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 1lob_1_E DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.726 174.700 0.043 0.000 1.109 1 T CA 0.000 62.119 62.100 0.032 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 E N 0.913 121.144 120.200 0.050 0.000 2.275 2 E HA 0.655 5.011 4.350 0.011 0.000 0.270 2 E C -1.147 175.496 176.600 0.071 0.000 0.882 2 E CA -0.823 55.618 56.400 0.069 0.000 0.758 2 E CB 2.503 32.265 29.700 0.102 0.000 1.195 2 E HN 0.448 nan 8.360 nan 0.000 0.419 3 T N 1.406 116.002 114.554 0.071 0.000 2.893 3 T HA 0.516 4.873 4.350 0.011 0.000 0.293 3 T C -1.031 173.718 174.700 0.081 0.000 1.027 3 T CA -0.407 61.735 62.100 0.071 0.000 0.988 3 T CB 1.680 70.582 68.868 0.055 0.000 1.043 3 T HN 0.309 nan 8.240 nan 0.000 0.461 4 T N 2.811 117.416 114.554 0.086 0.000 2.879 4 T HA 0.697 5.053 4.350 0.011 0.000 0.290 4 T C -0.989 173.756 174.700 0.075 0.000 0.993 4 T CA -0.682 61.482 62.100 0.106 0.000 0.975 4 T CB 1.374 70.323 68.868 0.134 0.000 0.981 4 T HN 0.555 nan 8.240 nan 0.000 0.439 5 S N 2.390 118.139 115.700 0.083 0.000 2.564 5 S HA 0.931 5.407 4.470 0.011 0.000 0.274 5 S C -1.269 173.386 174.600 0.091 0.000 1.124 5 S CA -1.037 57.163 58.200 0.000 0.000 0.869 5 S CB 1.503 64.694 63.200 -0.015 0.000 1.105 5 S HN 0.782 nan 8.310 nan 0.000 0.472 6 F N -1.252 118.606 119.950 -0.152 0.000 2.741 6 F HA 0.864 5.397 4.527 0.010 0.000 0.311 6 F C -0.968 174.769 175.800 -0.105 0.000 1.149 6 F CA -0.898 57.022 58.000 -0.134 0.000 0.930 6 F CB 1.048 39.898 39.000 -0.250 0.000 1.312 6 F HN 0.660 nan 8.300 nan 0.000 0.450 7 S N 1.195 116.938 115.700 0.071 0.000 2.536 7 S HA 0.849 5.325 4.470 0.011 0.000 0.271 7 S C -1.493 173.139 174.600 0.054 0.000 1.134 7 S CA -0.672 57.514 58.200 -0.023 0.000 0.897 7 S CB 1.670 64.837 63.200 -0.055 0.000 1.094 7 S HN 0.846 nan 8.310 nan 0.000 0.473 8 I N 2.521 123.079 120.570 -0.020 0.000 2.517 8 I HA 0.266 4.442 4.170 0.011 0.000 0.280 8 I C 0.687 176.650 176.117 -0.257 0.000 1.061 8 I CA -0.478 60.709 61.300 -0.188 0.000 1.091 8 I CB 1.951 39.731 38.000 -0.366 0.000 1.205 8 I HN 0.773 nan 8.210 nan 0.000 0.459 9 T N 3.862 118.318 114.554 -0.163 0.000 3.023 9 T HA -0.020 4.336 4.350 0.011 0.000 0.266 9 T C 0.467 175.103 174.700 -0.107 0.000 1.093 9 T CA 1.189 63.228 62.100 -0.102 0.000 1.129 9 T CB -0.032 68.803 68.868 -0.056 0.000 0.899 9 T HN 0.571 nan 8.240 nan 0.000 0.491 10 K N 0.015 120.306 120.400 -0.183 0.000 2.557 10 K HA 0.322 4.648 4.320 0.011 0.000 0.257 10 K C -1.879 174.609 176.600 -0.186 0.000 0.933 10 K CA -0.681 55.553 56.287 -0.088 0.000 0.820 10 K CB 0.838 33.332 32.500 -0.010 0.000 1.330 10 K HN -0.102 nan 8.250 nan 0.000 0.432 11 F N 1.581 121.574 119.950 0.073 0.000 2.396 11 F HA 0.509 5.042 4.527 0.010 0.000 0.343 11 F C 1.179 177.021 175.800 0.069 0.000 1.104 11 F CA 0.422 58.473 58.000 0.085 0.000 1.161 11 F CB 1.876 40.933 39.000 0.095 0.000 1.146 11 F HN 0.690 nan 8.300 nan 0.000 0.522 12 G N 2.104 111.040 108.800 0.227 0.000 2.597 12 G HA2 0.456 4.422 3.960 0.011 0.000 0.317 12 G HA3 0.456 4.422 3.960 0.011 0.000 0.317 12 G C -2.164 172.828 174.900 0.154 0.000 1.230 12 G CA -1.427 43.763 45.100 0.150 0.000 0.996 12 G HN 0.375 nan 8.290 nan 0.000 0.490 13 P HA 0.016 nan 4.420 nan 0.000 0.223 13 P C -0.282 177.060 177.300 0.071 0.000 1.151 13 P CA 0.928 64.076 63.100 0.081 0.000 0.787 13 P CB 0.227 31.963 31.700 0.060 0.000 0.788 14 D N 0.037 120.487 120.400 0.084 0.000 2.438 14 D HA 0.173 4.820 4.640 0.011 0.000 0.257 14 D C -0.432 175.945 176.300 0.129 0.000 1.148 14 D CA -0.730 53.322 54.000 0.086 0.000 0.902 14 D CB 0.604 41.438 40.800 0.056 0.000 1.062 14 D HN -0.204 nan 8.370 nan 0.000 0.518 15 Q N 1.438 121.364 119.800 0.210 0.000 2.681 15 Q HA 0.139 4.486 4.340 0.011 0.000 0.222 15 Q C 0.758 176.890 176.000 0.220 0.000 1.258 15 Q CA 0.037 55.990 55.803 0.251 0.000 1.014 15 Q CB 0.636 29.623 28.738 0.414 0.000 1.384 15 Q HN 0.397 nan 8.270 nan 0.000 0.570 16 Q N 0.712 120.584 119.800 0.119 0.000 2.436 16 Q HA -0.075 4.272 4.340 0.011 0.000 0.209 16 Q C 0.568 176.559 176.000 -0.015 0.000 0.965 16 Q CA 0.822 56.665 55.803 0.067 0.000 0.910 16 Q CB 0.328 29.085 28.738 0.031 0.000 0.980 16 Q HN 0.622 nan 8.270 nan 0.000 0.491 17 N N -0.255 118.419 118.700 -0.044 0.000 2.314 17 N HA 0.015 4.761 4.740 0.011 0.000 0.200 17 N C -0.379 174.972 175.510 -0.265 0.000 1.135 17 N CA 0.149 53.085 53.050 -0.190 0.000 0.835 17 N CB 0.246 38.636 38.487 -0.162 0.000 0.989 17 N HN 0.022 nan 8.380 nan 0.000 0.478 18 L N 0.593 121.712 121.223 -0.174 0.000 2.330 18 L HA 0.565 4.911 4.340 0.011 0.000 0.271 18 L C -0.189 176.420 176.870 -0.434 0.000 1.013 18 L CA -0.936 53.698 54.840 -0.344 0.000 0.816 18 L CB 1.898 43.705 42.059 -0.420 0.000 1.287 18 L HN -0.014 nan 8.230 nan 0.000 0.435 19 I N 1.802 122.080 120.570 -0.487 0.000 2.378 19 I HA 0.342 4.518 4.170 0.011 0.000 0.291 19 I C -0.996 174.836 176.117 -0.475 0.000 0.992 19 I CA -0.341 60.769 61.300 -0.317 0.000 1.154 19 I CB 1.188 39.068 38.000 -0.200 0.000 1.315 19 I HN 0.278 nan 8.210 nan 0.000 0.448 20 F N 4.561 124.505 119.950 -0.010 0.000 2.422 20 F HA 0.527 5.061 4.527 0.012 0.000 0.333 20 F C 0.315 176.120 175.800 0.008 0.000 1.095 20 F CA -0.303 57.703 58.000 0.009 0.000 1.038 20 F CB 1.311 40.328 39.000 0.028 0.000 1.156 20 F HN 0.358 nan 8.300 nan 0.000 0.483 21 Q N 0.816 120.722 119.800 0.177 0.000 2.421 21 Q HA 0.580 4.927 4.340 0.011 0.000 0.280 21 Q C 0.384 176.447 176.000 0.106 0.000 1.085 21 Q CA -0.529 55.335 55.803 0.101 0.000 0.807 21 Q CB 2.615 31.379 28.738 0.043 0.000 1.405 21 Q HN 0.878 nan 8.270 nan 0.000 0.419 22 G N 1.790 110.630 108.800 0.066 0.000 2.622 22 G HA2 -0.343 3.624 3.960 0.011 0.000 0.307 22 G HA3 -0.343 3.624 3.960 0.011 0.000 0.307 22 G C -0.043 174.905 174.900 0.081 0.000 1.226 22 G CA 0.686 45.821 45.100 0.057 0.000 0.997 22 G HN 0.723 nan 8.290 nan 0.000 0.551 23 D N 1.895 122.354 120.400 0.099 0.000 2.340 23 D HA 0.394 5.040 4.640 0.011 0.000 0.217 23 D C 1.320 177.760 176.300 0.233 0.000 1.081 23 D CA 0.886 54.962 54.000 0.126 0.000 0.842 23 D CB -0.168 40.701 40.800 0.115 0.000 0.934 23 D HN 0.710 nan 8.370 nan 0.000 0.511 24 G N 0.674 109.620 108.800 0.243 0.000 2.406 24 G HA2 0.381 4.347 3.960 0.011 0.000 0.251 24 G HA3 0.381 4.347 3.960 0.011 0.000 0.251 24 G C -0.553 174.536 174.900 0.314 0.000 1.271 24 G CA -0.061 45.220 45.100 0.300 0.000 0.859 24 G HN 0.122 nan 8.290 nan 0.000 0.540 25 Y N -1.023 119.242 120.300 -0.059 0.000 2.670 25 Y HA 0.767 5.323 4.550 0.011 0.000 0.334 25 Y C -0.289 175.484 175.900 -0.213 0.000 1.185 25 Y CA -1.542 56.317 58.100 -0.401 0.000 1.053 25 Y CB 0.977 39.252 38.460 -0.307 0.000 1.298 25 Y HN 0.578 nan 8.280 nan 0.000 0.459 26 T N -0.280 114.135 114.554 -0.231 0.000 2.929 26 T HA 0.467 4.824 4.350 0.011 0.000 0.284 26 T C -0.167 174.497 174.700 -0.059 0.000 1.014 26 T CA 0.073 62.106 62.100 -0.111 0.000 1.051 26 T CB 1.139 70.062 68.868 0.093 0.000 1.028 26 T HN 0.927 nan 8.240 nan 0.000 0.485 27 T N 3.475 117.993 114.554 -0.060 0.000 3.399 27 T HA 0.252 4.608 4.350 0.011 0.000 0.305 27 T C -0.966 173.765 174.700 0.051 0.000 0.983 27 T CA -0.262 61.836 62.100 -0.003 0.000 0.967 27 T CB -0.633 68.133 68.868 -0.170 0.000 1.186 27 T HN 0.937 nan 8.240 nan 0.000 0.504 28 K N 2.172 122.621 120.400 0.081 0.000 6.462 28 K HA -0.187 4.139 4.320 0.011 0.000 0.732 28 K C 0.360 177.017 176.600 0.094 0.000 2.476 28 K CA 1.723 58.061 56.287 0.085 0.000 1.838 28 K CB -1.313 31.225 32.500 0.063 0.000 2.513 28 K HN 0.499 nan 8.250 nan 0.000 0.198 29 E N 0.059 120.328 120.200 0.115 0.000 5.314 29 E HA -0.356 4.001 4.350 0.011 0.000 0.171 29 E C -0.160 176.574 176.600 0.223 0.000 1.207 29 E CA 2.282 58.765 56.400 0.139 0.000 1.788 29 E CB -0.928 28.828 29.700 0.093 0.000 1.852 29 E HN 0.822 nan 8.360 nan 0.000 0.324 30 R N 0.405 120.999 120.500 0.156 0.000 2.807 30 R HA 0.599 4.945 4.340 0.011 0.000 0.276 30 R C -0.797 175.439 176.300 -0.108 0.000 0.979 30 R CA -0.999 55.163 56.100 0.102 0.000 0.928 30 R CB 1.571 31.880 30.300 0.015 0.000 1.191 30 R HN 0.052 nan 8.270 nan 0.000 0.471 31 L N 1.690 122.675 121.223 -0.398 0.000 2.260 31 L HA 0.331 4.678 4.340 0.011 0.000 0.289 31 L C -0.352 176.331 176.870 -0.312 0.000 1.057 31 L CA 0.360 54.878 54.840 -0.537 0.000 0.811 31 L CB 1.191 42.649 42.059 -1.001 0.000 1.184 31 L HN 0.732 nan 8.230 nan 0.000 0.429 32 T N 3.674 118.013 114.554 -0.359 0.000 2.758 32 T HA 0.418 4.775 4.350 0.011 0.000 0.285 32 T C 1.059 175.666 174.700 -0.155 0.000 0.981 32 T CA -0.626 61.304 62.100 -0.283 0.000 0.965 32 T CB 0.668 69.294 68.868 -0.402 0.000 0.927 32 T HN 0.657 nan 8.240 nan 0.000 0.448 33 L N 2.838 124.054 121.223 -0.012 0.000 2.202 33 L HA 0.266 4.613 4.340 0.011 0.000 0.205 33 L C 1.286 178.219 176.870 0.106 0.000 1.083 33 L CA 0.435 55.325 54.840 0.084 0.000 0.790 33 L CB 0.058 42.209 42.059 0.152 0.000 0.942 33 L HN 0.654 nan 8.230 nan 0.000 0.452 34 T N -0.291 114.319 114.554 0.094 0.000 2.933 34 T HA 0.316 4.673 4.350 0.011 0.000 0.305 34 T C -0.571 174.183 174.700 0.090 0.000 1.092 34 T CA -0.751 61.413 62.100 0.105 0.000 1.008 34 T CB 2.170 71.106 68.868 0.112 0.000 1.102 34 T HN -0.158 nan 8.240 nan 0.000 0.469 35 K N 1.306 121.770 120.400 0.107 0.000 2.098 35 K HA 0.580 4.907 4.320 0.011 0.000 0.244 35 K C 0.351 176.997 176.600 0.076 0.000 1.014 35 K CA -0.626 55.718 56.287 0.094 0.000 0.917 35 K CB 0.756 33.325 32.500 0.115 0.000 1.072 35 K HN 0.657 nan 8.250 nan 0.000 0.477 36 A N 1.454 124.313 122.820 0.065 0.000 3.046 36 A HA 0.205 4.532 4.320 0.011 0.000 0.259 36 A C -0.112 177.504 177.584 0.053 0.000 1.843 36 A CA -0.058 52.015 52.037 0.059 0.000 1.451 36 A CB -0.546 18.486 19.000 0.052 0.000 1.025 36 A HN 0.283 nan 8.150 nan 0.000 0.625 37 V N 0.953 120.899 119.914 0.053 0.000 3.040 37 V HA 0.591 4.718 4.120 0.011 0.000 0.312 37 V C 0.064 176.180 176.094 0.038 0.000 1.115 37 V CA -1.116 61.210 62.300 0.043 0.000 0.998 37 V CB 2.153 34.002 31.823 0.045 0.000 1.042 37 V HN 0.872 nan 8.190 nan 0.000 0.433 38 R N 2.730 123.246 120.500 0.028 0.000 2.500 38 R HA 0.427 4.773 4.340 0.011 0.000 0.277 38 R C 0.300 176.611 176.300 0.018 0.000 1.026 38 R CA 0.544 56.655 56.100 0.018 0.000 1.058 38 R CB 0.414 30.722 30.300 0.013 0.000 1.078 38 R HN 0.866 nan 8.270 nan 0.000 0.509 39 N N 0.635 119.341 118.700 0.011 0.000 2.725 39 N HA -0.213 4.533 4.740 0.011 0.000 0.251 39 N C -1.347 174.178 175.510 0.024 0.000 1.031 39 N CA 1.376 54.435 53.050 0.015 0.000 0.720 39 N CB -0.805 37.690 38.487 0.012 0.000 0.930 39 N HN 0.846 nan 8.380 nan 0.000 0.543 40 T N -3.853 110.721 114.554 0.034 0.000 2.926 40 T HA 0.817 5.174 4.350 0.011 0.000 0.289 40 T C -0.136 174.592 174.700 0.047 0.000 1.054 40 T CA -0.845 61.280 62.100 0.041 0.000 1.015 40 T CB 2.539 71.438 68.868 0.053 0.000 1.167 40 T HN -0.082 nan 8.240 nan 0.000 0.526 41 V N -0.070 119.871 119.914 0.045 0.000 2.686 41 V HA 0.842 4.968 4.120 0.011 0.000 0.306 41 V C 0.216 176.344 176.094 0.057 0.000 1.065 41 V CA -0.685 61.638 62.300 0.039 0.000 0.894 41 V CB 1.746 33.575 31.823 0.010 0.000 1.004 41 V HN 1.399 nan 8.190 nan 0.000 0.424 42 G N 3.530 112.372 108.800 0.070 0.000 2.638 42 G HA2 0.821 4.787 3.960 0.011 0.000 0.302 42 G HA3 0.821 4.787 3.960 0.011 0.000 0.302 42 G C -1.247 173.706 174.900 0.087 0.000 1.365 42 G CA -0.810 44.349 45.100 0.100 0.000 0.987 42 G HN 0.582 nan 8.290 nan 0.000 0.495 43 R N -0.123 120.436 120.500 0.098 0.000 2.740 43 R HA 0.792 5.138 4.340 0.011 0.000 0.273 43 R C -1.270 175.066 176.300 0.059 0.000 0.998 43 R CA -1.001 55.151 56.100 0.087 0.000 0.900 43 R CB 2.646 32.990 30.300 0.074 0.000 1.223 43 R HN 0.811 nan 8.270 nan 0.000 0.466 44 A N 2.668 125.476 122.820 -0.021 0.000 2.408 44 A HA 0.682 5.009 4.320 0.011 0.000 0.295 44 A C -1.262 176.188 177.584 -0.224 0.000 1.040 44 A CA -0.641 51.259 52.037 -0.229 0.000 0.707 44 A CB 1.176 20.027 19.000 -0.248 0.000 1.235 44 A HN 0.527 nan 8.150 nan 0.000 0.418 45 L N 1.522 122.576 121.223 -0.281 0.000 2.370 45 L HA 0.479 4.826 4.340 0.011 0.000 0.266 45 L C -0.575 176.166 176.870 -0.215 0.000 1.002 45 L CA -0.943 53.745 54.840 -0.253 0.000 0.818 45 L CB 1.783 43.705 42.059 -0.229 0.000 1.325 45 L HN 0.762 nan 8.230 nan 0.000 0.418 46 Y N 0.760 120.879 120.300 -0.301 0.000 2.425 46 Y HA -0.006 4.551 4.550 0.010 0.000 0.331 46 Y C 1.537 177.262 175.900 -0.291 0.000 1.157 46 Y CA 0.166 58.048 58.100 -0.364 0.000 1.372 46 Y CB 1.406 39.602 38.460 -0.441 0.000 1.253 46 Y HN 0.768 nan 8.280 nan 0.000 0.536 47 S N 1.583 116.773 115.700 -0.849 0.000 2.383 47 S HA -0.105 4.371 4.470 0.011 0.000 0.227 47 S C 1.060 175.354 174.600 -0.510 0.000 1.026 47 S CA 0.682 58.531 58.200 -0.586 0.000 0.981 47 S CB -0.515 62.373 63.200 -0.521 0.000 0.818 47 S HN 0.573 nan 8.310 nan 0.000 0.472 48 S N 3.216 118.514 115.700 -0.671 0.000 2.528 48 S HA 0.409 4.886 4.470 0.011 0.000 0.277 48 S C -2.654 171.904 174.600 -0.071 0.000 1.297 48 S CA -1.615 56.437 58.200 -0.247 0.000 1.052 48 S CB 0.007 63.153 63.200 -0.089 0.000 0.917 48 S HN 0.131 nan 8.310 nan 0.000 0.492 49 P HA 0.168 nan 4.420 nan 0.000 0.265 49 P C -0.624 176.671 177.300 -0.008 0.000 1.187 49 P CA -0.001 63.062 63.100 -0.060 0.000 0.766 49 P CB 0.157 31.800 31.700 -0.094 0.000 0.820 50 I N -0.960 119.609 120.570 -0.001 0.000 2.530 50 I HA 0.410 4.586 4.170 0.011 0.000 0.297 50 I C -0.511 175.638 176.117 0.053 0.000 1.011 50 I CA -0.697 60.629 61.300 0.043 0.000 1.107 50 I CB 1.897 39.924 38.000 0.045 0.000 1.285 50 I HN 0.296 nan 8.210 nan 0.000 0.436 51 H N 5.037 124.094 119.070 -0.021 0.000 2.911 51 H HA 0.310 4.875 4.556 0.016 0.000 0.273 51 H C 0.447 175.774 175.328 -0.001 0.000 1.157 51 H CA -0.431 55.590 56.048 -0.045 0.000 1.402 51 H CB 1.276 31.020 29.762 -0.030 0.000 1.463 51 H HN 0.820 nan 8.280 nan 0.000 0.475 52 I N 6.419 127.075 120.570 0.143 0.000 2.703 52 I HA 0.027 4.203 4.170 0.011 0.000 0.259 52 I C -0.176 176.087 176.117 0.243 0.000 1.151 52 I CA 0.362 61.761 61.300 0.165 0.000 1.470 52 I CB 0.228 38.314 38.000 0.144 0.000 1.112 52 I HN 0.560 nan 8.210 nan 0.000 0.437 53 W N -0.983 120.334 121.300 0.029 0.000 2.988 53 W HA 0.485 5.147 4.660 0.003 0.000 0.355 53 W C -1.817 174.659 176.519 -0.073 0.000 1.233 53 W CA -1.007 56.320 57.345 -0.030 0.000 1.176 53 W CB 0.270 29.752 29.460 0.037 0.000 1.477 53 W HN -0.199 nan 8.180 nan 0.000 0.582 54 D N 0.399 120.881 120.400 0.136 0.000 2.757 54 D HA 0.299 4.945 4.640 0.011 0.000 0.249 54 D C 0.910 177.333 176.300 0.205 0.000 1.168 54 D CA -0.292 53.693 54.000 -0.025 0.000 0.870 54 D CB 2.353 43.102 40.800 -0.085 0.000 1.411 54 D HN 0.347 nan 8.370 nan 0.000 0.525 55 S N 3.769 119.515 115.700 0.077 0.000 2.387 55 S HA -0.100 4.377 4.470 0.011 0.000 0.226 55 S C 1.588 176.286 174.600 0.163 0.000 1.026 55 S CA 0.370 58.720 58.200 0.249 0.000 0.972 55 S CB -0.038 63.250 63.200 0.145 0.000 0.814 55 S HN 0.389 nan 8.310 nan 0.000 0.477 56 K N 1.227 121.685 120.400 0.096 0.000 2.103 56 K HA -0.040 4.286 4.320 0.011 0.000 0.207 56 K C 1.980 178.628 176.600 0.080 0.000 1.048 56 K CA 1.820 58.152 56.287 0.076 0.000 0.930 56 K CB -0.875 31.657 32.500 0.055 0.000 0.716 56 K HN 0.535 nan 8.250 nan 0.000 0.444 57 T N -1.736 112.873 114.554 0.092 0.000 3.042 57 T HA 0.137 4.494 4.350 0.011 0.000 0.245 57 T C 1.253 176.015 174.700 0.102 0.000 1.029 57 T CA 0.862 63.011 62.100 0.081 0.000 1.120 57 T CB 0.416 69.322 68.868 0.063 0.000 0.917 57 T HN 0.423 nan 8.240 nan 0.000 0.467 58 G N 2.058 110.956 108.800 0.163 0.000 2.205 58 G HA2 -0.251 3.715 3.960 0.011 0.000 0.261 58 G HA3 -0.251 3.715 3.960 0.011 0.000 0.261 58 G C 0.081 175.067 174.900 0.143 0.000 0.980 58 G CA -0.105 45.091 45.100 0.159 0.000 0.632 58 G HN 0.449 nan 8.290 nan 0.000 0.533 59 N N -0.049 118.730 118.700 0.132 0.000 2.479 59 N HA 0.477 5.223 4.740 0.011 0.000 0.257 59 N C 0.250 175.868 175.510 0.180 0.000 1.232 59 N CA 0.662 53.781 53.050 0.114 0.000 0.920 59 N CB 1.885 40.415 38.487 0.072 0.000 1.105 59 N HN 1.001 nan 8.380 nan 0.000 0.444 60 V N -0.735 119.287 119.914 0.181 0.000 2.962 60 V HA 0.859 4.985 4.120 0.011 0.000 0.313 60 V C -0.489 175.755 176.094 0.251 0.000 1.099 60 V CA -0.953 61.507 62.300 0.266 0.000 0.971 60 V CB 1.602 33.594 31.823 0.283 0.000 1.028 60 V HN 0.753 nan 8.190 nan 0.000 0.430 61 A N 4.015 127.009 122.820 0.291 0.000 2.351 61 A HA 0.579 4.905 4.320 0.011 0.000 0.257 61 A C 0.137 177.956 177.584 0.392 0.000 1.087 61 A CA -0.571 51.636 52.037 0.283 0.000 0.798 61 A CB 0.019 19.181 19.000 0.271 0.000 1.033 61 A HN 0.941 nan 8.150 nan 0.000 0.488 62 N N 0.310 119.170 118.700 0.267 0.000 2.498 62 N HA 0.647 5.394 4.740 0.011 0.000 0.287 62 N C -1.009 174.684 175.510 0.305 0.000 1.097 62 N CA 0.258 53.436 53.050 0.213 0.000 0.973 62 N CB 1.334 39.869 38.487 0.081 0.000 1.153 62 N HN 0.590 nan 8.380 nan 0.000 0.472 63 F N -1.105 118.956 119.950 0.185 0.000 2.668 63 F HA 0.705 5.237 4.527 0.008 0.000 0.309 63 F C -1.288 174.560 175.800 0.079 0.000 1.117 63 F CA -1.113 56.956 58.000 0.114 0.000 0.951 63 F CB 0.905 39.980 39.000 0.126 0.000 1.323 63 F HN 0.142 nan 8.300 nan 0.000 0.451 64 V N 0.938 121.028 119.914 0.294 0.000 2.841 64 V HA 0.841 4.968 4.120 0.011 0.000 0.310 64 V C -1.530 174.630 176.094 0.109 0.000 1.090 64 V CA 0.042 62.427 62.300 0.143 0.000 0.930 64 V CB 2.179 34.016 31.823 0.024 0.000 1.014 64 V HN 1.264 nan 8.190 nan 0.000 0.425 65 T N 3.850 118.424 114.554 0.033 0.000 2.952 65 T HA 0.738 5.095 4.350 0.011 0.000 0.305 65 T C -0.873 173.791 174.700 -0.059 0.000 1.064 65 T CA 0.136 62.198 62.100 -0.064 0.000 1.008 65 T CB 1.405 70.154 68.868 -0.198 0.000 1.078 65 T HN 1.299 nan 8.240 nan 0.000 0.459 66 S N 3.126 118.811 115.700 -0.024 0.000 2.568 66 S HA 0.978 5.455 4.470 0.011 0.000 0.293 66 S C -1.130 173.555 174.600 0.142 0.000 1.089 66 S CA -0.837 57.322 58.200 -0.068 0.000 0.945 66 S CB 1.475 64.618 63.200 -0.096 0.000 1.077 66 S HN 0.841 nan 8.310 nan 0.000 0.485 67 F N -1.905 118.042 119.950 -0.005 0.000 2.693 67 F HA 0.815 5.348 4.527 0.010 0.000 0.309 67 F C -0.689 175.162 175.800 0.085 0.000 1.129 67 F CA -0.811 57.228 58.000 0.066 0.000 0.948 67 F CB 1.296 40.372 39.000 0.127 0.000 1.315 67 F HN 0.728 nan 8.300 nan 0.000 0.447 68 T N 1.011 115.738 114.554 0.288 0.000 2.841 68 T HA 0.801 5.157 4.350 0.011 0.000 0.283 68 T C -1.192 173.660 174.700 0.254 0.000 1.000 68 T CA -0.486 61.709 62.100 0.158 0.000 0.977 68 T CB 1.207 70.095 68.868 0.033 0.000 0.979 68 T HN 1.067 nan 8.240 nan 0.000 0.446 69 F N 2.036 121.952 119.950 -0.057 0.000 2.640 69 F HA 0.919 5.452 4.527 0.011 0.000 0.324 69 F C -1.849 173.865 175.800 -0.143 0.000 1.077 69 F CA -1.480 56.418 58.000 -0.171 0.000 0.965 69 F CB 1.092 39.795 39.000 -0.496 0.000 1.351 69 F HN 0.454 nan 8.300 nan 0.000 0.487 70 V N 2.461 122.243 119.914 -0.220 0.000 2.760 70 V HA 0.472 4.599 4.120 0.011 0.000 0.309 70 V C -0.640 175.412 176.094 -0.070 0.000 1.077 70 V CA -0.732 61.449 62.300 -0.198 0.000 0.910 70 V CB 1.949 33.724 31.823 -0.081 0.000 1.008 70 V HN 0.745 nan 8.190 nan 0.000 0.424 71 I N 3.480 124.040 120.570 -0.016 0.000 2.378 71 I HA 0.486 4.663 4.170 0.011 0.000 0.291 71 I C -0.951 175.197 176.117 0.051 0.000 0.992 71 I CA -0.265 61.094 61.300 0.099 0.000 1.154 71 I CB 1.831 39.969 38.000 0.231 0.000 1.315 71 I HN 0.519 nan 8.210 nan 0.000 0.448 72 D N 6.057 126.487 120.400 0.050 0.000 2.440 72 D HA 0.514 5.160 4.640 0.011 0.000 0.252 72 D C -0.753 175.571 176.300 0.040 0.000 1.180 72 D CA -0.099 53.918 54.000 0.029 0.000 0.894 72 D CB 2.000 42.812 40.800 0.020 0.000 1.111 72 D HN 0.573 nan 8.370 nan 0.000 0.544 73 A N 3.930 126.769 122.820 0.031 0.000 2.282 73 A HA 0.620 4.946 4.320 0.011 0.000 0.319 73 A C -1.284 176.317 177.584 0.029 0.000 1.121 73 A CA -0.962 51.098 52.037 0.038 0.000 0.836 73 A CB 0.793 19.813 19.000 0.032 0.000 1.146 73 A HN 0.369 nan 8.150 nan 0.000 0.494 74 P HA -0.123 nan 4.420 nan 0.000 0.216 74 P C -0.097 177.230 177.300 0.046 0.000 1.150 74 P CA 1.830 64.958 63.100 0.046 0.000 0.843 74 P CB -0.198 31.537 31.700 0.059 0.000 0.787 75 N N -3.575 115.150 118.700 0.042 0.000 2.927 75 N HA 0.164 4.910 4.740 0.011 0.000 0.248 75 N C -0.028 175.412 175.510 -0.116 0.000 1.443 75 N CA -0.740 52.313 53.050 0.005 0.000 0.870 75 N CB -0.068 38.513 38.487 0.157 0.000 1.444 75 N HN -0.400 nan 8.380 nan 0.000 0.519 76 S N -1.039 114.431 115.700 -0.383 0.000 2.603 76 S HA 0.001 4.477 4.470 0.011 0.000 0.229 76 S C 0.260 174.554 174.600 -0.509 0.000 0.972 76 S CA 0.629 58.536 58.200 -0.488 0.000 0.935 76 S CB -0.754 62.076 63.200 -0.617 0.000 0.769 76 S HN 0.551 nan 8.310 nan 0.000 0.536 77 Y N 0.861 121.170 120.300 0.016 0.000 2.500 77 Y HA 0.308 4.865 4.550 0.011 0.000 0.284 77 Y C 0.798 176.734 175.900 0.060 0.000 1.118 77 Y CA -0.276 57.838 58.100 0.024 0.000 1.241 77 Y CB -0.009 38.463 38.460 0.019 0.000 1.171 77 Y HN 0.122 nan 8.280 nan 0.000 0.540 78 N N 1.360 120.189 118.700 0.214 0.000 2.936 78 N HA 0.341 5.087 4.740 0.011 0.000 0.243 78 N C -1.383 174.225 175.510 0.164 0.000 1.149 78 N CA 0.147 53.317 53.050 0.200 0.000 0.914 78 N CB 1.791 40.384 38.487 0.177 0.000 1.179 78 N HN -0.108 nan 8.380 nan 0.000 0.502 79 V N 0.462 120.493 119.914 0.195 0.000 2.540 79 V HA 0.926 5.052 4.120 0.011 0.000 0.302 79 V C -0.065 176.191 176.094 0.271 0.000 1.035 79 V CA -0.806 61.600 62.300 0.176 0.000 0.873 79 V CB 1.520 33.416 31.823 0.121 0.000 0.992 79 V HN 0.592 nan 8.190 nan 0.000 0.428 80 A N 2.511 125.445 122.820 0.191 0.000 2.599 80 A HA 0.674 5.001 4.320 0.011 0.000 0.290 80 A C -0.114 177.545 177.584 0.125 0.000 1.101 80 A CA -0.356 51.779 52.037 0.162 0.000 0.674 80 A CB 1.680 20.587 19.000 -0.156 0.000 1.277 80 A HN 0.656 nan 8.150 nan 0.000 0.419 81 D N -0.454 120.025 120.400 0.131 0.000 2.355 81 D HA 0.394 5.041 4.640 0.011 0.000 0.206 81 D C 0.870 177.329 176.300 0.266 0.000 1.010 81 D CA 1.796 55.902 54.000 0.177 0.000 0.875 81 D CB 1.072 41.941 40.800 0.116 0.000 0.966 81 D HN 1.240 nan 8.370 nan 0.000 0.512 82 G N 0.329 109.303 108.800 0.289 0.000 2.325 82 G HA2 0.141 4.108 3.960 0.011 0.000 0.285 82 G HA3 0.141 4.108 3.960 0.011 0.000 0.285 82 G C -1.875 173.264 174.900 0.398 0.000 1.303 82 G CA -0.678 44.651 45.100 0.381 0.000 0.970 82 G HN 0.100 nan 8.290 nan 0.000 0.490 83 F N -0.284 119.793 119.950 0.211 0.000 2.631 83 F HA 0.830 5.363 4.527 0.011 0.000 0.308 83 F C -0.657 175.258 175.800 0.191 0.000 1.097 83 F CA -0.220 57.857 58.000 0.128 0.000 0.952 83 F CB 2.388 41.409 39.000 0.036 0.000 1.307 83 F HN 0.740 nan 8.300 nan 0.000 0.450 84 T N 4.462 118.576 114.554 -0.733 0.000 2.933 84 T HA 0.427 4.783 4.350 0.011 0.000 0.305 84 T C -1.957 172.480 174.700 -0.438 0.000 1.092 84 T CA -0.356 61.534 62.100 -0.350 0.000 1.008 84 T CB 1.213 69.978 68.868 -0.172 0.000 1.102 84 T HN 0.509 nan 8.240 nan 0.000 0.469 85 F N 5.737 125.561 119.950 -0.210 0.000 2.420 85 F HA 0.747 5.280 4.527 0.009 0.000 0.342 85 F C -1.175 174.650 175.800 0.042 0.000 1.113 85 F CA -1.331 56.567 58.000 -0.170 0.000 1.059 85 F CB 0.404 39.399 39.000 -0.008 0.000 1.128 85 F HN 0.533 nan 8.300 nan 0.000 0.475 86 F N 4.651 124.091 119.950 -0.850 0.000 2.629 86 F HA 0.809 5.343 4.527 0.012 0.000 0.316 86 F C -1.861 173.510 175.800 -0.716 0.000 1.081 86 F CA -1.991 55.648 58.000 -0.602 0.000 0.954 86 F CB 1.045 39.793 39.000 -0.420 0.000 1.337 86 F HN 0.264 nan 8.300 nan 0.000 0.474 87 I N 1.998 122.366 120.570 -0.337 0.000 2.447 87 I HA 0.780 4.956 4.170 0.011 0.000 0.287 87 I C -0.466 175.593 176.117 -0.097 0.000 1.023 87 I CA -0.691 60.421 61.300 -0.313 0.000 1.083 87 I CB 1.547 39.436 38.000 -0.186 0.000 1.245 87 I HN 1.033 nan 8.210 nan 0.000 0.434 88 A N 6.508 129.272 122.820 -0.093 0.000 2.583 88 A HA 0.899 5.225 4.320 0.011 0.000 0.289 88 A C -2.837 174.726 177.584 -0.036 0.000 1.151 88 A CA -1.494 50.542 52.037 -0.002 0.000 0.695 88 A CB 0.885 19.959 19.000 0.123 0.000 1.290 88 A HN 0.431 nan 8.150 nan 0.000 0.419 89 P HA 0.134 nan 4.420 nan 0.000 0.266 89 P C 1.098 178.364 177.300 -0.056 0.000 1.186 89 P CA -0.144 62.933 63.100 -0.038 0.000 0.767 89 P CB 0.442 32.123 31.700 -0.032 0.000 0.820 90 V N 1.732 121.605 119.914 -0.069 0.000 2.380 90 V HA -0.242 3.884 4.120 0.011 0.000 0.251 90 V C 1.382 177.432 176.094 -0.073 0.000 1.063 90 V CA 2.529 64.780 62.300 -0.082 0.000 1.055 90 V CB -1.015 30.756 31.823 -0.088 0.000 0.657 90 V HN 0.733 nan 8.190 nan 0.000 0.455 91 D N -1.322 119.041 120.400 -0.061 0.000 2.395 91 D HA 0.023 4.670 4.640 0.011 0.000 0.226 91 D C 0.824 177.095 176.300 -0.047 0.000 1.146 91 D CA -0.023 53.944 54.000 -0.055 0.000 0.830 91 D CB -0.583 40.186 40.800 -0.051 0.000 0.958 91 D HN 0.272 nan 8.370 nan 0.000 0.501 92 T N 0.937 115.467 114.554 -0.040 0.000 2.891 92 T HA 0.019 4.375 4.350 0.011 0.000 0.296 92 T C 0.025 174.704 174.700 -0.035 0.000 1.025 92 T CA 0.222 62.303 62.100 -0.031 0.000 1.149 92 T CB 0.204 69.084 68.868 0.020 0.000 1.007 92 T HN -0.010 nan 8.240 nan 0.000 0.528 93 K N 4.994 125.358 120.400 -0.060 0.000 2.295 93 K HA 0.476 4.802 4.320 0.011 0.000 0.239 93 K C -2.667 173.874 176.600 -0.099 0.000 0.991 93 K CA -2.474 53.776 56.287 -0.062 0.000 0.845 93 K CB 1.291 33.758 32.500 -0.056 0.000 1.197 93 K HN 0.337 nan 8.250 nan 0.000 0.441 94 P HA 0.044 nan 4.420 nan 0.000 0.265 94 P C -0.148 177.070 177.300 -0.137 0.000 1.193 94 P CA 0.214 63.236 63.100 -0.130 0.000 0.765 94 P CB 0.638 32.289 31.700 -0.082 0.000 0.823 95 Q N 0.905 120.595 119.800 -0.183 0.000 2.514 95 Q HA 0.313 4.659 4.340 0.011 0.000 0.169 95 Q C 0.165 176.088 176.000 -0.129 0.000 1.027 95 Q CA -0.298 55.404 55.803 -0.168 0.000 0.988 95 Q CB -0.444 28.161 28.738 -0.221 0.000 2.123 95 Q HN 0.301 nan 8.270 nan 0.000 0.480 96 T N 0.975 115.446 114.554 -0.139 0.000 2.928 96 T HA 0.307 4.664 4.350 0.011 0.000 0.305 96 T C 0.493 175.213 174.700 0.032 0.000 1.035 96 T CA 0.244 62.280 62.100 -0.106 0.000 1.145 96 T CB 0.335 69.000 68.868 -0.338 0.000 0.963 96 T HN 0.562 nan 8.240 nan 0.000 0.545 97 G N 0.757 109.591 108.800 0.057 0.000 2.531 97 G HA2 0.577 4.543 3.960 0.011 0.000 0.253 97 G HA3 0.577 4.543 3.960 0.011 0.000 0.253 97 G C 0.874 175.873 174.900 0.166 0.000 1.439 97 G CA -0.122 45.029 45.100 0.086 0.000 1.056 97 G HN 1.136 nan 8.290 nan 0.000 0.555 98 G N -0.677 108.189 108.800 0.110 0.000 2.611 98 G HA2 -0.015 3.952 3.960 0.011 0.000 0.301 98 G HA3 -0.015 3.952 3.960 0.011 0.000 0.301 98 G C 1.504 176.484 174.900 0.133 0.000 1.233 98 G CA 1.066 46.223 45.100 0.095 0.000 0.993 98 G HN 1.810 nan 8.290 nan 0.000 0.553 99 G N -1.296 107.600 108.800 0.161 0.000 2.625 99 G HA2 0.131 4.097 3.960 0.011 0.000 0.214 99 G HA3 0.131 4.097 3.960 0.011 0.000 0.214 99 G C 1.289 176.267 174.900 0.130 0.000 1.132 99 G CA 1.527 46.762 45.100 0.226 0.000 0.782 99 G HN 0.607 nan 8.290 nan 0.000 0.538 100 Y N -0.278 120.124 120.300 0.170 0.000 2.490 100 Y HA 0.313 4.869 4.550 0.010 0.000 0.281 100 Y C 1.643 177.559 175.900 0.027 0.000 1.174 100 Y CA -0.378 57.739 58.100 0.027 0.000 1.295 100 Y CB 0.092 38.535 38.460 -0.028 0.000 1.062 100 Y HN 0.001 nan 8.280 nan 0.000 0.522 101 L N -0.392 120.917 121.223 0.143 0.000 4.367 101 L HA -0.381 3.965 4.340 0.011 0.000 0.424 101 L C 1.455 178.288 176.870 -0.061 0.000 1.152 101 L CA 0.839 55.714 54.840 0.058 0.000 0.974 101 L CB -1.996 40.100 42.059 0.062 0.000 2.012 101 L HN 0.525 nan 8.230 nan 0.000 0.922 102 G N -1.924 106.840 108.800 -0.061 0.000 2.159 102 G HA2 -0.286 3.680 3.960 0.011 0.000 0.256 102 G HA3 -0.286 3.680 3.960 0.011 0.000 0.256 102 G C 0.450 175.137 174.900 -0.355 0.000 0.977 102 G CA 0.364 45.364 45.100 -0.166 0.000 0.652 102 G HN 0.315 nan 8.290 nan 0.000 0.531 103 V N -1.371 118.286 119.914 -0.428 0.000 3.539 103 V HA 0.532 4.659 4.120 0.011 0.000 0.262 103 V C 0.398 175.955 176.094 -0.895 0.000 1.381 103 V CA 0.906 62.713 62.300 -0.822 0.000 1.060 103 V CB 0.180 31.383 31.823 -1.034 0.000 0.842 103 V HN 0.223 nan 8.190 nan 0.000 0.445 104 F N -0.269 119.594 119.950 -0.144 0.000 2.640 104 F HA 0.545 5.078 4.527 0.010 0.000 0.324 104 F C 0.872 176.594 175.800 -0.130 0.000 1.077 104 F CA -0.903 57.026 58.000 -0.118 0.000 0.965 104 F CB 1.315 40.261 39.000 -0.090 0.000 1.351 104 F HN -0.263 nan 8.300 nan 0.000 0.487 105 N N -0.533 118.171 118.700 0.006 0.000 2.166 105 N HA 0.120 4.866 4.740 0.011 0.000 0.213 105 N C -0.629 174.634 175.510 -0.412 0.000 1.222 105 N CA 0.294 53.135 53.050 -0.348 0.000 0.900 105 N CB 1.541 39.888 38.487 -0.234 0.000 1.055 105 N HN 0.374 nan 8.380 nan 0.000 0.515 106 S N -0.196 115.464 115.700 -0.066 0.000 2.570 106 S HA 0.275 4.751 4.470 0.011 0.000 0.270 106 S C 0.080 174.654 174.600 -0.043 0.000 1.149 106 S CA -0.611 57.595 58.200 0.010 0.000 0.837 106 S CB 1.334 64.510 63.200 -0.041 0.000 1.124 106 S HN 0.167 nan 8.310 nan 0.000 0.465 107 K N 0.736 121.112 120.400 -0.040 0.000 2.400 107 K HA 0.237 4.563 4.320 0.011 0.000 0.194 107 K C -0.297 176.282 176.600 -0.034 0.000 1.033 107 K CA 0.049 56.268 56.287 -0.112 0.000 1.021 107 K CB -0.122 32.428 32.500 0.082 0.000 0.808 107 K HN 0.373 nan 8.250 nan 0.000 0.505 108 D N 1.085 121.485 120.400 0.000 0.000 2.312 108 D HA 0.011 4.658 4.640 0.011 0.000 0.248 108 D C -0.939 175.382 176.300 0.036 0.000 1.086 108 D CA -0.419 53.605 54.000 0.039 0.000 0.948 108 D CB 0.673 41.503 40.800 0.050 0.000 1.162 108 D HN 0.010 nan 8.370 nan 0.000 0.446 109 Y N 1.194 121.465 120.300 -0.049 0.000 2.496 109 Y HA 0.071 4.627 4.550 0.010 0.000 0.334 109 Y C -0.125 175.759 175.900 -0.027 0.000 1.080 109 Y CA 0.136 58.205 58.100 -0.052 0.000 1.355 109 Y CB 0.500 38.938 38.460 -0.036 0.000 1.193 109 Y HN 0.108 nan 8.280 nan 0.000 0.523 110 D N 5.208 125.397 120.400 -0.352 0.000 2.454 110 D HA 0.140 4.786 4.640 0.011 0.000 0.247 110 D C 0.465 176.572 176.300 -0.322 0.000 1.129 110 D CA -0.731 53.148 54.000 -0.202 0.000 0.877 110 D CB 1.082 41.812 40.800 -0.117 0.000 1.082 110 D HN 0.638 nan 8.370 nan 0.000 0.537 111 K N 1.028 121.340 120.400 -0.147 0.000 2.103 111 K HA -0.192 4.135 4.320 0.011 0.000 0.207 111 K C 1.499 178.072 176.600 -0.044 0.000 1.048 111 K CA 2.029 58.284 56.287 -0.054 0.000 0.930 111 K CB -0.868 31.708 32.500 0.127 0.000 0.716 111 K HN 0.339 nan 8.250 nan 0.000 0.444 112 T N -2.229 112.305 114.554 -0.033 0.000 3.051 112 T HA -0.049 4.307 4.350 0.011 0.000 0.269 112 T C 2.015 176.696 174.700 -0.032 0.000 1.127 112 T CA 1.042 63.130 62.100 -0.019 0.000 1.107 112 T CB -0.359 68.500 68.868 -0.015 0.000 0.898 112 T HN 0.313 nan 8.240 nan 0.000 0.517 113 S N 1.541 117.208 115.700 -0.055 0.000 2.368 113 S HA -0.170 4.307 4.470 0.011 0.000 0.225 113 S C 1.191 175.778 174.600 -0.021 0.000 1.030 113 S CA 1.444 59.623 58.200 -0.035 0.000 0.999 113 S CB -0.760 62.439 63.200 -0.002 0.000 0.844 113 S HN 0.758 nan 8.310 nan 0.000 0.459 114 Q N 0.814 120.609 119.800 -0.009 0.000 2.411 114 Q HA -0.139 4.207 4.340 0.011 0.000 0.305 114 Q C -0.819 175.198 176.000 0.028 0.000 1.273 114 Q CA 0.778 56.596 55.803 0.025 0.000 0.895 114 Q CB -2.223 26.537 28.738 0.036 0.000 1.198 114 Q HN 0.434 nan 8.270 nan 0.000 0.470 115 T N 0.023 114.605 114.554 0.046 0.000 2.841 115 T HA 0.581 4.938 4.350 0.011 0.000 0.285 115 T C -0.474 174.330 174.700 0.172 0.000 0.991 115 T CA -0.481 61.643 62.100 0.040 0.000 0.966 115 T CB 2.001 70.772 68.868 -0.161 0.000 0.962 115 T HN 0.302 nan 8.240 nan 0.000 0.438 116 V N 0.989 120.987 119.914 0.139 0.000 2.604 116 V HA 1.024 5.150 4.120 0.011 0.000 0.305 116 V C -0.774 175.426 176.094 0.178 0.000 1.043 116 V CA -0.802 61.616 62.300 0.198 0.000 0.888 116 V CB 1.173 33.079 31.823 0.139 0.000 0.995 116 V HN 1.144 nan 8.190 nan 0.000 0.429 117 A N 4.401 127.366 122.820 0.242 0.000 2.435 117 A HA 0.878 5.204 4.320 0.011 0.000 0.304 117 A C -1.046 176.645 177.584 0.179 0.000 1.064 117 A CA -0.675 51.479 52.037 0.194 0.000 0.727 117 A CB 2.246 21.354 19.000 0.180 0.000 1.284 117 A HN 1.425 nan 8.150 nan 0.000 0.415 118 V N 2.803 122.823 119.914 0.177 0.000 2.334 118 V HA 0.365 4.491 4.120 0.011 0.000 0.281 118 V C -0.041 176.013 176.094 -0.066 0.000 1.016 118 V CA -0.316 62.028 62.300 0.073 0.000 0.832 118 V CB 0.912 32.845 31.823 0.184 0.000 0.999 118 V HN 1.006 nan 8.190 nan 0.000 0.439 119 E N 4.249 124.330 120.200 -0.198 0.000 2.222 119 E HA 0.679 5.035 4.350 0.011 0.000 0.272 119 E C -1.552 174.752 176.600 -0.493 0.000 0.982 119 E CA -0.754 55.543 56.400 -0.172 0.000 0.842 119 E CB 1.783 31.472 29.700 -0.018 0.000 1.144 119 E HN 0.406 nan 8.360 nan 0.000 0.397 120 F N 1.307 121.254 119.950 -0.005 0.000 2.564 120 F HA 0.216 4.749 4.527 0.010 0.000 0.368 120 F C -0.543 175.383 175.800 0.209 0.000 1.127 120 F CA -0.974 56.989 58.000 -0.061 0.000 1.170 120 F CB 1.266 40.203 39.000 -0.106 0.000 1.397 120 F HN 0.437 nan 8.300 nan 0.000 0.493 121 D N 1.521 122.057 120.400 0.226 0.000 2.317 121 D HA 0.192 4.838 4.640 0.011 0.000 0.234 121 D C 0.871 177.358 176.300 0.311 0.000 1.112 121 D CA -0.109 53.991 54.000 0.167 0.000 0.840 121 D CB 1.386 42.057 40.800 -0.214 0.000 1.078 121 D HN 0.496 nan 8.370 nan 0.000 0.486 122 T N 0.940 115.726 114.554 0.387 0.000 3.134 122 T HA 0.266 4.622 4.350 0.011 0.000 0.260 122 T C 0.124 175.020 174.700 0.328 0.000 1.027 122 T CA -0.548 61.745 62.100 0.320 0.000 0.913 122 T CB -0.408 68.646 68.868 0.309 0.000 1.046 122 T HN 0.228 nan 8.240 nan 0.000 0.553 123 F N 1.675 121.743 119.950 0.197 0.000 2.588 123 F HA 0.503 5.036 4.527 0.010 0.000 0.314 123 F C -1.587 174.347 175.800 0.223 0.000 1.134 123 F CA -2.037 56.072 58.000 0.180 0.000 0.961 123 F CB 1.474 40.552 39.000 0.130 0.000 1.239 123 F HN 0.095 nan 8.300 nan 0.000 0.448 124 Y N 5.593 125.639 120.300 -0.423 0.000 2.486 124 Y HA 0.353 4.909 4.550 0.010 0.000 0.348 124 Y C -0.814 174.880 175.900 -0.342 0.000 1.000 124 Y CA -0.767 57.151 58.100 -0.302 0.000 1.253 124 Y CB 0.025 38.297 38.460 -0.314 0.000 1.140 124 Y HN 0.507 nan 8.280 nan 0.000 0.526 125 N N 3.667 122.042 118.700 -0.542 0.000 2.527 125 N HA 0.108 4.855 4.740 0.011 0.000 0.236 125 N C 1.007 175.831 175.510 -1.142 0.000 0.999 125 N CA 0.104 52.685 53.050 -0.781 0.000 0.935 125 N CB 1.134 38.974 38.487 -1.077 0.000 1.132 125 N HN 0.687 nan 8.380 nan 0.000 0.511 126 T N -1.046 112.815 114.554 -1.155 0.000 2.822 126 T HA -0.256 4.101 4.350 0.011 0.000 0.270 126 T C 1.813 176.213 174.700 -0.500 0.000 1.064 126 T CA 1.138 62.667 62.100 -0.952 0.000 1.131 126 T CB -0.197 68.331 68.868 -0.567 0.000 0.858 126 T HN 0.428 nan 8.240 nan 0.000 0.483 127 A N 0.752 123.251 122.820 -0.535 0.000 2.015 127 A HA 0.159 4.486 4.320 0.011 0.000 0.219 127 A C 1.905 179.430 177.584 -0.099 0.000 1.163 127 A CA 1.253 53.124 52.037 -0.276 0.000 0.646 127 A CB -0.825 18.055 19.000 -0.200 0.000 0.806 127 A HN 1.026 nan 8.150 nan 0.000 0.448 128 W N -2.677 118.598 121.300 -0.042 0.000 2.120 128 W HA 0.414 5.081 4.660 0.011 0.000 0.227 128 W C -0.760 175.785 176.519 0.044 0.000 0.910 128 W CA -0.472 56.872 57.345 -0.002 0.000 1.111 128 W CB -0.003 29.444 29.460 -0.023 0.000 0.887 128 W HN -0.161 nan 8.180 nan 0.000 0.598 129 D N 2.773 123.118 120.400 -0.091 0.000 2.358 129 D HA 0.189 4.836 4.640 0.011 0.000 0.244 129 D C -2.181 174.220 176.300 0.169 0.000 1.163 129 D CA -1.481 52.619 54.000 0.166 0.000 0.945 129 D CB 0.356 41.297 40.800 0.235 0.000 1.152 129 D HN -0.277 nan 8.370 nan 0.000 0.451 130 P HA -0.011 nan 4.420 nan 0.000 0.263 130 P C 0.597 177.840 177.300 -0.096 0.000 1.195 130 P CA 0.179 63.225 63.100 -0.091 0.000 0.762 130 P CB 0.409 31.956 31.700 -0.256 0.000 0.799 131 S N 2.364 118.037 115.700 -0.045 0.000 2.447 131 S HA -0.174 4.302 4.470 0.011 0.000 0.233 131 S C 1.391 175.830 174.600 -0.269 0.000 1.006 131 S CA 0.977 59.134 58.200 -0.071 0.000 0.957 131 S CB -0.993 62.212 63.200 0.008 0.000 0.773 131 S HN 0.528 nan 8.310 nan 0.000 0.507 132 N N 2.077 120.630 118.700 -0.246 0.000 2.573 132 N HA 0.082 4.828 4.740 0.011 0.000 0.187 132 N C 1.351 176.630 175.510 -0.385 0.000 1.107 132 N CA 0.939 53.842 53.050 -0.244 0.000 0.918 132 N CB -1.249 37.145 38.487 -0.155 0.000 0.966 132 N HN 0.652 nan 8.380 nan 0.000 0.448 133 G N -0.745 107.633 108.800 -0.702 0.000 2.168 133 G HA2 -0.279 3.687 3.960 0.011 0.000 0.263 133 G HA3 -0.279 3.687 3.960 0.011 0.000 0.263 133 G C -0.546 174.115 174.900 -0.398 0.000 0.977 133 G CA 0.372 44.882 45.100 -0.985 0.000 0.659 133 G HN 0.498 nan 8.290 nan 0.000 0.533 134 D N 0.170 120.438 120.400 -0.220 0.000 2.357 134 D HA 0.308 4.954 4.640 0.011 0.000 0.242 134 D C 1.226 177.636 176.300 0.184 0.000 1.153 134 D CA -0.153 53.827 54.000 -0.035 0.000 0.918 134 D CB 0.542 41.344 40.800 0.004 0.000 1.181 134 D HN 0.343 nan 8.370 nan 0.000 0.435 135 R N 1.075 121.697 120.500 0.203 0.000 2.694 135 R HA 0.226 4.572 4.340 0.011 0.000 0.268 135 R C 0.162 176.838 176.300 0.626 0.000 1.061 135 R CA -0.034 56.273 56.100 0.345 0.000 1.133 135 R CB 0.486 30.774 30.300 -0.020 0.000 1.020 135 R HN 0.635 nan 8.270 nan 0.000 0.475 136 H N -0.454 118.966 119.070 0.582 0.000 3.024 136 H HA 0.293 4.855 4.556 0.010 0.000 0.324 136 H C -1.022 174.496 175.328 0.317 0.000 1.347 136 H CA -0.904 55.413 56.048 0.447 0.000 1.182 136 H CB 0.573 30.475 29.762 0.234 0.000 1.889 136 H HN 0.371 nan 8.280 nan 0.000 0.528 137 I N 1.062 121.735 120.570 0.171 0.000 2.385 137 I HA 0.577 4.754 4.170 0.011 0.000 0.294 137 I C 0.727 176.815 176.117 -0.047 0.000 0.988 137 I CA -0.226 60.950 61.300 -0.206 0.000 1.265 137 I CB 1.730 39.575 38.000 -0.259 0.000 1.388 137 I HN 0.768 nan 8.210 nan 0.000 0.480 138 G N 5.962 114.695 108.800 -0.111 0.000 2.619 138 G HA2 0.720 4.687 3.960 0.011 0.000 0.296 138 G HA3 0.720 4.687 3.960 0.011 0.000 0.296 138 G C -1.174 173.712 174.900 -0.023 0.000 1.334 138 G CA -0.567 44.547 45.100 0.022 0.000 0.934 138 G HN 0.451 nan 8.290 nan 0.000 0.476 139 I N 1.629 122.214 120.570 0.025 0.000 2.330 139 I HA 0.250 4.426 4.170 0.011 0.000 0.289 139 I C -0.982 175.168 176.117 0.055 0.000 1.001 139 I CA -0.703 60.626 61.300 0.048 0.000 1.193 139 I CB 1.664 39.700 38.000 0.060 0.000 1.345 139 I HN 0.221 nan 8.210 nan 0.000 0.461 140 D N 6.305 126.749 120.400 0.074 0.000 2.217 140 D HA 0.375 5.021 4.640 0.011 0.000 0.243 140 D C -0.622 175.717 176.300 0.065 0.000 1.054 140 D CA -0.137 53.870 54.000 0.012 0.000 0.838 140 D CB 2.831 43.644 40.800 0.023 0.000 1.162 140 D HN 0.175 nan 8.370 nan 0.000 0.472 141 V N 2.998 122.903 119.914 -0.015 0.000 2.462 141 V HA 0.291 4.418 4.120 0.011 0.000 0.288 141 V C -0.446 175.599 176.094 -0.082 0.000 1.020 141 V CA -0.555 61.778 62.300 0.056 0.000 0.857 141 V CB 0.521 32.419 31.823 0.125 0.000 1.013 141 V HN 0.593 nan 8.190 nan 0.000 0.431 142 N N 2.941 121.574 118.700 -0.112 0.000 2.782 142 N HA -0.160 4.586 4.740 0.011 0.000 0.251 142 N C -0.180 175.019 175.510 -0.518 0.000 1.101 142 N CA 1.592 54.471 53.050 -0.285 0.000 0.764 142 N CB -1.307 36.695 38.487 -0.808 0.000 1.122 142 N HN 1.169 nan 8.380 nan 0.000 0.561 143 S N -1.054 114.081 115.700 -0.942 0.000 2.565 143 S HA 0.459 4.936 4.470 0.011 0.000 0.274 143 S C 0.162 173.991 174.600 -1.285 0.000 1.144 143 S CA -0.678 57.003 58.200 -0.865 0.000 0.849 143 S CB 0.862 63.853 63.200 -0.349 0.000 1.103 143 S HN 0.014 nan 8.310 nan 0.000 0.455 144 I N 2.649 122.683 120.570 -0.892 0.000 3.428 144 I HA 0.335 4.511 4.170 0.011 0.000 0.286 144 I C 0.753 176.570 176.117 -0.499 0.000 1.287 144 I CA 0.758 61.628 61.300 -0.717 0.000 1.396 144 I CB -0.352 37.150 38.000 -0.829 0.000 1.062 144 I HN 0.550 nan 8.210 nan 0.000 0.471 145 K N 1.045 121.242 120.400 -0.339 0.000 2.268 145 K HA 0.282 4.609 4.320 0.011 0.000 0.276 145 K C -0.015 176.564 176.600 -0.035 0.000 1.080 145 K CA -0.274 55.988 56.287 -0.043 0.000 0.910 145 K CB 0.566 33.085 32.500 0.033 0.000 1.163 145 K HN 0.090 nan 8.250 nan 0.000 0.465 146 S N 3.792 119.520 115.700 0.046 0.000 2.566 146 S HA -0.017 4.459 4.470 0.011 0.000 0.280 146 S C 1.597 176.221 174.600 0.040 0.000 1.343 146 S CA -0.375 57.850 58.200 0.042 0.000 1.036 146 S CB 0.397 63.662 63.200 0.108 0.000 0.866 146 S HN 0.732 nan 8.310 nan 0.000 0.526 147 I N -1.015 119.577 120.570 0.037 0.000 2.876 147 I HA 0.246 4.423 4.170 0.011 0.000 0.264 147 I C 0.609 176.750 176.117 0.041 0.000 1.204 147 I CA 0.592 61.916 61.300 0.039 0.000 1.485 147 I CB -0.089 37.937 38.000 0.043 0.000 1.103 147 I HN 0.522 nan 8.210 nan 0.000 0.446 148 N N 0.406 119.134 118.700 0.048 0.000 2.367 148 N HA 0.394 5.141 4.740 0.011 0.000 0.278 148 N C -0.939 174.607 175.510 0.060 0.000 1.117 148 N CA -0.303 52.774 53.050 0.045 0.000 0.867 148 N CB 1.974 40.484 38.487 0.038 0.000 1.649 148 N HN 0.249 nan 8.380 nan 0.000 0.479 149 T N -0.564 114.029 114.554 0.065 0.000 2.838 149 T HA 0.551 4.907 4.350 0.011 0.000 0.292 149 T C -1.321 173.432 174.700 0.088 0.000 1.113 149 T CA -0.769 61.393 62.100 0.102 0.000 1.008 149 T CB 2.155 71.095 68.868 0.121 0.000 1.259 149 T HN 0.271 nan 8.240 nan 0.000 0.520 150 K N 1.127 121.607 120.400 0.132 0.000 2.619 150 K HA 0.377 4.703 4.320 0.011 0.000 0.251 150 K C -0.846 175.881 176.600 0.212 0.000 0.987 150 K CA -0.346 56.017 56.287 0.126 0.000 0.844 150 K CB 2.330 34.886 32.500 0.094 0.000 1.237 150 K HN 0.827 nan 8.250 nan 0.000 0.447 151 S N 2.374 118.188 115.700 0.191 0.000 2.560 151 S HA 0.195 4.671 4.470 0.011 0.000 0.284 151 S C -0.538 174.273 174.600 0.352 0.000 1.327 151 S CA -0.118 58.234 58.200 0.253 0.000 1.055 151 S CB 0.204 63.488 63.200 0.139 0.000 0.868 151 S HN 0.536 nan 8.310 nan 0.000 0.506 152 W N 2.027 123.425 121.300 0.164 0.000 2.839 152 W HA 0.641 5.308 4.660 0.012 0.000 0.334 152 W C -1.237 175.385 176.519 0.171 0.000 1.064 152 W CA -1.199 56.257 57.345 0.185 0.000 1.236 152 W CB 0.689 30.292 29.460 0.239 0.000 1.405 152 W HN 0.637 nan 8.180 nan 0.000 0.478 153 A N 7.387 130.200 122.820 -0.011 0.000 2.260 153 A HA 0.461 4.788 4.320 0.011 0.000 0.312 153 A C -0.760 176.538 177.584 -0.477 0.000 1.321 153 A CA -0.758 51.132 52.037 -0.245 0.000 0.928 153 A CB 0.411 19.364 19.000 -0.079 0.000 1.158 153 A HN 0.868 nan 8.150 nan 0.000 0.542 154 L N 2.893 123.629 121.223 -0.811 0.000 2.499 154 L HA 0.113 4.459 4.340 0.011 0.000 0.273 154 L C -0.232 176.444 176.870 -0.324 0.000 1.195 154 L CA 0.632 55.075 54.840 -0.661 0.000 0.882 154 L CB 0.541 42.195 42.059 -0.674 0.000 1.133 154 L HN 0.764 nan 8.230 nan 0.000 0.483 155 Q N 4.564 124.196 119.800 -0.279 0.000 2.430 155 Q HA 0.161 4.508 4.340 0.011 0.000 0.245 155 Q C -0.438 175.444 176.000 -0.196 0.000 1.021 155 Q CA -0.480 55.090 55.803 -0.389 0.000 0.867 155 Q CB 0.908 29.156 28.738 -0.818 0.000 1.210 155 Q HN 0.583 nan 8.270 nan 0.000 0.487 156 N N 0.863 119.467 118.700 -0.158 0.000 2.412 156 N HA 0.027 4.773 4.740 0.011 0.000 0.258 156 N C 1.059 176.525 175.510 -0.073 0.000 1.236 156 N CA 1.796 54.790 53.050 -0.094 0.000 0.882 156 N CB 0.412 38.834 38.487 -0.107 0.000 1.066 156 N HN 0.780 nan 8.380 nan 0.000 0.465 157 G N 1.974 110.751 108.800 -0.039 0.000 2.220 157 G HA2 -0.304 3.662 3.960 0.011 0.000 0.269 157 G HA3 -0.304 3.662 3.960 0.011 0.000 0.269 157 G C 0.086 174.964 174.900 -0.037 0.000 0.977 157 G CA 0.433 45.513 45.100 -0.033 0.000 0.634 157 G HN 0.602 nan 8.290 nan 0.000 0.539 158 K N 1.242 121.618 120.400 -0.039 0.000 2.098 158 K HA 0.416 4.742 4.320 0.011 0.000 0.258 158 K C 0.502 177.123 176.600 0.035 0.000 0.973 158 K CA -0.365 55.916 56.287 -0.010 0.000 0.898 158 K CB 0.990 33.456 32.500 -0.056 0.000 1.057 158 K HN 0.619 nan 8.250 nan 0.000 0.447 159 E N 0.824 121.036 120.200 0.020 0.000 2.249 159 E HA 0.481 4.838 4.350 0.011 0.000 0.280 159 E C -1.149 175.405 176.600 -0.077 0.000 1.016 159 E CA -0.924 55.433 56.400 -0.072 0.000 0.830 159 E CB 1.494 31.159 29.700 -0.060 0.000 1.081 159 E HN 0.457 nan 8.360 nan 0.000 0.395 160 A N 3.714 126.317 122.820 -0.363 0.000 2.330 160 A HA 0.439 4.766 4.320 0.011 0.000 0.327 160 A C -0.960 176.414 177.584 -0.351 0.000 1.155 160 A CA -0.983 50.729 52.037 -0.542 0.000 0.803 160 A CB 0.653 19.105 19.000 -0.914 0.000 1.208 160 A HN 0.755 nan 8.150 nan 0.000 0.477 161 N N 0.193 118.734 118.700 -0.265 0.000 2.421 161 N HA 0.559 5.305 4.740 0.011 0.000 0.285 161 N C -1.033 174.324 175.510 -0.255 0.000 1.027 161 N CA -0.448 52.484 53.050 -0.196 0.000 0.918 161 N CB 2.177 40.582 38.487 -0.136 0.000 1.152 161 N HN 0.332 nan 8.380 nan 0.000 0.485 162 V N 1.867 121.541 119.914 -0.399 0.000 2.680 162 V HA 0.529 4.656 4.120 0.011 0.000 0.309 162 V C -0.475 175.336 176.094 -0.471 0.000 1.052 162 V CA -0.757 61.252 62.300 -0.485 0.000 0.908 162 V CB 2.056 33.360 31.823 -0.866 0.000 1.001 162 V HN 0.350 nan 8.190 nan 0.000 0.431 163 V N 5.470 125.220 119.914 -0.273 0.000 2.540 163 V HA 0.567 4.693 4.120 0.011 0.000 0.302 163 V C -0.511 175.504 176.094 -0.131 0.000 1.035 163 V CA -0.407 61.777 62.300 -0.194 0.000 0.873 163 V CB 1.881 33.632 31.823 -0.120 0.000 0.992 163 V HN 0.676 nan 8.190 nan 0.000 0.428 164 I N 3.821 124.333 120.570 -0.097 0.000 2.436 164 I HA 0.814 4.991 4.170 0.011 0.000 0.289 164 I C 0.065 176.173 176.117 -0.015 0.000 1.010 164 I CA -0.477 60.812 61.300 -0.017 0.000 1.098 164 I CB 1.971 39.987 38.000 0.026 0.000 1.266 164 I HN 0.706 nan 8.210 nan 0.000 0.434 165 A N 5.943 128.732 122.820 -0.052 0.000 2.401 165 A HA 0.825 5.151 4.320 0.011 0.000 0.310 165 A C -1.630 175.825 177.584 -0.215 0.000 1.075 165 A CA -0.415 51.545 52.037 -0.129 0.000 0.746 165 A CB 1.556 20.495 19.000 -0.101 0.000 1.277 165 A HN 0.565 nan 8.150 nan 0.000 0.425 166 F N 2.230 121.806 119.950 -0.624 0.000 2.539 166 F HA 0.476 5.008 4.527 0.008 0.000 0.318 166 F C -0.392 175.198 175.800 -0.350 0.000 1.135 166 F CA -0.649 56.993 58.000 -0.596 0.000 0.915 166 F CB 1.676 40.030 39.000 -1.077 0.000 1.176 166 F HN 0.623 nan 8.300 nan 0.000 0.440 167 N N 4.882 123.111 118.700 -0.784 0.000 2.511 167 N HA 0.393 5.139 4.740 0.011 0.000 0.249 167 N C 0.278 175.296 175.510 -0.820 0.000 0.971 167 N CA 0.142 52.860 53.050 -0.554 0.000 0.938 167 N CB 1.831 40.102 38.487 -0.360 0.000 1.131 167 N HN 0.842 nan 8.380 nan 0.000 0.505 168 A N 3.454 125.951 122.820 -0.537 0.000 2.067 168 A HA -0.029 4.297 4.320 0.011 0.000 0.219 168 A C 2.037 179.489 177.584 -0.221 0.000 1.158 168 A CA 1.496 53.325 52.037 -0.346 0.000 0.661 168 A CB -0.309 18.698 19.000 0.011 0.000 0.801 168 A HN 0.758 nan 8.150 nan 0.000 0.452 169 A N -0.309 122.395 122.820 -0.192 0.000 1.930 169 A HA -0.043 4.284 4.320 0.011 0.000 0.217 169 A C 2.196 179.697 177.584 -0.139 0.000 1.175 169 A CA 2.193 54.155 52.037 -0.125 0.000 0.627 169 A CB -0.784 18.156 19.000 -0.101 0.000 0.815 169 A HN 0.738 nan 8.150 nan 0.000 0.443 170 T N -4.883 109.551 114.554 -0.201 0.000 3.044 170 T HA 0.150 4.507 4.350 0.011 0.000 0.260 170 T C 0.508 175.096 174.700 -0.188 0.000 1.019 170 T CA 0.290 62.291 62.100 -0.165 0.000 0.921 170 T CB -0.144 68.636 68.868 -0.147 0.000 1.053 170 T HN 0.394 nan 8.240 nan 0.000 0.533 171 N N 0.563 119.071 118.700 -0.320 0.000 2.693 171 N HA -0.131 4.616 4.740 0.011 0.000 0.249 171 N C -0.329 175.022 175.510 -0.264 0.000 1.119 171 N CA 0.427 53.272 53.050 -0.341 0.000 0.717 171 N CB -1.598 36.891 38.487 0.003 0.000 1.071 171 N HN 0.474 nan 8.380 nan 0.000 0.555 172 V N 1.116 120.824 119.914 -0.343 0.000 2.465 172 V HA 0.380 4.506 4.120 0.011 0.000 0.279 172 V C 0.121 176.136 176.094 -0.131 0.000 1.045 172 V CA -0.692 61.515 62.300 -0.155 0.000 0.938 172 V CB 1.561 33.309 31.823 -0.125 0.000 0.986 172 V HN 0.191 nan 8.190 nan 0.000 0.467 173 L N 6.493 127.761 121.223 0.074 0.000 2.282 173 L HA 0.623 4.970 4.340 0.011 0.000 0.288 173 L C 0.077 176.975 176.870 0.046 0.000 1.033 173 L CA 0.722 55.647 54.840 0.143 0.000 0.807 173 L CB 1.709 43.907 42.059 0.231 0.000 1.209 173 L HN 0.708 nan 8.230 nan 0.000 0.423 174 T N 4.696 119.256 114.554 0.010 0.000 2.807 174 T HA 0.597 4.954 4.350 0.011 0.000 0.279 174 T C -1.195 173.507 174.700 0.003 0.000 0.993 174 T CA -0.383 61.712 62.100 -0.008 0.000 0.970 174 T CB 1.606 70.450 68.868 -0.039 0.000 0.950 174 T HN 0.517 nan 8.240 nan 0.000 0.441 175 V N 3.523 123.439 119.914 0.004 0.000 2.577 175 V HA 0.865 4.992 4.120 0.011 0.000 0.303 175 V C -0.788 175.303 176.094 -0.005 0.000 1.042 175 V CA -0.482 61.821 62.300 0.006 0.000 0.872 175 V CB 1.756 33.590 31.823 0.017 0.000 0.998 175 V HN 0.994 nan 8.190 nan 0.000 0.423 176 S N 7.940 123.627 115.700 -0.021 0.000 2.526 176 S HA 0.817 5.294 4.470 0.011 0.000 0.293 176 S C -1.115 173.464 174.600 -0.036 0.000 1.092 176 S CA -0.815 57.372 58.200 -0.021 0.000 0.980 176 S CB 1.945 65.127 63.200 -0.031 0.000 1.048 176 S HN 1.209 nan 8.310 nan 0.000 0.483 177 L N 2.312 123.518 121.223 -0.028 0.000 2.346 177 L HA 0.763 5.110 4.340 0.011 0.000 0.276 177 L C -1.049 175.749 176.870 -0.121 0.000 1.006 177 L CA 0.103 54.890 54.840 -0.089 0.000 0.817 177 L CB 1.267 43.289 42.059 -0.063 0.000 1.272 177 L HN 0.962 nan 8.230 nan 0.000 0.421 178 T N 4.830 119.266 114.554 -0.197 0.000 2.861 178 T HA 0.572 4.928 4.350 0.011 0.000 0.287 178 T C -1.188 173.368 174.700 -0.240 0.000 1.003 178 T CA -0.171 61.844 62.100 -0.142 0.000 0.977 178 T CB 1.190 70.013 68.868 -0.076 0.000 0.996 178 T HN 0.375 nan 8.240 nan 0.000 0.448 179 Y N 2.657 122.971 120.300 0.023 0.000 2.409 179 Y HA 0.496 5.053 4.550 0.012 0.000 0.339 179 Y C -1.387 174.513 175.900 -0.000 0.000 1.033 179 Y CA -2.113 55.990 58.100 0.005 0.000 1.094 179 Y CB 0.607 39.081 38.460 0.024 0.000 1.210 179 Y HN 0.489 nan 8.280 nan 0.000 0.456 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.146 63.100 0.077 0.000 0.800 180 P CB 0.000 31.730 31.700 0.050 0.000 0.726