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 3nnc_1_A DATA FIRST_RESID 13 DATA SEQUENCE SDAIKMFVGQ VPRTWSEKDL RELFEQYGAV YEINVLRDRS QNPPQSKGCC DATA SEQUENCE FVTFYTRKAA LEAQNALHNM KVLPGMHHPI QMKPADSEKN NAVEDRKLFI DATA SEQUENCE GMISKKCTEN DIRVMFSSFG QIEECRILRG PDGLSRGCAF VTFTTRAMAQ DATA SEQUENCE TAIKAMHQAQ TMEGCSSPMV VKFAD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.627 174.600 0.045 0.000 1.055 13 S CA 0.000 58.218 58.200 0.029 0.000 1.107 13 S CB 0.000 63.211 63.200 0.018 0.000 0.593 14 D N 1.153 121.575 120.400 0.036 0.000 2.423 14 D HA 0.700 5.340 4.640 -0.001 0.000 0.255 14 D C 0.242 176.571 176.300 0.048 0.000 1.174 14 D CA 0.503 54.527 54.000 0.041 0.000 1.008 14 D CB 1.374 42.186 40.800 0.020 0.000 1.101 14 D HN 0.800 nan 8.370 nan 0.000 0.516 15 A N 0.850 123.691 122.820 0.035 0.000 2.520 15 A HA 0.389 4.708 4.320 -0.001 0.000 0.235 15 A C 0.008 177.605 177.584 0.022 0.000 1.065 15 A CA 0.212 52.262 52.037 0.021 0.000 0.764 15 A CB -0.087 18.874 19.000 -0.066 0.000 1.002 15 A HN 0.558 nan 8.150 nan 0.000 0.502 16 I N 0.548 121.149 120.570 0.052 0.000 2.743 16 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 16 I C -0.691 175.474 176.117 0.080 0.000 1.343 16 I CA -0.584 60.749 61.300 0.055 0.000 1.038 16 I CB 1.675 39.712 38.000 0.061 0.000 1.311 16 I HN 0.733 nan 8.210 nan 0.000 0.426 17 K N 8.231 128.658 120.400 0.045 0.000 2.234 17 K HA 0.502 4.821 4.320 -0.001 0.000 0.277 17 K C -1.068 175.605 176.600 0.121 0.000 1.038 17 K CA -0.638 55.680 56.287 0.052 0.000 0.888 17 K CB 0.864 33.344 32.500 -0.033 0.000 1.091 17 K HN 0.523 nan 8.250 nan 0.000 0.467 18 M N 4.446 124.142 119.600 0.160 0.000 2.472 18 M HA 0.307 4.787 4.480 -0.001 0.000 0.331 18 M C -0.496 175.985 176.300 0.301 0.000 1.170 18 M CA -0.823 54.593 55.300 0.193 0.000 1.009 18 M CB 0.983 33.668 32.600 0.141 0.000 1.672 18 M HN 0.497 nan 8.290 nan 0.000 0.453 19 F N 2.328 122.378 119.950 0.166 0.000 2.408 19 F HA 0.630 5.157 4.527 -0.001 0.000 0.344 19 F C -0.975 174.835 175.800 0.017 0.000 1.112 19 F CA -0.605 57.448 58.000 0.089 0.000 1.096 19 F CB 0.874 39.945 39.000 0.118 0.000 1.129 19 F HN 0.247 nan 8.300 nan 0.000 0.486 20 V N 5.962 125.394 119.914 -0.802 0.000 2.483 20 V HA 0.689 4.808 4.120 -0.001 0.000 0.297 20 V C 0.238 175.900 176.094 -0.719 0.000 1.027 20 V CA -0.544 61.461 62.300 -0.491 0.000 0.855 20 V CB 1.025 32.786 31.823 -0.103 0.000 0.995 20 V HN 1.031 nan 8.190 nan 0.000 0.424 21 G N 1.907 110.456 108.800 -0.419 0.000 2.509 21 G HA2 0.586 4.545 3.960 -0.001 0.000 0.328 21 G HA3 0.586 4.545 3.960 -0.001 0.000 0.328 21 G C -0.313 174.502 174.900 -0.143 0.000 1.194 21 G CA -0.356 44.581 45.100 -0.271 0.000 0.967 21 G HN 0.588 nan 8.290 nan 0.000 0.488 22 Q N -2.132 117.598 119.800 -0.116 0.000 2.478 22 Q HA -0.151 4.188 4.340 -0.001 0.000 0.286 22 Q C -0.103 175.776 176.000 -0.201 0.000 1.299 22 Q CA 0.415 56.150 55.803 -0.113 0.000 0.826 22 Q CB -2.291 26.416 28.738 -0.052 0.000 1.199 22 Q HN 0.358 nan 8.270 nan 0.000 0.451 23 V N 1.580 121.357 119.914 -0.229 0.000 2.383 23 V HA 0.276 4.395 4.120 -0.001 0.000 0.275 23 V C -1.755 174.143 176.094 -0.328 0.000 1.036 23 V CA -1.498 60.602 62.300 -0.333 0.000 0.889 23 V CB 1.395 33.088 31.823 -0.216 0.000 0.985 23 V HN 0.048 nan 8.190 nan 0.000 0.459 24 P HA 0.099 nan 4.420 nan 0.000 0.262 24 P C 0.706 177.922 177.300 -0.141 0.000 1.182 24 P CA 0.113 63.011 63.100 -0.337 0.000 0.761 24 P CB 0.384 31.799 31.700 -0.475 0.000 0.795 25 R N 1.499 121.959 120.500 -0.065 0.000 2.211 25 R HA -0.118 4.221 4.340 -0.001 0.000 0.240 25 R C 1.639 177.975 176.300 0.060 0.000 1.144 25 R CA 1.942 58.040 56.100 -0.003 0.000 0.992 25 R CB -1.017 29.277 30.300 -0.011 0.000 0.869 25 R HN 0.610 nan 8.270 nan 0.000 0.462 26 T N -3.277 111.339 114.554 0.103 0.000 3.113 26 T HA -0.024 4.325 4.350 -0.001 0.000 0.256 26 T C 0.223 175.092 174.700 0.283 0.000 1.131 26 T CA -0.196 62.001 62.100 0.162 0.000 1.074 26 T CB 0.011 68.972 68.868 0.156 0.000 0.944 26 T HN 0.082 nan 8.240 nan 0.000 0.516 27 W N 3.662 124.944 121.300 -0.030 0.000 2.272 27 W HA 0.597 5.257 4.660 -0.001 0.000 0.318 27 W C 0.834 177.337 176.519 -0.025 0.000 1.255 27 W CA -1.335 55.991 57.345 -0.031 0.000 1.200 27 W CB 0.889 30.325 29.460 -0.040 0.000 1.170 27 W HN 0.269 nan 8.180 nan 0.000 0.549 28 S N 0.982 116.736 115.700 0.090 0.000 2.758 28 S HA 0.328 4.797 4.470 -0.001 0.000 0.292 28 S C 0.813 175.439 174.600 0.045 0.000 1.131 28 S CA -0.534 57.696 58.200 0.049 0.000 0.997 28 S CB 1.435 64.632 63.200 -0.005 0.000 1.111 28 S HN 0.430 nan 8.310 nan 0.000 0.552 29 E N 0.598 120.817 120.200 0.032 0.000 2.118 29 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 29 E C 1.838 178.440 176.600 0.004 0.000 0.992 29 E CA 1.452 57.871 56.400 0.033 0.000 0.804 29 E CB -0.186 29.522 29.700 0.013 0.000 0.741 29 E HN 0.699 nan 8.360 nan 0.000 0.458 30 K N 0.490 120.866 120.400 -0.039 0.000 2.057 30 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 30 K C 1.230 177.749 176.600 -0.134 0.000 1.050 30 K CA 1.579 57.822 56.287 -0.073 0.000 0.935 30 K CB 0.059 32.510 32.500 -0.081 0.000 0.715 30 K HN 0.081 nan 8.250 nan 0.000 0.439 31 D N 1.019 121.282 120.400 -0.228 0.000 2.144 31 D HA -0.177 4.462 4.640 -0.001 0.000 0.199 31 D C 2.072 178.188 176.300 -0.307 0.000 0.984 31 D CA 1.047 54.766 54.000 -0.468 0.000 0.834 31 D CB -0.133 40.090 40.800 -0.962 0.000 0.955 31 D HN 0.263 nan 8.370 nan 0.000 0.465 32 L N 0.475 121.674 121.223 -0.039 0.000 2.056 32 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 32 L C 2.742 179.674 176.870 0.103 0.000 1.078 32 L CA 0.847 55.757 54.840 0.117 0.000 0.749 32 L CB -0.324 41.904 42.059 0.281 0.000 0.901 32 L HN -0.059 nan 8.230 nan 0.000 0.433 33 R N 0.450 121.005 120.500 0.092 0.000 2.083 33 R HA -0.237 4.103 4.340 -0.001 0.000 0.237 33 R C 2.143 178.479 176.300 0.060 0.000 1.137 33 R CA 1.826 57.987 56.100 0.101 0.000 0.951 33 R CB -0.067 30.254 30.300 0.034 0.000 0.851 33 R HN 0.214 nan 8.270 nan 0.000 0.434 34 E N 0.487 120.670 120.200 -0.027 0.000 2.058 34 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 34 E C 1.793 178.360 176.600 -0.056 0.000 0.997 34 E CA 1.440 57.805 56.400 -0.057 0.000 0.801 34 E CB -0.290 29.339 29.700 -0.119 0.000 0.746 34 E HN 0.256 nan 8.360 nan 0.000 0.450 35 L N -0.408 120.758 121.223 -0.095 0.000 1.989 35 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 35 L C 1.814 178.664 176.870 -0.034 0.000 1.071 35 L CA 1.817 56.590 54.840 -0.113 0.000 0.749 35 L CB -0.498 41.440 42.059 -0.201 0.000 0.890 35 L HN 0.109 nan 8.230 nan 0.000 0.431 36 F N -0.018 120.066 119.950 0.224 0.000 2.367 36 F HA -0.005 4.522 4.527 -0.001 0.000 0.298 36 F C 2.397 178.384 175.800 0.312 0.000 1.094 36 F CA 0.830 59.047 58.000 0.362 0.000 1.409 36 F CB -0.659 38.477 39.000 0.226 0.000 1.064 36 F HN 0.196 nan 8.300 nan 0.000 0.528 37 E N 0.093 120.462 120.200 0.283 0.000 2.472 37 E HA -0.155 4.194 4.350 -0.001 0.000 0.200 37 E C 1.895 178.523 176.600 0.046 0.000 1.046 37 E CA 0.271 56.782 56.400 0.184 0.000 0.871 37 E CB -0.157 29.608 29.700 0.109 0.000 0.806 37 E HN 0.526 nan 8.360 nan 0.000 0.533 38 Q N -0.688 119.024 119.800 -0.147 0.000 2.291 38 Q HA -0.153 4.186 4.340 -0.001 0.000 0.205 38 Q C 0.880 176.560 176.000 -0.532 0.000 0.970 38 Q CA 1.106 56.632 55.803 -0.461 0.000 0.876 38 Q CB 0.094 28.331 28.738 -0.834 0.000 0.935 38 Q HN 0.523 nan 8.270 nan 0.000 0.455 39 Y N -0.921 119.500 120.300 0.202 0.000 2.535 39 Y HA 0.415 4.964 4.550 -0.001 0.000 0.264 39 Y C 1.223 177.212 175.900 0.148 0.000 1.087 39 Y CA 0.203 58.395 58.100 0.153 0.000 1.285 39 Y CB 1.023 39.567 38.460 0.140 0.000 1.200 39 Y HN 0.011 nan 8.280 nan 0.000 0.514 40 G N -0.538 108.483 108.800 0.369 0.000 2.466 40 G HA2 0.521 4.481 3.960 -0.001 0.000 0.291 40 G HA3 0.521 4.481 3.960 -0.001 0.000 0.291 40 G C -1.555 173.607 174.900 0.437 0.000 1.460 40 G CA -0.548 44.761 45.100 0.348 0.000 0.791 40 G HN 0.190 nan 8.290 nan 0.000 0.505 41 A N -0.587 122.469 122.820 0.393 0.000 2.477 41 A HA 0.565 4.885 4.320 -0.001 0.000 0.246 41 A C 0.138 178.008 177.584 0.477 0.000 1.078 41 A CA -0.008 52.276 52.037 0.412 0.000 0.770 41 A CB 0.573 19.800 19.000 0.380 0.000 1.011 41 A HN 1.412 nan 8.150 nan 0.000 0.494 42 V N 3.718 123.806 119.914 0.289 0.000 2.384 42 V HA 0.146 4.265 4.120 -0.001 0.000 0.287 42 V C 0.616 176.689 176.094 -0.036 0.000 1.020 42 V CA -0.172 62.123 62.300 -0.010 0.000 0.850 42 V CB 0.938 32.691 31.823 -0.117 0.000 0.987 42 V HN 0.996 nan 8.190 nan 0.000 0.436 43 Y N 4.183 124.157 120.300 -0.544 0.000 2.243 43 Y HA 0.181 4.731 4.550 -0.001 0.000 0.293 43 Y C 0.937 176.690 175.900 -0.244 0.000 1.124 43 Y CA 1.479 59.229 58.100 -0.585 0.000 1.159 43 Y CB 0.483 38.378 38.460 -0.942 0.000 1.008 43 Y HN 0.649 nan 8.280 nan 0.000 0.527 44 E N 0.250 120.204 120.200 -0.409 0.000 2.354 44 E HA 0.361 4.711 4.350 -0.001 0.000 0.283 44 E C -1.901 174.573 176.600 -0.210 0.000 0.938 44 E CA -0.653 55.514 56.400 -0.388 0.000 0.777 44 E CB 1.375 30.788 29.700 -0.479 0.000 1.222 44 E HN 0.016 nan 8.360 nan 0.000 0.423 45 I N 3.179 123.668 120.570 -0.134 0.000 2.474 45 I HA 0.402 4.572 4.170 -0.001 0.000 0.294 45 I C -0.577 175.542 176.117 0.004 0.000 1.005 45 I CA -0.823 60.450 61.300 -0.044 0.000 1.113 45 I CB 1.505 39.514 38.000 0.015 0.000 1.289 45 I HN 0.468 nan 8.210 nan 0.000 0.436 46 N N 5.678 124.418 118.700 0.067 0.000 2.558 46 N HA 0.252 4.991 4.740 -0.001 0.000 0.285 46 N C -1.421 174.142 175.510 0.088 0.000 1.112 46 N CA -0.307 52.808 53.050 0.108 0.000 0.857 46 N CB 1.526 40.131 38.487 0.197 0.000 1.376 46 N HN 0.224 nan 8.380 nan 0.000 0.526 47 V N 3.778 123.721 119.914 0.048 0.000 2.508 47 V HA 0.217 4.337 4.120 -0.001 0.000 0.281 47 V C 0.492 176.592 176.094 0.010 0.000 1.041 47 V CA -0.497 61.808 62.300 0.008 0.000 1.016 47 V CB 0.458 32.298 31.823 0.029 0.000 0.984 47 V HN 0.488 nan 8.190 nan 0.000 0.478 48 L N 7.191 128.385 121.223 -0.048 0.000 2.455 48 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 48 L C 0.688 177.568 176.870 0.017 0.000 1.174 48 L CA 0.969 55.809 54.840 -0.001 0.000 0.869 48 L CB -0.049 41.989 42.059 -0.035 0.000 1.130 48 L HN 0.559 nan 8.230 nan 0.000 0.474 49 R N 1.344 121.868 120.500 0.040 0.000 2.778 49 R HA 0.442 4.781 4.340 -0.001 0.000 0.277 49 R C -1.184 175.135 176.300 0.031 0.000 0.977 49 R CA -1.019 55.100 56.100 0.031 0.000 0.950 49 R CB 1.916 32.235 30.300 0.032 0.000 1.165 49 R HN 0.476 nan 8.270 nan 0.000 0.474 50 D N 1.045 121.459 120.400 0.023 0.000 2.344 50 D HA 0.210 4.849 4.640 -0.001 0.000 0.239 50 D C -0.245 176.065 176.300 0.017 0.000 1.064 50 D CA -0.432 53.580 54.000 0.020 0.000 0.829 50 D CB 1.101 41.910 40.800 0.015 0.000 1.129 50 D HN 0.407 nan 8.370 nan 0.000 0.506 51 R N 1.862 122.372 120.500 0.017 0.000 2.613 51 R HA 0.099 4.438 4.340 -0.001 0.000 0.361 51 R C 1.534 177.841 176.300 0.011 0.000 1.072 51 R CA 0.016 56.125 56.100 0.014 0.000 1.089 51 R CB 0.450 30.759 30.300 0.016 0.000 1.343 51 R HN 0.415 nan 8.270 nan 0.000 0.571 52 S N 0.287 115.993 115.700 0.011 0.000 2.419 52 S HA -0.188 4.282 4.470 -0.001 0.000 0.233 52 S C 0.896 175.500 174.600 0.007 0.000 1.016 52 S CA 0.585 58.790 58.200 0.008 0.000 0.974 52 S CB -0.106 63.098 63.200 0.008 0.000 0.786 52 S HN 0.481 nan 8.310 nan 0.000 0.492 53 Q N -0.094 119.710 119.800 0.007 0.000 2.626 53 Q HA 0.513 4.853 4.340 -0.001 0.000 0.300 53 Q C -1.529 174.475 176.000 0.006 0.000 0.988 53 Q CA -1.165 54.642 55.803 0.006 0.000 0.761 53 Q CB 0.489 29.230 28.738 0.005 0.000 1.494 53 Q HN 0.098 nan 8.270 nan 0.000 0.439 54 N N 1.413 120.117 118.700 0.005 0.000 2.472 54 N HA 0.412 5.152 4.740 -0.001 0.000 0.277 54 N C -2.205 173.308 175.510 0.005 0.000 1.081 54 N CA -0.991 52.062 53.050 0.005 0.000 0.973 54 N CB 0.919 39.409 38.487 0.005 0.000 1.105 54 N HN 0.513 nan 8.380 nan 0.000 0.470 55 P HA 0.470 nan 4.420 nan 0.000 0.280 55 P C -2.787 174.519 177.300 0.009 0.000 1.272 55 P CA -1.416 61.688 63.100 0.007 0.000 0.819 55 P CB -0.096 31.608 31.700 0.007 0.000 1.122 56 P HA 0.135 nan 4.420 nan 0.000 0.267 56 P C -0.498 176.810 177.300 0.013 0.000 1.200 56 P CA 0.306 63.413 63.100 0.012 0.000 0.772 56 P CB 0.384 32.092 31.700 0.014 0.000 0.855 57 Q N 1.132 120.940 119.800 0.014 0.000 2.345 57 Q HA 0.392 4.732 4.340 -0.001 0.000 0.275 57 Q C -0.766 175.242 176.000 0.015 0.000 1.063 57 Q CA -0.778 55.033 55.803 0.014 0.000 0.819 57 Q CB 1.854 30.598 28.738 0.010 0.000 1.356 57 Q HN 0.409 nan 8.270 nan 0.000 0.418 58 S N 1.724 117.434 115.700 0.016 0.000 2.560 58 S HA 0.074 4.544 4.470 -0.001 0.000 0.284 58 S C 0.301 174.902 174.600 0.001 0.000 1.327 58 S CA 0.258 58.465 58.200 0.012 0.000 1.055 58 S CB 0.446 63.657 63.200 0.019 0.000 0.868 58 S HN 0.622 nan 8.310 nan 0.000 0.506 59 K N 2.876 123.273 120.400 -0.006 0.000 2.410 59 K HA 0.216 4.536 4.320 -0.001 0.000 0.200 59 K C 1.108 177.693 176.600 -0.025 0.000 1.023 59 K CA 0.433 56.717 56.287 -0.006 0.000 1.149 59 K CB -0.026 32.480 32.500 0.010 0.000 0.859 59 K HN 0.970 nan 8.250 nan 0.000 0.514 60 G N 1.934 110.707 108.800 -0.045 0.000 2.176 60 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.252 60 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.252 60 G C 0.107 174.931 174.900 -0.127 0.000 1.024 60 G CA 0.220 45.273 45.100 -0.079 0.000 0.755 60 G HN 0.448 nan 8.290 nan 0.000 0.507 61 C N -1.980 117.226 119.300 -0.156 0.000 3.311 61 C HA 0.910 5.369 4.460 -0.001 0.000 0.325 61 C C 0.377 175.170 174.990 -0.328 0.000 1.352 61 C CA -0.773 58.053 59.018 -0.319 0.000 1.308 61 C CB 1.377 28.861 27.740 -0.427 0.000 1.619 61 C HN 1.900 nan 8.230 nan 0.000 0.469 62 C N -0.559 118.455 119.300 -0.477 0.000 3.318 62 C HA 0.898 5.357 4.460 -0.001 0.000 0.322 62 C C -1.369 173.302 174.990 -0.532 0.000 1.398 62 C CA -0.662 58.133 59.018 -0.371 0.000 1.339 62 C CB 0.569 28.256 27.740 -0.088 0.000 1.668 62 C HN 0.889 nan 8.230 nan 0.000 0.462 63 F N 1.085 121.020 119.950 -0.025 0.000 2.420 63 F HA 0.664 5.190 4.527 -0.001 0.000 0.342 63 F C 0.350 176.067 175.800 -0.139 0.000 1.113 63 F CA -0.730 57.247 58.000 -0.040 0.000 1.059 63 F CB 1.768 40.777 39.000 0.016 0.000 1.128 63 F HN 0.651 nan 8.300 nan 0.000 0.475 64 V N 3.294 123.161 119.914 -0.078 0.000 2.444 64 V HA 0.548 4.668 4.120 -0.001 0.000 0.294 64 V C -0.621 175.292 176.094 -0.302 0.000 1.022 64 V CA -0.133 61.949 62.300 -0.364 0.000 0.850 64 V CB 1.675 32.918 31.823 -0.968 0.000 0.992 64 V HN 0.801 nan 8.190 nan 0.000 0.426 65 T N 8.397 122.790 114.554 -0.268 0.000 2.743 65 T HA 0.547 4.896 4.350 -0.001 0.000 0.292 65 T C -0.541 173.984 174.700 -0.291 0.000 0.972 65 T CA 0.172 62.178 62.100 -0.157 0.000 0.967 65 T CB 0.334 69.198 68.868 -0.008 0.000 0.926 65 T HN 0.459 nan 8.240 nan 0.000 0.459 66 F N 1.325 121.231 119.950 -0.072 0.000 2.377 66 F HA 0.332 4.858 4.527 -0.001 0.000 0.328 66 F C 1.146 176.904 175.800 -0.070 0.000 1.094 66 F CA -0.861 57.114 58.000 -0.041 0.000 1.093 66 F CB 0.640 39.653 39.000 0.023 0.000 1.214 66 F HN 0.604 nan 8.300 nan 0.000 0.518 67 Y N -0.135 120.320 120.300 0.258 0.000 2.352 67 Y HA -0.065 4.485 4.550 -0.001 0.000 0.292 67 Y C 1.404 177.368 175.900 0.105 0.000 1.136 67 Y CA 1.041 59.222 58.100 0.136 0.000 1.227 67 Y CB -0.360 38.171 38.460 0.118 0.000 0.991 67 Y HN 0.516 nan 8.280 nan 0.000 0.545 68 T N -3.865 110.853 114.554 0.273 0.000 2.903 68 T HA 0.424 4.773 4.350 -0.001 0.000 0.299 68 T C 0.511 175.264 174.700 0.090 0.000 1.093 68 T CA -1.007 61.184 62.100 0.152 0.000 1.002 68 T CB 2.263 71.206 68.868 0.125 0.000 1.127 68 T HN 0.017 nan 8.240 nan 0.000 0.488 69 R N 0.364 120.890 120.500 0.044 0.000 2.115 69 R HA 0.034 4.373 4.340 -0.001 0.000 0.230 69 R C 2.355 178.630 176.300 -0.043 0.000 1.111 69 R CA 1.061 57.161 56.100 -0.000 0.000 0.976 69 R CB -0.149 30.152 30.300 0.003 0.000 0.870 69 R HN 0.694 nan 8.270 nan 0.000 0.445 70 K N 0.999 121.386 120.400 -0.020 0.000 2.026 70 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 70 K C 2.072 178.623 176.600 -0.081 0.000 1.048 70 K CA 1.469 57.736 56.287 -0.033 0.000 0.929 70 K CB -0.110 32.390 32.500 0.001 0.000 0.713 70 K HN 0.142 nan 8.250 nan 0.000 0.439 71 A N 1.206 123.976 122.820 -0.084 0.000 1.883 71 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 71 A C 2.373 179.582 177.584 -0.626 0.000 1.186 71 A CA 2.126 54.041 52.037 -0.204 0.000 0.624 71 A CB -1.002 17.986 19.000 -0.019 0.000 0.822 71 A HN 0.512 nan 8.150 nan 0.000 0.444 72 A N -0.698 121.715 122.820 -0.678 0.000 1.908 72 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 72 A C 2.159 179.501 177.584 -0.403 0.000 1.181 72 A CA 1.906 53.493 52.037 -0.750 0.000 0.627 72 A CB -0.627 18.238 19.000 -0.225 0.000 0.818 72 A HN 0.742 nan 8.150 nan 0.000 0.445 73 L N -0.133 120.948 121.223 -0.237 0.000 2.056 73 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 73 L C 2.133 178.914 176.870 -0.148 0.000 1.078 73 L CA 2.328 57.080 54.840 -0.148 0.000 0.749 73 L CB -0.695 41.311 42.059 -0.089 0.000 0.901 73 L HN 0.518 nan 8.230 nan 0.000 0.433 74 E N -0.529 119.579 120.200 -0.153 0.000 2.077 74 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 74 E C 2.170 178.647 176.600 -0.206 0.000 0.989 74 E CA 1.215 57.553 56.400 -0.104 0.000 0.800 74 E CB -0.267 29.427 29.700 -0.011 0.000 0.746 74 E HN 0.657 nan 8.360 nan 0.000 0.452 75 A N 0.979 123.625 122.820 -0.290 0.000 1.873 75 A HA -0.273 4.047 4.320 -0.001 0.000 0.215 75 A C 2.108 179.529 177.584 -0.271 0.000 1.186 75 A CA 1.606 53.409 52.037 -0.390 0.000 0.616 75 A CB -0.561 18.382 19.000 -0.095 0.000 0.823 75 A HN 0.225 nan 8.150 nan 0.000 0.442 76 Q N -0.303 119.400 119.800 -0.162 0.000 2.045 76 Q HA -0.247 4.093 4.340 -0.001 0.000 0.206 76 Q C 1.865 177.839 176.000 -0.043 0.000 0.991 76 Q CA 1.939 57.702 55.803 -0.066 0.000 0.851 76 Q CB -0.201 28.488 28.738 -0.082 0.000 0.911 76 Q HN 0.670 nan 8.270 nan 0.000 0.418 77 N N 0.091 118.742 118.700 -0.081 0.000 2.104 77 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 77 N C 1.549 177.018 175.510 -0.069 0.000 1.024 77 N CA 1.462 54.482 53.050 -0.050 0.000 0.853 77 N CB -0.400 38.060 38.487 -0.046 0.000 1.008 77 N HN 0.346 nan 8.380 nan 0.000 0.424 78 A N 0.202 122.918 122.820 -0.174 0.000 2.014 78 A HA 0.051 4.370 4.320 -0.001 0.000 0.218 78 A C 2.176 179.678 177.584 -0.137 0.000 1.163 78 A CA 0.891 52.811 52.037 -0.194 0.000 0.652 78 A CB -0.148 18.576 19.000 -0.459 0.000 0.808 78 A HN 0.219 nan 8.150 nan 0.000 0.449 79 L N -2.770 118.379 121.223 -0.124 0.000 2.600 79 L HA 0.185 4.524 4.340 -0.001 0.000 0.213 79 L C 0.952 177.842 176.870 0.034 0.000 1.045 79 L CA -0.229 54.592 54.840 -0.031 0.000 0.863 79 L CB -0.318 41.742 42.059 0.001 0.000 1.189 79 L HN 0.464 nan 8.230 nan 0.000 0.484 80 H N 1.395 120.451 119.070 -0.024 0.000 2.964 80 H HA -0.004 4.552 4.556 -0.001 0.000 0.328 80 H C 0.623 175.951 175.328 0.000 0.000 1.030 80 H CA 0.625 56.673 56.048 -0.000 0.000 1.445 80 H CB 0.144 29.908 29.762 0.003 0.000 1.449 80 H HN 0.149 nan 8.280 nan 0.000 0.581 81 N N 2.435 120.808 118.700 -0.545 0.000 2.672 81 N HA -0.278 4.462 4.740 -0.001 0.000 0.247 81 N C 0.399 175.824 175.510 -0.142 0.000 1.137 81 N CA 1.127 53.970 53.050 -0.345 0.000 0.825 81 N CB -0.263 37.994 38.487 -0.383 0.000 1.165 81 N HN 0.547 nan 8.380 nan 0.000 0.578 82 M N -0.299 119.248 119.600 -0.089 0.000 2.738 82 M HA 0.111 4.591 4.480 -0.001 0.000 0.256 82 M C 0.858 177.143 176.300 -0.025 0.000 1.253 82 M CA 0.952 56.228 55.300 -0.040 0.000 1.223 82 M CB -0.329 32.259 32.600 -0.019 0.000 1.263 82 M HN 0.081 nan 8.290 nan 0.000 0.521 83 K N 1.657 122.045 120.400 -0.021 0.000 2.235 83 K HA 0.463 4.783 4.320 -0.001 0.000 0.266 83 K C -1.377 175.204 176.600 -0.032 0.000 0.980 83 K CA -0.211 56.070 56.287 -0.010 0.000 0.849 83 K CB 1.812 34.321 32.500 0.015 0.000 1.098 83 K HN -0.103 nan 8.250 nan 0.000 0.445 84 V N 5.862 125.757 119.914 -0.032 0.000 2.333 84 V HA 0.188 4.307 4.120 -0.001 0.000 0.274 84 V C -0.003 176.051 176.094 -0.067 0.000 1.028 84 V CA -0.985 61.286 62.300 -0.049 0.000 0.851 84 V CB 0.779 32.579 31.823 -0.037 0.000 1.000 84 V HN 0.716 nan 8.190 nan 0.000 0.456 85 L N 7.623 128.763 121.223 -0.138 0.000 2.464 85 L HA 0.372 4.711 4.340 -0.001 0.000 0.264 85 L C -1.980 174.803 176.870 -0.145 0.000 1.199 85 L CA -2.122 52.593 54.840 -0.209 0.000 0.818 85 L CB -0.242 41.502 42.059 -0.525 0.000 1.102 85 L HN 0.406 nan 8.230 nan 0.000 0.473 86 P HA 0.082 nan 4.420 nan 0.000 0.255 86 P C 0.726 177.996 177.300 -0.050 0.000 1.161 86 P CA 1.346 64.447 63.100 0.001 0.000 0.768 86 P CB 0.155 31.930 31.700 0.124 0.000 0.746 87 G N 2.366 111.151 108.800 -0.025 0.000 2.199 87 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.254 87 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.254 87 G C 0.245 175.083 174.900 -0.104 0.000 0.982 87 G CA -0.359 44.715 45.100 -0.044 0.000 0.632 87 G HN 0.383 nan 8.290 nan 0.000 0.529 88 M N 0.121 119.663 119.600 -0.096 0.000 2.247 88 M HA 0.396 4.876 4.480 -0.001 0.000 0.326 88 M C 1.072 177.389 176.300 0.029 0.000 1.134 88 M CA 0.142 55.378 55.300 -0.106 0.000 1.136 88 M CB 0.335 32.866 32.600 -0.116 0.000 1.454 88 M HN 0.285 nan 8.290 nan 0.000 0.467 89 H N -0.281 118.702 119.070 -0.145 0.000 2.672 89 H HA 0.253 4.808 4.556 -0.001 0.000 0.277 89 H C -0.572 174.385 175.328 -0.618 0.000 1.074 89 H CA -0.170 55.691 56.048 -0.311 0.000 1.173 89 H CB 0.608 30.178 29.762 -0.320 0.000 1.558 89 H HN 0.452 nan 8.280 nan 0.000 0.539 90 H N -0.014 119.084 119.070 0.046 0.000 2.996 90 H HA 0.189 4.744 4.556 -0.001 0.000 0.368 90 H C -2.709 172.593 175.328 -0.043 0.000 1.185 90 H CA -1.913 54.132 56.048 -0.004 0.000 1.160 90 H CB 2.305 32.062 29.762 -0.007 0.000 1.820 90 H HN 0.107 nan 8.280 nan 0.000 0.547 91 P HA 0.167 nan 4.420 nan 0.000 0.274 91 P C 0.535 177.819 177.300 -0.027 0.000 1.237 91 P CA -0.466 62.625 63.100 -0.016 0.000 0.793 91 P CB 1.091 32.762 31.700 -0.048 0.000 0.977 92 I N 1.367 121.913 120.570 -0.040 0.000 2.919 92 I HA -0.124 4.045 4.170 -0.001 0.000 0.303 92 I C 0.973 177.111 176.117 0.035 0.000 1.221 92 I CA 1.010 62.303 61.300 -0.012 0.000 1.444 92 I CB -0.067 37.942 38.000 0.016 0.000 1.331 92 I HN 0.194 nan 8.210 nan 0.000 0.572 93 Q N 7.706 127.565 119.800 0.099 0.000 2.333 93 Q HA 0.624 4.963 4.340 -0.001 0.000 0.267 93 Q C -0.756 175.389 176.000 0.242 0.000 1.012 93 Q CA -0.576 55.396 55.803 0.283 0.000 0.824 93 Q CB 2.749 31.607 28.738 0.199 0.000 1.290 93 Q HN 0.645 nan 8.270 nan 0.000 0.449 94 M N 2.727 122.496 119.600 0.282 0.000 2.324 94 M HA 0.528 5.007 4.480 -0.001 0.000 0.288 94 M C -1.947 174.327 176.300 -0.042 0.000 1.097 94 M CA -0.316 55.041 55.300 0.096 0.000 0.928 94 M CB 2.165 34.837 32.600 0.121 0.000 1.648 94 M HN 0.630 nan 8.290 nan 0.000 0.460 95 K N 3.511 123.949 120.400 0.064 0.000 2.579 95 K HA 0.742 5.061 4.320 -0.001 0.000 0.284 95 K C -3.354 173.312 176.600 0.110 0.000 0.990 95 K CA -1.698 54.609 56.287 0.033 0.000 0.880 95 K CB 1.445 33.966 32.500 0.035 0.000 1.488 95 K HN 0.256 nan 8.250 nan 0.000 0.425 96 P HA 0.025 nan 4.420 nan 0.000 0.268 96 P C -0.698 176.675 177.300 0.122 0.000 1.204 96 P CA -0.018 63.133 63.100 0.085 0.000 0.768 96 P CB 0.744 32.465 31.700 0.036 0.000 0.842 97 A N 3.010 125.929 122.820 0.166 0.000 2.483 97 A HA 0.004 4.323 4.320 -0.001 0.000 0.238 97 A C 1.289 178.901 177.584 0.046 0.000 1.070 97 A CA 0.106 52.258 52.037 0.191 0.000 0.770 97 A CB -0.173 18.917 19.000 0.149 0.000 1.008 97 A HN 0.528 nan 8.150 nan 0.000 0.497 98 D N 1.159 121.566 120.400 0.012 0.000 2.158 98 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 98 D C 2.288 178.557 176.300 -0.051 0.000 0.995 98 D CA 2.092 56.070 54.000 -0.037 0.000 0.846 98 D CB -0.288 40.476 40.800 -0.059 0.000 0.941 98 D HN 0.707 nan 8.370 nan 0.000 0.456 99 S N 0.254 115.905 115.700 -0.082 0.000 2.469 99 S HA -0.112 4.357 4.470 -0.001 0.000 0.238 99 S C 1.535 176.087 174.600 -0.080 0.000 0.998 99 S CA 0.648 58.785 58.200 -0.105 0.000 0.957 99 S CB -0.025 63.067 63.200 -0.180 0.000 0.764 99 S HN 0.085 nan 8.310 nan 0.000 0.514 100 E N 1.286 121.450 120.200 -0.059 0.000 2.427 100 E HA 0.170 4.520 4.350 -0.001 0.000 0.196 100 E C 0.074 176.656 176.600 -0.030 0.000 1.028 100 E CA 0.336 56.712 56.400 -0.038 0.000 0.864 100 E CB -0.106 29.584 29.700 -0.016 0.000 0.813 100 E HN 0.626 nan 8.360 nan 0.000 0.514 101 K N 1.309 121.690 120.400 -0.033 0.000 2.412 101 K HA 0.013 4.333 4.320 -0.001 0.000 0.281 101 K C 0.747 177.330 176.600 -0.028 0.000 1.027 101 K CA 0.006 56.276 56.287 -0.028 0.000 0.989 101 K CB 0.612 33.093 32.500 -0.031 0.000 0.935 101 K HN -0.119 nan 8.250 nan 0.000 0.475 102 N N 1.188 119.875 118.700 -0.021 0.000 2.205 102 N HA 0.063 4.802 4.740 -0.001 0.000 0.214 102 N C -0.440 175.061 175.510 -0.015 0.000 1.196 102 N CA 0.039 53.079 53.050 -0.018 0.000 1.092 102 N CB 0.245 38.726 38.487 -0.010 0.000 1.422 102 N HN 0.438 nan 8.380 nan 0.000 0.483 103 N N 1.743 120.440 118.700 -0.005 0.000 2.892 103 N HA 0.113 4.852 4.740 -0.001 0.000 0.300 103 N C -0.816 174.694 175.510 -0.000 0.000 1.211 103 N CA -0.063 52.990 53.050 0.004 0.000 1.158 103 N CB -0.073 38.425 38.487 0.019 0.000 1.455 103 N HN 0.340 nan 8.380 nan 0.000 0.524 104 A N 1.275 124.087 122.820 -0.013 0.000 2.561 104 A HA -0.001 4.318 4.320 -0.001 0.000 0.251 104 A C 1.700 179.280 177.584 -0.006 0.000 1.062 104 A CA -0.242 51.784 52.037 -0.018 0.000 0.761 104 A CB 0.287 19.267 19.000 -0.032 0.000 0.986 104 A HN 0.399 nan 8.150 nan 0.000 0.510 105 V N 2.941 122.852 119.914 -0.005 0.000 2.363 105 V HA -0.316 3.803 4.120 -0.001 0.000 0.254 105 V C 2.147 178.247 176.094 0.010 0.000 1.074 105 V CA 2.715 65.018 62.300 0.004 0.000 1.069 105 V CB -0.922 30.891 31.823 -0.017 0.000 0.659 105 V HN 0.996 nan 8.190 nan 0.000 0.455 106 E N -0.228 119.964 120.200 -0.013 0.000 2.472 106 E HA -0.125 4.224 4.350 -0.001 0.000 0.200 106 E C 0.881 177.486 176.600 0.009 0.000 1.046 106 E CA 0.965 57.356 56.400 -0.015 0.000 0.871 106 E CB -0.109 29.567 29.700 -0.040 0.000 0.806 106 E HN 0.613 nan 8.360 nan 0.000 0.533 107 D N -0.282 120.123 120.400 0.007 0.000 2.501 107 D HA 0.143 4.783 4.640 -0.001 0.000 0.224 107 D C 0.644 177.000 176.300 0.094 0.000 1.202 107 D CA 0.048 54.025 54.000 -0.038 0.000 0.829 107 D CB 0.515 41.247 40.800 -0.114 0.000 1.023 107 D HN 0.085 nan 8.370 nan 0.000 0.499 108 R N 0.052 120.662 120.500 0.183 0.000 2.549 108 R HA 0.170 4.510 4.340 -0.001 0.000 0.344 108 R C 0.603 177.077 176.300 0.290 0.000 0.979 108 R CA -0.251 56.011 56.100 0.270 0.000 1.140 108 R CB 1.533 31.944 30.300 0.185 0.000 1.377 108 R HN -0.174 nan 8.270 nan 0.000 0.541 109 K N 1.898 122.457 120.400 0.265 0.000 2.213 109 K HA 0.359 4.679 4.320 -0.001 0.000 0.270 109 K C -0.965 175.776 176.600 0.235 0.000 1.002 109 K CA -0.323 56.077 56.287 0.188 0.000 0.868 109 K CB 0.975 33.523 32.500 0.080 0.000 1.093 109 K HN -0.019 nan 8.250 nan 0.000 0.454 110 L N 4.894 126.210 121.223 0.156 0.000 2.317 110 L HA 0.414 4.753 4.340 -0.001 0.000 0.281 110 L C -0.177 176.827 176.870 0.223 0.000 1.024 110 L CA -1.145 53.749 54.840 0.090 0.000 0.810 110 L CB 1.049 43.053 42.059 -0.092 0.000 1.240 110 L HN 0.566 nan 8.230 nan 0.000 0.427 111 F N 4.958 124.980 119.950 0.120 0.000 2.438 111 F HA 0.390 4.916 4.527 -0.001 0.000 0.356 111 F C -0.167 175.578 175.800 -0.091 0.000 1.099 111 F CA -0.442 57.562 58.000 0.007 0.000 1.185 111 F CB 0.480 39.510 39.000 0.049 0.000 1.115 111 F HN 0.150 nan 8.300 nan 0.000 0.526 112 I N 6.763 126.818 120.570 -0.859 0.000 2.354 112 I HA 0.366 4.535 4.170 -0.001 0.000 0.286 112 I C 0.515 176.024 176.117 -1.014 0.000 1.007 112 I CA -0.320 60.578 61.300 -0.670 0.000 1.167 112 I CB 0.434 38.180 38.000 -0.424 0.000 1.320 112 I HN 0.708 nan 8.210 nan 0.000 0.458 113 G N 5.613 113.998 108.800 -0.693 0.000 2.509 113 G HA2 0.569 4.528 3.960 -0.001 0.000 0.328 113 G HA3 0.569 4.528 3.960 -0.001 0.000 0.328 113 G C 0.311 175.129 174.900 -0.138 0.000 1.194 113 G CA -0.608 44.241 45.100 -0.419 0.000 0.967 113 G HN 0.488 nan 8.290 nan 0.000 0.488 114 M N -0.591 118.975 119.600 -0.058 0.000 2.360 114 M HA -0.167 4.312 4.480 -0.001 0.000 0.202 114 M C 0.161 176.436 176.300 -0.043 0.000 0.390 114 M CA 0.533 55.816 55.300 -0.028 0.000 0.470 114 M CB -2.295 30.301 32.600 -0.005 0.000 1.637 114 M HN 0.657 nan 8.290 nan 0.000 0.885 115 I N -2.505 118.026 120.570 -0.065 0.000 2.566 115 I HA 0.613 4.782 4.170 -0.001 0.000 0.303 115 I C 0.964 177.061 176.117 -0.034 0.000 0.983 115 I CA -0.702 60.572 61.300 -0.043 0.000 1.235 115 I CB 1.740 39.711 38.000 -0.049 0.000 1.386 115 I HN 0.208 nan 8.210 nan 0.000 0.494 116 S N 2.851 118.538 115.700 -0.021 0.000 2.558 116 S HA 0.039 4.509 4.470 -0.001 0.000 0.291 116 S C 0.967 175.555 174.600 -0.020 0.000 1.306 116 S CA -0.085 58.105 58.200 -0.017 0.000 1.056 116 S CB 0.444 63.637 63.200 -0.012 0.000 0.836 116 S HN 0.781 nan 8.310 nan 0.000 0.504 117 K N 2.936 123.326 120.400 -0.017 0.000 2.442 117 K HA -0.012 4.307 4.320 -0.001 0.000 0.198 117 K C 1.519 178.112 176.600 -0.013 0.000 1.042 117 K CA 0.909 57.186 56.287 -0.016 0.000 0.958 117 K CB -0.001 32.492 32.500 -0.012 0.000 0.766 117 K HN 0.563 nan 8.250 nan 0.000 0.474 118 K N 0.193 120.587 120.400 -0.011 0.000 2.459 118 K HA 0.058 4.377 4.320 -0.001 0.000 0.193 118 K C 0.308 176.903 176.600 -0.007 0.000 1.030 118 K CA -0.082 56.200 56.287 -0.008 0.000 1.026 118 K CB 0.158 32.654 32.500 -0.006 0.000 0.809 118 K HN 0.040 nan 8.250 nan 0.000 0.504 119 C N 1.979 121.274 119.300 -0.009 0.000 2.634 119 C HA 0.058 4.518 4.460 -0.001 0.000 0.418 119 C C 1.005 175.991 174.990 -0.007 0.000 1.373 119 C CA 0.059 59.074 59.018 -0.006 0.000 1.756 119 C CB -0.227 27.509 27.740 -0.006 0.000 2.589 119 C HN 0.301 nan 8.230 nan 0.000 0.602 120 T N 1.873 116.426 114.554 -0.001 0.000 2.927 120 T HA 0.126 4.475 4.350 -0.001 0.000 0.281 120 T C 1.228 175.928 174.700 0.000 0.000 0.998 120 T CA -0.351 61.748 62.100 -0.002 0.000 1.019 120 T CB 1.178 70.046 68.868 0.001 0.000 1.061 120 T HN 0.874 nan 8.240 nan 0.000 0.518 121 E N 1.577 121.774 120.200 -0.004 0.000 2.118 121 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 121 E C 1.710 178.313 176.600 0.005 0.000 0.992 121 E CA 1.733 58.130 56.400 -0.005 0.000 0.804 121 E CB -0.025 29.671 29.700 -0.008 0.000 0.741 121 E HN 0.591 nan 8.360 nan 0.000 0.458 122 N N 0.577 119.281 118.700 0.007 0.000 2.216 122 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 122 N C 1.370 176.894 175.510 0.024 0.000 1.017 122 N CA 1.739 54.796 53.050 0.012 0.000 0.861 122 N CB -0.037 38.454 38.487 0.007 0.000 0.986 122 N HN 0.130 nan 8.380 nan 0.000 0.428 123 D N 0.448 120.862 120.400 0.023 0.000 2.123 123 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 123 D C 1.827 178.167 176.300 0.066 0.000 0.992 123 D CA 0.882 54.901 54.000 0.031 0.000 0.833 123 D CB -0.181 40.632 40.800 0.021 0.000 0.954 123 D HN 0.354 nan 8.370 nan 0.000 0.455 124 I N 0.853 121.473 120.570 0.083 0.000 2.252 124 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 124 I C 2.417 178.666 176.117 0.219 0.000 1.102 124 I CA 0.781 62.186 61.300 0.175 0.000 1.385 124 I CB -0.880 37.179 38.000 0.099 0.000 1.064 124 I HN -0.008 nan 8.210 nan 0.000 0.414 125 R N 0.467 121.028 120.500 0.102 0.000 2.096 125 R HA -0.154 4.185 4.340 -0.001 0.000 0.240 125 R C 2.392 178.760 176.300 0.114 0.000 1.139 125 R CA 1.483 57.632 56.100 0.081 0.000 0.952 125 R CB -0.491 29.826 30.300 0.027 0.000 0.854 125 R HN 0.208 nan 8.270 nan 0.000 0.436 126 V N 1.207 121.169 119.914 0.081 0.000 2.343 126 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 126 V C 2.332 178.459 176.094 0.055 0.000 1.051 126 V CA 1.834 64.166 62.300 0.052 0.000 1.036 126 V CB -0.375 31.462 31.823 0.024 0.000 0.654 126 V HN 0.359 nan 8.190 nan 0.000 0.451 127 M N -1.559 118.089 119.600 0.079 0.000 2.213 127 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 127 M C 1.651 177.913 176.300 -0.064 0.000 1.062 127 M CA 2.038 57.317 55.300 -0.035 0.000 1.105 127 M CB -0.186 32.364 32.600 -0.083 0.000 1.385 127 M HN 0.325 nan 8.290 nan 0.000 0.417 128 F N -1.649 118.432 119.950 0.220 0.000 2.682 128 F HA 0.195 4.721 4.527 -0.001 0.000 0.308 128 F C 2.175 178.239 175.800 0.438 0.000 1.093 128 F CA -0.086 58.199 58.000 0.474 0.000 1.244 128 F CB 0.030 39.257 39.000 0.378 0.000 1.052 128 F HN -0.073 nan 8.300 nan 0.000 0.573 129 S N -0.132 115.747 115.700 0.297 0.000 2.399 129 S HA -0.195 4.274 4.470 -0.001 0.000 0.231 129 S C 2.221 176.875 174.600 0.090 0.000 1.022 129 S CA 1.582 59.894 58.200 0.186 0.000 0.983 129 S CB -0.454 62.795 63.200 0.082 0.000 0.803 129 S HN 0.460 nan 8.310 nan 0.000 0.480 130 S N 0.452 116.068 115.700 -0.141 0.000 2.584 130 S HA 0.023 4.493 4.470 -0.001 0.000 0.240 130 S C 0.984 175.315 174.600 -0.449 0.000 0.975 130 S CA 0.542 58.531 58.200 -0.351 0.000 0.949 130 S CB -0.588 62.296 63.200 -0.528 0.000 0.761 130 S HN 0.450 nan 8.310 nan 0.000 0.536 131 F N 1.294 121.337 119.950 0.156 0.000 2.704 131 F HA 0.565 5.092 4.527 -0.001 0.000 0.304 131 F C 1.523 177.373 175.800 0.083 0.000 1.094 131 F CA 0.126 58.171 58.000 0.076 0.000 1.275 131 F CB 0.517 39.523 39.000 0.011 0.000 1.073 131 F HN 0.503 nan 8.300 nan 0.000 0.586 132 G N 0.022 109.050 108.800 0.380 0.000 2.352 132 G HA2 0.152 4.112 3.960 -0.001 0.000 0.283 132 G HA3 0.152 4.112 3.960 -0.001 0.000 0.283 132 G C -1.719 173.404 174.900 0.370 0.000 1.308 132 G CA -1.164 44.138 45.100 0.337 0.000 0.892 132 G HN 0.013 nan 8.290 nan 0.000 0.504 133 Q N -0.006 119.967 119.800 0.287 0.000 2.288 133 Q HA 0.603 4.942 4.340 -0.001 0.000 0.258 133 Q C -0.223 175.846 176.000 0.114 0.000 0.957 133 Q CA -0.278 55.627 55.803 0.171 0.000 0.919 133 Q CB 0.563 29.369 28.738 0.113 0.000 1.185 133 Q HN 0.443 nan 8.270 nan 0.000 0.408 134 I N 4.647 125.197 120.570 -0.034 0.000 2.304 134 I HA 0.092 4.261 4.170 -0.001 0.000 0.291 134 I C 1.068 177.118 176.117 -0.112 0.000 1.018 134 I CA -0.130 61.037 61.300 -0.222 0.000 1.260 134 I CB 1.263 39.092 38.000 -0.285 0.000 1.390 134 I HN 0.891 nan 8.210 nan 0.000 0.475 135 E N 5.792 125.933 120.200 -0.099 0.000 2.230 135 E HA 0.038 4.387 4.350 -0.001 0.000 0.192 135 E C 0.340 176.906 176.600 -0.057 0.000 0.987 135 E CA 0.582 56.954 56.400 -0.047 0.000 0.841 135 E CB 0.656 30.347 29.700 -0.016 0.000 0.783 135 E HN 0.704 nan 8.360 nan 0.000 0.481 136 E N -0.626 119.520 120.200 -0.090 0.000 2.375 136 E HA 0.345 4.694 4.350 -0.001 0.000 0.280 136 E C -2.311 174.233 176.600 -0.094 0.000 0.972 136 E CA -0.877 55.481 56.400 -0.069 0.000 0.782 136 E CB 2.264 31.940 29.700 -0.041 0.000 1.229 136 E HN 0.156 nan 8.360 nan 0.000 0.439 137 C N 4.245 123.508 119.300 -0.062 0.000 2.599 137 C HA 0.717 5.177 4.460 -0.001 0.000 0.354 137 C C -1.512 173.466 174.990 -0.020 0.000 1.092 137 C CA -0.415 58.564 59.018 -0.065 0.000 1.280 137 C CB 0.389 28.079 27.740 -0.085 0.000 1.829 137 C HN 0.849 nan 8.230 nan 0.000 0.454 138 R N 6.318 126.824 120.500 0.010 0.000 2.574 138 R HA 0.700 5.040 4.340 -0.001 0.000 0.288 138 R C -1.145 175.155 176.300 0.001 0.000 1.004 138 R CA -0.628 55.489 56.100 0.028 0.000 0.895 138 R CB 0.858 31.205 30.300 0.077 0.000 1.191 138 R HN 0.649 nan 8.270 nan 0.000 0.444 139 I N 5.349 125.908 120.570 -0.018 0.000 2.416 139 I HA 0.128 4.298 4.170 -0.001 0.000 0.288 139 I C -0.066 176.036 176.117 -0.025 0.000 1.051 139 I CA -0.645 60.627 61.300 -0.047 0.000 1.375 139 I CB 0.622 38.600 38.000 -0.036 0.000 1.407 139 I HN 0.591 nan 8.210 nan 0.000 0.516 140 L N 8.288 129.478 121.223 -0.055 0.000 2.410 140 L HA 0.212 4.551 4.340 -0.001 0.000 0.273 140 L C 0.607 177.472 176.870 -0.010 0.000 1.144 140 L CA 0.570 55.401 54.840 -0.014 0.000 0.863 140 L CB -0.184 41.857 42.059 -0.030 0.000 1.140 140 L HN 0.477 nan 8.230 nan 0.000 0.463 141 R N 1.573 122.079 120.500 0.009 0.000 2.686 141 R HA 0.651 4.990 4.340 -0.001 0.000 0.286 141 R C 0.238 176.546 176.300 0.014 0.000 0.969 141 R CA -0.784 55.320 56.100 0.007 0.000 0.898 141 R CB 1.691 31.994 30.300 0.005 0.000 1.183 141 R HN 0.765 nan 8.270 nan 0.000 0.456 142 G N 1.457 110.263 108.800 0.011 0.000 2.525 142 G HA2 0.117 4.077 3.960 -0.001 0.000 0.276 142 G HA3 0.117 4.077 3.960 -0.001 0.000 0.276 142 G C -1.314 173.593 174.900 0.012 0.000 1.388 142 G CA -0.793 44.315 45.100 0.013 0.000 1.050 142 G HN 0.400 nan 8.290 nan 0.000 0.520 143 P HA 0.017 nan 4.420 nan 0.000 0.223 143 P C 0.408 177.713 177.300 0.008 0.000 1.151 143 P CA 0.980 64.086 63.100 0.010 0.000 0.787 143 P CB 0.354 32.059 31.700 0.009 0.000 0.788 144 D N -0.741 119.663 120.400 0.007 0.000 2.358 144 D HA 0.165 4.805 4.640 -0.001 0.000 0.224 144 D C 1.359 177.661 176.300 0.004 0.000 1.123 144 D CA 0.512 54.515 54.000 0.005 0.000 0.833 144 D CB 0.157 40.960 40.800 0.004 0.000 0.946 144 D HN 0.177 nan 8.370 nan 0.000 0.505 145 G N 1.312 110.115 108.800 0.005 0.000 2.212 145 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.266 145 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.266 145 G C 0.454 175.355 174.900 0.002 0.000 0.978 145 G CA -0.098 45.005 45.100 0.004 0.000 0.632 145 G HN 0.356 nan 8.290 nan 0.000 0.537 146 L N 1.832 123.055 121.223 0.002 0.000 2.499 146 L HA 0.395 4.735 4.340 -0.001 0.000 0.273 146 L C 1.447 178.315 176.870 -0.003 0.000 1.195 146 L CA 0.225 55.064 54.840 -0.001 0.000 0.882 146 L CB 1.025 43.084 42.059 0.000 0.000 1.133 146 L HN 0.245 nan 8.230 nan 0.000 0.483 147 S N 2.857 118.553 115.700 -0.008 0.000 2.558 147 S HA -0.002 4.468 4.470 -0.001 0.000 0.293 147 S C 1.196 175.788 174.600 -0.013 0.000 1.292 147 S CA -0.184 58.007 58.200 -0.015 0.000 1.063 147 S CB 0.323 63.510 63.200 -0.021 0.000 0.831 147 S HN 0.600 nan 8.310 nan 0.000 0.499 148 R N 3.198 123.689 120.500 -0.016 0.000 2.335 148 R HA 0.152 4.491 4.340 -0.001 0.000 0.223 148 R C 1.512 177.802 176.300 -0.017 0.000 0.940 148 R CA 0.503 56.599 56.100 -0.007 0.000 1.086 148 R CB -0.429 29.874 30.300 0.005 0.000 1.073 148 R HN 0.970 nan 8.270 nan 0.000 0.504 149 G N 1.618 110.396 108.800 -0.036 0.000 2.176 149 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.252 149 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.252 149 G C 0.172 175.013 174.900 -0.100 0.000 1.024 149 G CA 0.348 45.418 45.100 -0.050 0.000 0.755 149 G HN 0.526 nan 8.290 nan 0.000 0.507 150 C N -2.647 116.561 119.300 -0.153 0.000 3.288 150 C HA 1.076 5.536 4.460 -0.001 0.000 0.318 150 C C 0.195 174.957 174.990 -0.380 0.000 1.356 150 C CA -0.338 58.479 59.018 -0.335 0.000 1.359 150 C CB 1.619 29.147 27.740 -0.354 0.000 1.688 150 C HN 2.104 nan 8.230 nan 0.000 0.467 151 A N 0.204 122.673 122.820 -0.584 0.000 2.593 151 A HA 0.939 5.259 4.320 -0.001 0.000 0.290 151 A C -1.826 175.390 177.584 -0.613 0.000 1.126 151 A CA -0.405 51.355 52.037 -0.462 0.000 0.695 151 A CB 1.051 19.886 19.000 -0.275 0.000 1.290 151 A HN 0.889 nan 8.150 nan 0.000 0.414 152 F N 0.114 119.989 119.950 -0.125 0.000 2.482 152 F HA 0.622 5.148 4.527 -0.001 0.000 0.331 152 F C -0.130 175.572 175.800 -0.163 0.000 1.115 152 F CA -0.726 57.215 58.000 -0.098 0.000 0.955 152 F CB 2.383 41.373 39.000 -0.017 0.000 1.136 152 F HN 0.253 nan 8.300 nan 0.000 0.452 153 V N 2.412 122.327 119.914 0.001 0.000 2.525 153 V HA 0.444 4.563 4.120 -0.001 0.000 0.299 153 V C -0.554 175.454 176.094 -0.143 0.000 1.034 153 V CA -0.712 61.474 62.300 -0.190 0.000 0.863 153 V CB 1.960 33.510 31.823 -0.455 0.000 0.999 153 V HN 0.769 nan 8.190 nan 0.000 0.423 154 T N 5.723 120.179 114.554 -0.165 0.000 2.758 154 T HA 0.647 4.996 4.350 -0.001 0.000 0.285 154 T C -0.453 174.152 174.700 -0.157 0.000 0.981 154 T CA -0.069 61.990 62.100 -0.068 0.000 0.965 154 T CB 0.508 69.360 68.868 -0.026 0.000 0.927 154 T HN 0.268 nan 8.240 nan 0.000 0.448 155 F N 1.495 121.462 119.950 0.029 0.000 2.380 155 F HA 0.306 4.832 4.527 -0.001 0.000 0.321 155 F C 2.306 178.134 175.800 0.047 0.000 1.103 155 F CA -0.746 57.282 58.000 0.047 0.000 1.067 155 F CB 1.039 40.077 39.000 0.062 0.000 1.265 155 F HN 0.628 nan 8.300 nan 0.000 0.517 156 T N -3.428 111.276 114.554 0.251 0.000 2.951 156 T HA -0.017 4.332 4.350 -0.001 0.000 0.268 156 T C 0.629 175.411 174.700 0.137 0.000 1.073 156 T CA 1.134 63.322 62.100 0.147 0.000 1.134 156 T CB -0.653 68.282 68.868 0.113 0.000 0.884 156 T HN 0.630 nan 8.240 nan 0.000 0.479 157 T N -1.614 113.040 114.554 0.166 0.000 2.908 157 T HA 0.528 4.877 4.350 -0.001 0.000 0.290 157 T C 0.662 175.439 174.700 0.129 0.000 1.034 157 T CA -1.110 61.060 62.100 0.116 0.000 1.010 157 T CB 2.639 71.555 68.868 0.079 0.000 1.068 157 T HN 0.099 nan 8.240 nan 0.000 0.481 158 R N 1.112 121.680 120.500 0.112 0.000 2.127 158 R HA -0.061 4.279 4.340 -0.001 0.000 0.238 158 R C 2.347 178.715 176.300 0.114 0.000 1.134 158 R CA 1.703 57.895 56.100 0.154 0.000 0.975 158 R CB -0.910 29.450 30.300 0.099 0.000 0.865 158 R HN 0.828 nan 8.270 nan 0.000 0.447 159 A N 0.673 123.525 122.820 0.054 0.000 1.933 159 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 159 A C 2.140 179.689 177.584 -0.058 0.000 1.175 159 A CA 1.621 53.668 52.037 0.016 0.000 0.628 159 A CB -0.391 18.619 19.000 0.017 0.000 0.814 159 A HN 0.379 nan 8.150 nan 0.000 0.444 160 M N -0.569 118.966 119.600 -0.108 0.000 2.086 160 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 160 M C 2.562 178.451 176.300 -0.684 0.000 1.067 160 M CA 1.447 56.545 55.300 -0.336 0.000 1.116 160 M CB -0.451 31.969 32.600 -0.299 0.000 1.348 160 M HN 0.453 nan 8.290 nan 0.000 0.407 161 A N -0.044 122.452 122.820 -0.539 0.000 1.884 161 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 161 A C 2.028 179.377 177.584 -0.391 0.000 1.197 161 A CA 2.313 54.088 52.037 -0.438 0.000 0.637 161 A CB -0.998 17.983 19.000 -0.031 0.000 0.827 161 A HN 0.499 nan 8.150 nan 0.000 0.450 162 Q N -0.473 119.228 119.800 -0.165 0.000 2.181 162 Q HA -0.122 4.218 4.340 -0.001 0.000 0.205 162 Q C 1.946 177.849 176.000 -0.162 0.000 0.980 162 Q CA 2.509 58.253 55.803 -0.099 0.000 0.862 162 Q CB -0.940 27.847 28.738 0.081 0.000 0.905 162 Q HN 0.618 nan 8.270 nan 0.000 0.429 163 T N -0.029 114.411 114.554 -0.190 0.000 2.777 163 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 163 T C 1.694 176.174 174.700 -0.367 0.000 1.040 163 T CA 1.192 63.195 62.100 -0.162 0.000 1.141 163 T CB -0.517 68.323 68.868 -0.047 0.000 0.868 163 T HN 0.464 nan 8.240 nan 0.000 0.444 164 A N 1.360 123.810 122.820 -0.617 0.000 1.877 164 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 164 A C 2.262 179.560 177.584 -0.476 0.000 1.186 164 A CA 1.182 52.646 52.037 -0.954 0.000 0.620 164 A CB -0.816 17.884 19.000 -0.501 0.000 0.822 164 A HN 0.499 nan 8.150 nan 0.000 0.443 165 I N -0.442 119.943 120.570 -0.309 0.000 2.091 165 I HA -0.340 3.830 4.170 -0.001 0.000 0.239 165 I C 2.591 178.642 176.117 -0.109 0.000 1.061 165 I CA 2.156 63.343 61.300 -0.189 0.000 1.317 165 I CB -0.387 37.459 38.000 -0.256 0.000 1.031 165 I HN 0.398 nan 8.210 nan 0.000 0.401 166 K N 0.993 121.324 120.400 -0.115 0.000 2.074 166 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 166 K C 2.035 178.616 176.600 -0.031 0.000 1.048 166 K CA 1.876 58.134 56.287 -0.048 0.000 0.926 166 K CB -0.108 32.371 32.500 -0.035 0.000 0.713 166 K HN 0.379 nan 8.250 nan 0.000 0.444 167 A N -0.203 122.567 122.820 -0.084 0.000 2.030 167 A HA 0.030 4.349 4.320 -0.001 0.000 0.215 167 A C 1.813 179.375 177.584 -0.037 0.000 1.164 167 A CA 0.719 52.742 52.037 -0.025 0.000 0.697 167 A CB 0.063 19.116 19.000 0.087 0.000 0.827 167 A HN 0.247 nan 8.150 nan 0.000 0.457 168 M N -1.281 118.260 119.600 -0.097 0.000 2.421 168 M HA 0.157 4.636 4.480 -0.001 0.000 0.258 168 M C 0.373 176.693 176.300 0.034 0.000 1.122 168 M CA 0.116 55.381 55.300 -0.059 0.000 1.078 168 M CB -1.012 31.495 32.600 -0.156 0.000 1.380 168 M HN 0.531 nan 8.290 nan 0.000 0.499 169 H N 2.887 121.938 119.070 -0.033 0.000 3.046 169 H HA 0.040 4.595 4.556 -0.001 0.000 0.303 169 H C 0.230 175.556 175.328 -0.004 0.000 1.002 169 H CA 1.391 57.434 56.048 -0.007 0.000 1.460 169 H CB 0.223 29.977 29.762 -0.013 0.000 1.493 169 H HN 0.259 nan 8.280 nan 0.000 0.559 170 Q N 2.064 121.614 119.800 -0.416 0.000 2.468 170 Q HA -0.303 4.037 4.340 -0.001 0.000 0.256 170 Q C 0.990 176.906 176.000 -0.140 0.000 0.984 170 Q CA 0.660 56.272 55.803 -0.320 0.000 1.110 170 Q CB -1.584 26.904 28.738 -0.416 0.000 1.527 170 Q HN 0.812 nan 8.270 nan 0.000 0.535 171 A N 0.300 123.068 122.820 -0.087 0.000 2.119 171 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 171 A C 0.848 178.405 177.584 -0.046 0.000 1.152 171 A CA 1.559 53.566 52.037 -0.050 0.000 0.708 171 A CB 0.214 19.195 19.000 -0.031 0.000 0.805 171 A HN 0.572 nan 8.150 nan 0.000 0.460 172 Q N -2.713 117.055 119.800 -0.052 0.000 2.575 172 Q HA 0.480 4.819 4.340 -0.001 0.000 0.290 172 Q C -1.594 174.381 176.000 -0.042 0.000 0.963 172 Q CA -0.802 54.976 55.803 -0.042 0.000 0.783 172 Q CB 0.677 29.394 28.738 -0.036 0.000 1.467 172 Q HN -0.025 nan 8.270 nan 0.000 0.402 173 T N 2.229 116.764 114.554 -0.033 0.000 2.794 173 T HA 0.533 4.882 4.350 -0.001 0.000 0.280 173 T C -0.058 174.629 174.700 -0.022 0.000 0.987 173 T CA -0.515 61.568 62.100 -0.028 0.000 0.993 173 T CB 0.750 69.603 68.868 -0.025 0.000 0.939 173 T HN 0.400 nan 8.240 nan 0.000 0.449 174 M N 1.641 121.229 119.600 -0.020 0.000 2.371 174 M HA 0.354 4.833 4.480 -0.001 0.000 0.301 174 M C 0.683 176.975 176.300 -0.014 0.000 1.173 174 M CA -0.807 54.483 55.300 -0.016 0.000 1.020 174 M CB 0.837 33.428 32.600 -0.015 0.000 1.490 174 M HN 0.621 nan 8.290 nan 0.000 0.485 175 E N 0.291 120.484 120.200 -0.012 0.000 2.452 175 E HA 0.083 4.432 4.350 -0.001 0.000 0.261 175 E C 0.836 177.431 176.600 -0.010 0.000 0.987 175 E CA 0.991 57.385 56.400 -0.010 0.000 0.926 175 E CB 0.269 29.963 29.700 -0.009 0.000 0.934 175 E HN 0.838 nan 8.360 nan 0.000 0.452 176 G N 3.237 112.032 108.800 -0.008 0.000 2.189 176 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.267 176 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.267 176 G C 0.109 175.005 174.900 -0.006 0.000 0.975 176 G CA 0.239 45.335 45.100 -0.007 0.000 0.644 176 G HN 0.621 nan 8.290 nan 0.000 0.537 177 C N 1.406 120.701 119.300 -0.008 0.000 2.350 177 C HA 0.639 5.098 4.460 -0.001 0.000 0.348 177 C C 2.088 177.074 174.990 -0.007 0.000 1.260 177 C CA 0.253 59.267 59.018 -0.008 0.000 1.966 177 C CB 1.241 28.974 27.740 -0.012 0.000 2.380 177 C HN 0.778 nan 8.230 nan 0.000 0.535 178 S N 1.456 117.154 115.700 -0.003 0.000 2.496 178 S HA 0.048 4.518 4.470 -0.001 0.000 0.224 178 S C 0.502 175.100 174.600 -0.004 0.000 0.996 178 S CA 0.189 58.388 58.200 -0.002 0.000 0.927 178 S CB -0.147 63.055 63.200 0.002 0.000 0.774 178 S HN 0.826 nan 8.310 nan 0.000 0.524 179 S N 0.962 116.658 115.700 -0.006 0.000 2.651 179 S HA 0.687 5.156 4.470 -0.001 0.000 0.279 179 S C -3.294 171.291 174.600 -0.025 0.000 1.148 179 S CA -1.608 56.584 58.200 -0.014 0.000 0.837 179 S CB 1.016 64.211 63.200 -0.008 0.000 1.138 179 S HN 0.040 nan 8.310 nan 0.000 0.478 180 P HA 0.112 nan 4.420 nan 0.000 0.270 180 P C -0.211 177.047 177.300 -0.069 0.000 1.223 180 P CA -0.442 62.620 63.100 -0.064 0.000 0.785 180 P CB 0.254 31.896 31.700 -0.096 0.000 0.923 181 M N 1.713 121.276 119.600 -0.061 0.000 2.248 181 M HA 0.015 4.494 4.480 -0.001 0.000 0.343 181 M C -0.902 175.369 176.300 -0.047 0.000 1.243 181 M CA 0.692 55.970 55.300 -0.036 0.000 1.025 181 M CB 0.040 32.636 32.600 -0.007 0.000 1.759 181 M HN -0.027 nan 8.290 nan 0.000 0.452 182 V N 6.340 126.273 119.914 0.033 0.000 2.398 182 V HA 0.483 4.603 4.120 -0.001 0.000 0.286 182 V C -0.633 175.600 176.094 0.232 0.000 1.026 182 V CA -0.570 61.841 62.300 0.186 0.000 0.868 182 V CB 1.715 33.685 31.823 0.244 0.000 0.982 182 V HN 0.674 nan 8.190 nan 0.000 0.443 183 V N 6.585 126.768 119.914 0.449 0.000 2.488 183 V HA 0.610 4.729 4.120 -0.001 0.000 0.293 183 V C -0.316 175.778 176.094 0.001 0.000 1.027 183 V CA -0.741 61.663 62.300 0.173 0.000 0.862 183 V CB 1.520 33.450 31.823 0.180 0.000 1.008 183 V HN 1.009 nan 8.190 nan 0.000 0.428 184 K N 2.885 123.275 120.400 -0.018 0.000 2.548 184 K HA 0.653 4.972 4.320 -0.001 0.000 0.282 184 K C -1.270 175.296 176.600 -0.056 0.000 1.006 184 K CA -0.972 55.264 56.287 -0.085 0.000 0.892 184 K CB 1.599 34.109 32.500 0.018 0.000 1.499 184 K HN 0.164 nan 8.250 nan 0.000 0.433 185 F N 1.665 121.648 119.950 0.055 0.000 2.572 185 F HA 0.207 4.734 4.527 -0.001 0.000 0.370 185 F C 1.143 177.014 175.800 0.119 0.000 1.103 185 F CA 0.351 58.396 58.000 0.075 0.000 1.286 185 F CB 0.664 39.683 39.000 0.031 0.000 1.105 185 F HN 0.693 nan 8.300 nan 0.000 0.583 186 A N 3.541 126.573 122.820 0.354 0.000 2.483 186 A HA 0.120 4.439 4.320 -0.001 0.000 0.238 186 A C 0.369 178.063 177.584 0.182 0.000 1.070 186 A CA -0.758 51.477 52.037 0.329 0.000 0.770 186 A CB -0.002 19.199 19.000 0.336 0.000 1.008 186 A HN 0.706 nan 8.150 nan 0.000 0.497 187 D N 0.000 120.471 120.400 0.118 0.000 6.856 187 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 187 D CA 0.000 54.025 54.000 0.041 0.000 0.868 187 D CB 0.000 40.801 40.800 0.002 0.000 0.688 187 D HN 0.000 nan 8.370 nan 0.000 0.683