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 1vou_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 0.187 0.000 1.214 3 M N 3.835 123.509 119.600 0.123 0.000 7.127 3 M HA -0.143 4.337 4.480 -0.000 0.000 0.157 3 M C -2.172 174.156 176.300 0.046 0.000 0.623 3 M CA 0.666 56.009 55.300 0.072 0.000 1.296 3 M CB -1.511 31.124 32.600 0.059 0.000 0.547 3 M HN 0.742 nan 8.290 nan 0.000 0.190 4 P HA -0.158 nan 4.420 nan 0.000 0.207 4 P C 1.014 178.326 177.300 0.021 0.000 1.072 4 P CA 1.632 64.746 63.100 0.023 0.000 0.798 4 P CB -0.191 31.520 31.700 0.017 0.000 0.570 5 Q N -0.262 119.548 119.800 0.017 0.000 1.858 5 Q HA -0.148 4.192 4.340 -0.000 0.000 0.240 5 Q C -0.217 175.793 176.000 0.018 0.000 1.014 5 Q CA 1.521 57.333 55.803 0.015 0.000 0.884 5 Q CB -1.353 27.392 28.738 0.012 0.000 0.957 5 Q HN 0.123 nan 8.270 nan 0.000 0.419 6 S N 0.778 116.489 115.700 0.018 0.000 3.024 6 S HA -0.092 4.378 4.470 -0.000 0.000 0.819 6 S C -0.805 173.807 174.600 0.020 0.000 0.863 6 S CA 0.197 58.410 58.200 0.021 0.000 1.423 6 S CB -0.403 62.812 63.200 0.026 0.000 1.032 6 S HN 0.421 nan 8.310 nan 0.000 0.510 7 R N 2.222 122.734 120.500 0.020 0.000 2.357 7 R HA 0.742 5.082 4.340 -0.000 0.000 0.296 7 R C 0.480 176.796 176.300 0.026 0.000 1.052 7 R CA -0.335 55.777 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 0.532 nan 8.270 nan 0.000 0.469 8 L N 0.393 121.633 121.223 0.028 0.000 2.218 8 L HA 0.507 4.847 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 -1.008 53.853 54.840 0.035 0.000 1.052 8 L CB 0.986 43.064 42.059 0.032 0.000 1.599 8 L HN 0.665 nan 8.230 nan 0.000 0.468 9 D N -0.469 119.957 120.400 0.042 0.000 2.720 9 D HA 0.254 4.894 4.640 -0.000 0.000 0.232 9 D C -0.302 176.025 176.300 0.046 0.000 1.173 9 D CA -0.302 53.724 54.000 0.044 0.000 1.082 9 D CB 0.669 41.498 40.800 0.049 0.000 1.235 9 D HN 0.271 nan 8.370 nan 0.000 0.636 10 V N -0.991 118.956 119.914 0.055 0.000 2.644 10 V HA 0.401 4.521 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 0.147 62.486 62.300 0.065 0.000 1.228 10 V CB -1.173 30.708 31.823 0.097 0.000 0.861 10 V HN 0.808 nan 8.190 nan 0.000 0.484 11 A N 3.358 126.208 122.820 0.049 0.000 3.453 11 A HA 0.347 4.667 4.320 -0.000 0.000 0.159 11 A C 1.294 178.905 177.584 0.045 0.000 1.974 11 A CA 0.495 52.555 52.037 0.038 0.000 1.121 11 A CB -0.535 18.483 19.000 0.030 0.000 1.879 11 A HN 0.906 nan 8.150 nan 0.000 0.752 12 D N -0.419 120.003 120.400 0.037 0.000 2.403 12 D HA -0.132 4.508 4.640 -0.000 0.000 0.227 12 D C 0.717 177.049 176.300 0.053 0.000 0.995 12 D CA 1.079 55.103 54.000 0.040 0.000 0.928 12 D CB -0.267 40.550 40.800 0.028 0.000 0.887 12 D HN 0.453 nan 8.370 nan 0.000 0.529 13 N N -0.952 117.785 118.700 0.062 0.000 2.741 13 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 13 N C 0.462 175.996 175.510 0.039 0.000 1.112 13 N CA 0.780 53.870 53.050 0.067 0.000 0.750 13 N CB -1.207 37.339 38.487 0.098 0.000 1.119 13 N HN 0.170 nan 8.380 nan 0.000 0.561 14 S N -1.066 114.653 115.700 0.032 0.000 2.329 14 S HA 0.244 4.714 4.470 -0.000 0.000 0.215 14 S C 1.078 175.688 174.600 0.017 0.000 1.031 14 S CA 1.120 59.332 58.200 0.021 0.000 0.985 14 S CB 0.158 63.369 63.200 0.019 0.000 0.917 14 S HN 0.754 nan 8.310 nan 0.000 0.441 15 G N -0.923 107.889 108.800 0.020 0.000 2.646 15 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 15 G HA3 0.620 4.580 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 -0.104 45.006 45.100 0.016 0.000 0.814 15 G HN 0.983 nan 8.290 nan 0.000 0.495 16 A N -0.336 122.495 122.820 0.019 0.000 4.207 16 A HA -0.058 4.262 4.320 -0.000 0.000 0.604 16 A C 0.588 178.189 177.584 0.027 0.000 0.810 16 A CA 1.183 53.233 52.037 0.020 0.000 0.449 16 A CB -0.490 18.521 19.000 0.017 0.000 3.445 16 A HN 1.347 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 -0.934 175.383 176.300 0.027 0.000 1.115 17 R CA 0.107 56.226 56.100 0.032 0.000 1.058 17 R CB 0.592 30.912 30.300 0.034 0.000 1.389 17 R HN 0.669 nan 8.270 nan 0.000 0.582 18 E N 1.690 121.904 120.200 0.023 0.000 2.281 18 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 18 E C -0.590 176.022 176.600 0.019 0.000 0.893 18 E CA -0.421 55.991 56.400 0.020 0.000 0.798 18 E CB 1.887 31.596 29.700 0.017 0.000 1.245 18 E HN 0.213 nan 8.360 nan 0.000 0.410 19 I N -2.032 118.549 120.570 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 -1.196 60.114 61.300 0.017 0.000 0.974 19 I CB 1.770 39.781 38.000 0.018 0.000 1.324 19 I HN 0.294 nan 8.210 nan 0.000 0.485 20 M N 1.232 120.840 119.600 0.014 0.000 2.813 20 M HA 0.628 5.108 4.480 -0.000 0.000 0.270 20 M C -1.553 174.754 176.300 0.012 0.000 1.267 20 M CA -0.428 54.880 55.300 0.013 0.000 0.822 20 M CB 2.017 34.624 32.600 0.012 0.000 1.671 20 M HN 1.019 nan 8.290 nan 0.000 0.468 21 C N 0.853 120.161 119.300 0.012 0.000 3.253 21 C HA 0.709 5.169 4.460 -0.000 0.000 0.342 21 C C -0.573 174.425 174.990 0.013 0.000 1.306 21 C CA -0.290 58.735 59.018 0.012 0.000 1.207 21 C CB 1.560 29.307 27.740 0.011 0.000 1.479 21 C HN 0.918 nan 8.230 nan 0.000 0.469 22 I N 0.678 121.256 120.570 0.014 0.000 5.154 22 I HA 0.287 4.457 4.170 -0.000 0.000 0.321 22 I C 0.008 176.135 176.117 0.016 0.000 1.120 22 I CA 0.257 61.566 61.300 0.015 0.000 1.524 22 I CB -0.357 37.650 38.000 0.012 0.000 1.880 22 I HN 0.717 nan 8.210 nan 0.000 0.588 23 R N 1.541 122.049 120.500 0.013 0.000 2.540 23 R HA 0.567 4.907 4.340 -0.000 0.000 0.287 23 R C -1.021 175.286 176.300 0.011 0.000 0.980 23 R CA -0.226 55.882 56.100 0.012 0.000 0.966 23 R CB 2.280 32.585 30.300 0.010 0.000 1.106 23 R HN -0.010 nan 8.270 nan 0.000 0.480 24 V N 5.600 125.522 119.914 0.012 0.000 2.513 24 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 24 V C -1.068 175.030 176.094 0.007 0.000 1.035 24 V CA -0.753 61.552 62.300 0.009 0.000 0.889 24 V CB 1.654 33.485 31.823 0.012 0.000 0.988 24 V HN 0.559 nan 8.190 nan 0.000 0.440 25 L N 5.858 127.083 121.223 0.005 0.000 2.434 25 L HA 0.734 5.074 4.340 -0.000 0.000 0.260 25 L C -1.310 175.564 176.870 0.007 0.000 0.983 25 L CA -0.260 54.584 54.840 0.006 0.000 0.820 25 L CB 2.134 44.196 42.059 0.005 0.000 1.361 25 L HN 0.971 nan 8.230 nan 0.000 0.410 26 N N 0.117 118.824 118.700 0.010 0.000 3.227 26 N HA 0.548 5.288 4.740 -0.000 0.000 0.241 26 N C -0.606 174.912 175.510 0.013 0.000 1.480 26 N CA 0.478 53.537 53.050 0.015 0.000 0.886 26 N CB 1.772 40.275 38.487 0.027 0.000 1.406 26 N HN 0.557 nan 8.380 nan 0.000 0.514 27 S N -1.012 114.696 115.700 0.012 0.000 2.551 27 S HA 0.315 4.785 4.470 -0.000 0.000 0.236 27 S C 0.846 175.449 174.600 0.005 0.000 0.915 27 S CA 0.320 58.525 58.200 0.008 0.000 1.525 27 S CB -0.148 63.054 63.200 0.003 0.000 1.256 27 S HN 1.578 nan 8.310 nan 0.000 0.641 28 G N 1.941 110.744 108.800 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 -0.107 174.786 174.900 -0.011 0.000 1.042 28 G CA 0.575 45.674 45.100 -0.003 0.000 0.791 28 G HN 0.600 nan 8.290 nan 0.000 0.502 29 I N -1.639 118.924 120.570 -0.011 0.000 3.170 29 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 29 I C 1.325 177.428 176.117 -0.022 0.000 1.085 29 I CA -0.401 60.888 61.300 -0.018 0.000 0.999 29 I CB 1.132 39.122 38.000 -0.016 0.000 1.233 29 I HN 0.124 nan 8.210 nan 0.000 0.467 30 G N -0.209 108.572 108.800 -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 1.076 nan 8.290 nan 0.000 0.526 31 G N 0.310 109.090 108.800 -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 0.204 45.286 45.100 -0.030 0.000 0.975 31 G HN 0.229 nan 8.290 nan 0.000 0.448 32 K N 0.310 120.697 120.400 -0.021 0.000 2.004 32 K HA 0.627 4.947 4.320 -0.000 0.000 0.217 32 K C 1.793 178.384 176.600 -0.014 0.000 1.026 32 K CA 2.519 58.796 56.287 -0.017 0.000 0.979 32 K CB -0.275 32.217 32.500 -0.014 0.000 0.818 32 K HN 0.790 nan 8.250 nan 0.000 0.447 33 G N -1.593 107.200 108.800 -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 -1.461 173.435 174.900 -0.007 0.000 1.209 33 G CA -0.405 44.690 45.100 -0.009 0.000 1.438 33 G HN 0.191 nan 8.290 nan 0.000 0.700 34 L N 1.870 123.089 121.223 -0.005 0.000 2.438 34 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 34 L C 0.009 176.877 176.870 -0.003 0.000 0.972 34 L CA -0.598 54.240 54.840 -0.004 0.000 0.831 34 L CB 2.370 44.427 42.059 -0.003 0.000 1.273 34 L HN 0.884 nan 8.230 nan 0.000 0.405 35 T N -2.274 112.278 114.554 -0.002 0.000 2.654 35 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 35 T C -0.263 174.437 174.700 -0.000 0.000 1.062 35 T CA -0.670 61.429 62.100 -0.002 0.000 1.041 35 T CB 1.899 70.765 68.868 -0.002 0.000 1.417 35 T HN 0.274 nan 8.240 nan 0.000 0.510 36 T N 1.265 115.819 114.554 0.000 0.000 3.281 36 T HA 0.681 5.031 4.350 -0.000 0.000 0.359 36 T C 0.621 175.322 174.700 0.002 0.000 1.459 36 T CA 0.264 62.364 62.100 0.001 0.000 1.114 36 T CB -0.291 68.578 68.868 0.001 0.000 1.162 36 T HN 1.340 nan 8.240 nan 0.000 0.665 37 G N 0.857 109.659 108.800 0.002 0.000 2.217 37 G HA2 0.412 4.372 3.960 -0.000 0.000 0.173 37 G HA3 0.412 4.372 3.960 -0.000 0.000 0.173 37 G C 0.127 175.029 174.900 0.005 0.000 1.324 37 G CA 0.037 45.139 45.100 0.004 0.000 1.225 37 G HN 1.184 nan 8.290 nan 0.000 0.494 38 G N -1.592 107.212 108.800 0.006 0.000 1.929 38 G HA2 0.616 4.576 3.960 -0.000 0.000 0.219 38 G HA3 0.616 4.576 3.960 -0.000 0.000 0.219 38 G C 1.265 176.172 174.900 0.011 0.000 2.200 38 G CA 1.419 46.524 45.100 0.007 0.000 1.552 38 G HN 3.011 nan 8.290 nan 0.000 0.498 39 G N -1.657 107.151 108.800 0.014 0.000 2.358 39 G HA2 0.673 4.633 3.960 -0.000 0.000 0.301 39 G HA3 0.673 4.633 3.960 -0.000 0.000 0.301 39 G C 0.155 175.067 174.900 0.021 0.000 1.539 39 G CA 1.356 46.468 45.100 0.019 0.000 0.893 39 G HN 2.435 nan 8.290 nan 0.000 0.636 40 G N 0.043 108.858 108.800 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 0.424 175.340 174.900 0.026 0.000 1.271 40 G CA 0.501 45.616 45.100 0.024 0.000 1.029 40 G HN 1.444 nan 8.290 nan 0.000 0.543 41 N N 0.448 119.165 118.700 0.029 0.000 2.434 41 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 41 N C 0.795 176.323 175.510 0.030 0.000 1.183 41 N CA 0.070 53.135 53.050 0.025 0.000 0.849 41 N CB 0.373 38.873 38.487 0.021 0.000 0.992 41 N HN 0.560 nan 8.380 nan 0.000 0.460 42 K N 0.921 121.349 120.400 0.047 0.000 2.948 42 K HA 0.182 4.502 4.320 -0.000 0.000 0.323 42 K C 1.068 177.700 176.600 0.053 0.000 1.015 42 K CA -0.178 56.153 56.287 0.072 0.000 1.117 42 K CB 0.220 32.807 32.500 0.145 0.000 1.264 42 K HN 0.118 nan 8.250 nan 0.000 0.486 43 R N -0.199 120.349 120.500 0.080 0.000 2.544 43 R HA 0.169 4.509 4.340 -0.000 0.000 0.426 43 R C -0.099 176.274 176.300 0.122 0.000 0.943 43 R CA -0.213 55.898 56.100 0.017 0.000 1.162 43 R CB -0.143 30.094 30.300 -0.105 0.000 1.588 43 R HN 0.957 nan 8.270 nan 0.000 0.563 44 Y N -2.711 117.552 120.300 -0.062 0.000 2.494 44 Y HA 0.775 5.325 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 -1.158 56.904 58.100 -0.065 0.000 1.059 44 Y CB 0.293 38.734 38.460 -0.032 0.000 3.760 44 Y HN 0.011 nan 8.280 nan 0.000 0.272 45 A N -0.216 122.358 122.820 -0.411 0.000 2.566 45 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 45 A C -0.948 176.096 177.584 -0.899 0.000 1.278 45 A CA -0.357 51.354 52.037 -0.544 0.000 0.711 45 A CB 1.068 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 -2.304 116.579 119.070 -0.312 0.000 2.534 46 H HA 0.466 5.022 4.556 -0.000 0.000 0.201 46 H C 0.987 176.218 175.328 -0.162 0.000 1.042 46 H CA 1.900 57.791 56.048 -0.262 0.000 1.315 46 H CB 0.654 30.306 29.762 -0.182 0.000 1.268 46 H HN 0.776 nan 8.280 nan 0.000 0.474 47 V N -1.125 118.813 119.914 0.039 0.000 5.792 47 V HA 0.293 4.413 4.120 -0.000 0.000 0.101 47 V C 0.196 176.281 176.094 -0.015 0.000 1.094 47 V CA 0.759 63.049 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 2.125 110.924 108.800 -0.002 0.000 3.636 48 G HA2 0.483 4.443 3.960 -0.000 0.000 0.260 48 G HA3 0.483 4.443 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 0.586 nan 8.290 nan 0.000 0.637 49 D N -0.139 120.265 120.400 0.007 0.000 2.560 49 D HA 0.456 5.096 4.640 -0.000 0.000 0.277 49 D C 1.397 177.697 176.300 0.001 0.000 1.194 49 D CA -0.742 53.266 54.000 0.013 0.000 1.092 49 D CB 0.979 41.786 40.800 0.013 0.000 1.169 49 D HN -0.050 nan 8.370 nan 0.000 0.607 50 I N -0.254 120.317 120.570 0.001 0.000 3.098 50 I HA 0.130 4.300 4.170 -0.000 0.000 0.241 50 I C 0.181 176.296 176.117 -0.004 0.000 1.081 50 I CA 0.253 61.551 61.300 -0.002 0.000 1.487 50 I CB -0.494 37.506 38.000 0.000 0.000 1.366 50 I HN 0.290 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 -0.037 176.081 176.117 0.000 0.000 1.788 51 I CA 0.031 61.328 61.300 -0.003 0.000 2.146 51 I CB -1.872 36.123 38.000 -0.008 0.000 3.690 51 I HN -0.131 nan 8.210 nan 0.000 0.201 52 V N 6.406 126.322 119.914 0.003 0.000 2.415 52 V HA 0.244 4.364 4.120 -0.000 0.000 0.252 52 V C 1.349 177.446 176.094 0.005 0.000 1.043 52 V CA 0.442 62.745 62.300 0.004 0.000 1.149 52 V CB 0.244 32.069 31.823 0.005 0.000 1.143 52 V HN 0.844 nan 8.190 nan 0.000 0.478 53 A N 4.499 127.322 122.820 0.005 0.000 2.354 53 A HA 0.574 4.894 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 -0.381 51.660 52.037 0.006 0.000 0.800 53 A CB 0.399 19.402 19.000 0.005 0.000 1.045 53 A HN 0.703 nan 8.150 nan 0.000 0.489 54 S N 1.662 117.366 115.700 0.008 0.000 2.498 54 S HA 0.172 4.642 4.470 -0.000 0.000 0.281 54 S C 1.503 176.108 174.600 0.008 0.000 1.265 54 S CA -0.641 57.564 58.200 0.008 0.000 1.071 54 S CB 1.026 64.231 63.200 0.009 0.000 0.894 54 S HN 0.513 nan 8.310 nan 0.000 0.491 55 V N 3.761 123.679 119.914 0.008 0.000 2.261 55 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 55 V C 2.327 178.427 176.094 0.009 0.000 1.047 55 V CA 1.945 64.250 62.300 0.008 0.000 1.015 55 V CB -0.848 30.980 31.823 0.007 0.000 0.642 55 V HN 1.066 nan 8.190 nan 0.000 0.446 56 K N -0.185 120.220 120.400 0.008 0.000 11.155 56 K HA -0.311 4.009 4.320 -0.000 0.000 0.529 56 K C 0.924 177.530 176.600 0.009 0.000 0.388 56 K CA 2.580 58.872 56.287 0.009 0.000 1.934 56 K CB -1.976 30.530 32.500 0.010 0.000 0.783 56 K HN 0.734 nan 8.250 nan 0.000 1.245 57 D N 0.333 120.739 120.400 0.010 0.000 2.252 57 D HA 0.523 5.163 4.640 -0.000 0.000 0.289 57 D C 0.682 176.987 176.300 0.009 0.000 1.161 57 D CA 0.358 54.364 54.000 0.010 0.000 1.060 57 D CB 0.209 41.017 40.800 0.012 0.000 1.143 57 D HN 0.661 nan 8.370 nan 0.000 0.519 58 A N -1.512 121.314 122.820 0.010 0.000 2.410 58 A HA 0.595 4.915 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 -0.232 51.810 52.037 0.009 0.000 0.610 58 A CB 0.550 19.555 19.000 0.007 0.000 1.371 58 A HN 0.886 nan 8.150 nan 0.000 0.510 59 A N -0.169 122.656 122.820 0.009 0.000 2.350 59 A HA 0.868 5.188 4.320 -0.000 0.000 0.318 59 A C -1.772 175.816 177.584 0.007 0.000 1.132 59 A CA -1.372 50.670 52.037 0.009 0.000 0.811 59 A CB -0.050 18.956 19.000 0.009 0.000 1.313 59 A HN 0.531 nan 8.150 nan 0.000 0.454 60 P HA -0.109 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 1.289 64.391 63.100 0.004 0.000 0.990 60 P CB 0.102 31.804 31.700 0.002 0.000 0.721 61 R N -2.995 117.507 120.500 0.002 0.000 3.090 61 R HA 0.440 4.780 4.340 -0.000 0.000 0.264 61 R C -0.090 176.211 176.300 0.002 0.000 1.380 61 R CA 0.495 56.596 56.100 0.002 0.000 0.952 61 R CB 0.180 30.481 30.300 0.002 0.000 1.428 61 R HN 0.381 nan 8.270 nan 0.000 0.371 62 G N 0.032 108.833 108.800 0.002 0.000 2.509 62 G HA2 0.429 4.389 3.960 -0.000 0.000 0.175 62 G HA3 0.429 4.389 3.960 -0.000 0.000 0.175 62 G C 0.347 175.248 174.900 0.002 0.000 1.539 62 G CA 0.501 45.602 45.100 0.002 0.000 0.665 62 G HN 0.725 nan 8.290 nan 0.000 1.105 63 A N -0.652 122.170 122.820 0.003 0.000 2.408 63 A HA 0.507 4.827 4.320 -0.000 0.000 0.195 63 A C -0.489 177.097 177.584 0.003 0.000 2.215 63 A CA 0.358 52.396 52.037 0.003 0.000 1.224 63 A CB 0.162 19.164 19.000 0.003 0.000 0.924 63 A HN 0.636 nan 8.150 nan 0.000 0.450 64 V N 2.304 122.220 119.914 0.004 0.000 2.604 64 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 64 V C -0.102 175.994 176.094 0.004 0.000 1.043 64 V CA -1.013 61.290 62.300 0.005 0.000 0.888 64 V CB 1.902 33.728 31.823 0.006 0.000 0.995 64 V HN 0.331 nan 8.190 nan 0.000 0.429 65 K N 1.873 122.275 120.400 0.004 0.000 2.583 65 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 65 K C 0.910 177.512 176.600 0.004 0.000 1.037 65 K CA 0.141 56.430 56.287 0.004 0.000 0.996 65 K CB 0.781 33.283 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 2.536 66 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 66 A C 2.003 179.590 177.584 0.005 0.000 1.926 66 A CA 1.093 53.133 52.037 0.005 0.000 0.710 66 A CB -1.384 17.619 19.000 0.004 0.000 1.364 66 A HN 0.645 nan 8.150 nan 0.000 0.522 67 G N -1.160 107.642 108.800 0.004 0.000 2.448 67 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 67 G HA3 -0.093 3.867 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 1.758 46.860 45.100 0.005 0.000 0.766 67 G HN 0.717 nan 8.290 nan 0.000 0.552 68 D N -1.118 119.284 120.400 0.004 0.000 4.541 68 D HA -0.341 4.299 4.640 -0.000 0.000 0.246 68 D C 0.846 177.148 176.300 0.004 0.000 0.855 68 D CA 4.150 58.153 54.000 0.004 0.000 1.958 68 D CB -1.340 39.463 40.800 0.005 0.000 1.116 68 D HN 1.615 nan 8.370 nan 0.000 0.413 69 V N -2.976 116.940 119.914 0.004 0.000 3.619 69 V HA 0.131 4.251 4.120 -0.000 0.000 0.515 69 V C -0.412 175.685 176.094 0.004 0.000 0.682 69 V CA 0.779 63.081 62.300 0.004 0.000 2.068 69 V CB -1.310 30.515 31.823 0.004 0.000 2.485 69 V HN 1.393 nan 8.190 nan 0.000 0.512 70 V N 3.973 123.889 119.914 0.004 0.000 3.121 70 V HA 0.459 4.579 4.120 -0.000 0.000 0.263 70 V C -0.017 176.079 176.094 0.003 0.000 1.795 70 V CA -0.379 61.923 62.300 0.003 0.000 0.979 70 V CB 1.835 33.660 31.823 0.003 0.000 1.335 70 V HN 1.649 nan 8.190 nan 0.000 0.462 71 K N 3.618 124.020 120.400 0.003 0.000 2.095 71 K HA 0.632 4.952 4.320 -0.000 0.000 0.258 71 K C 0.314 176.915 176.600 0.002 0.000 1.120 71 K CA 0.586 56.874 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 1.028 nan 8.250 nan 0.000 0.360 72 A N 3.023 125.845 122.820 0.003 0.000 2.267 72 A HA 0.440 4.760 4.320 -0.000 0.000 0.276 72 A C 0.232 177.816 177.584 0.001 0.000 1.336 72 A CA -0.017 52.022 52.037 0.003 0.000 0.815 72 A CB 0.286 19.288 19.000 0.005 0.000 1.256 72 A HN 0.600 nan 8.150 nan 0.000 0.512 73 V N -3.889 116.025 119.914 0.000 0.000 3.149 73 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 73 V C 0.019 176.110 176.094 -0.005 0.000 1.353 73 V CA 0.111 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 1.734 nan 8.190 nan 0.000 0.477 74 V N -3.199 116.708 119.914 -0.010 0.000 3.087 74 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 74 V C 0.054 176.132 176.094 -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 -1.604 118.283 119.914 -0.046 0.000 4.491 75 V HA 0.547 4.667 4.120 -0.000 0.000 0.164 75 V C 0.495 176.529 176.094 -0.100 0.000 1.146 75 V CA -0.060 62.199 62.300 -0.070 0.000 1.322 75 V CB 0.507 32.277 31.823 -0.087 0.000 1.741 75 V HN 0.857 nan 8.190 nan 0.000 0.542 76 R N -0.547 119.864 120.500 -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 -0.116 0.000 1.351 76 R CA 0.151 56.143 56.100 -0.181 0.000 1.052 76 R CB 1.638 31.712 30.300 -0.375 0.000 1.354 76 R HN 0.478 nan 8.270 nan 0.000 0.499 77 T N -1.941 112.562 114.554 -0.085 0.000 2.544 77 T HA 0.350 4.700 4.350 -0.000 0.000 0.244 77 T C -0.962 173.766 174.700 0.047 0.000 0.829 77 T CA -0.202 61.893 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 0.608 116.370 115.700 0.105 0.000 2.631 78 S HA 0.277 4.747 4.470 -0.000 0.000 0.159 78 S C -1.384 173.327 174.600 0.186 0.000 0.896 78 S CA -0.356 57.922 58.200 0.129 0.000 1.022 78 S CB -0.835 62.427 63.200 0.104 0.000 1.722 78 S HN 0.766 nan 8.310 nan 0.000 0.520 79 H N 1.136 120.266 119.070 0.099 0.000 3.163 79 H HA 0.520 5.076 4.556 -0.000 0.000 0.322 79 H C -0.241 175.180 175.328 0.155 0.000 1.047 79 H CA 0.151 56.286 56.048 0.145 0.000 1.418 79 H CB 1.270 31.178 29.762 0.245 0.000 2.016 79 H HN 0.994 nan 8.280 nan 0.000 0.454 80 A N 3.400 126.401 122.820 0.301 0.000 6.560 80 A HA -0.043 4.277 4.320 -0.000 0.000 0.337 80 A C -0.186 177.461 177.584 0.105 0.000 1.915 80 A CA 0.399 52.523 52.037 0.146 0.000 0.634 80 A CB -0.823 18.218 19.000 0.068 0.000 1.742 80 A HN 1.344 nan 8.150 nan 0.000 0.412 81 I N -1.729 118.885 120.570 0.075 0.000 8.883 81 I HA -0.139 4.032 4.170 -0.000 0.000 0.126 81 I C 0.099 176.247 176.117 0.052 0.000 1.864 81 I CA 1.482 62.814 61.300 0.052 0.000 2.038 81 I CB -1.317 36.708 38.000 0.042 0.000 3.914 81 I HN 0.993 nan 8.210 nan 0.000 0.169 82 K N 4.109 124.532 120.400 0.037 0.000 2.477 82 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 82 K C 0.541 177.155 176.600 0.024 0.000 0.952 82 K CA -0.997 55.311 56.287 0.035 0.000 0.826 82 K CB 2.106 34.626 32.500 0.033 0.000 1.331 82 K HN 0.641 nan 8.250 nan 0.000 0.437 83 R N 1.127 121.641 120.500 0.022 0.000 2.366 83 R HA 0.071 4.411 4.340 -0.000 0.000 0.201 83 R C 0.797 177.102 176.300 0.008 0.000 1.057 83 R CA 1.335 57.443 56.100 0.014 0.000 1.086 83 R CB -0.516 29.793 30.300 0.015 0.000 0.914 83 R HN 0.778 nan 8.270 nan 0.000 0.476 84 A N 0.008 122.834 122.820 0.010 0.000 3.292 84 A HA -0.333 3.987 4.320 -0.000 0.000 0.241 84 A C 1.203 178.790 177.584 0.005 0.000 0.569 84 A CA 1.613 53.654 52.037 0.006 0.000 1.149 84 A CB -2.193 16.808 19.000 0.002 0.000 1.321 84 A HN 0.594 nan 8.150 nan 0.000 0.679 85 D N 1.123 121.526 120.400 0.005 0.000 2.948 85 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 85 D C 1.364 177.667 176.300 0.006 0.000 1.198 85 D CA 1.459 55.461 54.000 0.004 0.000 0.926 85 D CB -1.403 39.398 40.800 0.002 0.000 1.151 85 D HN 1.584 nan 8.370 nan 0.000 0.441 86 G N 0.655 109.459 108.800 0.007 0.000 2.321 86 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 86 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 86 G C 0.386 175.292 174.900 0.009 0.000 1.018 86 G CA 0.944 46.049 45.100 0.008 0.000 0.855 86 G HN 0.567 nan 8.290 nan 0.000 0.507 87 S N -2.143 113.564 115.700 0.012 0.000 2.843 87 S HA 0.908 5.378 4.470 -0.000 0.000 0.301 87 S C 0.004 174.617 174.600 0.021 0.000 1.206 87 S CA 1.040 59.249 58.200 0.015 0.000 0.875 87 S CB 1.526 64.734 63.200 0.012 0.000 1.248 87 S HN 1.546 nan 8.310 nan 0.000 0.555 88 T N -0.749 113.821 114.554 0.026 0.000 2.778 88 T HA 0.760 5.110 4.350 -0.000 0.000 0.293 88 T C -1.382 173.345 174.700 0.045 0.000 1.144 88 T CA -0.678 61.444 62.100 0.037 0.000 1.010 88 T CB 0.961 69.855 68.868 0.043 0.000 1.325 88 T HN 0.543 nan 8.240 nan 0.000 0.515 89 I N 0.802 121.410 120.570 0.064 0.000 2.576 89 I HA 0.619 4.789 4.170 -0.000 0.000 0.279 89 I C -0.774 175.427 176.117 0.141 0.000 1.114 89 I CA -0.537 60.817 61.300 0.091 0.000 1.076 89 I CB 1.593 39.637 38.000 0.074 0.000 1.212 89 I HN 0.572 nan 8.210 nan 0.000 0.472 90 R N 4.086 124.693 120.500 0.178 0.000 2.629 90 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 90 R C -1.696 174.788 176.300 0.307 0.000 1.051 90 R CA -0.490 55.763 56.100 0.255 0.000 0.895 90 R CB 1.594 31.988 30.300 0.158 0.000 1.246 90 R HN 0.151 nan 8.270 nan 0.000 0.459 91 F N 0.512 120.467 119.950 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 57.790 58.000 0.001 0.000 1.116 91 F CB 0.981 39.980 39.000 -0.001 0.000 1.582 91 F HN 0.416 nan 8.300 nan 0.000 0.512 92 D N -0.220 120.315 120.400 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 0.118 0.000 1.421 92 D CA 0.154 54.223 54.000 0.115 0.000 0.742 92 D CB 1.138 41.966 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 -0.699 175.671 176.300 0.116 0.000 0.779 93 R CA 0.403 56.586 56.100 0.139 0.000 1.886 93 R CB 0.011 30.400 30.300 0.148 0.000 1.254 93 R HN 0.114 nan 8.270 nan 0.000 0.432 94 N N -1.101 117.697 118.700 0.163 0.000 6.841 94 N HA -0.188 4.552 4.740 -0.000 0.000 0.420 94 N C -1.014 174.498 175.510 0.002 0.000 0.944 94 N CA 0.736 53.770 53.050 -0.027 0.000 1.444 94 N CB -0.819 37.602 38.487 -0.110 0.000 0.807 94 N HN 0.530 nan 8.380 nan 0.000 0.332 95 A N -1.268 121.527 122.820 -0.042 0.000 2.985 95 A HA 0.956 5.276 4.320 -0.000 0.000 0.248 95 A C 0.269 177.843 177.584 -0.017 0.000 1.195 95 A CA 0.482 52.512 52.037 -0.012 0.000 0.798 95 A CB 0.565 19.561 19.000 -0.007 0.000 1.376 95 A HN 1.143 nan 8.150 nan 0.000 0.574 96 A N -2.448 120.369 122.820 -0.005 0.000 1.865 96 A HA 0.611 4.931 4.320 -0.000 0.000 0.204 96 A C 0.306 177.889 177.584 -0.001 0.000 1.791 96 A CA 0.997 53.031 52.037 -0.004 0.000 1.067 96 A CB -0.528 18.475 19.000 0.005 0.000 1.069 96 A HN 2.053 nan 8.150 nan 0.000 0.556 97 V N 0.041 119.961 119.914 0.008 0.000 3.547 97 V HA -0.192 3.928 4.120 -0.000 0.000 0.507 97 V C -0.040 176.060 176.094 0.010 0.000 0.682 97 V CA 0.599 62.907 62.300 0.013 0.000 2.059 97 V CB -0.765 31.064 31.823 0.010 0.000 2.485 97 V HN 0.929 nan 8.190 nan 0.000 0.509 98 I N 4.873 125.451 120.570 0.013 0.000 2.337 98 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 98 I C -0.092 176.029 176.117 0.006 0.000 1.046 98 I CA -0.145 61.161 61.300 0.009 0.000 1.324 98 I CB 0.222 38.229 38.000 0.011 0.000 1.409 98 I HN 0.535 nan 8.210 nan 0.000 0.494 99 I N 7.122 127.694 120.570 0.003 0.000 2.517 99 I HA 0.220 4.390 4.170 -0.000 0.000 0.280 99 I C -0.452 175.665 176.117 -0.001 0.000 1.061 99 I CA -0.812 60.489 61.300 0.000 0.000 1.091 99 I CB 1.184 39.184 38.000 -0.001 0.000 1.205 99 I HN 0.579 nan 8.210 nan 0.000 0.459 100 N N 4.582 123.280 118.700 -0.002 0.000 1.903 100 N HA -0.219 4.521 4.740 -0.000 0.000 0.309 100 N C 1.292 176.799 175.510 -0.004 0.000 1.241 100 N CA 0.481 53.530 53.050 -0.003 0.000 0.802 100 N CB 0.252 38.736 38.487 -0.005 0.000 1.026 100 N HN 0.608 nan 8.380 nan 0.000 0.492 101 N N 1.755 120.453 118.700 -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 0.049 38.535 38.487 -0.001 0.000 1.018 101 N HN 0.755 nan 8.380 nan 0.000 0.429 102 Q N 0.055 119.852 119.800 -0.005 0.000 2.167 102 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 102 Q C 0.686 176.680 176.000 -0.010 0.000 0.970 102 Q CA 2.051 57.850 55.803 -0.007 0.000 0.855 102 Q CB -0.522 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 0.095 108.889 108.800 -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 -0.723 174.167 174.900 -0.017 0.000 1.062 103 G CA -0.052 45.039 45.100 -0.014 0.000 0.764 103 G HN 0.340 nan 8.290 nan 0.000 0.485 104 E N 0.875 121.067 120.200 -0.014 0.000 3.406 104 E HA 0.402 4.752 4.350 -0.000 0.000 0.210 104 E C -2.314 174.280 176.600 -0.010 0.000 1.167 104 E CA -2.203 54.189 56.400 -0.015 0.000 1.132 104 E CB 0.745 30.438 29.700 -0.012 0.000 1.309 104 E HN 0.133 nan 8.360 nan 0.000 0.424 105 P HA -0.178 nan 4.420 nan 0.000 0.231 105 P C -0.705 176.595 177.300 0.000 0.000 1.048 105 P CA 0.385 63.482 63.100 -0.004 0.000 0.925 105 P CB -0.176 31.521 31.700 -0.006 0.000 0.852 106 R N 3.770 124.272 120.500 0.003 0.000 2.387 106 R HA 0.323 4.663 4.340 -0.000 0.000 0.321 106 R C 0.528 176.835 176.300 0.011 0.000 1.174 106 R CA 0.024 56.128 56.100 0.006 0.000 1.002 106 R CB -0.864 29.439 30.300 0.006 0.000 1.028 106 R HN 0.397 nan 8.270 nan 0.000 0.482 107 G N 2.628 111.436 108.800 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 0.868 115.437 114.554 0.024 0.000 2.639 108 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 108 T C 1.278 175.996 174.700 0.030 0.000 1.053 108 T CA 0.816 62.930 62.100 0.023 0.000 1.158 108 T CB 0.060 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 0.753 121.278 120.500 0.042 0.000 3.066 109 R HA 0.276 4.616 4.340 -0.000 0.000 0.201 109 R C -1.070 175.284 176.300 0.090 0.000 1.606 109 R CA -0.159 55.974 56.100 0.056 0.000 1.062 109 R CB 0.432 30.758 30.300 0.043 0.000 1.545 109 R HN 0.206 nan 8.270 nan 0.000 0.543 110 V N 3.609 123.575 119.914 0.087 0.000 2.843 110 V HA 0.096 4.216 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 0.872 63.235 62.300 0.106 0.000 1.254 110 V CB 0.394 32.254 31.823 0.062 0.000 0.901 110 V HN 0.451 nan 8.190 nan 0.000 0.503 111 F N 6.701 126.663 119.950 0.021 0.000 2.547 111 F HA 0.836 5.363 4.527 0.000 0.000 0.316 111 F C 0.115 175.935 175.800 0.032 0.000 1.121 111 F CA 0.187 58.201 58.000 0.024 0.000 0.911 111 F CB 1.367 40.379 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 -0.668 0.000 2.603 112 G HA2 0.014 3.974 3.960 -0.000 0.000 0.686 112 G HA3 0.014 3.974 3.960 -0.000 0.000 0.686 112 G C -3.279 171.492 174.900 -0.214 0.000 1.286 112 G CA -0.788 43.932 45.100 -0.635 0.000 0.871 112 G HN 0.609 nan 8.290 nan 0.000 0.568 113 P HA 0.429 nan 4.420 nan 0.000 0.269 113 P C 0.673 177.987 177.300 0.023 0.000 1.215 113 P CA 0.731 63.829 63.100 -0.002 0.000 0.780 113 P CB 1.316 33.054 31.700 0.062 0.000 0.898 114 V N -0.905 119.018 119.914 0.015 0.000 4.114 114 V HA 0.947 5.067 4.120 -0.000 0.000 0.293 114 V C -0.255 175.814 176.094 -0.041 0.000 1.371 114 V CA -0.982 61.301 62.300 -0.028 0.000 0.929 114 V CB 0.574 32.382 31.823 -0.024 0.000 1.281 114 V HN 0.692 nan 8.190 nan 0.000 0.468 115 A N -0.558 122.220 122.820 -0.071 0.000 2.354 115 A HA 0.881 5.201 4.320 -0.000 0.000 0.321 115 A C 0.382 177.936 177.584 -0.049 0.000 1.125 115 A CA -0.501 51.492 52.037 -0.073 0.000 0.799 115 A CB 1.815 20.745 19.000 -0.117 0.000 1.293 115 A HN 0.855 nan 8.150 nan 0.000 0.452 116 R N -0.491 119.985 120.500 -0.040 0.000 2.344 116 R HA 0.155 4.495 4.340 -0.000 0.000 0.209 116 R C 0.523 176.786 176.300 -0.060 0.000 0.886 116 R CA 0.685 56.753 56.100 -0.053 0.000 1.040 116 R CB 0.321 30.600 30.300 -0.035 0.000 1.114 116 R HN 0.708 nan 8.270 nan 0.000 0.547 117 E N 0.265 120.438 120.200 -0.045 0.000 2.502 117 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 117 E C 0.040 176.618 176.600 -0.035 0.000 1.062 117 E CA 0.312 56.689 56.400 -0.039 0.000 0.867 117 E CB 0.292 29.975 29.700 -0.029 0.000 0.888 117 E HN 0.318 nan 8.360 nan 0.000 0.510 118 L N 1.606 122.806 121.223 -0.037 0.000 2.865 118 L HA 0.192 4.532 4.340 -0.000 0.000 0.233 118 L C 0.506 177.376 176.870 0.000 0.000 1.320 118 L CA -0.139 54.702 54.840 0.001 0.000 1.225 118 L CB 0.059 42.121 42.059 0.005 0.000 1.542 118 L HN -0.171 nan 8.230 nan 0.000 0.432 119 R N -0.069 120.408 120.500 -0.039 0.000 2.570 119 R HA 0.229 4.569 4.340 -0.000 0.000 0.246 119 R C -0.774 175.521 176.300 -0.010 0.000 1.417 119 R CA 0.102 56.108 56.100 -0.155 0.000 1.525 119 R CB -0.233 29.869 30.300 -0.330 0.000 1.403 119 R HN 0.091 nan 8.270 nan 0.000 0.754 120 D N -1.103 119.361 120.400 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 -0.165 53.881 54.000 0.076 0.000 1.004 120 D CB 0.242 41.050 40.800 0.013 0.000 1.598 120 D HN 0.082 nan 8.370 nan 0.000 0.266 121 R N 1.409 121.963 120.500 0.090 0.000 2.586 121 R HA 0.218 4.558 4.340 -0.000 0.000 0.306 121 R C -0.008 176.332 176.300 0.066 0.000 1.079 121 R CA -0.319 55.810 56.100 0.048 0.000 1.083 121 R CB -0.499 29.822 30.300 0.035 0.000 1.306 121 R HN -0.008 nan 8.270 nan 0.000 0.567 122 R N 0.622 121.176 120.500 0.090 0.000 3.188 122 R HA -0.226 4.114 4.340 -0.000 0.000 0.247 122 R C 0.463 176.714 176.300 -0.083 0.000 0.918 122 R CA 0.557 56.641 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 -0.667 119.270 119.950 -0.022 0.000 2.043 123 F HA -0.362 4.165 4.527 -0.000 0.000 0.297 123 F C 2.019 177.809 175.800 -0.015 0.000 1.118 123 F CA 1.318 59.307 58.000 -0.020 0.000 1.202 123 F CB -0.463 38.526 39.000 -0.019 0.000 0.965 123 F HN 0.211 nan 8.300 nan 0.000 0.482 124 M N -0.157 118.846 119.600 -0.994 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 -0.149 0.000 0.480 124 M CA 2.641 57.580 55.300 -0.602 0.000 1.309 124 M CB -1.980 30.403 32.600 -0.361 0.000 0.434 124 M HN 0.435 nan 8.290 nan 0.000 0.371 125 K N 1.366 121.731 120.400 -0.058 0.000 2.417 125 K HA 0.470 4.790 4.320 -0.000 0.000 0.196 125 K C 0.188 176.829 176.600 0.070 0.000 1.023 125 K CA 0.149 56.444 56.287 0.015 0.000 1.122 125 K CB -0.001 32.496 32.500 -0.004 0.000 0.850 125 K HN 0.493 nan 8.250 nan 0.000 0.521 126 I N 0.801 121.448 120.570 0.129 0.000 2.428 126 I HA 0.135 4.305 4.170 -0.000 0.000 0.296 126 I C -0.396 175.861 176.117 0.232 0.000 0.985 126 I CA -1.168 60.224 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 0.373 176.530 176.094 0.104 0.000 0.682 127 V CA 0.876 63.214 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 1.080 nan 8.190 nan 0.000 0.496 128 S N 1.801 117.543 115.700 0.070 0.000 5.768 128 S HA 0.209 4.679 4.470 -0.000 0.000 0.129 128 S C 0.403 175.031 174.600 0.047 0.000 1.124 128 S CA 0.293 58.533 58.200 0.068 0.000 1.411 128 S CB -0.058 63.189 63.200 0.077 0.000 1.995 128 S HN 0.461 nan 8.310 nan 0.000 0.565 129 L N 2.575 123.827 121.223 0.047 0.000 2.653 129 L HA 0.534 4.874 4.340 -0.000 0.000 0.231 129 L C 0.733 177.630 176.870 0.045 0.000 1.153 129 L CA 0.179 55.046 54.840 0.045 0.000 0.933 129 L CB -0.494 41.593 42.059 0.047 0.000 1.175 129 L HN 0.398 nan 8.230 nan 0.000 0.473 130 A N 0.581 123.423 122.820 0.037 0.000 2.513 130 A HA 0.249 4.569 4.320 -0.000 0.000 0.274 130 A C -1.413 176.186 177.584 0.025 0.000 1.115 130 A CA -0.658 51.394 52.037 0.025 0.000 0.792 130 A CB -0.451 18.556 19.000 0.011 0.000 1.053 130 A HN 0.144 nan 8.150 nan 0.000 0.515 131 P HA -0.099 nan 4.420 nan 0.000 0.207 131 P C 0.060 177.370 177.300 0.016 0.000 0.993 131 P CA 0.719 63.840 63.100 0.035 0.000 0.885 131 P CB 0.042 31.762 31.700 0.032 0.000 0.600 132 E N -0.060 120.141 120.200 0.002 0.000 2.354 132 E HA 0.300 4.650 4.350 -0.000 0.000 0.269 132 E C 0.050 176.654 176.600 0.008 0.000 1.036 132 E CA -0.243 56.159 56.400 0.003 0.000 0.876 132 E CB 0.516 30.213 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