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 2f1v_1_F DATA FIRST_RESID 2 DATA SEQUENCE EAGEFFMRAG SATVRPTEXX XXXXXXXGGF SVTNNTQLGL TFTYMATDNI DATA SEQUENCE GVELLAATPF RHKIGTRATG DIATVHHLPP TLMAQWYFGD ASSKFRPYVG DATA SEQUENCE AGINYTTFFD NGFNDHGKEA GLSDLSLKDS WGAAGQVGVD YLINRDWLVN DATA SEQUENCE MSVWYMDIDT TANYKLGGAQ QHDSVRLDPW VFMFSAGYRF H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.508 176.600 -0.153 0.000 1.382 2 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 2 E CB 0.000 29.577 29.700 -0.205 0.000 0.812 3 A N 0.875 123.613 122.820 -0.136 0.000 2.546 3 A HA 0.402 4.729 4.320 0.013 0.000 0.243 3 A C 1.366 178.865 177.584 -0.142 0.000 1.063 3 A CA 1.551 53.491 52.037 -0.162 0.000 0.757 3 A CB -0.353 18.590 19.000 -0.095 0.000 0.991 3 A HN 0.565 nan 8.150 nan 0.000 0.503 4 G N 1.065 109.696 108.800 -0.282 0.000 2.217 4 G HA2 -0.235 3.733 3.960 0.013 0.000 0.246 4 G HA3 -0.235 3.733 3.960 0.013 0.000 0.246 4 G C 0.262 175.147 174.900 -0.024 0.000 0.990 4 G CA 0.487 45.534 45.100 -0.088 0.000 0.627 4 G HN 1.087 nan 8.290 nan 0.000 0.522 5 E N -0.258 119.848 120.200 -0.157 0.000 2.366 5 E HA 0.565 4.923 4.350 0.013 0.000 0.266 5 E C -1.004 175.680 176.600 0.139 0.000 1.051 5 E CA -0.823 55.554 56.400 -0.040 0.000 0.884 5 E CB 0.394 30.001 29.700 -0.156 0.000 1.006 5 E HN 0.288 nan 8.360 nan 0.000 0.417 6 F N 5.694 125.724 119.950 0.135 0.000 2.539 6 F HA 0.467 5.002 4.527 0.013 0.000 0.318 6 F C -1.746 174.269 175.800 0.358 0.000 1.135 6 F CA -0.944 57.186 58.000 0.217 0.000 0.915 6 F CB 0.807 39.936 39.000 0.214 0.000 1.176 6 F HN 0.398 nan 8.300 nan 0.000 0.440 7 F N 5.273 124.904 119.950 -0.531 0.000 2.588 7 F HA 0.707 5.242 4.527 0.013 0.000 0.310 7 F C -1.351 174.138 175.800 -0.517 0.000 1.082 7 F CA -1.332 56.422 58.000 -0.411 0.000 0.929 7 F CB 1.770 40.567 39.000 -0.339 0.000 1.254 7 F HN 0.531 nan 8.300 nan 0.000 0.455 8 M N 3.897 123.413 119.600 -0.139 0.000 2.364 8 M HA 0.576 5.064 4.480 0.013 0.000 0.334 8 M C -1.321 174.963 176.300 -0.026 0.000 1.107 8 M CA -0.490 54.696 55.300 -0.191 0.000 0.988 8 M CB 1.746 34.352 32.600 0.009 0.000 1.673 8 M HN 0.886 nan 8.290 nan 0.000 0.441 9 R N 2.860 123.311 120.500 -0.082 0.000 2.589 9 R HA 0.836 5.183 4.340 0.013 0.000 0.293 9 R C -1.288 175.015 176.300 0.003 0.000 0.963 9 R CA -0.770 55.361 56.100 0.053 0.000 0.905 9 R CB 2.040 32.421 30.300 0.135 0.000 1.144 9 R HN 0.754 nan 8.270 nan 0.000 0.459 10 A N 1.192 124.061 122.820 0.082 0.000 2.374 10 A HA 0.857 5.185 4.320 0.013 0.000 0.305 10 A C -0.505 177.147 177.584 0.114 0.000 1.053 10 A CA -0.405 51.673 52.037 0.068 0.000 0.726 10 A CB 2.010 21.056 19.000 0.077 0.000 1.229 10 A HN 0.842 nan 8.150 nan 0.000 0.431 11 G N -0.022 108.839 108.800 0.101 0.000 2.341 11 G HA2 0.587 4.554 3.960 0.013 0.000 0.299 11 G HA3 0.587 4.554 3.960 0.013 0.000 0.299 11 G C -0.513 174.458 174.900 0.117 0.000 1.274 11 G CA 0.179 45.360 45.100 0.136 0.000 0.853 11 G HN 1.711 nan 8.290 nan 0.000 0.493 12 S N -0.772 115.024 115.700 0.161 0.000 2.537 12 S HA 0.760 5.238 4.470 0.013 0.000 0.275 12 S C 0.058 174.734 174.600 0.127 0.000 1.272 12 S CA 0.317 58.599 58.200 0.138 0.000 1.050 12 S CB 1.547 64.857 63.200 0.184 0.000 0.961 12 S HN 2.016 nan 8.310 nan 0.000 0.496 13 A N 2.941 125.828 122.820 0.111 0.000 2.330 13 A HA 0.713 5.041 4.320 0.013 0.000 0.313 13 A C -0.138 177.593 177.584 0.246 0.000 1.124 13 A CA -0.740 51.379 52.037 0.136 0.000 0.774 13 A CB 1.187 20.265 19.000 0.131 0.000 1.198 13 A HN 0.779 nan 8.150 nan 0.000 0.465 14 T N 2.084 116.772 114.554 0.224 0.000 2.809 14 T HA 0.474 4.831 4.350 0.013 0.000 0.284 14 T C -0.488 174.359 174.700 0.244 0.000 0.992 14 T CA -0.279 61.981 62.100 0.267 0.000 0.957 14 T CB 1.230 70.225 68.868 0.212 0.000 0.942 14 T HN 0.422 nan 8.240 nan 0.000 0.439 15 V N 5.227 125.244 119.914 0.171 0.000 2.407 15 V HA 0.435 4.563 4.120 0.013 0.000 0.278 15 V C 0.302 176.499 176.094 0.171 0.000 1.037 15 V CA -0.634 61.688 62.300 0.038 0.000 0.900 15 V CB 0.904 32.579 31.823 -0.246 0.000 0.983 15 V HN 0.711 nan 8.190 nan 0.000 0.459 16 R N 6.025 126.645 120.500 0.201 0.000 2.363 16 R HA 0.329 4.677 4.340 0.013 0.000 0.297 16 R C -2.773 173.619 176.300 0.154 0.000 1.208 16 R CA -1.738 54.494 56.100 0.220 0.000 1.121 16 R CB 1.485 31.993 30.300 0.348 0.000 1.124 16 R HN 0.459 nan 8.270 nan 0.000 0.561 17 P HA -0.052 nan 4.420 nan 0.000 0.265 17 P C -0.272 177.057 177.300 0.049 0.000 1.193 17 P CA 0.236 63.310 63.100 -0.043 0.000 0.765 17 P CB 0.882 32.489 31.700 -0.155 0.000 0.823 18 T N 2.768 117.349 114.554 0.044 0.000 2.907 18 T HA 0.214 4.572 4.350 0.013 0.000 0.284 18 T C 0.355 175.105 174.700 0.083 0.000 1.004 18 T CA -0.278 61.891 62.100 0.115 0.000 1.063 18 T CB 0.601 69.553 68.868 0.141 0.000 0.992 18 T HN 0.319 nan 8.240 nan 0.000 0.483 30 G N -0.006 108.849 108.800 0.092 0.000 2.417 30 G HA2 0.521 4.488 3.960 0.013 0.000 0.320 30 G HA3 0.521 4.488 3.960 0.013 0.000 0.320 30 G C -1.637 173.365 174.900 0.171 0.000 1.204 30 G CA -0.524 44.642 45.100 0.111 0.000 0.923 30 G HN 0.460 nan 8.290 nan 0.000 0.466 31 F N 4.503 124.459 119.950 0.010 0.000 2.329 31 F HA 0.453 4.988 4.527 0.012 0.000 0.362 31 F C 0.872 176.674 175.800 0.003 0.000 1.113 31 F CA -1.247 56.756 58.000 0.004 0.000 1.212 31 F CB 0.537 39.538 39.000 0.001 0.000 1.509 31 F HN 0.418 nan 8.300 nan 0.000 0.546 32 S N 3.197 118.789 115.700 -0.180 0.000 2.646 32 S HA 0.862 5.340 4.470 0.013 0.000 0.276 32 S C -0.837 173.583 174.600 -0.301 0.000 1.222 32 S CA -0.642 57.457 58.200 -0.169 0.000 1.014 32 S CB 2.056 65.210 63.200 -0.077 0.000 0.991 32 S HN 0.261 nan 8.310 nan 0.000 0.533 33 V N 1.663 121.463 119.914 -0.190 0.000 2.567 33 V HA 0.384 4.512 4.120 0.013 0.000 0.298 33 V C 0.489 176.553 176.094 -0.051 0.000 1.047 33 V CA -0.750 61.446 62.300 -0.173 0.000 0.880 33 V CB 1.310 32.998 31.823 -0.225 0.000 1.009 33 V HN 1.113 nan 8.190 nan 0.000 0.429 34 T N 3.948 118.508 114.554 0.009 0.000 2.795 34 T HA 0.143 4.501 4.350 0.013 0.000 0.314 34 T C 0.359 175.176 174.700 0.195 0.000 1.069 34 T CA -0.030 62.114 62.100 0.074 0.000 1.071 34 T CB 0.223 69.123 68.868 0.053 0.000 0.988 34 T HN 0.689 nan 8.240 nan 0.000 0.543 35 N N 2.896 121.687 118.700 0.151 0.000 2.515 35 N HA 0.378 5.126 4.740 0.013 0.000 0.279 35 N C -0.680 174.930 175.510 0.166 0.000 1.164 35 N CA -0.426 52.740 53.050 0.193 0.000 0.982 35 N CB 1.010 39.573 38.487 0.128 0.000 1.170 35 N HN 0.678 nan 8.380 nan 0.000 0.474 36 N N -1.129 117.684 118.700 0.188 0.000 2.308 36 N HA 0.274 5.022 4.740 0.013 0.000 0.283 36 N C -1.803 173.845 175.510 0.230 0.000 1.105 36 N CA -0.489 52.617 53.050 0.094 0.000 0.840 36 N CB 1.732 40.125 38.487 -0.156 0.000 1.633 36 N HN 0.369 nan 8.380 nan 0.000 0.476 37 T N 1.648 116.289 114.554 0.145 0.000 2.792 37 T HA 0.539 4.897 4.350 0.013 0.000 0.280 37 T C -1.221 173.479 174.700 -0.000 0.000 0.990 37 T CA -0.342 61.848 62.100 0.151 0.000 0.960 37 T CB 0.679 69.613 68.868 0.110 0.000 0.939 37 T HN 0.373 nan 8.240 nan 0.000 0.439 38 Q N 2.365 122.101 119.800 -0.106 0.000 2.668 38 Q HA 0.417 4.765 4.340 0.013 0.000 0.298 38 Q C -0.726 175.149 176.000 -0.208 0.000 1.071 38 Q CA -0.953 54.647 55.803 -0.339 0.000 0.789 38 Q CB 1.991 30.161 28.738 -0.946 0.000 1.497 38 Q HN 0.719 nan 8.270 nan 0.000 0.460 39 L N 1.348 122.448 121.223 -0.204 0.000 2.462 39 L HA 0.341 4.689 4.340 0.013 0.000 0.272 39 L C -0.080 176.735 176.870 -0.092 0.000 1.166 39 L CA 0.337 55.117 54.840 -0.100 0.000 0.880 39 L CB 0.222 42.235 42.059 -0.076 0.000 1.142 39 L HN 0.670 nan 8.230 nan 0.000 0.473 40 G N 6.255 115.042 108.800 -0.022 0.000 2.415 40 G HA2 0.625 4.593 3.960 0.013 0.000 0.327 40 G HA3 0.625 4.593 3.960 0.013 0.000 0.327 40 G C -1.230 173.661 174.900 -0.015 0.000 1.182 40 G CA -0.553 44.542 45.100 -0.008 0.000 0.924 40 G HN 0.578 nan 8.290 nan 0.000 0.470 41 L N 1.633 122.827 121.223 -0.049 0.000 2.436 41 L HA 0.627 4.975 4.340 0.013 0.000 0.268 41 L C -0.132 176.570 176.870 -0.280 0.000 0.974 41 L CA -0.892 53.844 54.840 -0.173 0.000 0.826 41 L CB 2.895 44.860 42.059 -0.156 0.000 1.291 41 L HN 0.724 nan 8.230 nan 0.000 0.406 42 T N -1.000 113.304 114.554 -0.417 0.000 2.861 42 T HA 0.731 5.089 4.350 0.013 0.000 0.287 42 T C -0.913 173.394 174.700 -0.656 0.000 1.003 42 T CA -0.549 61.362 62.100 -0.316 0.000 0.977 42 T CB 1.283 70.173 68.868 0.038 0.000 0.996 42 T HN 0.153 nan 8.240 nan 0.000 0.448 43 F N 1.271 121.218 119.950 -0.006 0.000 2.467 43 F HA 0.664 5.199 4.527 0.013 0.000 0.336 43 F C 0.575 176.312 175.800 -0.106 0.000 1.123 43 F CA -0.671 57.291 58.000 -0.063 0.000 0.964 43 F CB 2.376 41.510 39.000 0.224 0.000 1.136 43 F HN 0.641 nan 8.300 nan 0.000 0.447 44 T N 2.108 116.456 114.554 -0.343 0.000 2.900 44 T HA 0.435 4.793 4.350 0.013 0.000 0.295 44 T C -1.972 172.670 174.700 -0.098 0.000 1.044 44 T CA -0.789 61.121 62.100 -0.317 0.000 0.995 44 T CB 1.861 70.251 68.868 -0.797 0.000 1.072 44 T HN 0.454 nan 8.240 nan 0.000 0.473 45 Y N 2.243 122.539 120.300 -0.006 0.000 2.462 45 Y HA 0.608 5.166 4.550 0.013 0.000 0.346 45 Y C -1.091 174.839 175.900 0.049 0.000 0.976 45 Y CA -1.592 56.567 58.100 0.098 0.000 1.044 45 Y CB 1.428 39.972 38.460 0.139 0.000 1.230 45 Y HN 0.416 nan 8.280 nan 0.000 0.455 46 M N 5.790 124.936 119.600 -0.757 0.000 2.108 46 M HA 0.308 4.795 4.480 0.013 0.000 0.347 46 M C 0.918 176.864 176.300 -0.590 0.000 1.326 46 M CA -0.026 54.947 55.300 -0.546 0.000 1.126 46 M CB 0.336 32.679 32.600 -0.428 0.000 1.606 46 M HN 0.961 nan 8.290 nan 0.000 0.462 47 A N 3.830 126.535 122.820 -0.192 0.000 1.858 47 A HA -0.043 4.285 4.320 0.013 0.000 0.216 47 A C 1.337 178.871 177.584 -0.084 0.000 1.190 47 A CA 2.235 54.258 52.037 -0.022 0.000 0.617 47 A CB -0.255 18.777 19.000 0.053 0.000 0.827 47 A HN 0.762 nan 8.150 nan 0.000 0.443 48 T N -5.434 109.047 114.554 -0.121 0.000 2.573 48 T HA 0.431 4.789 4.350 0.013 0.000 0.259 48 T C 0.009 174.597 174.700 -0.187 0.000 0.886 48 T CA 0.195 62.222 62.100 -0.122 0.000 1.110 48 T CB 0.483 69.300 68.868 -0.085 0.000 1.421 48 T HN -0.035 nan 8.240 nan 0.000 0.523 49 D N 0.185 120.478 120.400 -0.178 0.000 2.363 49 D HA 0.165 4.813 4.640 0.013 0.000 0.220 49 D C 0.867 176.987 176.300 -0.300 0.000 0.994 49 D CA 0.754 54.631 54.000 -0.205 0.000 0.890 49 D CB -0.138 40.575 40.800 -0.144 0.000 0.906 49 D HN 0.496 nan 8.370 nan 0.000 0.530 50 N N -1.149 117.300 118.700 -0.418 0.000 2.325 50 N HA 0.202 4.950 4.740 0.013 0.000 0.220 50 N C 0.048 175.156 175.510 -0.670 0.000 1.176 50 N CA -0.155 52.452 53.050 -0.738 0.000 0.861 50 N CB 1.425 39.087 38.487 -1.376 0.000 1.230 50 N HN -0.004 nan 8.380 nan 0.000 0.479 51 I N 1.164 121.497 120.570 -0.396 0.000 2.342 51 I HA 0.447 4.625 4.170 0.013 0.000 0.291 51 I C 0.447 176.557 176.117 -0.012 0.000 1.010 51 I CA -0.544 60.686 61.300 -0.117 0.000 1.308 51 I CB 1.125 39.135 38.000 0.017 0.000 1.400 51 I HN 0.013 nan 8.210 nan 0.000 0.488 52 G N 4.981 113.848 108.800 0.111 0.000 2.498 52 G HA2 0.650 4.618 3.960 0.013 0.000 0.312 52 G HA3 0.650 4.618 3.960 0.013 0.000 0.312 52 G C -1.477 173.513 174.900 0.149 0.000 1.230 52 G CA -0.436 44.754 45.100 0.150 0.000 0.968 52 G HN 0.320 nan 8.290 nan 0.000 0.481 53 V N 0.782 120.789 119.914 0.155 0.000 2.444 53 V HA 0.569 4.697 4.120 0.013 0.000 0.294 53 V C -0.420 175.768 176.094 0.157 0.000 1.022 53 V CA -0.541 61.859 62.300 0.167 0.000 0.850 53 V CB 1.473 33.417 31.823 0.202 0.000 0.992 53 V HN 0.853 nan 8.190 nan 0.000 0.426 54 E N 4.645 124.938 120.200 0.155 0.000 2.314 54 E HA 0.505 4.863 4.350 0.013 0.000 0.272 54 E C -2.013 174.729 176.600 0.238 0.000 0.884 54 E CA -0.695 55.806 56.400 0.169 0.000 0.753 54 E CB 2.272 32.055 29.700 0.139 0.000 1.213 54 E HN 0.504 nan 8.360 nan 0.000 0.432 55 L N 5.839 127.231 121.223 0.283 0.000 2.333 55 L HA 0.469 4.816 4.340 0.013 0.000 0.280 55 L C -1.624 175.449 176.870 0.340 0.000 1.004 55 L CA -0.787 54.238 54.840 0.308 0.000 0.820 55 L CB 1.327 43.563 42.059 0.295 0.000 1.247 55 L HN 0.626 nan 8.230 nan 0.000 0.416 56 L N 5.430 126.807 121.223 0.257 0.000 2.295 56 L HA 0.831 5.179 4.340 0.013 0.000 0.285 56 L C -0.568 176.365 176.870 0.105 0.000 1.035 56 L CA 0.059 54.966 54.840 0.111 0.000 0.806 56 L CB 1.370 43.300 42.059 -0.215 0.000 1.214 56 L HN 0.748 nan 8.230 nan 0.000 0.426 57 A N 4.092 126.991 122.820 0.131 0.000 2.413 57 A HA 1.030 5.358 4.320 0.013 0.000 0.307 57 A C -1.071 176.556 177.584 0.073 0.000 1.087 57 A CA -0.040 52.088 52.037 0.151 0.000 0.750 57 A CB 1.618 20.807 19.000 0.315 0.000 1.296 57 A HN 1.387 nan 8.150 nan 0.000 0.423 58 A N 0.242 123.094 122.820 0.054 0.000 2.606 58 A HA 0.832 5.160 4.320 0.013 0.000 0.293 58 A C 0.075 177.598 177.584 -0.101 0.000 1.082 58 A CA 0.067 52.079 52.037 -0.041 0.000 0.685 58 A CB 0.488 19.480 19.000 -0.014 0.000 1.284 58 A HN 1.836 nan 8.150 nan 0.000 0.408 59 T N 0.308 114.732 114.554 -0.217 0.000 2.766 59 T HA 0.550 4.908 4.350 0.013 0.000 0.295 59 T C -2.437 172.086 174.700 -0.296 0.000 1.024 59 T CA -1.194 60.789 62.100 -0.196 0.000 1.018 59 T CB 0.166 68.912 68.868 -0.202 0.000 1.002 59 T HN 0.469 nan 8.240 nan 0.000 0.532 60 P HA 0.245 nan 4.420 nan 0.000 0.271 60 P C -0.832 176.272 177.300 -0.326 0.000 1.216 60 P CA -0.401 62.606 63.100 -0.155 0.000 0.771 60 P CB 0.173 31.904 31.700 0.052 0.000 0.864 61 F N 2.013 121.733 119.950 -0.383 0.000 2.382 61 F HA 0.422 4.957 4.527 0.012 0.000 0.331 61 F C 1.606 177.153 175.800 -0.421 0.000 1.121 61 F CA -0.020 57.705 58.000 -0.459 0.000 1.183 61 F CB 0.923 39.534 39.000 -0.648 0.000 1.207 61 F HN 0.206 nan 8.300 nan 0.000 0.555 62 R N 2.472 122.786 120.500 -0.309 0.000 2.502 62 R HA 0.367 4.715 4.340 0.013 0.000 0.300 62 R C -1.655 174.316 176.300 -0.548 0.000 0.984 62 R CA -0.555 55.278 56.100 -0.445 0.000 0.882 62 R CB 0.776 30.921 30.300 -0.259 0.000 1.180 62 R HN 0.736 nan 8.270 nan 0.000 0.444 63 H N 2.821 121.790 119.070 -0.168 0.000 2.679 63 H HA 0.391 4.955 4.556 0.013 0.000 0.367 63 H C -0.680 174.563 175.328 -0.142 0.000 1.162 63 H CA -0.896 55.096 56.048 -0.094 0.000 1.181 63 H CB 2.240 31.985 29.762 -0.027 0.000 1.693 63 H HN 0.386 nan 8.280 nan 0.000 0.538 64 K N 2.061 122.466 120.400 0.009 0.000 2.221 64 K HA 0.529 4.857 4.320 0.013 0.000 0.258 64 K C -0.229 176.316 176.600 -0.091 0.000 0.944 64 K CA -0.484 55.770 56.287 -0.055 0.000 0.823 64 K CB 2.003 34.474 32.500 -0.048 0.000 1.113 64 K HN 0.345 nan 8.250 nan 0.000 0.431 65 I N 0.844 121.333 120.570 -0.135 0.000 2.750 65 I HA 0.650 4.827 4.170 0.013 0.000 0.308 65 I C 0.448 176.468 176.117 -0.162 0.000 1.016 65 I CA -0.581 60.573 61.300 -0.244 0.000 1.098 65 I CB 2.102 39.911 38.000 -0.318 0.000 1.279 65 I HN 0.842 nan 8.210 nan 0.000 0.454 66 G N 1.832 110.509 108.800 -0.206 0.000 2.321 66 G HA2 0.499 4.467 3.960 0.013 0.000 0.296 66 G HA3 0.499 4.467 3.960 0.013 0.000 0.296 66 G C -1.182 173.692 174.900 -0.044 0.000 1.287 66 G CA -0.152 44.906 45.100 -0.071 0.000 0.846 66 G HN 0.699 nan 8.290 nan 0.000 0.508 67 T N -2.717 111.848 114.554 0.019 0.000 2.864 67 T HA 0.610 4.967 4.350 0.013 0.000 0.289 67 T C 1.178 175.899 174.700 0.034 0.000 1.082 67 T CA -0.156 61.969 62.100 0.042 0.000 1.009 67 T CB 2.397 71.309 68.868 0.072 0.000 1.234 67 T HN 0.706 nan 8.240 nan 0.000 0.526 68 R N 0.126 120.647 120.500 0.036 0.000 2.088 68 R HA -0.055 4.292 4.340 0.013 0.000 0.232 68 R C 2.420 178.739 176.300 0.031 0.000 1.136 68 R CA 2.020 58.137 56.100 0.028 0.000 0.926 68 R CB -1.116 29.201 30.300 0.028 0.000 0.837 68 R HN 0.792 nan 8.270 nan 0.000 0.429 69 A N -0.181 122.664 122.820 0.041 0.000 1.844 69 A HA -0.254 4.074 4.320 0.013 0.000 0.214 69 A C 2.280 179.906 177.584 0.070 0.000 1.217 69 A CA 2.501 54.568 52.037 0.049 0.000 0.644 69 A CB -1.732 17.298 19.000 0.050 0.000 0.850 69 A HN 0.591 nan 8.150 nan 0.000 0.456 70 T N -2.039 112.583 114.554 0.113 0.000 2.653 70 T HA 0.207 4.565 4.350 0.013 0.000 0.268 70 T C 1.313 176.079 174.700 0.111 0.000 1.035 70 T CA 2.719 64.951 62.100 0.220 0.000 1.154 70 T CB -1.007 68.012 68.868 0.253 0.000 0.862 70 T HN 2.303 nan 8.240 nan 0.000 0.441 71 G N 0.889 109.728 108.800 0.064 0.000 2.484 71 G HA2 -0.147 3.821 3.960 0.013 0.000 0.225 71 G HA3 -0.147 3.821 3.960 0.013 0.000 0.225 71 G C -1.126 173.789 174.900 0.026 0.000 1.250 71 G CA -0.077 45.029 45.100 0.011 0.000 0.926 71 G HN 0.572 nan 8.290 nan 0.000 0.581 72 D N 0.899 121.297 120.400 -0.003 0.000 2.443 72 D HA 0.413 5.060 4.640 0.013 0.000 0.239 72 D C 1.336 177.681 176.300 0.075 0.000 1.136 72 D CA 1.074 55.080 54.000 0.009 0.000 0.879 72 D CB 1.111 41.903 40.800 -0.013 0.000 1.195 72 D HN 1.024 nan 8.370 nan 0.000 0.443 73 I N -1.486 119.137 120.570 0.089 0.000 4.541 73 I HA 0.574 4.752 4.170 0.013 0.000 0.337 73 I C -0.030 176.228 176.117 0.234 0.000 1.338 73 I CA -0.327 61.078 61.300 0.174 0.000 1.244 73 I CB 0.323 38.424 38.000 0.169 0.000 1.417 73 I HN 0.293 nan 8.210 nan 0.000 0.501 74 A N 0.161 123.030 122.820 0.082 0.000 2.567 74 A HA 0.767 5.095 4.320 0.013 0.000 0.291 74 A C -0.744 176.778 177.584 -0.104 0.000 1.048 74 A CA 0.110 52.122 52.037 -0.043 0.000 0.661 74 A CB 0.479 19.323 19.000 -0.260 0.000 1.288 74 A HN 0.420 nan 8.150 nan 0.000 0.424 75 T N -0.787 113.680 114.554 -0.145 0.000 2.893 75 T HA 0.717 5.075 4.350 0.013 0.000 0.293 75 T C -1.231 173.345 174.700 -0.208 0.000 1.027 75 T CA -0.474 61.525 62.100 -0.168 0.000 0.988 75 T CB 1.307 70.079 68.868 -0.159 0.000 1.043 75 T HN 1.459 nan 8.240 nan 0.000 0.461 76 V N 4.588 124.369 119.914 -0.223 0.000 2.876 76 V HA 0.609 4.737 4.120 0.013 0.000 0.312 76 V C -0.697 175.254 176.094 -0.239 0.000 1.085 76 V CA -0.871 61.353 62.300 -0.127 0.000 0.945 76 V CB 2.142 33.991 31.823 0.043 0.000 1.017 76 V HN 0.984 nan 8.190 nan 0.000 0.428 77 H N 3.711 122.750 119.070 -0.052 0.000 2.797 77 H HA 0.729 5.292 4.556 0.012 0.000 0.372 77 H C -1.085 174.020 175.328 -0.373 0.000 1.168 77 H CA -0.462 55.405 56.048 -0.301 0.000 1.163 77 H CB 2.592 31.973 29.762 -0.634 0.000 1.778 77 H HN 0.935 nan 8.280 nan 0.000 0.551 78 H N -0.227 118.656 119.070 -0.312 0.000 3.037 78 H HA 0.334 4.897 4.556 0.013 0.000 0.336 78 H C -1.871 173.403 175.328 -0.091 0.000 1.323 78 H CA -0.828 54.975 56.048 -0.408 0.000 1.159 78 H CB 1.095 30.365 29.762 -0.821 0.000 1.882 78 H HN 0.399 nan 8.280 nan 0.000 0.535 79 L N 2.532 123.805 121.223 0.082 0.000 2.325 79 L HA 0.369 4.717 4.340 0.013 0.000 0.281 79 L C -2.287 174.615 176.870 0.054 0.000 1.004 79 L CA -1.682 53.242 54.840 0.140 0.000 0.823 79 L CB 2.766 44.937 42.059 0.187 0.000 1.236 79 L HN 0.473 nan 8.230 nan 0.000 0.415 80 P HA 0.242 nan 4.420 nan 0.000 0.239 80 P C -2.586 174.690 177.300 -0.040 0.000 1.880 80 P CA -1.604 61.467 63.100 -0.049 0.000 1.088 80 P CB 0.203 31.858 31.700 -0.074 0.000 1.721 81 P HA -0.020 nan 4.420 nan 0.000 0.263 81 P C -0.366 176.956 177.300 0.037 0.000 1.175 81 P CA 1.177 64.303 63.100 0.044 0.000 0.761 81 P CB 0.469 32.215 31.700 0.077 0.000 0.794 82 T N 3.702 118.296 114.554 0.067 0.000 2.912 82 T HA 0.476 4.834 4.350 0.013 0.000 0.299 82 T C -0.483 174.341 174.700 0.206 0.000 1.052 82 T CA -0.556 61.622 62.100 0.130 0.000 0.996 82 T CB 1.352 70.308 68.868 0.146 0.000 1.070 82 T HN 0.308 nan 8.240 nan 0.000 0.465 83 L N 4.197 125.546 121.223 0.208 0.000 2.333 83 L HA 0.689 5.036 4.340 0.013 0.000 0.280 83 L C -1.149 175.848 176.870 0.211 0.000 1.004 83 L CA -0.748 54.213 54.840 0.202 0.000 0.820 83 L CB 1.083 43.240 42.059 0.164 0.000 1.247 83 L HN 0.519 nan 8.230 nan 0.000 0.416 84 M N 3.851 123.575 119.600 0.207 0.000 2.518 84 M HA 0.522 5.009 4.480 0.013 0.000 0.300 84 M C -0.642 175.736 176.300 0.131 0.000 1.175 84 M CA -0.493 54.905 55.300 0.165 0.000 0.890 84 M CB 1.929 34.621 32.600 0.154 0.000 1.710 84 M HN 0.572 nan 8.290 nan 0.000 0.453 85 A N 2.537 125.423 122.820 0.109 0.000 2.288 85 A HA 0.740 5.068 4.320 0.013 0.000 0.320 85 A C -0.642 176.998 177.584 0.093 0.000 1.217 85 A CA -0.472 51.630 52.037 0.108 0.000 0.840 85 A CB 0.965 20.029 19.000 0.105 0.000 1.179 85 A HN 0.838 nan 8.150 nan 0.000 0.504 86 Q N 1.247 121.104 119.800 0.095 0.000 2.496 86 Q HA 0.537 4.885 4.340 0.013 0.000 0.286 86 Q C -1.352 174.700 176.000 0.087 0.000 1.103 86 Q CA -0.683 55.146 55.803 0.044 0.000 0.813 86 Q CB 2.558 31.242 28.738 -0.090 0.000 1.444 86 Q HN 0.806 nan 8.270 nan 0.000 0.443 87 W N 1.739 122.926 121.300 -0.190 0.000 2.687 87 W HA 0.384 5.052 4.660 0.013 0.000 0.328 87 W C -2.074 174.222 176.519 -0.371 0.000 1.012 87 W CA -0.559 56.651 57.345 -0.225 0.000 1.262 87 W CB 0.923 30.219 29.460 -0.274 0.000 1.331 87 W HN 0.692 nan 8.180 nan 0.000 0.433 88 Y N 5.540 125.448 120.300 -0.653 0.000 2.327 88 Y HA 0.278 4.835 4.550 0.013 0.000 0.336 88 Y C 0.394 176.031 175.900 -0.439 0.000 1.035 88 Y CA -0.175 57.728 58.100 -0.328 0.000 1.165 88 Y CB 0.506 38.801 38.460 -0.275 0.000 1.181 88 Y HN 0.100 nan 8.280 nan 0.000 0.494 89 F N 1.316 121.326 119.950 0.101 0.000 2.390 89 F HA 0.492 5.027 4.527 0.013 0.000 0.307 89 F C 1.352 177.200 175.800 0.080 0.000 1.227 89 F CA 0.568 58.660 58.000 0.152 0.000 1.179 89 F CB -0.057 39.027 39.000 0.140 0.000 1.280 89 F HN 0.722 nan 8.300 nan 0.000 0.548 90 G N 1.180 110.154 108.800 0.289 0.000 2.539 90 G HA2 -0.099 3.869 3.960 0.013 0.000 0.256 90 G HA3 -0.099 3.869 3.960 0.013 0.000 0.256 90 G C -1.191 173.762 174.900 0.089 0.000 1.233 90 G CA 0.097 45.301 45.100 0.173 0.000 0.936 90 G HN 1.066 nan 8.290 nan 0.000 0.571 91 D N -2.388 118.040 120.400 0.047 0.000 2.781 91 D HA 0.749 5.397 4.640 0.013 0.000 0.295 91 D C 1.251 177.527 176.300 -0.041 0.000 1.143 91 D CA 0.554 54.550 54.000 -0.006 0.000 1.076 91 D CB 0.671 41.477 40.800 0.010 0.000 1.444 91 D HN 1.336 nan 8.370 nan 0.000 0.567 92 A N -0.446 122.336 122.820 -0.063 0.000 2.070 92 A HA -0.042 4.286 4.320 0.013 0.000 0.220 92 A C 1.841 179.384 177.584 -0.068 0.000 1.159 92 A CA 2.071 54.057 52.037 -0.085 0.000 0.656 92 A CB -1.030 17.922 19.000 -0.079 0.000 0.800 92 A HN 0.603 nan 8.150 nan 0.000 0.453 93 S N -1.200 114.478 115.700 -0.037 0.000 2.535 93 S HA 0.177 4.655 4.470 0.013 0.000 0.214 93 S C 0.622 175.218 174.600 -0.007 0.000 0.980 93 S CA 0.258 58.441 58.200 -0.028 0.000 0.907 93 S CB -0.252 62.939 63.200 -0.014 0.000 0.790 93 S HN 0.236 nan 8.310 nan 0.000 0.510 94 S N 2.242 117.949 115.700 0.013 0.000 2.537 94 S HA 0.212 4.689 4.470 0.013 0.000 0.286 94 S C 0.823 175.454 174.600 0.051 0.000 1.299 94 S CA -0.348 57.890 58.200 0.064 0.000 1.067 94 S CB 0.931 64.188 63.200 0.095 0.000 0.864 94 S HN 0.411 nan 8.310 nan 0.000 0.494 95 K N 1.211 121.672 120.400 0.101 0.000 2.400 95 K HA 0.127 4.455 4.320 0.013 0.000 0.194 95 K C -0.136 176.596 176.600 0.221 0.000 1.033 95 K CA 0.454 56.765 56.287 0.040 0.000 1.021 95 K CB 0.239 32.767 32.500 0.047 0.000 0.808 95 K HN 0.648 nan 8.250 nan 0.000 0.505 96 F N 1.628 121.660 119.950 0.137 0.000 2.500 96 F HA 0.321 4.856 4.527 0.013 0.000 0.349 96 F C -1.006 174.903 175.800 0.182 0.000 1.127 96 F CA -0.948 57.186 58.000 0.223 0.000 0.998 96 F CB 0.778 39.914 39.000 0.226 0.000 1.237 96 F HN -0.330 nan 8.300 nan 0.000 0.439 97 R N 7.484 127.956 120.500 -0.047 0.000 2.407 97 R HA 0.327 4.675 4.340 0.013 0.000 0.298 97 R C -2.786 173.540 176.300 0.043 0.000 1.166 97 R CA -1.833 54.261 56.100 -0.009 0.000 1.006 97 R CB 1.265 31.652 30.300 0.146 0.000 1.145 97 R HN 0.363 nan 8.270 nan 0.000 0.538 98 P HA 0.065 nan 4.420 nan 0.000 0.274 98 P C -1.221 176.248 177.300 0.283 0.000 1.256 98 P CA 0.005 63.044 63.100 -0.102 0.000 0.795 98 P CB 0.607 32.101 31.700 -0.343 0.000 1.038 99 Y N -2.650 117.678 120.300 0.048 0.000 2.670 99 Y HA 0.724 5.281 4.550 0.013 0.000 0.334 99 Y C -1.702 174.213 175.900 0.024 0.000 1.185 99 Y CA -1.347 56.758 58.100 0.007 0.000 1.053 99 Y CB 0.592 38.644 38.460 -0.680 0.000 1.298 99 Y HN 0.138 nan 8.280 nan 0.000 0.459 100 V N 0.745 120.796 119.914 0.228 0.000 2.925 100 V HA 0.968 5.096 4.120 0.013 0.000 0.311 100 V C -0.197 175.943 176.094 0.078 0.000 1.104 100 V CA -0.192 62.171 62.300 0.106 0.000 0.954 100 V CB 1.810 33.740 31.823 0.178 0.000 1.022 100 V HN 1.300 nan 8.190 nan 0.000 0.427 101 G N 1.191 109.992 108.800 0.002 0.000 2.690 101 G HA2 0.882 4.850 3.960 0.013 0.000 0.293 101 G HA3 0.882 4.850 3.960 0.013 0.000 0.293 101 G C -1.463 173.435 174.900 -0.004 0.000 1.399 101 G CA -0.160 44.940 45.100 -0.001 0.000 0.890 101 G HN 1.222 nan 8.290 nan 0.000 0.485 102 A N -0.710 122.131 122.820 0.035 0.000 2.486 102 A HA 1.033 5.361 4.320 0.013 0.000 0.300 102 A C 0.134 177.768 177.584 0.084 0.000 1.048 102 A CA 0.172 52.242 52.037 0.055 0.000 0.696 102 A CB 1.873 20.904 19.000 0.052 0.000 1.278 102 A HN 2.267 nan 8.150 nan 0.000 0.405 103 G N -0.006 108.859 108.800 0.107 0.000 2.500 103 G HA2 0.538 4.505 3.960 0.013 0.000 0.299 103 G HA3 0.538 4.505 3.960 0.013 0.000 0.299 103 G C -1.686 173.303 174.900 0.148 0.000 1.242 103 G CA 0.006 45.186 45.100 0.133 0.000 0.859 103 G HN 1.328 nan 8.290 nan 0.000 0.481 104 I N 1.396 122.070 120.570 0.174 0.000 2.569 104 I HA 0.546 4.724 4.170 0.013 0.000 0.296 104 I C -1.497 174.736 176.117 0.193 0.000 1.028 104 I CA -0.899 60.522 61.300 0.202 0.000 1.082 104 I CB 1.714 39.867 38.000 0.254 0.000 1.264 104 I HN 0.603 nan 8.210 nan 0.000 0.429 105 N N 6.350 125.149 118.700 0.164 0.000 2.319 105 N HA 0.321 5.068 4.740 0.013 0.000 0.305 105 N C -2.219 173.297 175.510 0.010 0.000 1.103 105 N CA -0.218 52.876 53.050 0.074 0.000 0.815 105 N CB 2.327 40.818 38.487 0.007 0.000 1.288 105 N HN 0.622 nan 8.380 nan 0.000 0.493 106 Y N 1.110 121.244 120.300 -0.277 0.000 2.373 106 Y HA 0.360 4.918 4.550 0.013 0.000 0.336 106 Y C -1.132 174.540 175.900 -0.380 0.000 0.979 106 Y CA -0.498 57.256 58.100 -0.576 0.000 1.080 106 Y CB 1.631 39.507 38.460 -0.974 0.000 1.190 106 Y HN 0.472 nan 8.280 nan 0.000 0.446 107 T N 4.898 118.794 114.554 -1.096 0.000 2.841 107 T HA 0.629 4.987 4.350 0.013 0.000 0.285 107 T C -1.243 172.860 174.700 -0.996 0.000 0.991 107 T CA -0.301 61.275 62.100 -0.875 0.000 0.966 107 T CB 0.707 69.170 68.868 -0.675 0.000 0.962 107 T HN 0.699 nan 8.240 nan 0.000 0.438 108 T N 5.364 119.508 114.554 -0.683 0.000 2.807 108 T HA 0.597 4.955 4.350 0.013 0.000 0.279 108 T C -0.841 173.760 174.700 -0.165 0.000 0.993 108 T CA -0.339 61.579 62.100 -0.303 0.000 0.970 108 T CB 0.415 69.288 68.868 0.008 0.000 0.950 108 T HN 0.476 nan 8.240 nan 0.000 0.441 109 F N 3.876 123.892 119.950 0.110 0.000 2.399 109 F HA 0.730 5.265 4.527 0.012 0.000 0.334 109 F C 0.028 175.954 175.800 0.210 0.000 1.097 109 F CA -1.049 57.007 58.000 0.093 0.000 1.076 109 F CB 0.813 39.832 39.000 0.032 0.000 1.162 109 F HN 0.592 nan 8.300 nan 0.000 0.495 110 F N -0.773 119.331 119.950 0.258 0.000 2.693 110 F HA 0.520 5.054 4.527 0.011 0.000 0.309 110 F C -0.686 175.227 175.800 0.187 0.000 1.129 110 F CA -1.915 56.186 58.000 0.168 0.000 0.948 110 F CB 0.998 40.050 39.000 0.086 0.000 1.315 110 F HN 0.393 nan 8.300 nan 0.000 0.447 111 D N 1.434 122.017 120.400 0.305 0.000 2.848 111 D HA -0.187 4.461 4.640 0.013 0.000 0.245 111 D C -1.438 174.998 176.300 0.226 0.000 1.122 111 D CA 0.612 54.746 54.000 0.224 0.000 0.769 111 D CB -0.872 39.998 40.800 0.117 0.000 1.025 111 D HN 0.727 nan 8.370 nan 0.000 0.423 112 N N 0.569 119.337 118.700 0.115 0.000 2.392 112 N HA 0.726 5.474 4.740 0.013 0.000 0.283 112 N C 0.286 175.751 175.510 -0.075 0.000 1.003 112 N CA 0.073 53.121 53.050 -0.004 0.000 0.892 112 N CB 1.942 40.408 38.487 -0.036 0.000 1.193 112 N HN 0.342 nan 8.380 nan 0.000 0.487 113 G N 0.804 109.513 108.800 -0.151 0.000 2.720 113 G HA2 0.562 4.530 3.960 0.013 0.000 0.295 113 G HA3 0.562 4.530 3.960 0.013 0.000 0.295 113 G C -1.421 173.353 174.900 -0.210 0.000 1.437 113 G CA -0.596 44.415 45.100 -0.149 0.000 0.886 113 G HN 0.284 nan 8.290 nan 0.000 0.509 114 F N 0.938 120.896 119.950 0.013 0.000 2.371 114 F HA 0.327 4.860 4.527 0.009 0.000 0.329 114 F C 1.221 177.030 175.800 0.015 0.000 1.107 114 F CA -0.568 57.430 58.000 -0.003 0.000 1.137 114 F CB 1.421 40.412 39.000 -0.015 0.000 1.214 114 F HN 0.641 nan 8.300 nan 0.000 0.536 115 N N 0.091 118.920 118.700 0.215 0.000 2.374 115 N HA 0.067 4.815 4.740 0.013 0.000 0.284 115 N C 0.350 175.944 175.510 0.141 0.000 1.280 115 N CA -0.351 52.783 53.050 0.140 0.000 0.963 115 N CB 0.168 38.719 38.487 0.107 0.000 1.141 115 N HN 0.445 nan 8.380 nan 0.000 0.565 116 D N -1.700 118.769 120.400 0.115 0.000 2.123 116 D HA -0.183 4.465 4.640 0.013 0.000 0.196 116 D C 1.478 177.855 176.300 0.128 0.000 0.992 116 D CA 1.530 55.593 54.000 0.104 0.000 0.833 116 D CB -0.449 40.406 40.800 0.091 0.000 0.954 116 D HN 0.579 nan 8.370 nan 0.000 0.455 117 H N 0.324 119.409 119.070 0.026 0.000 2.353 117 H HA -0.030 4.533 4.556 0.011 0.000 0.300 117 H C 2.155 177.481 175.328 -0.003 0.000 1.090 117 H CA 1.836 57.890 56.048 0.011 0.000 1.327 117 H CB -0.551 29.220 29.762 0.014 0.000 1.383 117 H HN 0.169 nan 8.280 nan 0.000 0.508 118 G N 0.293 109.145 108.800 0.086 0.000 2.418 118 G HA2 -0.255 3.712 3.960 0.013 0.000 0.217 118 G HA3 -0.255 3.712 3.960 0.013 0.000 0.217 118 G C 1.596 176.403 174.900 -0.154 0.000 1.158 118 G CA 0.858 45.932 45.100 -0.044 0.000 0.771 118 G HN 0.376 nan 8.290 nan 0.000 0.545 119 K N 0.246 120.623 120.400 -0.038 0.000 2.057 119 K HA -0.045 4.283 4.320 0.013 0.000 0.207 119 K C 2.370 178.925 176.600 -0.075 0.000 1.049 119 K CA 1.249 57.506 56.287 -0.049 0.000 0.931 119 K CB -0.133 32.380 32.500 0.022 0.000 0.714 119 K HN 0.246 nan 8.250 nan 0.000 0.440 120 E N 0.517 120.673 120.200 -0.073 0.000 2.209 120 E HA -0.149 4.209 4.350 0.013 0.000 0.196 120 E C 1.515 178.034 176.600 -0.136 0.000 0.993 120 E CA 1.115 57.459 56.400 -0.093 0.000 0.819 120 E CB 0.031 29.670 29.700 -0.101 0.000 0.745 120 E HN 0.359 nan 8.360 nan 0.000 0.477 121 A N -0.876 121.835 122.820 -0.180 0.000 2.251 121 A HA 0.362 4.689 4.320 0.013 0.000 0.209 121 A C 1.551 179.045 177.584 -0.150 0.000 1.187 121 A CA 0.709 52.640 52.037 -0.176 0.000 0.823 121 A CB -0.080 18.795 19.000 -0.209 0.000 0.846 121 A HN 0.300 nan 8.150 nan 0.000 0.486 122 G N -1.222 107.492 108.800 -0.144 0.000 2.134 122 G HA2 -0.161 3.807 3.960 0.013 0.000 0.209 122 G HA3 -0.161 3.807 3.960 0.013 0.000 0.209 122 G C -0.088 174.712 174.900 -0.166 0.000 0.993 122 G CA 0.067 45.096 45.100 -0.119 0.000 0.669 122 G HN 0.391 nan 8.290 nan 0.000 0.519 123 L N 1.413 122.450 121.223 -0.310 0.000 2.307 123 L HA 0.775 5.123 4.340 0.013 0.000 0.282 123 L C 0.764 177.444 176.870 -0.316 0.000 1.051 123 L CA 0.079 54.571 54.840 -0.580 0.000 0.804 123 L CB 1.786 42.951 42.059 -1.490 0.000 1.197 123 L HN 0.568 nan 8.230 nan 0.000 0.431 124 S N -0.362 115.317 115.700 -0.035 0.000 2.661 124 S HA 0.390 4.868 4.470 0.013 0.000 0.268 124 S C -1.213 173.617 174.600 0.383 0.000 1.162 124 S CA -0.980 57.374 58.200 0.257 0.000 0.817 124 S CB 1.482 64.756 63.200 0.124 0.000 1.141 124 S HN 0.626 nan 8.310 nan 0.000 0.477 125 D N 0.477 121.045 120.400 0.280 0.000 2.803 125 D HA -0.104 4.544 4.640 0.013 0.000 0.233 125 D C -0.618 175.840 176.300 0.264 0.000 1.182 125 D CA 0.809 54.935 54.000 0.211 0.000 0.726 125 D CB -0.971 39.912 40.800 0.138 0.000 0.987 125 D HN 0.596 nan 8.370 nan 0.000 0.412 126 L N 0.747 122.099 121.223 0.216 0.000 2.325 126 L HA 0.659 5.007 4.340 0.013 0.000 0.279 126 L C 0.182 177.067 176.870 0.025 0.000 1.054 126 L CA 0.016 54.907 54.840 0.086 0.000 0.804 126 L CB 1.527 43.319 42.059 -0.445 0.000 1.200 126 L HN 0.377 nan 8.230 nan 0.000 0.436 127 S N 4.088 119.811 115.700 0.039 0.000 2.586 127 S HA 0.603 5.081 4.470 0.013 0.000 0.277 127 S C -1.698 172.915 174.600 0.021 0.000 1.131 127 S CA -0.907 57.320 58.200 0.044 0.000 0.848 127 S CB 1.492 64.742 63.200 0.084 0.000 1.091 127 S HN 0.375 nan 8.310 nan 0.000 0.453 128 L N 1.948 123.167 121.223 -0.006 0.000 2.362 128 L HA 0.666 5.013 4.340 0.013 0.000 0.271 128 L C 0.065 176.962 176.870 0.044 0.000 1.002 128 L CA -0.546 54.226 54.840 -0.113 0.000 0.818 128 L CB 1.712 43.430 42.059 -0.569 0.000 1.298 128 L HN 0.887 nan 8.230 nan 0.000 0.420 129 K N 0.983 121.417 120.400 0.056 0.000 2.118 129 K HA 0.251 4.579 4.320 0.013 0.000 0.264 129 K C -0.617 176.108 176.600 0.208 0.000 1.000 129 K CA -0.707 55.665 56.287 0.143 0.000 0.929 129 K CB 0.732 33.306 32.500 0.123 0.000 1.021 129 K HN 0.587 nan 8.250 nan 0.000 0.463 130 D N 0.812 121.346 120.400 0.224 0.000 2.364 130 D HA -0.034 4.614 4.640 0.013 0.000 0.236 130 D C -0.297 176.097 176.300 0.157 0.000 1.221 130 D CA 0.515 54.613 54.000 0.162 0.000 0.891 130 D CB 1.070 42.009 40.800 0.232 0.000 1.190 130 D HN 0.344 nan 8.370 nan 0.000 0.449 131 S N -0.376 115.308 115.700 -0.027 0.000 2.540 131 S HA 0.530 5.008 4.470 0.013 0.000 0.275 131 S C -2.039 172.544 174.600 -0.028 0.000 1.123 131 S CA -0.824 57.417 58.200 0.067 0.000 0.907 131 S CB 0.604 63.842 63.200 0.062 0.000 1.081 131 S HN 0.400 nan 8.310 nan 0.000 0.476 132 W N 1.650 123.013 121.300 0.105 0.000 2.761 132 W HA 0.795 5.463 4.660 0.013 0.000 0.340 132 W C 0.426 176.984 176.519 0.065 0.000 1.072 132 W CA -0.188 57.237 57.345 0.134 0.000 1.215 132 W CB 2.176 31.731 29.460 0.159 0.000 1.420 132 W HN 1.038 nan 8.180 nan 0.000 0.519 133 G N -0.034 108.935 108.800 0.282 0.000 2.489 133 G HA2 0.574 4.542 3.960 0.013 0.000 0.291 133 G HA3 0.574 4.542 3.960 0.013 0.000 0.291 133 G C -1.467 173.512 174.900 0.132 0.000 1.487 133 G CA -0.535 44.663 45.100 0.162 0.000 0.795 133 G HN 0.707 nan 8.290 nan 0.000 0.513 134 A N -0.688 122.194 122.820 0.103 0.000 2.448 134 A HA 0.819 5.146 4.320 0.013 0.000 0.239 134 A C 0.710 178.346 177.584 0.087 0.000 1.080 134 A CA 0.920 53.017 52.037 0.099 0.000 0.779 134 A CB 0.504 19.555 19.000 0.086 0.000 1.026 134 A HN 2.477 nan 8.150 nan 0.000 0.499 135 A N 0.154 123.038 122.820 0.107 0.000 2.547 135 A HA 0.758 5.085 4.320 0.013 0.000 0.297 135 A C -0.127 177.530 177.584 0.122 0.000 1.056 135 A CA 0.103 52.213 52.037 0.122 0.000 0.688 135 A CB 1.358 20.461 19.000 0.171 0.000 1.282 135 A HN 2.075 nan 8.150 nan 0.000 0.400 136 G N 0.129 109.004 108.800 0.124 0.000 2.533 136 G HA2 0.712 4.680 3.960 0.013 0.000 0.304 136 G HA3 0.712 4.680 3.960 0.013 0.000 0.304 136 G C -1.026 173.872 174.900 -0.003 0.000 1.263 136 G CA -0.421 44.716 45.100 0.063 0.000 0.964 136 G HN 1.255 nan 8.290 nan 0.000 0.479 137 Q N -1.504 118.219 119.800 -0.128 0.000 2.435 137 Q HA 0.667 5.015 4.340 0.013 0.000 0.282 137 Q C -1.566 174.268 176.000 -0.277 0.000 1.020 137 Q CA -1.123 54.476 55.803 -0.340 0.000 0.820 137 Q CB 2.454 30.682 28.738 -0.850 0.000 1.436 137 Q HN 1.112 nan 8.270 nan 0.000 0.395 138 V N -1.840 117.871 119.914 -0.338 0.000 2.733 138 V HA 1.008 5.136 4.120 0.013 0.000 0.306 138 V C -0.348 175.415 176.094 -0.552 0.000 1.084 138 V CA 0.313 62.399 62.300 -0.356 0.000 0.905 138 V CB 1.124 32.836 31.823 -0.184 0.000 1.010 138 V HN 1.117 nan 8.190 nan 0.000 0.424 139 G N 1.835 110.043 108.800 -0.987 0.000 2.663 139 G HA2 0.868 4.836 3.960 0.013 0.000 0.299 139 G HA3 0.868 4.836 3.960 0.013 0.000 0.299 139 G C -1.173 173.248 174.900 -0.799 0.000 1.372 139 G CA -0.197 44.320 45.100 -0.972 0.000 0.781 139 G HN 2.017 nan 8.290 nan 0.000 0.491 140 V N -2.279 117.507 119.914 -0.215 0.000 2.733 140 V HA 0.766 4.894 4.120 0.013 0.000 0.306 140 V C -1.905 174.389 176.094 0.333 0.000 1.084 140 V CA -1.069 61.270 62.300 0.065 0.000 0.905 140 V CB 2.057 33.913 31.823 0.055 0.000 1.010 140 V HN 0.528 nan 8.190 nan 0.000 0.424 141 D N 2.645 123.265 120.400 0.366 0.000 2.362 141 D HA 0.465 5.113 4.640 0.013 0.000 0.247 141 D C -1.580 174.900 176.300 0.300 0.000 1.050 141 D CA -0.032 54.157 54.000 0.314 0.000 0.839 141 D CB 2.203 43.130 40.800 0.212 0.000 1.283 141 D HN 0.788 nan 8.370 nan 0.000 0.477 142 Y N 2.908 123.319 120.300 0.186 0.000 2.388 142 Y HA 0.407 4.965 4.550 0.013 0.000 0.328 142 Y C -1.093 174.872 175.900 0.110 0.000 0.963 142 Y CA -0.884 57.337 58.100 0.202 0.000 1.240 142 Y CB 0.474 39.062 38.460 0.213 0.000 1.118 142 Y HN 0.241 nan 8.280 nan 0.000 0.484 143 L N 8.482 129.463 121.223 -0.403 0.000 2.385 143 L HA 0.215 4.563 4.340 0.013 0.000 0.285 143 L C 1.172 177.703 176.870 -0.565 0.000 1.125 143 L CA 0.296 54.900 54.840 -0.394 0.000 0.890 143 L CB 0.235 42.133 42.059 -0.267 0.000 1.251 143 L HN 0.773 nan 8.230 nan 0.000 0.445 144 I N 1.781 122.087 120.570 -0.440 0.000 2.163 144 I HA -0.141 4.036 4.170 0.013 0.000 0.240 144 I C 0.933 176.974 176.117 -0.125 0.000 1.081 144 I CA 1.338 62.470 61.300 -0.280 0.000 1.353 144 I CB 0.055 38.035 38.000 -0.034 0.000 1.054 144 I HN 0.711 nan 8.210 nan 0.000 0.407 145 N N -1.399 117.263 118.700 -0.064 0.000 3.229 145 N HA 0.291 5.039 4.740 0.013 0.000 0.315 145 N C 0.243 175.699 175.510 -0.091 0.000 1.520 145 N CA -0.795 52.231 53.050 -0.040 0.000 0.769 145 N CB 1.194 39.712 38.487 0.052 0.000 1.766 145 N HN -0.145 nan 8.380 nan 0.000 0.618 146 R N 0.180 120.621 120.500 -0.098 0.000 2.323 146 R HA 0.020 4.367 4.340 0.013 0.000 0.198 146 R C -0.284 175.937 176.300 -0.131 0.000 0.988 146 R CA 1.219 57.241 56.100 -0.129 0.000 1.041 146 R CB 0.095 30.265 30.300 -0.217 0.000 0.926 146 R HN 0.503 nan 8.270 nan 0.000 0.476 147 D N -1.720 118.549 120.400 -0.217 0.000 2.597 147 D HA 0.039 4.687 4.640 0.013 0.000 0.261 147 D C -0.306 175.510 176.300 -0.808 0.000 1.023 147 D CA 0.647 54.296 54.000 -0.585 0.000 0.927 147 D CB 0.181 40.695 40.800 -0.477 0.000 1.168 147 D HN 0.022 nan 8.370 nan 0.000 0.491 148 W N 1.368 122.526 121.300 -0.237 0.000 2.736 148 W HA 0.618 5.286 4.660 0.013 0.000 0.355 148 W C -0.341 176.095 176.519 -0.138 0.000 1.102 148 W CA -0.844 56.417 57.345 -0.139 0.000 1.164 148 W CB 1.474 30.921 29.460 -0.023 0.000 1.422 148 W HN -0.280 nan 8.180 nan 0.000 0.572 149 L N -0.266 121.094 121.223 0.230 0.000 2.671 149 L HA 0.829 5.177 4.340 0.013 0.000 0.259 149 L C -1.827 175.178 176.870 0.225 0.000 1.021 149 L CA -1.114 53.798 54.840 0.119 0.000 0.871 149 L CB 0.747 42.785 42.059 -0.034 0.000 1.472 149 L HN 0.321 nan 8.230 nan 0.000 0.410 150 V N 1.713 121.776 119.914 0.250 0.000 2.815 150 V HA 0.684 4.812 4.120 0.013 0.000 0.314 150 V C -0.452 175.819 176.094 0.295 0.000 1.064 150 V CA -0.347 62.116 62.300 0.271 0.000 0.952 150 V CB 2.131 34.114 31.823 0.267 0.000 1.020 150 V HN 1.043 nan 8.190 nan 0.000 0.439 151 N N 2.693 121.576 118.700 0.306 0.000 2.329 151 N HA 0.708 5.455 4.740 0.013 0.000 0.282 151 N C -1.347 174.392 175.510 0.382 0.000 1.198 151 N CA -0.619 52.638 53.050 0.344 0.000 0.790 151 N CB 2.088 40.788 38.487 0.355 0.000 1.579 151 N HN 0.630 nan 8.380 nan 0.000 0.475 152 M N 1.261 121.074 119.600 0.354 0.000 2.572 152 M HA 0.504 4.991 4.480 0.013 0.000 0.299 152 M C -1.319 175.109 176.300 0.212 0.000 1.205 152 M CA -0.767 54.739 55.300 0.343 0.000 0.876 152 M CB 2.128 34.919 32.600 0.318 0.000 1.728 152 M HN 0.588 nan 8.290 nan 0.000 0.458 153 S N 1.391 117.184 115.700 0.156 0.000 2.548 153 S HA 0.647 5.125 4.470 0.013 0.000 0.278 153 S C -1.976 172.691 174.600 0.111 0.000 1.150 153 S CA -0.616 57.650 58.200 0.111 0.000 0.907 153 S CB 1.613 65.038 63.200 0.374 0.000 1.108 153 S HN 0.452 nan 8.310 nan 0.000 0.459 154 V N 4.693 124.588 119.914 -0.032 0.000 2.444 154 V HA 0.634 4.762 4.120 0.013 0.000 0.294 154 V C -1.261 174.860 176.094 0.045 0.000 1.022 154 V CA -0.416 61.851 62.300 -0.055 0.000 0.850 154 V CB 1.279 33.042 31.823 -0.099 0.000 0.992 154 V HN 0.854 nan 8.190 nan 0.000 0.426 155 W N 3.873 125.112 121.300 -0.101 0.000 2.666 155 W HA 0.667 5.336 4.660 0.014 0.000 0.334 155 W C -0.771 175.740 176.519 -0.013 0.000 1.051 155 W CA -0.994 56.340 57.345 -0.019 0.000 1.224 155 W CB 1.178 30.610 29.460 -0.047 0.000 1.405 155 W HN 0.509 nan 8.180 nan 0.000 0.513 156 Y N 3.036 123.360 120.300 0.041 0.000 2.409 156 Y HA 0.745 5.303 4.550 0.014 0.000 0.343 156 Y C -0.604 175.197 175.900 -0.165 0.000 0.973 156 Y CA -1.539 56.370 58.100 -0.318 0.000 1.064 156 Y CB 1.383 39.490 38.460 -0.588 0.000 1.207 156 Y HN 0.371 nan 8.280 nan 0.000 0.452 157 M N 4.725 123.772 119.600 -0.922 0.000 2.324 157 M HA 0.228 4.715 4.480 0.013 0.000 0.288 157 M C -1.728 174.266 176.300 -0.510 0.000 1.097 157 M CA -0.820 54.195 55.300 -0.474 0.000 0.928 157 M CB 1.948 34.375 32.600 -0.289 0.000 1.648 157 M HN 0.503 nan 8.290 nan 0.000 0.460 158 D N 4.173 124.438 120.400 -0.225 0.000 2.383 158 D HA 0.337 4.985 4.640 0.013 0.000 0.245 158 D C -0.596 175.641 176.300 -0.105 0.000 1.263 158 D CA 0.490 54.417 54.000 -0.123 0.000 0.936 158 D CB 0.245 41.044 40.800 -0.001 0.000 1.053 158 D HN 0.422 nan 8.370 nan 0.000 0.507 159 I N 2.334 122.818 120.570 -0.143 0.000 2.502 159 I HA 0.190 4.368 4.170 0.013 0.000 0.276 159 I C -0.341 175.751 176.117 -0.041 0.000 1.057 159 I CA -0.649 60.591 61.300 -0.100 0.000 1.163 159 I CB 1.004 38.898 38.000 -0.177 0.000 1.288 159 I HN -0.045 nan 8.210 nan 0.000 0.479 160 D N 3.471 123.872 120.400 0.002 0.000 2.217 160 D HA 0.588 5.235 4.640 0.013 0.000 0.243 160 D C -0.018 176.301 176.300 0.031 0.000 1.054 160 D CA 0.059 54.066 54.000 0.012 0.000 0.838 160 D CB 2.282 43.095 40.800 0.021 0.000 1.162 160 D HN 0.323 nan 8.370 nan 0.000 0.472 161 T N -0.076 114.476 114.554 -0.004 0.000 2.647 161 T HA 0.762 5.120 4.350 0.013 0.000 0.295 161 T C -1.555 173.122 174.700 -0.037 0.000 1.126 161 T CA -0.534 61.555 62.100 -0.019 0.000 1.040 161 T CB 1.326 70.126 68.868 -0.113 0.000 1.472 161 T HN 0.373 nan 8.240 nan 0.000 0.500 162 T N 0.001 114.532 114.554 -0.037 0.000 2.991 162 T HA 0.783 5.141 4.350 0.013 0.000 0.303 162 T C -0.551 174.149 174.700 0.001 0.000 1.015 162 T CA -0.652 61.447 62.100 -0.001 0.000 1.007 162 T CB 1.249 70.144 68.868 0.047 0.000 1.034 162 T HN 0.862 nan 8.240 nan 0.000 0.446 163 A N 3.711 126.549 122.820 0.029 0.000 2.331 163 A HA 0.704 5.032 4.320 0.013 0.000 0.283 163 A C -0.049 177.637 177.584 0.170 0.000 1.142 163 A CA -0.813 51.276 52.037 0.086 0.000 0.812 163 A CB 0.211 19.292 19.000 0.136 0.000 1.074 163 A HN 0.825 nan 8.150 nan 0.000 0.497 164 N N 1.275 120.062 118.700 0.145 0.000 2.314 164 N HA 0.668 5.415 4.740 0.013 0.000 0.294 164 N C -1.238 174.355 175.510 0.137 0.000 1.029 164 N CA 0.030 53.071 53.050 -0.016 0.000 0.845 164 N CB 1.868 40.341 38.487 -0.024 0.000 1.321 164 N HN 0.737 nan 8.380 nan 0.000 0.481 165 Y N -1.527 118.748 120.300 -0.042 0.000 2.814 165 Y HA 0.461 5.018 4.550 0.011 0.000 0.348 165 Y C -1.617 174.284 175.900 0.002 0.000 1.245 165 Y CA -1.221 56.932 58.100 0.089 0.000 1.086 165 Y CB 1.001 39.673 38.460 0.352 0.000 1.373 165 Y HN 0.107 nan 8.280 nan 0.000 0.451 166 K N 1.808 122.275 120.400 0.112 0.000 2.203 166 K HA 0.614 4.942 4.320 0.013 0.000 0.251 166 K C -1.567 175.085 176.600 0.086 0.000 0.944 166 K CA -0.947 55.326 56.287 -0.024 0.000 0.829 166 K CB 2.526 35.022 32.500 -0.007 0.000 1.125 166 K HN 0.747 nan 8.250 nan 0.000 0.430 167 L N 2.783 124.014 121.223 0.013 0.000 2.335 167 L HA 0.212 4.559 4.340 0.013 0.000 0.268 167 L C 0.749 177.608 176.870 -0.019 0.000 1.037 167 L CA 0.385 55.240 54.840 0.025 0.000 0.895 167 L CB 0.224 42.319 42.059 0.059 0.000 1.266 167 L HN 1.079 nan 8.230 nan 0.000 0.439 168 G N 2.859 111.640 108.800 -0.031 0.000 2.542 168 G HA2 -0.412 3.556 3.960 0.013 0.000 0.251 168 G HA3 -0.412 3.556 3.960 0.013 0.000 0.251 168 G C 0.663 175.550 174.900 -0.021 0.000 1.016 168 G CA 0.862 45.945 45.100 -0.028 0.000 0.646 168 G HN 0.805 nan 8.290 nan 0.000 0.553 169 G N -1.555 107.230 108.800 -0.025 0.000 2.478 169 G HA2 0.636 4.603 3.960 0.013 0.000 0.211 169 G HA3 0.636 4.603 3.960 0.013 0.000 0.211 169 G C 0.843 175.721 174.900 -0.037 0.000 1.726 169 G CA 1.783 46.867 45.100 -0.027 0.000 0.725 169 G HN 1.684 nan 8.290 nan 0.000 0.654 170 A N -1.292 121.489 122.820 -0.065 0.000 2.431 170 A HA 0.331 4.659 4.320 0.013 0.000 0.221 170 A C 0.537 178.011 177.584 -0.184 0.000 1.291 170 A CA 0.004 51.982 52.037 -0.099 0.000 1.135 170 A CB -0.121 18.844 19.000 -0.058 0.000 1.095 170 A HN 0.204 nan 8.150 nan 0.000 0.461 171 Q N 1.962 121.643 119.800 -0.197 0.000 2.546 171 Q HA -0.024 4.324 4.340 0.013 0.000 0.237 171 Q C 0.261 175.872 176.000 -0.648 0.000 1.333 171 Q CA 0.554 56.193 55.803 -0.274 0.000 0.877 171 Q CB -0.100 28.541 28.738 -0.161 0.000 1.629 171 Q HN 0.786 nan 8.270 nan 0.000 0.549 172 Q N 1.974 121.365 119.800 -0.682 0.000 2.268 172 Q HA 0.150 4.498 4.340 0.013 0.000 0.289 172 Q C -0.840 174.402 176.000 -1.263 0.000 0.893 172 Q CA -0.190 54.990 55.803 -1.039 0.000 1.057 172 Q CB 0.513 28.782 28.738 -0.782 0.000 1.173 172 Q HN 0.364 nan 8.270 nan 0.000 0.449 173 H N 0.848 119.736 119.070 -0.305 0.000 3.224 173 H HA 0.431 4.996 4.556 0.014 0.000 0.331 173 H C -1.428 173.864 175.328 -0.059 0.000 1.002 173 H CA -0.503 55.469 56.048 -0.125 0.000 1.473 173 H CB 1.445 31.155 29.762 -0.087 0.000 1.830 173 H HN 0.224 nan 8.280 nan 0.000 0.485 174 D N 1.096 121.553 120.400 0.095 0.000 2.756 174 D HA 0.227 4.875 4.640 0.013 0.000 0.226 174 D C -0.315 175.987 176.300 0.003 0.000 1.186 174 D CA -0.533 53.492 54.000 0.041 0.000 0.845 174 D CB 2.411 43.237 40.800 0.044 0.000 1.610 174 D HN 0.197 nan 8.370 nan 0.000 0.465 175 S N 0.529 116.200 115.700 -0.047 0.000 2.452 175 S HA 0.426 4.904 4.470 0.013 0.000 0.284 175 S C 0.036 174.582 174.600 -0.090 0.000 1.171 175 S CA -0.632 57.538 58.200 -0.051 0.000 1.064 175 S CB 0.912 64.090 63.200 -0.038 0.000 0.967 175 S HN 0.161 nan 8.310 nan 0.000 0.484 176 V N 5.119 124.995 119.914 -0.063 0.000 2.435 176 V HA 0.474 4.602 4.120 0.013 0.000 0.290 176 V C 0.090 176.174 176.094 -0.017 0.000 1.030 176 V CA -0.684 61.601 62.300 -0.026 0.000 0.881 176 V CB 1.398 33.208 31.823 -0.022 0.000 0.983 176 V HN 0.718 nan 8.190 nan 0.000 0.445 177 R N 3.865 124.377 120.500 0.019 0.000 2.371 177 R HA 0.458 4.806 4.340 0.013 0.000 0.312 177 R C -0.169 176.129 176.300 -0.002 0.000 0.980 177 R CA -0.576 55.525 56.100 0.003 0.000 0.867 177 R CB 1.465 31.772 30.300 0.011 0.000 1.163 177 R HN 0.554 nan 8.270 nan 0.000 0.492 178 L N 0.945 122.136 121.223 -0.054 0.000 2.145 178 L HA 0.038 4.386 4.340 0.013 0.000 0.201 178 L C 0.209 176.998 176.870 -0.135 0.000 1.075 178 L CA 0.816 55.592 54.840 -0.105 0.000 0.773 178 L CB -0.011 41.944 42.059 -0.172 0.000 0.936 178 L HN 0.590 nan 8.230 nan 0.000 0.451 179 D N 0.010 120.296 120.400 -0.189 0.000 2.779 179 D HA -0.149 4.499 4.640 0.013 0.000 0.223 179 D C -2.181 173.859 176.300 -0.433 0.000 1.227 179 D CA 0.469 54.277 54.000 -0.321 0.000 0.653 179 D CB -1.048 39.673 40.800 -0.132 0.000 0.973 179 D HN 0.262 nan 8.370 nan 0.000 0.402 180 P HA 0.260 nan 4.420 nan 0.000 0.279 180 P C -0.209 176.845 177.300 -0.411 0.000 1.252 180 P CA -0.570 62.357 63.100 -0.288 0.000 0.811 180 P CB 0.743 32.315 31.700 -0.214 0.000 1.035 181 W N 0.487 121.744 121.300 -0.070 0.000 2.496 181 W HA 0.466 5.133 4.660 0.013 0.000 0.327 181 W C -0.564 175.868 176.519 -0.145 0.000 1.086 181 W CA -0.339 56.959 57.345 -0.078 0.000 1.222 181 W CB 1.486 30.956 29.460 0.017 0.000 1.304 181 W HN 0.008 nan 8.180 nan 0.000 0.547 182 V N 3.607 123.509 119.914 -0.020 0.000 2.495 182 V HA 0.450 4.578 4.120 0.013 0.000 0.298 182 V C -0.884 175.112 176.094 -0.164 0.000 1.031 182 V CA -1.098 61.169 62.300 -0.053 0.000 0.871 182 V CB 0.991 32.694 31.823 -0.199 0.000 0.988 182 V HN 0.230 nan 8.190 nan 0.000 0.432 183 F N 4.621 124.609 119.950 0.063 0.000 2.426 183 F HA 0.702 5.236 4.527 0.013 0.000 0.348 183 F C 0.090 175.779 175.800 -0.186 0.000 1.124 183 F CA -0.452 57.517 58.000 -0.052 0.000 1.008 183 F CB 1.738 40.657 39.000 -0.135 0.000 1.139 183 F HN 0.355 nan 8.300 nan 0.000 0.452 184 M N 4.967 124.530 119.600 -0.062 0.000 2.395 184 M HA 0.604 5.092 4.480 0.013 0.000 0.307 184 M C -2.007 174.208 176.300 -0.142 0.000 1.091 184 M CA -0.291 54.975 55.300 -0.057 0.000 0.919 184 M CB 1.655 34.355 32.600 0.167 0.000 1.662 184 M HN 0.545 nan 8.290 nan 0.000 0.440 185 F N 2.794 122.875 119.950 0.219 0.000 2.529 185 F HA 0.697 5.232 4.527 0.013 0.000 0.320 185 F C 0.003 175.904 175.800 0.168 0.000 1.118 185 F CA -0.550 57.561 58.000 0.186 0.000 0.915 185 F CB 2.267 41.356 39.000 0.149 0.000 1.161 185 F HN 0.722 nan 8.300 nan 0.000 0.445 186 S N 1.978 117.901 115.700 0.370 0.000 2.661 186 S HA 0.923 5.401 4.470 0.013 0.000 0.268 186 S C -1.508 173.244 174.600 0.253 0.000 1.162 186 S CA -0.938 57.423 58.200 0.269 0.000 0.817 186 S CB 1.613 64.953 63.200 0.234 0.000 1.141 186 S HN 0.913 nan 8.310 nan 0.000 0.477 187 A N -0.368 122.593 122.820 0.236 0.000 2.374 187 A HA 0.975 5.303 4.320 0.013 0.000 0.317 187 A C 0.090 177.844 177.584 0.284 0.000 1.094 187 A CA -0.430 51.771 52.037 0.273 0.000 0.765 187 A CB 1.279 20.446 19.000 0.278 0.000 1.268 187 A HN 1.805 nan 8.150 nan 0.000 0.438 188 G N -0.644 108.335 108.800 0.299 0.000 2.563 188 G HA2 0.556 4.523 3.960 0.013 0.000 0.302 188 G HA3 0.556 4.523 3.960 0.013 0.000 0.302 188 G C -1.867 173.095 174.900 0.104 0.000 1.301 188 G CA -0.370 44.855 45.100 0.210 0.000 0.965 188 G HN 0.687 nan 8.290 nan 0.000 0.480 189 Y N 0.771 120.924 120.300 -0.245 0.000 2.468 189 Y HA 0.666 5.224 4.550 0.013 0.000 0.342 189 Y C 0.409 175.930 175.900 -0.632 0.000 1.021 189 Y CA -1.032 56.658 58.100 -0.684 0.000 1.079 189 Y CB 1.603 39.537 38.460 -0.877 0.000 1.226 189 Y HN 0.409 nan 8.280 nan 0.000 0.460 190 R N 4.543 124.336 120.500 -1.178 0.000 2.532 190 R HA 0.491 4.839 4.340 0.013 0.000 0.295 190 R C -1.919 173.800 176.300 -0.967 0.000 0.968 190 R CA -0.800 54.805 56.100 -0.824 0.000 0.916 190 R CB 1.499 31.420 30.300 -0.632 0.000 1.124 190 R HN 0.540 nan 8.270 nan 0.000 0.463 191 F N 1.402 121.205 119.950 -0.244 0.000 2.499 191 F HA 0.348 4.883 4.527 0.013 0.000 0.333 191 F C 0.298 176.014 175.800 -0.140 0.000 1.138 191 F CA -0.848 57.126 58.000 -0.043 0.000 0.945 191 F CB 1.246 40.370 39.000 0.208 0.000 1.181 191 F HN 0.470 nan 8.300 nan 0.000 0.435 192 H N 0.000 119.167 119.070 0.161 0.000 2.539 192 H HA 0.000 4.564 4.556 0.013 0.000 0.296 192 H CA 0.000 56.109 56.048 0.102 0.000 1.023 192 H CB 0.000 29.768 29.762 0.009 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496