150 nan 0.000 0.518 17 R N 0.487 121.003 120.500 0.027 0.000 2.700 17 R HA 0.330 4.670 4.340 -0.000 0.000 0.399 17 R C -0.931 175.385 176.300 0.027 0.000 1.115 17 R CA 0.109 56.228 56.100 0.032 0.000 1.058 17 R CB 0.586 30.907 30.300 0.034 0.000 1.389 17 R HN 0.669 nan 8.270 nan 0.000 0.582 18 E N 1.689 121.903 120.200 0.023 0.000 2.281 18 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 18 E C -0.589 176.023 176.600 0.019 0.000 0.893 18 E CA -0.421 55.991 56.400 0.020 0.000 0.798 18 E CB 1.888 31.598 29.700 0.017 0.000 1.245 18 E HN 0.212 nan 8.360 nan 0.000 0.410 19 I N -2.033 118.549 120.570 0.019 0.000 3.457 19 I HA 0.730 4.900 4.170 -0.000 0.000 0.307 19 I C -0.811 175.315 176.117 0.015 0.000 1.138 19 I CA -1.197 60.113 61.300 0.017 0.000 0.974 19 I CB 1.769 39.780 38.000 0.018 0.000 1.324 19 I HN 0.294 nan 8.210 nan 0.000 0.485 20 M N 1.234 120.842 119.600 0.014 0.000 2.813 20 M HA 0.628 5.108 4.480 -0.000 0.000 0.270 20 M C -1.552 174.755 176.300 0.012 0.000 1.267 20 M CA -0.430 54.878 55.300 0.013 0.000 0.822 20 M CB 2.018 34.625 32.600 0.011 0.000 1.671 20 M HN 1.019 nan 8.290 nan 0.000 0.468 21 C N 0.860 120.167 119.300 0.012 0.000 3.253 21 C HA 0.711 5.171 4.460 -0.000 0.000 0.342 21 C C -0.569 174.429 174.990 0.013 0.000 1.306 21 C CA -0.289 58.736 59.018 0.012 0.000 1.207 21 C CB 1.565 29.312 27.740 0.011 0.000 1.479 21 C HN 0.918 nan 8.230 nan 0.000 0.469 22 I N 0.673 121.251 120.570 0.014 0.000 5.154 22 I HA 0.286 4.456 4.170 -0.000 0.000 0.321 22 I C 0.010 176.136 176.117 0.016 0.000 1.120 22 I CA 0.255 61.564 61.300 0.015 0.000 1.524 22 I CB -0.362 37.646 38.000 0.012 0.000 1.880 22 I HN 0.716 nan 8.210 nan 0.000 0.588 23 R N 1.548 122.056 120.500 0.013 0.000 2.540 23 R HA 0.565 4.905 4.340 -0.000 0.000 0.287 23 R C -1.014 175.292 176.300 0.011 0.000 0.980 23 R CA -0.223 55.885 56.100 0.012 0.000 0.966 23 R CB 2.270 32.575 30.300 0.010 0.000 1.106 23 R HN -0.009 nan 8.270 nan 0.000 0.480 24 V N 5.614 125.535 119.914 0.012 0.000 2.513 24 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 24 V C -1.067 175.031 176.094 0.007 0.000 1.035 24 V CA -0.752 61.553 62.300 0.009 0.000 0.889 24 V CB 1.652 33.482 31.823 0.012 0.000 0.988 24 V HN 0.559 nan 8.190 nan 0.000 0.440 25 L N 5.862 127.087 121.223 0.004 0.000 2.434 25 L HA 0.733 5.073 4.340 -0.000 0.000 0.260 25 L C -1.316 175.558 176.870 0.007 0.000 0.983 25 L CA -0.260 54.584 54.840 0.006 0.000 0.820 25 L CB 2.135 44.197 42.059 0.005 0.000 1.361 25 L HN 0.970 nan 8.230 nan 0.000 0.410 26 N N 0.120 118.827 118.700 0.010 0.000 3.185 26 N HA 0.548 5.288 4.740 -0.000 0.000 0.238 26 N C -0.605 174.913 175.510 0.013 0.000 1.451 26 N CA 0.478 53.537 53.050 0.015 0.000 0.888 26 N CB 1.774 40.276 38.487 0.027 0.000 1.413 26 N HN 0.557 nan 8.380 nan 0.000 0.511 27 S N -1.007 114.700 115.700 0.012 0.000 2.551 27 S HA 0.316 4.786 4.470 -0.000 0.000 0.236 27 S C 0.848 175.451 174.600 0.005 0.000 0.915 27 S CA 0.321 58.526 58.200 0.008 0.000 1.525 27 S CB -0.147 63.055 63.200 0.003 0.000 1.256 27 S HN 1.578 nan 8.310 nan 0.000 0.641 28 G N 1.941 110.745 108.800 0.006 0.000 2.198 28 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 28 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 28 G C -0.106 174.788 174.900 -0.011 0.000 1.042 28 G CA 0.576 45.675 45.100 -0.003 0.000 0.791 28 G HN 0.601 nan 8.290 nan 0.000 0.502 29 I N -1.647 118.917 120.570 -0.011 0.000 3.170 29 I HA 0.754 4.924 4.170 -0.000 0.000 0.312 29 I C 1.324 177.428 176.117 -0.022 0.000 1.085 29 I CA -0.400 60.890 61.300 -0.018 0.000 0.999 29 I CB 1.129 39.120 38.000 -0.016 0.000 1.233 29 I HN 0.124 nan 8.210 nan 0.000 0.467 30 G N -0.217 108.564 108.800 -0.032 0.000 3.377 30 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 30 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 30 G C 0.547 175.422 174.900 -0.041 0.000 1.038 30 G CA 0.256 45.332 45.100 -0.040 0.000 0.809 30 G HN 1.077 nan 8.290 nan 0.000 0.526 31 G N 0.313 109.093 108.800 -0.033 0.000 3.669 31 G HA2 0.061 4.021 3.960 -0.000 0.000 0.230 31 G HA3 0.061 4.021 3.960 -0.000 0.000 0.230 31 G C 0.338 175.223 174.900 -0.026 0.000 2.671 31 G CA 0.202 45.284 45.100 -0.030 0.000 0.975 31 G HN 0.229 nan 8.290 nan 0.000 0.448 32 K N 0.311 120.699 120.400 -0.021 0.000 1.993 32 K HA 0.625 4.945 4.320 -0.000 0.000 0.220 32 K C 1.795 178.386 176.600 -0.014 0.000 1.028 32 K CA 2.524 58.801 56.287 -0.017 0.000 0.994 32 K CB -0.277 32.215 32.500 -0.014 0.000 0.788 32 K HN 0.792 nan 8.250 nan 0.000 0.445 33 G N -1.600 107.193 108.800 -0.011 0.000 3.183 33 G HA2 0.271 4.231 3.960 -0.000 0.000 0.140 33 G HA3 0.271 4.231 3.960 -0.000 0.000 0.140 33 G C -1.459 173.437 174.900 -0.007 0.000 1.209 33 G CA -0.403 44.691 45.100 -0.009 0.000 1.438 33 G HN 0.191 nan 8.290 nan 0.000 0.700 34 L N 1.869 123.089 121.223 -0.005 0.000 2.438 34 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 34 L C 0.005 176.873 176.870 -0.003 0.000 0.972 34 L CA -0.597 54.240 54.840 -0.004 0.000 0.831 34 L CB 2.372 44.429 42.059 -0.003 0.000 1.273 34 L HN 0.884 nan 8.230 nan 0.000 0.405 35 T N -2.273 112.280 114.554 -0.002 0.000 2.654 35 T HA 0.439 4.789 4.350 -0.000 0.000 0.289 35 T C -0.266 174.434 174.700 -0.000 0.000 1.062 35 T CA -0.671 61.428 62.100 -0.002 0.000 1.041 35 T CB 1.901 70.768 68.868 -0.002 0.000 1.417 35 T HN 0.273 nan 8.240 nan 0.000 0.510 36 T N 1.269 115.823 114.554 0.000 0.000 3.281 36 T HA 0.681 5.031 4.350 -0.000 0.000 0.359 36 T C 0.624 175.325 174.700 0.002 0.000 1.459 36 T CA 0.268 62.368 62.100 0.001 0.000 1.114 36 T CB -0.287 68.581 68.868 0.001 0.000 1.162 36 T HN 1.341 nan 8.240 nan 0.000 0.665 37 G N 0.873 109.675 108.800 0.002 0.000 2.217 37 G HA2 0.411 4.371 3.960 -0.000 0.000 0.173 37 G HA3 0.411 4.371 3.960 -0.000 0.000 0.173 37 G C 0.130 175.033 174.900 0.005 0.000 1.324 37 G CA 0.040 45.142 45.100 0.004 0.000 1.225 37 G HN 1.187 nan 8.290 nan 0.000 0.494 38 G N -1.586 107.217 108.800 0.006 0.000 1.929 38 G HA2 0.615 4.575 3.960 -0.000 0.000 0.219 38 G HA3 0.615 4.575 3.960 -0.000 0.000 0.219 38 G C 1.268 176.175 174.900 0.011 0.000 2.200 38 G CA 1.417 46.522 45.100 0.007 0.000 1.552 38 G HN 3.011 nan 8.290 nan 0.000 0.498 39 G N -1.654 107.154 108.800 0.014 0.000 2.358 39 G HA2 0.674 4.634 3.960 -0.000 0.000 0.301 39 G HA3 0.674 4.634 3.960 -0.000 0.000 0.301 39 G C 0.155 175.068 174.900 0.021 0.000 1.539 39 G CA 1.357 46.469 45.100 0.019 0.000 0.893 39 G HN 2.436 nan 8.290 nan 0.000 0.636 40 G N 0.047 108.862 108.800 0.025 0.000 2.767 40 G HA2 0.143 4.103 3.960 -0.000 0.000 0.228 40 G HA3 0.143 4.103 3.960 -0.000 0.000 0.228 40 G C 0.423 175.339 174.900 0.026 0.000 1.271 40 G CA 0.500 45.615 45.100 0.024 0.000 1.029 40 G HN 1.443 nan 8.290 nan 0.000 0.543 41 N N 0.440 119.157 118.700 0.029 0.000 2.434 41 N HA 0.036 4.776 4.740 -0.000 0.000 0.196 41 N C 0.798 176.326 175.510 0.030 0.000 1.183 41 N CA 0.070 53.135 53.050 0.025 0.000 0.849 41 N CB 0.375 38.875 38.487 0.021 0.000 0.992 41 N HN 0.561 nan 8.380 nan 0.000 0.460 42 K N 0.924 121.352 120.400 0.047 0.000 2.948 42 K HA 0.181 4.501 4.320 -0.000 0.000 0.323 42 K C 1.066 177.698 176.600 0.053 0.000 1.015 42 K CA -0.174 56.156 56.287 0.072 0.000 1.117 42 K CB 0.218 32.805 32.500 0.145 0.000 1.264 42 K HN 0.118 nan 8.250 nan 0.000 0.486 43 R N -0.200 120.349 120.500 0.081 0.000 2.544 43 R HA 0.169 4.509 4.340 -0.000 0.000 0.426 43 R C -0.101 176.272 176.300 0.123 0.000 0.943 43 R CA -0.213 55.897 56.100 0.018 0.000 1.162 43 R CB -0.145 30.093 30.300 -0.104 0.000 1.588 43 R HN 0.958 nan 8.270 nan 0.000 0.563 44 Y N -2.713 117.550 120.300 -0.063 0.000 2.494 44 Y HA 0.774 5.324 4.550 -0.000 0.000 0.270 44 Y C -1.416 174.408 175.900 -0.126 0.000 1.701 44 Y CA -1.157 56.904 58.100 -0.065 0.000 1.059 44 Y CB 0.292 38.733 38.460 -0.032 0.000 3.760 44 Y HN 0.011 nan 8.280 nan 0.000 0.272 45 A N -0.217 122.356 122.820 -0.412 0.000 2.566 45 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 45 A C -0.951 176.094 177.584 -0.899 0.000 1.278 45 A CA -0.356 51.354 52.037 -0.544 0.000 0.711 45 A CB 1.069 19.942 19.000 -0.212 0.000 1.332 45 A HN 0.848 nan 8.150 nan 0.000 0.478 46 H N -2.302 116.581 119.070 -0.312 0.000 2.534 46 H HA 0.466 5.022 4.556 -0.000 0.000 0.201 46 H C 0.988 176.218 175.328 -0.162 0.000 1.042 46 H CA 1.898 57.789 56.048 -0.261 0.000 1.315 46 H CB 0.653 30.305 29.762 -0.183 0.000 1.268 46 H HN 0.777 nan 8.280 nan 0.000 0.474 47 V N -1.122 118.816 119.914 0.040 0.000 5.792 47 V HA 0.294 4.414 4.120 -0.000 0.000 0.101 47 V C 0.198 176.283 176.094 -0.015 0.000 1.094 47 V CA 0.760 63.051 62.300 -0.016 0.000 0.923 47 V CB 0.277 32.085 31.823 -0.025 0.000 1.282 47 V HN 0.468 nan 8.190 nan 0.000 0.679 48 G N 2.122 110.920 108.800 -0.002 0.000 3.636 48 G HA2 0.484 4.444 3.960 -0.000 0.000 0.260 48 G HA3 0.484 4.444 3.960 -0.000 0.000 0.260 48 G C -0.643 174.261 174.900 0.007 0.000 1.014 48 G CA 0.217 45.317 45.100 0.001 0.000 1.797 48 G HN 0.585 nan 8.290 nan 0.000 0.637 49 D N -0.143 120.261 120.400 0.007 0.000 2.560 49 D HA 0.457 5.097 4.640 -0.000 0.000 0.277 49 D C 1.393 177.694 176.300 0.001 0.000 1.194 49 D CA -0.742 53.266 54.000 0.013 0.000 1.092 49 D CB 0.982 41.790 40.800 0.013 0.000 1.169 49 D HN -0.050 nan 8.370 nan 0.000 0.607 50 I N -0.252 120.319 120.570 0.001 0.000 3.098 50 I HA 0.131 4.301 4.170 -0.000 0.000 0.241 50 I C 0.179 176.293 176.117 -0.004 0.000 1.081 50 I CA 0.253 61.552 61.300 -0.002 0.000 1.487 50 I CB -0.492 37.508 38.000 0.000 0.000 1.366 50 I HN 0.291 nan 8.210 nan 0.000 0.463 51 I N 2.570 123.138 120.570 -0.004 0.000 8.325 51 I HA -0.171 3.999 4.170 -0.000 0.000 0.126 51 I C -0.039 176.078 176.117 0.000 0.000 1.788 51 I CA 0.029 61.327 61.300 -0.004 0.000 2.146 51 I CB -1.879 36.116 38.000 -0.008 0.000 3.690 51 I HN -0.132 nan 8.210 nan 0.000 0.201 52 V N 6.399 126.315 119.914 0.003 0.000 2.415 52 V HA 0.244 4.364 4.120 -0.000 0.000 0.252 52 V C 1.352 177.449 176.094 0.005 0.000 1.043 52 V CA 0.445 62.747 62.300 0.004 0.000 1.149 52 V CB 0.249 32.075 31.823 0.005 0.000 1.143 52 V HN 0.843 nan 8.190 nan 0.000 0.478 53 A N 4.504 127.327 122.820 0.005 0.000 2.354 53 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 53 A C 0.720 178.308 177.584 0.007 0.000 1.109 53 A CA -0.379 51.661 52.037 0.006 0.000 0.800 53 A CB 0.398 19.401 19.000 0.005 0.000 1.045 53 A HN 0.703 nan 8.150 nan 0.000 0.489 54 S N 1.669 117.374 115.700 0.008 0.000 2.498 54 S HA 0.173 4.643 4.470 -0.000 0.000 0.281 54 S C 1.508 176.113 174.600 0.008 0.000 1.265 54 S CA -0.641 57.564 58.200 0.008 0.000 1.071 54 S CB 1.024 64.229 63.200 0.009 0.000 0.894 54 S HN 0.513 nan 8.310 nan 0.000 0.491 55 V N 3.767 123.685 119.914 0.007 0.000 2.261 55 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 55 V C 2.329 178.428 176.094 0.009 0.000 1.047 55 V CA 1.955 64.260 62.300 0.008 0.000 1.015 55 V CB -0.849 30.978 31.823 0.007 0.000 0.642 55 V HN 1.066 nan 8.190 nan 0.000 0.446 56 K N -0.190 120.215 120.400 0.008 0.000 11.155 56 K HA -0.312 4.008 4.320 -0.000 0.000 0.529 56 K C 0.927 177.533 176.600 0.009 0.000 0.388 56 K CA 2.578 58.870 56.287 0.009 0.000 1.934 56 K CB -1.982 30.524 32.500 0.010 0.000 0.783 56 K HN 0.734 nan 8.250 nan 0.000 1.245 57 D N 0.348 120.754 120.400 0.010 0.000 2.252 57 D HA 0.520 5.160 4.640 -0.000 0.000 0.289 57 D C 0.685 176.991 176.300 0.009 0.000 1.161 57 D CA 0.365 54.371 54.000 0.010 0.000 1.060 57 D CB 0.202 41.010 40.800 0.012 0.000 1.143 57 D HN 0.665 nan 8.370 nan 0.000 0.519 58 A N -1.514 121.312 122.820 0.010 0.000 2.410 58 A HA 0.594 4.914 4.320 -0.000 0.000 0.300 58 A C -1.762 175.828 177.584 0.010 0.000 1.077 58 A CA -0.233 51.810 52.037 0.009 0.000 0.610 58 A CB 0.544 19.548 19.000 0.007 0.000 1.371 58 A HN 0.887 nan 8.150 nan 0.000 0.510 59 A N -0.164 122.661 122.820 0.009 0.000 2.350 59 A HA 0.868 5.188 4.320 -0.000 0.000 0.318 59 A C -1.770 175.818 177.584 0.007 0.000 1.132 59 A CA -1.373 50.670 52.037 0.009 0.000 0.811 59 A CB -0.047 18.958 19.000 0.009 0.000 1.313 59 A HN 0.532 nan 8.150 nan 0.000 0.454 60 P HA -0.108 nan 4.420 nan 0.000 0.207 60 P C 0.035 177.337 177.300 0.003 0.000 0.954 60 P CA 1.286 64.388 63.100 0.004 0.000 0.990 60 P CB 0.103 31.804 31.700 0.002 0.000 0.721 61 R N -2.991 117.511 120.500 0.003 0.000 3.090 61 R HA 0.440 4.780 4.340 -0.000 0.000 0.264 61 R C -0.091 176.210 176.300 0.002 0.000 1.380 61 R CA 0.494 56.595 56.100 0.002 0.000 0.952 61 R CB 0.185 30.486 30.300 0.002 0.000 1.428 61 R HN 0.382 nan 8.270 nan 0.000 0.371 62 G N 0.041 108.842 108.800 0.002 0.000 2.509 62 G HA2 0.428 4.388 3.960 -0.000 0.000 0.175 62 G HA3 0.428 4.388 3.960 -0.000 0.000 0.175 62 G C 0.346 175.247 174.900 0.002 0.000 1.539 62 G CA 0.501 45.602 45.100 0.002 0.000 0.665 62 G HN 0.726 nan 8.290 nan 0.000 1.105 63 A N -0.656 122.166 122.820 0.003 0.000 2.408 63 A HA 0.507 4.827 4.320 -0.000 0.000 0.195 63 A C -0.485 177.101 177.584 0.003 0.000 2.215 63 A CA 0.363 52.401 52.037 0.003 0.000 1.224 63 A CB 0.165 19.167 19.000 0.003 0.000 0.924 63 A HN 0.637 nan 8.150 nan 0.000 0.450 64 V N 2.314 122.230 119.914 0.004 0.000 2.604 64 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 64 V C -0.101 175.996 176.094 0.004 0.000 1.043 64 V CA -1.014 61.289 62.300 0.005 0.000 0.888 64 V CB 1.898 33.725 31.823 0.006 0.000 0.995 64 V HN 0.330 nan 8.190 nan 0.000 0.429 65 K N 1.877 122.280 120.400 0.004 0.000 2.583 65 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 65 K C 0.912 177.514 176.600 0.004 0.000 1.037 65 K CA 0.140 56.430 56.287 0.004 0.000 0.996 65 K CB 0.782 33.284 32.500 0.003 0.000 1.307 65 K HN 0.667 nan 8.250 nan 0.000 0.502 66 A N 0.088 122.910 122.820 0.004 0.000 2.250 66 A HA 0.169 4.489 4.320 -0.000 0.000 0.222 66 A C 2.003 179.590 177.584 0.005 0.000 1.768 66 A CA 1.095 53.134 52.037 0.005 0.000 0.660 66 A CB -1.382 17.620 19.000 0.004 0.000 1.318 66 A HN 0.646 nan 8.150 nan 0.000 0.527 67 G N -1.157 107.646 108.800 0.004 0.000 2.448 67 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 67 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 67 G C 0.752 175.655 174.900 0.005 0.000 1.127 67 G CA 1.750 46.853 45.100 0.005 0.000 0.766 67 G HN 0.714 nan 8.290 nan 0.000 0.552 68 D N -1.108 119.295 120.400 0.004 0.000 4.541 68 D HA -0.341 4.299 4.640 -0.000 0.000 0.246 68 D C 0.849 177.151 176.300 0.004 0.000 0.855 68 D CA 4.148 58.151 54.000 0.004 0.000 1.958 68 D CB -1.334 39.469 40.800 0.005 0.000 1.116 68 D HN 1.612 nan 8.370 nan 0.000 0.413 69 V N -2.996 116.921 119.914 0.004 0.000 3.619 69 V HA 0.131 4.251 4.120 -0.000 0.000 0.515 69 V C -0.411 175.685 176.094 0.004 0.000 0.682 69 V CA 0.775 63.077 62.300 0.004 0.000 2.068 69 V CB -1.309 30.516 31.823 0.004 0.000 2.485 69 V HN 1.391 nan 8.190 nan 0.000 0.512 70 V N 3.960 123.876 119.914 0.004 0.000 3.121 70 V HA 0.458 4.578 4.120 -0.000 0.000 0.263 70 V C -0.018 176.078 176.094 0.003 0.000 1.795 70 V CA -0.378 61.924 62.300 0.003 0.000 0.979 70 V CB 1.832 33.657 31.823 0.003 0.000 1.335 70 V HN 1.652 nan 8.190 nan 0.000 0.462 71 K N 3.617 124.019 120.400 0.003 0.000 2.095 71 K HA 0.632 4.952 4.320 -0.000 0.000 0.258 71 K C 0.315 176.917 176.600 0.002 0.000 1.120 71 K CA 0.585 56.873 56.287 0.002 0.000 1.026 71 K CB 0.331 32.832 32.500 0.002 0.000 1.256 71 K HN 1.030 nan 8.250 nan 0.000 0.360 72 A N 3.020 125.842 122.820 0.003 0.000 2.267 72 A HA 0.437 4.757 4.320 -0.000 0.000 0.276 72 A C 0.234 177.819 177.584 0.001 0.000 1.336 72 A CA -0.014 52.024 52.037 0.003 0.000 0.815 72 A CB 0.283 19.286 19.000 0.005 0.000 1.256 72 A HN 0.601 nan 8.150 nan 0.000 0.512 73 V N -3.886 116.028 119.914 0.000 0.000 3.149 73 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 73 V C 0.022 176.113 176.094 -0.005 0.000 1.353 73 V CA 0.110 62.409 62.300 -0.003 0.000 1.040 73 V CB 0.713 32.534 31.823 -0.003 0.000 1.136 73 V HN 1.731 nan 8.190 nan 0.000 0.477 74 V N -3.193 116.715 119.914 -0.011 0.000 3.087 74 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 74 V C 0.057 176.135 176.094 -0.027 0.000 1.333 74 V CA 0.320 62.609 62.300 -0.018 0.000 1.054 74 V CB 0.887 32.696 31.823 -0.023 0.000 1.123 74 V HN 0.925 nan 8.190 nan 0.000 0.473 75 V N -1.607 118.279 119.914 -0.046 0.000 4.491 75 V HA 0.546 4.666 4.120 -0.000 0.000 0.164 75 V C 0.492 176.525 176.094 -0.101 0.000 1.146 75 V CA -0.062 62.196 62.300 -0.070 0.000 1.322 75 V CB 0.510 32.281 31.823 -0.088 0.000 1.741 75 V HN 0.856 nan 8.190 nan 0.000 0.542 76 R N -0.543 119.867 120.500 -0.149 0.000 3.029 76 R HA 0.745 5.085 4.340 -0.000 0.000 0.239 76 R C -0.183 176.047 176.300 -0.117 0.000 1.351 76 R CA 0.152 56.143 56.100 -0.181 0.000 1.052 76 R CB 1.641 31.715 30.300 -0.376 0.000 1.354 76 R HN 0.479 nan 8.270 nan 0.000 0.499 77 T N -1.939 112.564 114.554 -0.085 0.000 2.544 77 T HA 0.350 4.700 4.350 -0.000 0.000 0.244 77 T C -0.965 173.763 174.700 0.047 0.000 0.829 77 T CA -0.203 61.892 62.100 -0.008 0.000 1.210 77 T CB 0.774 69.644 68.868 0.003 0.000 1.487 77 T HN 0.353 nan 8.240 nan 0.000 0.488 78 S N 0.611 116.374 115.700 0.105 0.000 2.631 78 S HA 0.278 4.748 4.470 -0.000 0.000 0.159 78 S C -1.387 173.325 174.600 0.186 0.000 0.896 78 S CA -0.356 57.922 58.200 0.129 0.000 1.022 78 S CB -0.836 62.426 63.200 0.104 0.000 1.722 78 S HN 0.767 nan 8.310 nan 0.000 0.520 79 H N 1.142 120.272 119.070 0.099 0.000 3.163 79 H HA 0.519 5.075 4.556 -0.000 0.000 0.322 79 H C -0.242 175.179 175.328 0.155 0.000 1.047 79 H CA 0.150 56.286 56.048 0.145 0.000 1.418 79 H CB 1.268 31.176 29.762 0.244 0.000 2.016 79 H HN 0.999 nan 8.280 nan 0.000 0.454 80 A N 3.397 126.398 122.820 0.302 0.000 6.560 80 A HA -0.042 4.278 4.320 -0.000 0.000 0.337 80 A C -0.185 177.462 177.584 0.105 0.000 1.915 80 A CA 0.406 52.531 52.037 0.146 0.000 0.634 80 A CB -0.821 18.220 19.000 0.068 0.000 1.742 80 A HN 1.348 nan 8.150 nan 0.000 0.412 81 I N -1.730 118.885 120.570 0.075 0.000 8.883 81 I HA -0.138 4.032 4.170 -0.000 0.000 0.126 81 I C 0.096 176.245 176.117 0.052 0.000 1.864 81 I CA 1.478 62.809 61.300 0.053 0.000 2.038 81 I CB -1.319 36.706 38.000 0.042 0.000 3.914 81 I HN 0.993 nan 8.210 nan 0.000 0.169 82 K N 4.115 124.537 120.400 0.038 0.000 2.477 82 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 82 K C 0.542 177.156 176.600 0.024 0.000 0.952 82 K CA -0.997 55.311 56.287 0.035 0.000 0.826 82 K CB 2.105 34.625 32.500 0.033 0.000 1.331 82 K HN 0.641 nan 8.250 nan 0.000 0.437 83 R N 1.127 121.640 120.500 0.023 0.000 2.366 83 R HA 0.072 4.412 4.340 -0.000 0.000 0.201 83 R C 0.796 177.101 176.300 0.008 0.000 1.057 83 R CA 1.332 57.441 56.100 0.014 0.000 1.086 83 R CB -0.515 29.794 30.300 0.015 0.000 0.914 83 R HN 0.778 nan 8.270 nan 0.000 0.476 84 A N 0.010 122.836 122.820 0.010 0.000 3.292 84 A HA -0.333 3.987 4.320 -0.000 0.000 0.241 84 A C 1.201 178.788 177.584 0.005 0.000 0.569 84 A CA 1.610 53.651 52.037 0.006 0.000 1.149 84 A CB -2.192 16.809 19.000 0.002 0.000 1.321 84 A HN 0.594 nan 8.150 nan 0.000 0.679 85 D N 1.128 121.530 120.400 0.005 0.000 2.948 85 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 85 D C 1.362 177.665 176.300 0.006 0.000 1.198 85 D CA 1.459 55.462 54.000 0.004 0.000 0.926 85 D CB -1.403 39.399 40.800 0.002 0.000 1.151 85 D HN 1.586 nan 8.370 nan 0.000 0.441 86 G N 0.660 109.464 108.800 0.007 0.000 2.321 86 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 86 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 86 G C 0.385 175.291 174.900 0.010 0.000 1.018 86 G CA 0.943 46.048 45.100 0.008 0.000 0.855 86 G HN 0.568 nan 8.290 nan 0.000 0.507 87 S N -2.144 113.564 115.700 0.012 0.000 2.843 87 S HA 0.908 5.378 4.470 -0.000 0.000 0.301 87 S C 0.005 174.617 174.600 0.021 0.000 1.206 87 S CA 1.040 59.249 58.200 0.015 0.000 0.875 87 S CB 1.523 64.730 63.200 0.012 0.000 1.248 87 S HN 1.547 nan 8.310 nan 0.000 0.555 88 T N -0.747 113.823 114.554 0.026 0.000 2.778 88 T HA 0.761 5.111 4.350 -0.000 0.000 0.293 88 T C -1.379 173.348 174.700 0.045 0.000 1.144 88 T CA -0.678 61.444 62.100 0.037 0.000 1.010 88 T CB 0.962 69.857 68.868 0.044 0.000 1.325 88 T HN 0.544 nan 8.240 nan 0.000 0.515 89 I N 0.800 121.408 120.570 0.064 0.000 2.576 89 I HA 0.619 4.789 4.170 -0.000 0.000 0.279 89 I C -0.776 175.425 176.117 0.141 0.000 1.114 89 I CA -0.538 60.817 61.300 0.091 0.000 1.076 89 I CB 1.599 39.644 38.000 0.074 0.000 1.212 89 I HN 0.573 nan 8.210 nan 0.000 0.472 90 R N 4.098 124.705 120.500 0.178 0.000 2.629 90 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 90 R C -1.701 174.783 176.300 0.308 0.000 1.051 90 R CA -0.489 55.764 56.100 0.255 0.000 0.895 90 R CB 1.593 31.988 30.300 0.158 0.000 1.246 90 R HN 0.153 nan 8.270 nan 0.000 0.459 91 F N 0.513 120.467 119.950 0.007 0.000 2.355 91 F HA 0.483 5.010 4.527 -0.000 0.000 0.340 91 F C 0.433 176.235 175.800 0.004 0.000 1.067 91 F CA -0.210 57.791 58.000 0.001 0.000 1.116 91 F CB 0.983 39.982 39.000 -0.001 0.000 1.582 91 F HN 0.417 nan 8.300 nan 0.000 0.512 92 D N -0.220 120.314 120.400 0.224 0.000 3.404 92 D HA 0.209 4.849 4.640 -0.000 0.000 0.329 92 D C 0.442 176.813 176.300 0.119 0.000 1.421 92 D CA 0.155 54.224 54.000 0.115 0.000 0.742 92 D CB 1.139 41.967 40.800 0.047 0.000 1.290 92 D HN 0.478 nan 8.370 nan 0.000 0.600 93 R N 0.032 120.638 120.500 0.177 0.000 4.982 93 R HA 0.017 4.357 4.340 -0.000 0.000 0.042 93 R C -0.699 175.670 176.300 0.116 0.000 0.779 93 R CA 0.401 56.585 56.100 0.139 0.000 1.886 93 R CB 0.012 30.401 30.300 0.148 0.000 1.254 93 R HN 0.114 nan 8.270 nan 0.000 0.432 94 N N -1.096 117.702 118.700 0.163 0.000 6.841 94 N HA -0.189 4.551 4.740 -0.000 0.000 0.420 94 N C -1.014 174.497 175.510 0.002 0.000 0.944 94 N CA 0.737 53.770 53.050 -0.028 0.000 1.444 94 N CB -0.817 37.604 38.487 -0.110 0.000 0.807 94 N HN 0.531 nan 8.380 nan 0.000 0.332 95 A N -1.266 121.529 122.820 -0.043 0.000 2.985 95 A HA 0.956 5.276 4.320 -0.000 0.000 0.248 95 A C 0.273 177.847 177.584 -0.017 0.000 1.195 95 A CA 0.481 52.511 52.037 -0.012 0.000 0.798 95 A CB 0.568 19.564 19.000 -0.007 0.000 1.376 95 A HN 1.141 nan 8.150 nan 0.000 0.574 96 A N -2.447 120.370 122.820 -0.005 0.000 1.865 96 A HA 0.611 4.931 4.320 -0.000 0.000 0.204 96 A C 0.304 177.887 177.584 -0.001 0.000 1.791 96 A CA 0.995 53.030 52.037 -0.004 0.000 1.067 96 A CB -0.527 18.475 19.000 0.005 0.000 1.069 96 A HN 2.052 nan 8.150 nan 0.000 0.556 97 V N 0.043 119.962 119.914 0.008 0.000 3.547 97 V HA -0.191 3.929 4.120 -0.000 0.000 0.507 97 V C -0.045 176.055 176.094 0.010 0.000 0.682 97 V CA 0.597 62.904 62.300 0.013 0.000 2.059 97 V CB -0.771 31.058 31.823 0.009 0.000 2.485 97 V HN 0.930 nan 8.190 nan 0.000 0.509 98 I N 4.893 125.470 120.570 0.013 0.000 2.337 98 I HA 0.608 4.778 4.170 -0.000 0.000 0.291 98 I C -0.093 176.028 176.117 0.006 0.000 1.046 98 I CA -0.147 61.159 61.300 0.009 0.000 1.324 98 I CB 0.223 38.230 38.000 0.011 0.000 1.409 98 I HN 0.536 nan 8.210 nan 0.000 0.494 99 I N 7.120 127.692 120.570 0.003 0.000 2.517 99 I HA 0.220 4.390 4.170 -0.000 0.000 0.280 99 I C -0.453 175.663 176.117 -0.001 0.000 1.061 99 I CA -0.812 60.488 61.300 0.000 0.000 1.091 99 I CB 1.188 39.187 38.000 -0.001 0.000 1.205 99 I HN 0.579 nan 8.210 nan 0.000 0.459 100 N N 4.588 123.287 118.700 -0.002 0.000 1.903 100 N HA -0.219 4.521 4.740 -0.000 0.000 0.309 100 N C 1.291 176.799 175.510 -0.004 0.000 1.241 100 N CA 0.481 53.529 53.050 -0.003 0.000 0.802 100 N CB 0.251 38.735 38.487 -0.005 0.000 1.026 100 N HN 0.608 nan 8.380 nan 0.000 0.492 101 N N 1.757 120.455 118.700 -0.003 0.000 2.091 101 N HA -0.305 4.435 4.740 -0.000 0.000 0.193 101 N C 1.497 177.004 175.510 -0.004 0.000 1.021 101 N CA 1.916 54.964 53.050 -0.002 0.000 0.862 101 N CB 0.050 38.536 38.487 -0.001 0.000 1.018 101 N HN 0.755 nan 8.380 nan 0.000 0.429 102 Q N 0.056 119.853 119.800 -0.005 0.000 2.167 102 Q HA 0.021 4.361 4.340 -0.000 0.000 0.202 102 Q C 0.687 176.681 176.000 -0.010 0.000 0.970 102 Q CA 2.051 57.849 55.803 -0.007 0.000 0.855 102 Q CB -0.523 28.211 28.738 -0.008 0.000 0.911 102 Q HN 0.348 nan 8.270 nan 0.000 0.438 103 G N 0.096 108.890 108.800 -0.010 0.000 2.462 103 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.124 103 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.124 103 G C -0.722 174.168 174.900 -0.017 0.000 1.062 103 G CA -0.052 45.040 45.100 -0.014 0.000 0.764 103 G HN 0.341 nan 8.290 nan 0.000 0.485 104 E N 0.875 121.067 120.200 -0.013 0.000 3.406 104 E HA 0.402 4.752 4.350 -0.000 0.000 0.210 104 E C -2.312 174.282 176.600 -0.010 0.000 1.167 104 E CA -2.204 54.188 56.400 -0.014 0.000 1.132 104 E CB 0.743 30.436 29.700 -0.012 0.000 1.309 104 E HN 0.132 nan 8.360 nan 0.000 0.424 105 P HA -0.178 nan 4.420 nan 0.000 0.214 105 P C -0.705 176.596 177.300 0.001 0.000 0.970 105 P CA 0.385 63.482 63.100 -0.004 0.000 1.047 105 P CB -0.178 31.519 31.700 -0.006 0.000 1.015 106 R N 3.764 124.266 120.500 0.003 0.000 2.387 106 R HA 0.322 4.662 4.340 -0.000 0.000 0.321 106 R C 0.531 176.837 176.300 0.011 0.000 1.174 106 R CA 0.026 56.130 56.100 0.006 0.000 1.002 106 R CB -0.869 29.434 30.300 0.006 0.000 1.028 106 R HN 0.396 nan 8.270 nan 0.000 0.482 107 G N 2.624 111.432 108.800 0.013 0.000 3.102 107 G HA2 0.163 4.123 3.960 -0.000 0.000 0.345 107 G HA3 0.163 4.123 3.960 -0.000 0.000 0.345 107 G C 0.379 175.293 174.900 0.023 0.000 1.200 107 G CA -0.482 44.630 45.100 0.021 0.000 1.163 107 G HN 0.638 nan 8.290 nan 0.000 0.465 108 T N 0.866 115.435 114.554 0.024 0.000 2.639 108 T HA -0.012 4.338 4.350 -0.000 0.000 0.261 108 T C 1.277 175.995 174.700 0.030 0.000 1.053 108 T CA 0.814 62.928 62.100 0.023 0.000 1.158 108 T CB 0.061 68.941 68.868 0.021 0.000 0.863 108 T HN 0.452 nan 8.240 nan 0.000 0.413 109 R N 0.756 121.281 120.500 0.042 0.000 3.066 109 R HA 0.276 4.616 4.340 -0.000 0.000 0.201 109 R C -1.073 175.281 176.300 0.090 0.000 1.606 109 R CA -0.159 55.975 56.100 0.056 0.000 1.062 109 R CB 0.438 30.763 30.300 0.043 0.000 1.545 109 R HN 0.205 nan 8.270 nan 0.000 0.543 110 V N 3.618 123.584 119.914 0.087 0.000 2.843 110 V HA 0.099 4.219 4.120 -0.000 0.000 0.305 110 V C -0.700 175.503 176.094 0.182 0.000 1.120 110 V CA 0.867 63.230 62.300 0.106 0.000 1.254 110 V CB 0.398 32.258 31.823 0.061 0.000 0.901 110 V HN 0.452 nan 8.190 nan 0.000 0.503 111 F N 6.698 126.661 119.950 0.021 0.000 2.547 111 F HA 0.835 5.362 4.527 -0.000 0.000 0.316 111 F C 0.116 175.935 175.800 0.032 0.000 1.121 111 F CA 0.186 58.200 58.000 0.024 0.000 0.911 111 F CB 1.365 40.377 39.000 0.020 0.000 1.179 111 F HN 1.292 nan 8.300 nan 0.000 0.443 112 G N 5.092 113.491 108.800 -0.669 0.000 2.603 112 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 112 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 112 G C -3.278 171.494 174.900 -0.214 0.000 1.286 112 G CA -0.790 43.929 45.100 -0.635 0.000 0.871 112 G HN 0.609 nan 8.290 nan 0.000 0.568 113 P HA 0.426 nan 4.420 nan 0.000 0.269 113 P C 0.678 177.992 177.300 0.023 0.000 1.215 113 P CA 0.737 63.836 63.100 -0.002 0.000 0.780 113 P CB 1.307 33.045 31.700 0.063 0.000 0.898 114 V N -0.864 119.059 119.914 0.015 0.000 4.114 114 V HA 0.947 5.067 4.120 -0.000 0.000 0.293 114 V C -0.250 175.819 176.094 -0.041 0.000 1.371 114 V CA -0.978 61.305 62.300 -0.028 0.000 0.929 114 V CB 0.572 32.380 31.823 -0.024 0.000 1.281 114 V HN 0.691 nan 8.190 nan 0.000 0.468 115 A N -0.560 122.217 122.820 -0.071 0.000 2.354 115 A HA 0.881 5.201 4.320 -0.000 0.000 0.321 115 A C 0.383 177.938 177.584 -0.049 0.000 1.125 115 A CA -0.500 51.493 52.037 -0.073 0.000 0.799 115 A CB 1.814 20.744 19.000 -0.117 0.000 1.293 115 A HN 0.854 nan 8.150 nan 0.000 0.452 116 R N -0.493 119.983 120.500 -0.040 0.000 2.307 116 R HA 0.155 4.495 4.340 -0.000 0.000 0.200 116 R C 0.524 176.788 176.300 -0.060 0.000 0.893 116 R CA 0.686 56.754 56.100 -0.053 0.000 1.042 116 R CB 0.320 30.599 30.300 -0.035 0.000 1.059 116 R HN 0.708 nan 8.270 nan 0.000 0.530 117 E N 0.268 120.441 120.200 -0.045 0.000 2.502 117 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 117 E C 0.042 176.621 176.600 -0.035 0.000 1.062 117 E CA 0.313 56.690 56.400 -0.038 0.000 0.867 117 E CB 0.290 29.972 29.700 -0.028 0.000 0.888 117 E HN 0.319 nan 8.360 nan 0.000 0.510 118 L N 1.604 122.805 121.223 -0.037 0.000 2.865 118 L HA 0.191 4.531 4.340 -0.000 0.000 0.233 118 L C 0.510 177.380 176.870 0.000 0.000 1.320 118 L CA -0.138 54.703 54.840 0.001 0.000 1.225 118 L CB 0.057 42.119 42.059 0.005 0.000 1.542 118 L HN -0.171 nan 8.230 nan 0.000 0.432 119 R N -0.070 120.406 120.500 -0.039 0.000 2.570 119 R HA 0.229 4.569 4.340 -0.000 0.000 0.246 119 R C -0.774 175.520 176.300 -0.010 0.000 1.417 119 R CA 0.101 56.108 56.100 -0.155 0.000 1.525 119 R CB -0.233 29.869 30.300 -0.329 0.000 1.403 119 R HN 0.089 nan 8.270 nan 0.000 0.754 120 D N -1.104 119.360 120.400 0.107 0.000 3.321 120 D HA 0.057 4.697 4.640 -0.000 0.000 0.516 120 D C 0.146 176.485 176.300 0.065 0.000 0.678 120 D CA -0.166 53.880 54.000 0.076 0.000 1.004 120 D CB 0.242 41.049 40.800 0.013 0.000 1.598 120 D HN 0.081 nan 8.370 nan 0.000 0.266 121 R N 1.411 121.965 120.500 0.090 0.000 2.586 121 R HA 0.218 4.558 4.340 -0.000 0.000 0.306 121 R C -0.009 176.331 176.300 0.066 0.000 1.079 121 R CA -0.320 55.809 56.100 0.048 0.000 1.083 121 R CB -0.500 29.821 30.300 0.034 0.000 1.306 121 R HN -0.008 nan 8.270 nan 0.000 0.567 122 R N 0.624 121.178 120.500 0.090 0.000 3.188 122 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 122 R C 0.464 176.714 176.300 -0.083 0.000 0.918 122 R CA 0.558 56.643 56.100 -0.025 0.000 0.629 122 R CB -2.457 27.805 30.300 -0.063 0.000 1.087 122 R HN 0.408 nan 8.270 nan 0.000 0.462 123 F N -0.671 119.266 119.950 -0.022 0.000 2.043 123 F HA -0.364 4.163 4.527 0.000 0.000 0.297 123 F C 2.019 177.810 175.800 -0.015 0.000 1.118 123 F CA 1.321 59.309 58.000 -0.020 0.000 1.202 123 F CB -0.465 38.524 39.000 -0.019 0.000 0.965 123 F HN 0.211 nan 8.300 nan 0.000 0.482 124 M N -0.158 118.848 119.600 -0.990 0.000 7.307 124 M HA -0.423 4.057 4.480 -0.000 0.000 0.276 124 M C 1.442 177.653 176.300 -0.148 0.000 0.480 124 M CA 2.640 57.580 55.300 -0.601 0.000 1.309 124 M CB -1.981 30.402 32.600 -0.361 0.000 0.434 124 M HN 0.434 nan 8.290 nan 0.000 0.371 125 K N 1.376 121.741 120.400 -0.058 0.000 2.417 125 K HA 0.468 4.788 4.320 -0.000 0.000 0.196 125 K C 0.187 176.828 176.600 0.070 0.000 1.023 125 K CA 0.149 56.445 56.287 0.015 0.000 1.122 125 K CB -0.009 32.488 32.500 -0.004 0.000 0.850 125 K HN 0.492 nan 8.250 nan 0.000 0.521 126 I N 0.794 121.441 120.570 0.129 0.000 2.428 126 I HA 0.135 4.305 4.170 -0.000 0.000 0.296 126 I C -0.397 175.859 176.117 0.232 0.000 0.985 126 I CA -1.169 60.223 61.300 0.153 0.000 1.260 126 I CB 1.704 39.803 38.000 0.165 0.000 1.389 126 I HN -0.276 nan 8.210 nan 0.000 0.484 127 V N 4.930 124.913 119.914 0.115 0.000 3.865 127 V HA -0.243 3.877 4.120 -0.000 0.000 0.463 127 V C 0.371 176.528 176.094 0.104 0.000 0.682 127 V CA 0.875 63.212 62.300 0.063 0.000 1.913 127 V CB -1.713 30.084 31.823 -0.044 0.000 2.326 127 V HN 1.081 nan 8.190 nan 0.000 0.496 128 S N 1.807 117.549 115.700 0.070 0.000 5.768 128 S HA 0.208 4.678 4.470 -0.000 0.000 0.129 128 S C 0.401 175.029 174.600 0.047 0.000 1.124 128 S CA 0.292 58.532 58.200 0.068 0.000 1.411 128 S CB -0.059 63.187 63.200 0.077 0.000 1.995 128 S HN 0.462 nan 8.310 nan 0.000 0.565 129 L N 2.576 123.828 121.223 0.047 0.000 2.653 129 L HA 0.534 4.874 4.340 -0.000 0.000 0.231 129 L C 0.735 177.632 176.870 0.045 0.000 1.153 129 L CA 0.179 55.046 54.840 0.045 0.000 0.933 129 L CB -0.496 41.591 42.059 0.047 0.000 1.175 129 L HN 0.399 nan 8.230 nan 0.000 0.473 130 A N 0.583 123.425 122.820 0.037 0.000 2.513 130 A HA 0.248 4.568 4.320 -0.000 0.000 0.274 130 A C -1.412 176.187 177.584 0.025 0.000 1.115 130 A CA -0.656 51.396 52.037 0.025 0.000 0.792 130 A CB -0.452 18.554 19.000 0.011 0.000 1.053 130 A HN 0.145 nan 8.150 nan 0.000 0.515 131 P HA -0.099 nan 4.420 nan 0.000 0.207 131 P C 0.061 177.371 177.300 0.017 0.000 0.993 131 P CA 0.720 63.841 63.100 0.035 0.000 0.885 131 P CB 0.042 31.762 31.700 0.033 0.000 0.600 132 E N -0.057 120.145 120.200 0.003 0.000 2.354 132 E HA 0.300 4.650 4.350 -0.000 0.000 0.269 132 E C 0.051 176.656 176.600 0.008 0.000 1.036 132 E CA -0.242 56.160 56.400 0.003 0.000 0.876 132 E CB 0.514 30.211 29.700 -0.005 0.000 1.009 132 E HN 0.085 nan 8.360 nan 0.000 0.416 133 V N 0.000 119.918 119.914 0.006 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 133 V CA 0.000 62.302 62.300 0.003 0.000 1.235 133 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556