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 1ri8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cAVSGYKDRN YcMGWFRRAP GKEREGVAVI DATA SEQUENCE DSSGRTAYAD SVKGRFTISR DVALDTAYLQ MNSLKPEDTA MYYcAAGWSS DATA SEQUENCE LGScGTNRNR YNYWGQGTQV TVSS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.797 176.094 -0.495 0.000 1.182 2 V CA 0.000 61.813 62.300 -0.812 0.000 1.235 2 V CB 0.000 30.775 31.823 -1.747 0.000 1.184 3 Q N 3.581 123.177 119.800 -0.340 0.000 2.397 3 Q HA 0.949 5.295 4.340 0.010 0.000 0.275 3 Q C -1.564 174.351 176.000 -0.143 0.000 1.090 3 Q CA -0.685 55.009 55.803 -0.183 0.000 0.809 3 Q CB 2.631 31.296 28.738 -0.122 0.000 1.362 3 Q HN 0.792 nan 8.270 nan 0.000 0.431 4 L N 1.061 122.237 121.223 -0.079 0.000 2.362 4 L HA 0.831 5.177 4.340 0.010 0.000 0.275 4 L C -0.859 175.997 176.870 -0.023 0.000 0.998 4 L CA -1.416 53.389 54.840 -0.058 0.000 0.820 4 L CB 2.292 44.321 42.059 -0.050 0.000 1.270 4 L HN 0.533 nan 8.230 nan 0.000 0.415 5 V N 2.326 122.227 119.914 -0.021 0.000 2.407 5 V HA 0.376 4.502 4.120 0.010 0.000 0.291 5 V C -0.346 175.760 176.094 0.019 0.000 1.018 5 V CA -0.608 61.695 62.300 0.004 0.000 0.842 5 V CB 1.873 33.697 31.823 0.002 0.000 0.996 5 V HN 0.743 nan 8.190 nan 0.000 0.426 6 E N 2.610 122.838 120.200 0.047 0.000 2.221 6 E HA 0.820 5.176 4.350 0.010 0.000 0.268 6 E C -0.576 176.075 176.600 0.086 0.000 0.933 6 E CA -0.519 55.935 56.400 0.090 0.000 0.809 6 E CB 2.300 32.073 29.700 0.122 0.000 1.190 6 E HN 0.807 nan 8.360 nan 0.000 0.406 7 S N 0.261 116.024 115.700 0.105 0.000 2.596 7 S HA 0.882 5.358 4.470 0.010 0.000 0.270 7 S C -0.015 174.620 174.600 0.058 0.000 1.155 7 S CA -0.327 57.916 58.200 0.071 0.000 0.827 7 S CB 1.786 65.023 63.200 0.062 0.000 1.130 7 S HN 1.011 nan 8.310 nan 0.000 0.467 8 G N -0.595 108.216 108.800 0.019 0.000 2.655 8 G HA2 0.514 4.480 3.960 0.010 0.000 0.680 8 G HA3 0.514 4.480 3.960 0.010 0.000 0.680 8 G C 0.425 175.295 174.900 -0.050 0.000 1.302 8 G CA 0.146 45.231 45.100 -0.025 0.000 0.872 8 G HN 2.872 nan 8.290 nan 0.000 0.540 9 G N -2.029 106.709 108.800 -0.102 0.000 2.498 9 G HA2 0.559 4.525 3.960 0.010 0.000 0.651 9 G HA3 0.559 4.525 3.960 0.010 0.000 0.651 9 G C 0.804 175.656 174.900 -0.080 0.000 1.284 9 G CA 0.945 45.975 45.100 -0.116 0.000 0.950 9 G HN 3.228 nan 8.290 nan 0.000 0.511 10 G N -1.938 106.824 108.800 -0.063 0.000 2.306 10 G HA2 0.506 4.472 3.960 0.010 0.000 0.262 10 G HA3 0.506 4.472 3.960 0.010 0.000 0.262 10 G C -0.173 174.704 174.900 -0.038 0.000 1.263 10 G CA 0.555 45.631 45.100 -0.040 0.000 1.088 10 G HN 2.088 nan 8.290 nan 0.000 0.489 11 S N -1.228 114.455 115.700 -0.028 0.000 2.565 11 S HA 0.844 5.320 4.470 0.010 0.000 0.290 11 S C -0.419 174.164 174.600 -0.029 0.000 1.150 11 S CA 0.051 58.239 58.200 -0.020 0.000 1.058 11 S CB 1.723 64.918 63.200 -0.009 0.000 1.032 11 S HN 1.828 nan 8.310 nan 0.000 0.510 12 V N 2.074 121.973 119.914 -0.025 0.000 3.167 12 V HA 0.369 4.495 4.120 0.010 0.000 0.293 12 V C -1.722 174.363 176.094 -0.015 0.000 1.379 12 V CA -0.730 61.553 62.300 -0.028 0.000 1.019 12 V CB 2.304 34.099 31.823 -0.047 0.000 1.115 12 V HN 0.941 nan 8.190 nan 0.000 0.442 13 Q N 2.523 122.315 119.800 -0.013 0.000 2.306 13 Q HA 0.693 5.039 4.340 0.010 0.000 0.241 13 Q C 0.285 176.283 176.000 -0.003 0.000 0.948 13 Q CA 0.057 55.856 55.803 -0.006 0.000 0.886 13 Q CB 1.590 30.325 28.738 -0.006 0.000 1.227 13 Q HN 1.114 nan 8.270 nan 0.000 0.457 14 A N 0.829 123.652 122.820 0.005 0.000 2.561 14 A HA 0.345 4.671 4.320 0.010 0.000 0.234 14 A C 1.179 178.766 177.584 0.005 0.000 1.055 14 A CA 0.912 52.955 52.037 0.010 0.000 0.756 14 A CB -0.610 18.398 19.000 0.013 0.000 0.986 14 A HN 1.010 nan 8.150 nan 0.000 0.505 15 G N 1.096 109.901 108.800 0.008 0.000 2.217 15 G HA2 -0.011 3.955 3.960 0.010 0.000 0.246 15 G HA3 -0.011 3.955 3.960 0.010 0.000 0.246 15 G C 0.998 175.894 174.900 -0.006 0.000 0.990 15 G CA 0.607 45.708 45.100 0.002 0.000 0.627 15 G HN 1.931 nan 8.290 nan 0.000 0.522 16 G N -0.213 108.580 108.800 -0.012 0.000 2.510 16 G HA2 0.765 4.731 3.960 0.010 0.000 0.280 16 G HA3 0.765 4.731 3.960 0.010 0.000 0.280 16 G C 0.288 175.163 174.900 -0.041 0.000 1.386 16 G CA 0.896 45.979 45.100 -0.027 0.000 1.047 16 G HN 1.724 nan 8.290 nan 0.000 0.527 17 S N -1.862 113.799 115.700 -0.065 0.000 2.627 17 S HA 0.819 5.295 4.470 0.010 0.000 0.283 17 S C -1.062 173.458 174.600 -0.133 0.000 1.127 17 S CA -0.795 57.344 58.200 -0.101 0.000 0.863 17 S CB 1.928 65.072 63.200 -0.094 0.000 1.121 17 S HN 0.573 nan 8.310 nan 0.000 0.479 18 L N 0.390 121.494 121.223 -0.198 0.000 2.518 18 L HA 0.642 4.988 4.340 0.010 0.000 0.257 18 L C -0.704 176.003 176.870 -0.272 0.000 0.980 18 L CA -0.696 54.012 54.840 -0.220 0.000 0.837 18 L CB 2.606 44.508 42.059 -0.261 0.000 1.410 18 L HN 0.830 nan 8.230 nan 0.000 0.410 19 R N 2.134 122.500 120.500 -0.222 0.000 2.561 19 R HA 0.769 5.115 4.340 0.010 0.000 0.297 19 R C -1.785 174.396 176.300 -0.199 0.000 0.969 19 R CA -0.546 55.423 56.100 -0.219 0.000 0.879 19 R CB 1.543 31.765 30.300 -0.130 0.000 1.178 19 R HN 0.554 nan 8.270 nan 0.000 0.445 20 L N 2.416 123.466 121.223 -0.288 0.000 2.330 20 L HA 0.602 4.947 4.340 0.010 0.000 0.271 20 L C -0.154 176.716 176.870 -0.000 0.000 1.013 20 L CA -0.905 53.813 54.840 -0.203 0.000 0.816 20 L CB 2.078 43.863 42.059 -0.456 0.000 1.287 20 L HN 0.769 nan 8.230 nan 0.000 0.435 21 S N -0.002 115.815 115.700 0.195 0.000 2.599 21 S HA 0.687 5.163 4.470 0.010 0.000 0.287 21 S C -1.126 173.628 174.600 0.257 0.000 1.105 21 S CA -0.787 57.535 58.200 0.202 0.000 0.899 21 S CB 2.055 65.348 63.200 0.154 0.000 1.100 21 S HN 0.732 nan 8.310 nan 0.000 0.482 22 c N 2.052 120.699 118.600 0.079 0.000 2.599 22 c HA 0.826 5.402 4.570 0.010 0.000 0.354 22 c C -0.276 173.748 174.090 -0.111 0.000 1.092 22 c CA 0.133 56.444 56.329 -0.030 0.000 1.280 22 c CB -0.023 42.336 42.510 -0.251 0.000 1.829 22 c HN 1.299 nan 8.230 nan 0.000 0.454 23 A N 5.446 128.224 122.820 -0.069 0.000 2.303 23 A HA 0.815 5.141 4.320 0.010 0.000 0.320 23 A C -0.747 176.809 177.584 -0.046 0.000 1.192 23 A CA -0.333 51.671 52.037 -0.054 0.000 0.821 23 A CB 1.060 20.043 19.000 -0.027 0.000 1.188 23 A HN 0.960 nan 8.150 nan 0.000 0.492 24 V N 2.060 121.959 119.914 -0.026 0.000 2.667 24 V HA 0.789 4.915 4.120 0.010 0.000 0.308 24 V C 0.291 176.361 176.094 -0.040 0.000 1.048 24 V CA -0.133 62.141 62.300 -0.044 0.000 0.928 24 V CB 1.794 33.606 31.823 -0.018 0.000 1.004 24 V HN 1.185 nan 8.190 nan 0.000 0.444 25 S N 1.117 116.753 115.700 -0.106 0.000 2.541 25 S HA 0.839 5.315 4.470 0.010 0.000 0.271 25 S C 0.256 174.727 174.600 -0.215 0.000 1.133 25 S CA 0.131 58.270 58.200 -0.103 0.000 0.876 25 S CB 1.959 65.111 63.200 -0.079 0.000 1.105 25 S HN 2.077 nan 8.310 nan 0.000 0.470 26 G N 0.217 108.904 108.800 -0.188 0.000 2.284 26 G HA2 -0.164 3.802 3.960 0.010 0.000 0.201 26 G HA3 -0.164 3.802 3.960 0.010 0.000 0.201 26 G C -0.308 174.397 174.900 -0.325 0.000 0.998 26 G CA -0.482 44.443 45.100 -0.293 0.000 0.651 26 G HN 0.751 nan 8.290 nan 0.000 0.489 27 Y N 0.908 121.058 120.300 -0.250 0.000 2.304 27 Y HA 0.470 5.027 4.550 0.013 0.000 0.327 27 Y C 1.703 177.564 175.900 -0.065 0.000 1.209 27 Y CA 0.804 58.785 58.100 -0.198 0.000 1.299 27 Y CB 1.127 39.409 38.460 -0.297 0.000 1.249 27 Y HN 0.198 nan 8.280 nan 0.000 0.519 28 K N 1.037 121.538 120.400 0.168 0.000 2.400 28 K HA 0.130 4.456 4.320 0.010 0.000 0.194 28 K C -0.347 176.327 176.600 0.124 0.000 1.033 28 K CA 1.678 58.030 56.287 0.109 0.000 1.021 28 K CB -0.687 31.863 32.500 0.083 0.000 0.808 28 K HN 0.849 nan 8.250 nan 0.000 0.505 29 D N -3.382 117.125 120.400 0.177 0.000 2.825 29 D HA 0.305 4.951 4.640 0.010 0.000 0.327 29 D C -0.072 176.335 176.300 0.178 0.000 1.277 29 D CA -0.792 53.289 54.000 0.135 0.000 0.950 29 D CB 0.439 41.297 40.800 0.097 0.000 1.438 29 D HN -0.048 nan 8.370 nan 0.000 0.526 30 R N -1.129 119.410 120.500 0.064 0.000 2.427 30 R HA 0.280 4.626 4.340 0.010 0.000 0.262 30 R C 0.109 176.240 176.300 -0.282 0.000 0.943 30 R CA -0.298 55.745 56.100 -0.095 0.000 1.081 30 R CB -0.325 29.896 30.300 -0.130 0.000 1.166 30 R HN 0.250 nan 8.270 nan 0.000 0.534 31 N N 1.646 120.302 118.700 -0.072 0.000 3.178 31 N HA -0.012 4.734 4.740 0.010 0.000 0.300 31 N C -1.393 174.092 175.510 -0.042 0.000 1.242 31 N CA -0.181 52.825 53.050 -0.073 0.000 1.192 31 N CB -0.065 38.432 38.487 0.017 0.000 1.463 31 N HN 0.175 nan 8.380 nan 0.000 0.539 32 Y N -1.960 118.189 120.300 -0.253 0.000 2.670 32 Y HA 0.626 5.184 4.550 0.013 0.000 0.334 32 Y C -0.844 174.917 175.900 -0.232 0.000 1.185 32 Y CA -1.597 56.310 58.100 -0.322 0.000 1.053 32 Y CB 0.314 38.290 38.460 -0.807 0.000 1.298 32 Y HN -0.062 nan 8.280 nan 0.000 0.459 33 c N 2.440 121.039 118.600 -0.001 0.000 2.365 33 c HA 0.803 5.379 4.570 0.010 0.000 0.349 33 c C -0.267 173.948 174.090 0.207 0.000 1.191 33 c CA -0.560 55.781 56.329 0.020 0.000 2.114 33 c CB 0.663 43.145 42.510 -0.046 0.000 2.367 33 c HN 0.782 nan 8.230 nan 0.000 0.530 34 M N 1.784 121.493 119.600 0.182 0.000 2.457 34 M HA 0.669 5.155 4.480 0.010 0.000 0.300 34 M C -0.018 176.315 176.300 0.054 0.000 1.141 34 M CA 0.047 55.420 55.300 0.121 0.000 0.901 34 M CB 2.436 35.039 32.600 0.005 0.000 1.687 34 M HN 0.940 nan 8.290 nan 0.000 0.449 35 G N 1.105 109.819 108.800 -0.144 0.000 2.559 35 G HA2 0.589 4.555 3.960 0.010 0.000 0.291 35 G HA3 0.589 4.555 3.960 0.010 0.000 0.291 35 G C -2.688 171.986 174.900 -0.376 0.000 1.424 35 G CA -0.510 44.453 45.100 -0.230 0.000 0.786 35 G HN 0.643 nan 8.290 nan 0.000 0.485 36 W N 0.094 121.214 121.300 -0.300 0.000 2.632 36 W HA 0.700 5.367 4.660 0.011 0.000 0.328 36 W C -1.581 174.686 176.519 -0.421 0.000 1.044 36 W CA -0.687 56.584 57.345 -0.124 0.000 1.225 36 W CB 2.278 31.775 29.460 0.061 0.000 1.396 36 W HN 0.272 nan 8.180 nan 0.000 0.499 37 F N 2.291 122.370 119.950 0.216 0.000 2.551 37 F HA 0.529 5.064 4.527 0.013 0.000 0.316 37 F C 0.332 176.274 175.800 0.237 0.000 1.089 37 F CA -1.105 57.013 58.000 0.196 0.000 0.915 37 F CB 1.842 40.983 39.000 0.234 0.000 1.186 37 F HN 0.189 nan 8.300 nan 0.000 0.456 38 R N 1.338 121.950 120.500 0.186 0.000 2.750 38 R HA 0.775 5.121 4.340 0.010 0.000 0.281 38 R C -1.307 175.034 176.300 0.069 0.000 0.972 38 R CA -1.120 54.941 56.100 -0.065 0.000 0.912 38 R CB 2.468 32.355 30.300 -0.689 0.000 1.187 38 R HN 0.743 nan 8.270 nan 0.000 0.464 39 R N 2.144 122.703 120.500 0.098 0.000 2.371 39 R HA 0.459 4.805 4.340 0.010 0.000 0.312 39 R C -1.084 175.255 176.300 0.066 0.000 0.980 39 R CA -0.355 55.812 56.100 0.112 0.000 0.867 39 R CB 1.663 32.076 30.300 0.189 0.000 1.163 39 R HN 0.851 nan 8.270 nan 0.000 0.492 40 A N 5.427 128.272 122.820 0.042 0.000 2.322 40 A HA 0.453 4.779 4.320 0.010 0.000 0.269 40 A C -2.135 175.479 177.584 0.051 0.000 1.094 40 A CA -1.574 50.490 52.037 0.046 0.000 0.807 40 A CB 0.069 19.093 19.000 0.040 0.000 1.047 40 A HN 0.609 nan 8.150 nan 0.000 0.487 41 P HA 0.050 nan 4.420 nan 0.000 0.260 41 P C 0.861 178.182 177.300 0.036 0.000 1.172 41 P CA 1.748 64.874 63.100 0.045 0.000 0.760 41 P CB 0.331 32.056 31.700 0.043 0.000 0.773 42 G N 2.426 111.245 108.800 0.032 0.000 2.168 42 G HA2 -0.256 3.710 3.960 0.010 0.000 0.263 42 G HA3 -0.256 3.710 3.960 0.010 0.000 0.263 42 G C 0.122 175.036 174.900 0.022 0.000 0.977 42 G CA 0.335 45.449 45.100 0.024 0.000 0.659 42 G HN 0.601 nan 8.290 nan 0.000 0.533 43 K N -0.014 120.403 120.400 0.028 0.000 2.313 43 K HA 0.746 5.072 4.320 0.010 0.000 0.235 43 K C 0.280 176.896 176.600 0.026 0.000 1.035 43 K CA -0.139 56.164 56.287 0.026 0.000 0.868 43 K CB 1.119 33.638 32.500 0.030 0.000 1.232 43 K HN 0.340 nan 8.250 nan 0.000 0.459 44 E N 1.103 121.318 120.200 0.026 0.000 2.283 44 E HA 0.226 4.582 4.350 0.010 0.000 0.267 44 E C -0.522 176.107 176.600 0.048 0.000 1.045 44 E CA -0.647 55.766 56.400 0.021 0.000 0.884 44 E CB 0.396 30.105 29.700 0.016 0.000 1.106 44 E HN 0.432 nan 8.360 nan 0.000 0.408 45 R N 0.638 121.167 120.500 0.048 0.000 2.570 45 R HA 0.215 4.561 4.340 0.010 0.000 0.277 45 R C 0.155 176.565 176.300 0.183 0.000 1.039 45 R CA 0.347 56.522 56.100 0.124 0.000 1.065 45 R CB 0.375 30.735 30.300 0.101 0.000 0.964 45 R HN 0.783 nan 8.270 nan 0.000 0.428 46 E N 1.821 122.143 120.200 0.204 0.000 2.210 46 E HA 0.286 4.642 4.350 0.010 0.000 0.266 46 E C -0.680 176.020 176.600 0.167 0.000 0.883 46 E CA -0.892 55.611 56.400 0.172 0.000 0.761 46 E CB 1.546 31.293 29.700 0.078 0.000 1.156 46 E HN 0.721 nan 8.360 nan 0.000 0.412 47 G N 2.252 111.123 108.800 0.117 0.000 2.364 47 G HA2 0.309 4.275 3.960 0.010 0.000 0.267 47 G HA3 0.309 4.275 3.960 0.010 0.000 0.267 47 G C 0.687 175.433 174.900 -0.256 0.000 1.233 47 G CA -0.096 44.742 45.100 -0.437 0.000 0.885 47 G HN 0.507 nan 8.290 nan 0.000 0.490 48 V N -0.280 119.481 119.914 -0.255 0.000 3.455 48 V HA 0.721 4.847 4.120 0.010 0.000 0.250 48 V C 0.864 176.990 176.094 0.054 0.000 1.230 48 V CA 0.749 63.039 62.300 -0.016 0.000 1.105 48 V CB -0.354 31.557 31.823 0.146 0.000 0.850 48 V HN 1.301 nan 8.190 nan 0.000 0.461 49 A N 0.672 123.460 122.820 -0.054 0.000 2.532 49 A HA 0.776 5.102 4.320 0.010 0.000 0.296 49 A C -0.920 176.563 177.584 -0.168 0.000 1.058 49 A CA 0.114 52.087 52.037 -0.107 0.000 0.729 49 A CB 1.730 20.830 19.000 0.167 0.000 1.285 49 A HN 1.470 nan 8.150 nan 0.000 0.396 50 V N 0.023 119.791 119.914 -0.242 0.000 3.078 50 V HA 0.952 5.078 4.120 0.010 0.000 0.311 50 V C -0.617 175.416 176.094 -0.102 0.000 1.138 50 V CA -0.836 61.395 62.300 -0.115 0.000 1.007 50 V CB 1.818 33.624 31.823 -0.028 0.000 1.045 50 V HN 1.421 nan 8.190 nan 0.000 0.432 51 I N 2.183 122.741 120.570 -0.019 0.000 2.692 51 I HA 0.620 4.796 4.170 0.010 0.000 0.293 51 I C -1.197 174.902 176.117 -0.031 0.000 1.200 51 I CA -0.242 61.041 61.300 -0.029 0.000 1.036 51 I CB 2.132 40.131 38.000 -0.002 0.000 1.258 51 I HN 1.117 nan 8.210 nan 0.000 0.421 52 D N 3.647 124.020 120.400 -0.046 0.000 2.478 52 D HA 0.226 4.872 4.640 0.010 0.000 0.263 52 D C 0.949 177.173 176.300 -0.127 0.000 1.153 52 D CA -0.035 53.916 54.000 -0.082 0.000 1.038 52 D CB 1.000 41.768 40.800 -0.053 0.000 1.120 52 D HN 0.433 nan 8.370 nan 0.000 0.564 53 S N -1.277 114.320 115.700 -0.172 0.000 2.507 53 S HA -0.095 4.381 4.470 0.010 0.000 0.235 53 S C 1.279 175.815 174.600 -0.107 0.000 0.988 53 S CA 0.485 58.571 58.200 -0.190 0.000 0.944 53 S CB -0.567 62.503 63.200 -0.216 0.000 0.762 53 S HN 0.351 nan 8.310 nan 0.000 0.526 54 S N 0.332 115.989 115.700 -0.072 0.000 2.556 54 S HA 0.476 4.952 4.470 0.010 0.000 0.216 54 S C 1.455 176.040 174.600 -0.026 0.000 0.970 54 S CA 0.246 58.422 58.200 -0.041 0.000 0.912 54 S CB 0.154 63.338 63.200 -0.028 0.000 0.790 54 S HN 1.002 nan 8.310 nan 0.000 0.504 55 G N 2.108 110.890 108.800 -0.030 0.000 2.179 55 G HA2 -0.263 3.703 3.960 0.010 0.000 0.260 55 G HA3 -0.263 3.703 3.960 0.010 0.000 0.260 55 G C 0.066 174.969 174.900 0.005 0.000 0.977 55 G CA -0.308 44.789 45.100 -0.006 0.000 0.641 55 G HN 0.448 nan 8.290 nan 0.000 0.533 56 R N 0.830 121.327 120.500 -0.005 0.000 2.539 56 R HA 0.561 4.907 4.340 0.010 0.000 0.275 56 R C 0.700 176.991 176.300 -0.015 0.000 1.077 56 R CA 0.656 56.758 56.100 0.003 0.000 1.097 56 R CB 0.720 31.020 30.300 0.001 0.000 1.018 56 R HN 0.426 nan 8.270 nan 0.000 0.483 57 T N -1.928 112.616 114.554 -0.017 0.000 2.916 57 T HA 0.808 5.163 4.350 0.010 0.000 0.292 57 T C -0.857 173.750 174.700 -0.155 0.000 1.064 57 T CA -0.985 61.042 62.100 -0.121 0.000 1.011 57 T CB 2.189 70.975 68.868 -0.137 0.000 1.152 57 T HN 0.647 nan 8.240 nan 0.000 0.510 58 A N 0.978 123.586 122.820 -0.353 0.000 2.520 58 A HA 0.774 5.099 4.320 0.010 0.000 0.298 58 A C -1.959 175.359 177.584 -0.444 0.000 1.051 58 A CA -0.933 50.972 52.037 -0.220 0.000 0.690 58 A CB 1.098 20.049 19.000 -0.082 0.000 1.281 58 A HN 0.812 nan 8.150 nan 0.000 0.402 59 Y N 0.236 120.546 120.300 0.017 0.000 2.545 59 Y HA 0.663 5.219 4.550 0.010 0.000 0.348 59 Y C 0.652 176.540 175.900 -0.020 0.000 1.002 59 Y CA -0.370 57.730 58.100 0.001 0.000 1.039 59 Y CB 2.148 40.609 38.460 0.002 0.000 1.271 59 Y HN 0.968 nan 8.280 nan 0.000 0.467 60 A N 0.988 123.885 122.820 0.128 0.000 2.407 60 A HA 0.164 4.490 4.320 0.010 0.000 0.248 60 A C 0.686 178.287 177.584 0.029 0.000 1.082 60 A CA -0.283 51.782 52.037 0.046 0.000 0.785 60 A CB 0.116 19.118 19.000 0.004 0.000 1.020 60 A HN 0.889 nan 8.150 nan 0.000 0.489 61 D N 1.307 121.713 120.400 0.010 0.000 2.149 61 D HA -0.163 4.482 4.640 0.010 0.000 0.198 61 D C 2.247 178.512 176.300 -0.058 0.000 0.990 61 D CA 2.037 56.029 54.000 -0.013 0.000 0.839 61 D CB -0.286 40.510 40.800 -0.007 0.000 0.948 61 D HN 0.697 nan 8.370 nan 0.000 0.460 62 S N 0.078 115.735 115.700 -0.071 0.000 2.469 62 S HA -0.116 4.360 4.470 0.010 0.000 0.238 62 S C 1.916 176.384 174.600 -0.220 0.000 0.998 62 S CA 1.217 59.349 58.200 -0.113 0.000 0.957 62 S CB -0.264 62.880 63.200 -0.093 0.000 0.764 62 S HN 0.280 nan 8.310 nan 0.000 0.514 63 V N -3.762 115.986 119.914 -0.278 0.000 3.502 63 V HA 0.335 4.461 4.120 0.010 0.000 0.288 63 V C 0.176 176.051 176.094 -0.365 0.000 1.461 63 V CA -0.583 61.399 62.300 -0.529 0.000 1.029 63 V CB -0.357 30.884 31.823 -0.969 0.000 0.843 63 V HN 0.191 nan 8.190 nan 0.000 0.438 64 K N 1.653 121.916 120.400 -0.228 0.000 2.511 64 K HA 0.419 4.745 4.320 0.010 0.000 0.280 64 K C 1.565 178.015 176.600 -0.251 0.000 1.008 64 K CA 0.942 57.066 56.287 -0.272 0.000 1.050 64 K CB -0.110 32.314 32.500 -0.126 0.000 0.889 64 K HN 1.509 nan 8.250 nan 0.000 0.484 65 G N 2.172 110.784 108.800 -0.313 0.000 2.336 65 G HA2 -0.360 3.606 3.960 0.010 0.000 0.233 65 G HA3 -0.360 3.606 3.960 0.010 0.000 0.233 65 G C 1.209 176.035 174.900 -0.122 0.000 1.053 65 G CA 0.556 45.545 45.100 -0.185 0.000 0.625 65 G HN 0.591 nan 8.290 nan 0.000 0.511 66 R N -0.886 119.556 120.500 -0.098 0.000 2.128 66 R HA 0.340 4.686 4.340 0.010 0.000 0.211 66 R C 0.273 176.739 176.300 0.278 0.000 1.067 66 R CA 0.538 56.672 56.100 0.056 0.000 1.010 66 R CB 0.132 30.462 30.300 0.051 0.000 0.922 66 R HN 0.287 nan 8.270 nan 0.000 0.457 67 F N 0.835 120.690 119.950 -0.158 0.000 2.421 67 F HA 0.351 4.883 4.527 0.009 0.000 0.337 67 F C 0.120 175.844 175.800 -0.126 0.000 1.105 67 F CA -1.017 56.924 58.000 -0.098 0.000 1.049 67 F CB 1.927 40.934 39.000 0.011 0.000 1.139 67 F HN -0.291 nan 8.300 nan 0.000 0.479 68 T N 5.038 119.682 114.554 0.151 0.000 2.840 68 T HA 0.481 4.837 4.350 0.010 0.000 0.287 68 T C -0.532 174.314 174.700 0.243 0.000 0.991 68 T CA -0.395 61.822 62.100 0.195 0.000 0.964 68 T CB 1.336 70.247 68.868 0.073 0.000 0.954 68 T HN 0.493 nan 8.240 nan 0.000 0.438 69 I N 3.608 124.409 120.570 0.385 0.000 2.392 69 I HA 0.659 4.835 4.170 0.010 0.000 0.295 69 I C -0.045 176.198 176.117 0.210 0.000 0.985 69 I CA -0.127 61.322 61.300 0.247 0.000 1.221 69 I CB 0.920 39.051 38.000 0.219 0.000 1.366 69 I HN 0.758 nan 8.210 nan 0.000 0.467 70 S N 7.186 123.019 115.700 0.221 0.000 2.632 70 S HA 0.714 5.190 4.470 0.010 0.000 0.289 70 S C -0.744 173.988 174.600 0.220 0.000 1.115 70 S CA -0.934 57.384 58.200 0.198 0.000 0.889 70 S CB 2.169 65.483 63.200 0.189 0.000 1.116 70 S HN 0.812 nan 8.310 nan 0.000 0.486 71 R N 0.338 120.934 120.500 0.161 0.000 2.515 71 R HA 0.336 4.682 4.340 0.010 0.000 0.278 71 R C -2.140 174.219 176.300 0.098 0.000 1.107 71 R CA -0.366 55.801 56.100 0.113 0.000 0.945 71 R CB 1.370 31.691 30.300 0.034 0.000 1.219 71 R HN 0.715 nan 8.270 nan 0.000 0.434 72 D N 4.951 125.420 120.400 0.115 0.000 2.468 72 D HA 0.084 4.730 4.640 0.010 0.000 0.218 72 D C 1.445 177.768 176.300 0.038 0.000 1.155 72 D CA -0.052 54.005 54.000 0.095 0.000 0.924 72 D CB 1.752 42.639 40.800 0.145 0.000 1.029 72 D HN 0.300 nan 8.370 nan 0.000 0.515 73 V N 2.262 122.177 119.914 0.001 0.000 2.282 73 V HA -0.298 3.828 4.120 0.010 0.000 0.249 73 V C 2.435 178.518 176.094 -0.018 0.000 1.057 73 V CA 2.284 64.556 62.300 -0.046 0.000 1.032 73 V CB -0.495 31.283 31.823 -0.075 0.000 0.645 73 V HN 0.591 nan 8.190 nan 0.000 0.447 74 A N -0.712 122.111 122.820 0.005 0.000 2.067 74 A HA -0.007 4.319 4.320 0.010 0.000 0.219 74 A C 2.019 179.624 177.584 0.036 0.000 1.158 74 A CA 1.271 53.319 52.037 0.019 0.000 0.661 74 A CB -0.398 18.614 19.000 0.019 0.000 0.801 74 A HN 0.559 nan 8.150 nan 0.000 0.452 75 L N -0.901 120.348 121.223 0.043 0.000 2.607 75 L HA 0.094 4.439 4.340 0.010 0.000 0.228 75 L C -0.332 176.571 176.870 0.055 0.000 1.123 75 L CA -0.067 54.804 54.840 0.052 0.000 0.890 75 L CB -0.258 41.841 42.059 0.066 0.000 1.103 75 L HN 0.278 nan 8.230 nan 0.000 0.468 76 D N 1.376 121.817 120.400 0.068 0.000 2.708 76 D HA -0.143 4.503 4.640 0.010 0.000 0.236 76 D C -0.010 176.324 176.300 0.057 0.000 1.146 76 D CA 0.991 55.062 54.000 0.119 0.000 0.662 76 D CB -0.979 39.914 40.800 0.156 0.000 1.059 76 D HN 0.282 nan 8.370 nan 0.000 0.428 77 T N -0.326 114.229 114.554 0.002 0.000 2.912 77 T HA 0.710 5.066 4.350 0.010 0.000 0.299 77 T C -0.283 174.312 174.700 -0.174 0.000 1.052 77 T CA -0.232 61.803 62.100 -0.108 0.000 0.996 77 T CB 2.409 71.200 68.868 -0.129 0.000 1.070 77 T HN 0.279 nan 8.240 nan 0.000 0.465 78 A N 2.082 124.742 122.820 -0.268 0.000 2.423 78 A HA 0.926 5.252 4.320 0.010 0.000 0.304 78 A C -1.977 175.475 177.584 -0.221 0.000 1.104 78 A CA -0.775 51.192 52.037 -0.117 0.000 0.757 78 A CB 1.234 20.268 19.000 0.057 0.000 1.313 78 A HN 0.795 nan 8.150 nan 0.000 0.423 79 Y N -0.582 119.912 120.300 0.323 0.000 2.512 79 Y HA 0.622 5.179 4.550 0.012 0.000 0.348 79 Y C -0.654 175.187 175.900 -0.098 0.000 0.990 79 Y CA -0.741 57.440 58.100 0.135 0.000 1.033 79 Y CB 2.321 40.803 38.460 0.036 0.000 1.259 79 Y HN 0.561 nan 8.280 nan 0.000 0.461 80 L N 3.105 124.100 121.223 -0.380 0.000 2.345 80 L HA 0.501 4.846 4.340 0.010 0.000 0.274 80 L C -0.991 175.626 176.870 -0.423 0.000 0.999 80 L CA -0.674 53.815 54.840 -0.586 0.000 0.849 80 L CB 1.337 42.575 42.059 -1.369 0.000 1.220 80 L HN 0.645 nan 8.230 nan 0.000 0.422 81 Q N 5.131 124.784 119.800 -0.244 0.000 2.390 81 Q HA 0.490 4.836 4.340 0.010 0.000 0.249 81 Q C -1.267 174.549 176.000 -0.307 0.000 0.996 81 Q CA 0.241 55.906 55.803 -0.229 0.000 0.899 81 Q CB 0.910 29.578 28.738 -0.116 0.000 1.216 81 Q HN 0.656 nan 8.270 nan 0.000 0.465 82 M N 4.083 123.408 119.600 -0.458 0.000 2.055 82 M HA 0.406 4.892 4.480 0.010 0.000 0.347 82 M C -0.739 175.425 176.300 -0.227 0.000 1.123 82 M CA -0.555 54.393 55.300 -0.586 0.000 1.035 82 M CB 0.818 32.791 32.600 -1.045 0.000 1.484 82 M HN 0.438 nan 8.290 nan 0.000 0.428 83 N N 0.767 119.440 118.700 -0.046 0.000 2.443 83 N HA 0.283 5.029 4.740 0.010 0.000 0.293 83 N C -0.032 175.509 175.510 0.052 0.000 1.159 83 N CA -0.349 52.694 53.050 -0.011 0.000 0.904 83 N CB 1.756 40.235 38.487 -0.014 0.000 1.214 83 N HN 0.654 nan 8.380 nan 0.000 0.513 84 S N 0.125 115.838 115.700 0.021 0.000 3.524 84 S HA -0.179 4.297 4.470 0.010 0.000 0.377 84 S C -0.059 174.580 174.600 0.065 0.000 0.949 84 S CA -0.062 58.156 58.200 0.030 0.000 1.264 84 S CB -1.479 61.734 63.200 0.021 0.000 0.918 84 S HN 0.410 nan 8.310 nan 0.000 0.517 85 L N 1.417 122.677 121.223 0.063 0.000 2.483 85 L HA 0.277 4.623 4.340 0.010 0.000 0.275 85 L C 0.831 177.743 176.870 0.070 0.000 1.220 85 L CA 0.561 55.460 54.840 0.097 0.000 0.833 85 L CB 0.384 42.469 42.059 0.044 0.000 1.102 85 L HN 0.347 nan 8.230 nan 0.000 0.490 86 K N 2.516 122.968 120.400 0.087 0.000 2.395 86 K HA 0.353 4.679 4.320 0.010 0.000 0.247 86 K C -1.980 174.660 176.600 0.066 0.000 0.973 86 K CA -1.674 54.647 56.287 0.057 0.000 0.828 86 K CB 1.667 34.192 32.500 0.041 0.000 1.272 86 K HN 0.108 nan 8.250 nan 0.000 0.439 87 P HA -0.225 nan 4.420 nan 0.000 0.216 87 P C 1.085 178.424 177.300 0.066 0.000 1.150 87 P CA 1.631 64.762 63.100 0.051 0.000 0.843 87 P CB 0.207 31.928 31.700 0.036 0.000 0.787 88 E N -0.102 120.133 120.200 0.058 0.000 2.463 88 E HA -0.194 4.162 4.350 0.010 0.000 0.201 88 E C 1.356 178.013 176.600 0.095 0.000 1.045 88 E CA 1.230 57.665 56.400 0.060 0.000 0.872 88 E CB -1.428 28.293 29.700 0.035 0.000 0.797 88 E HN 0.333 nan 8.360 nan 0.000 0.538 89 D N -0.064 120.420 120.400 0.141 0.000 2.349 89 D HA 0.013 4.659 4.640 0.010 0.000 0.215 89 D C 0.187 176.674 176.300 0.312 0.000 1.016 89 D CA 0.386 54.542 54.000 0.260 0.000 0.870 89 D CB 0.105 41.106 40.800 0.334 0.000 0.917 89 D HN 0.274 nan 8.370 nan 0.000 0.524 90 T N 1.450 116.123 114.554 0.198 0.000 2.867 90 T HA 0.425 4.781 4.350 0.010 0.000 0.297 90 T C 0.271 175.091 174.700 0.200 0.000 0.989 90 T CA 0.151 62.364 62.100 0.188 0.000 1.159 90 T CB 0.868 69.802 68.868 0.111 0.000 0.928 90 T HN 0.188 nan 8.240 nan 0.000 0.538 91 A N 3.606 126.583 122.820 0.260 0.000 2.441 91 A HA 0.588 4.914 4.320 0.010 0.000 0.295 91 A C -1.297 176.411 177.584 0.207 0.000 0.992 91 A CA -0.989 51.139 52.037 0.152 0.000 0.603 91 A CB 0.689 19.675 19.000 -0.023 0.000 1.385 91 A HN 0.668 nan 8.150 nan 0.000 0.470 92 M N 1.068 120.726 119.600 0.097 0.000 2.108 92 M HA 0.658 5.144 4.480 0.010 0.000 0.354 92 M C -1.781 174.511 176.300 -0.013 0.000 1.229 92 M CA -0.115 55.213 55.300 0.046 0.000 1.081 92 M CB -0.206 32.391 32.600 -0.004 0.000 1.606 92 M HN 0.467 nan 8.290 nan 0.000 0.467 93 Y N 4.938 125.199 120.300 -0.065 0.000 2.330 93 Y HA 0.477 5.032 4.550 0.008 0.000 0.336 93 Y C -1.254 174.682 175.900 0.061 0.000 1.036 93 Y CA -0.083 58.095 58.100 0.130 0.000 1.125 93 Y CB 0.914 39.470 38.460 0.160 0.000 1.194 93 Y HN 0.552 nan 8.280 nan 0.000 0.469 94 Y N 1.755 122.344 120.300 0.482 0.000 2.350 94 Y HA 0.409 4.959 4.550 -0.000 0.000 0.338 94 Y C 0.023 175.944 175.900 0.035 0.000 0.961 94 Y CA -1.049 57.254 58.100 0.338 0.000 1.100 94 Y CB 1.395 40.133 38.460 0.462 0.000 1.179 94 Y HN 0.662 nan 8.280 nan 0.000 0.454 95 c N 3.330 121.845 118.600 -0.141 0.000 2.466 95 c HA 0.922 5.498 4.570 0.010 0.000 0.379 95 c C 0.093 173.875 174.090 -0.513 0.000 1.251 95 c CA -0.080 55.792 56.329 -0.763 0.000 2.263 95 c CB -1.009 41.038 42.510 -0.772 0.000 2.511 95 c HN 0.925 nan 8.230 nan 0.000 0.573 96 A N 3.610 126.053 122.820 -0.628 0.000 2.572 96 A HA 0.898 5.224 4.320 0.010 0.000 0.295 96 A C -0.895 176.538 177.584 -0.252 0.000 1.072 96 A CA 0.011 51.595 52.037 -0.754 0.000 0.691 96 A CB 1.186 19.139 19.000 -1.745 0.000 1.291 96 A HN 1.980 nan 8.150 nan 0.000 0.404 97 A N 0.117 122.883 122.820 -0.090 0.000 2.374 97 A HA 0.993 5.319 4.320 0.010 0.000 0.317 97 A C 0.141 177.745 177.584 0.033 0.000 1.094 97 A CA -0.050 52.069 52.037 0.137 0.000 0.765 97 A CB 1.626 20.729 19.000 0.172 0.000 1.268 97 A HN 2.407 nan 8.150 nan 0.000 0.438 98 G N -0.234 108.468 108.800 -0.164 0.000 2.663 98 G HA2 0.531 4.497 3.960 0.010 0.000 0.299 98 G HA3 0.531 4.497 3.960 0.010 0.000 0.299 98 G C -1.248 173.421 174.900 -0.384 0.000 1.372 98 G CA -0.758 43.976 45.100 -0.611 0.000 0.781 98 G HN 0.641 nan 8.290 nan 0.000 0.491 99 W N 1.954 123.155 121.300 -0.166 0.000 2.253 99 W HA 0.424 5.092 4.660 0.013 0.000 0.322 99 W C 0.846 177.295 176.519 -0.118 0.000 1.342 99 W CA -0.255 57.044 57.345 -0.076 0.000 1.218 99 W CB 0.719 30.143 29.460 -0.059 0.000 1.205 99 W HN 0.585 nan 8.180 nan 0.000 0.551 100 S N 1.200 116.989 115.700 0.148 0.000 2.672 100 S HA 0.494 4.970 4.470 0.010 0.000 0.276 100 S C -0.366 174.278 174.600 0.073 0.000 1.207 100 S CA -0.829 57.407 58.200 0.059 0.000 1.002 100 S CB 2.132 65.337 63.200 0.009 0.000 0.998 100 S HN 0.327 nan 8.310 nan 0.000 0.542 101 S N 1.363 117.087 115.700 0.041 0.000 2.718 101 S HA 0.411 4.887 4.470 0.010 0.000 0.294 101 S C -0.012 174.598 174.600 0.017 0.000 1.157 101 S CA -0.818 57.399 58.200 0.028 0.000 1.121 101 S CB -1.074 62.141 63.200 0.025 0.000 1.015 101 S HN 0.852 nan 8.310 nan 0.000 0.479 102 L N 3.775 125.006 121.223 0.013 0.000 3.739 102 L HA -0.298 4.048 4.340 0.010 0.000 0.442 102 L C 1.271 178.142 176.870 0.002 0.000 1.241 102 L CA 0.636 55.480 54.840 0.007 0.000 0.819 102 L CB -1.819 40.243 42.059 0.005 0.000 1.679 102 L HN 1.114 nan 8.230 nan 0.000 0.889 103 G N -0.952 107.846 108.800 -0.003 0.000 2.184 103 G HA2 -0.328 3.638 3.960 0.010 0.000 0.264 103 G HA3 -0.328 3.638 3.960 0.010 0.000 0.264 103 G C 0.257 175.150 174.900 -0.012 0.000 0.975 103 G CA 0.598 45.688 45.100 -0.016 0.000 0.642 103 G HN 0.676 nan 8.290 nan 0.000 0.536 104 S N -1.027 114.675 115.700 0.003 0.000 2.565 104 S HA 0.722 5.198 4.470 0.010 0.000 0.290 104 S C 0.172 174.786 174.600 0.024 0.000 1.150 104 S CA 0.052 58.260 58.200 0.013 0.000 1.058 104 S CB 1.195 64.408 63.200 0.021 0.000 1.032 104 S HN 0.772 nan 8.310 nan 0.000 0.510 105 c N 2.688 121.311 118.600 0.038 0.000 2.634 105 c HA 0.959 5.535 4.570 0.010 0.000 0.313 105 c C 0.804 174.966 174.090 0.120 0.000 1.198 105 c CA -0.566 55.812 56.329 0.081 0.000 1.605 105 c CB 0.956 43.520 42.510 0.089 0.000 2.196 105 c HN 1.034 nan 8.230 nan 0.000 0.486 106 G N 0.117 109.043 108.800 0.210 0.000 3.015 106 G HA2 0.606 4.572 3.960 0.010 0.000 0.281 106 G HA3 0.606 4.572 3.960 0.010 0.000 0.281 106 G C 0.365 175.446 174.900 0.303 0.000 1.386 106 G CA 0.200 45.422 45.100 0.203 0.000 0.959 106 G HN 0.739 nan 8.290 nan 0.000 0.522 107 T N -1.874 112.803 114.554 0.206 0.000 3.188 107 T HA 0.108 4.464 4.350 0.010 0.000 0.250 107 T C 0.625 175.552 174.700 0.379 0.000 1.077 107 T CA -0.336 61.873 62.100 0.181 0.000 0.967 107 T CB -0.198 68.695 68.868 0.040 0.000 1.006 107 T HN 0.319 nan 8.240 nan 0.000 0.552 108 N N 2.694 121.642 118.700 0.414 0.000 2.401 108 N HA 0.104 4.850 4.740 0.010 0.000 0.255 108 N C 1.430 177.220 175.510 0.468 0.000 1.110 108 N CA -0.757 52.519 53.050 0.376 0.000 0.949 108 N CB 0.885 39.532 38.487 0.266 0.000 1.110 108 N HN 0.529 nan 8.380 nan 0.000 0.490 109 R N 3.245 123.956 120.500 0.351 0.000 2.170 109 R HA -0.105 4.241 4.340 0.010 0.000 0.242 109 R C 0.429 176.861 176.300 0.220 0.000 1.145 109 R CA 1.135 57.249 56.100 0.024 0.000 0.984 109 R CB -0.278 29.981 30.300 -0.069 0.000 0.869 109 R HN 0.406 nan 8.270 nan 0.000 0.455 110 N N 1.072 119.897 118.700 0.209 0.000 2.520 110 N HA -0.079 4.667 4.740 0.010 0.000 0.185 110 N C 0.824 176.515 175.510 0.302 0.000 1.068 110 N CA 0.829 53.996 53.050 0.195 0.000 0.911 110 N CB -0.019 38.548 38.487 0.133 0.000 0.961 110 N HN 0.401 nan 8.380 nan 0.000 0.446 111 R N -0.334 120.374 120.500 0.347 0.000 2.356 111 R HA 0.128 4.474 4.340 0.010 0.000 0.234 111 R C -0.539 175.711 176.300 -0.083 0.000 0.929 111 R CA -0.002 56.292 56.100 0.324 0.000 1.084 111 R CB 0.181 30.616 30.300 0.225 0.000 1.105 111 R HN 0.110 nan 8.270 nan 0.000 0.515 112 Y N 0.630 120.922 120.300 -0.013 0.000 2.331 112 Y HA 0.176 4.730 4.550 0.007 0.000 0.334 112 Y C 0.707 176.483 175.900 -0.206 0.000 0.960 112 Y CA -1.443 56.511 58.100 -0.243 0.000 1.130 112 Y CB 1.138 39.361 38.460 -0.395 0.000 1.164 112 Y HN 0.035 nan 8.280 nan 0.000 0.458 113 N N 1.210 119.570 118.700 -0.568 0.000 2.184 113 N HA 0.049 4.795 4.740 0.010 0.000 0.206 113 N C -1.090 174.057 175.510 -0.605 0.000 1.151 113 N CA 0.046 52.728 53.050 -0.613 0.000 0.878 113 N CB 0.284 38.096 38.487 -1.124 0.000 1.014 113 N HN 0.507 nan 8.380 nan 0.000 0.512 114 Y N 0.015 120.268 120.300 -0.079 0.000 2.326 114 Y HA 0.457 5.008 4.550 0.002 0.000 0.329 114 Y C -0.911 174.919 175.900 -0.117 0.000 0.973 114 Y CA -1.150 56.921 58.100 -0.048 0.000 1.162 114 Y CB 0.966 39.319 38.460 -0.179 0.000 1.147 114 Y HN -0.128 nan 8.280 nan 0.000 0.456 115 W N 0.948 122.267 121.300 0.031 0.000 2.850 115 W HA 0.797 5.462 4.660 0.008 0.000 0.349 115 W C 0.223 176.772 176.519 0.049 0.000 1.133 115 W CA -0.971 56.379 57.345 0.008 0.000 1.117 115 W CB 1.427 30.840 29.460 -0.079 0.000 1.442 115 W HN 0.604 nan 8.180 nan 0.000 0.575 116 G N -0.990 108.018 108.800 0.346 0.000 3.262 116 G HA2 0.475 4.441 3.960 0.010 0.000 0.229 116 G HA3 0.475 4.441 3.960 0.010 0.000 0.229 116 G C 0.261 175.356 174.900 0.325 0.000 1.280 116 G CA 0.197 45.446 45.100 0.250 0.000 0.951 116 G HN 0.505 nan 8.290 nan 0.000 0.589 117 Q N -1.728 118.204 119.800 0.220 0.000 2.311 117 Q HA 0.448 4.794 4.340 0.010 0.000 0.203 117 Q C 1.686 177.777 176.000 0.152 0.000 0.954 117 Q CA 1.631 57.553 55.803 0.198 0.000 0.885 117 Q CB -0.883 27.920 28.738 0.109 0.000 0.963 117 Q HN 2.693 nan 8.270 nan 0.000 0.471 118 G N -1.599 107.255 108.800 0.090 0.000 2.829 118 G HA2 0.081 4.047 3.960 0.010 0.000 0.628 118 G HA3 0.081 4.047 3.960 0.010 0.000 0.628 118 G C 0.021 174.857 174.900 -0.108 0.000 1.412 118 G CA 0.219 45.183 45.100 -0.226 0.000 0.864 118 G HN 1.189 nan 8.290 nan 0.000 0.544 119 T N -0.793 113.709 114.554 -0.087 0.000 2.933 119 T HA 0.565 4.921 4.350 0.010 0.000 0.305 119 T C -0.292 174.425 174.700 0.028 0.000 1.092 119 T CA 0.067 62.166 62.100 -0.001 0.000 1.008 119 T CB 1.780 70.675 68.868 0.045 0.000 1.102 119 T HN 1.069 nan 8.240 nan 0.000 0.469 120 Q N 2.617 122.431 119.800 0.023 0.000 2.288 120 Q HA 0.604 4.950 4.340 0.010 0.000 0.254 120 Q C -1.379 174.648 176.000 0.045 0.000 0.932 120 Q CA -0.190 55.648 55.803 0.058 0.000 0.902 120 Q CB 0.991 29.752 28.738 0.038 0.000 1.203 120 Q HN 0.501 nan 8.270 nan 0.000 0.415 121 V N 4.144 124.116 119.914 0.097 0.000 2.483 121 V HA 0.529 4.655 4.120 0.010 0.000 0.297 121 V C -0.837 175.300 176.094 0.072 0.000 1.027 121 V CA -0.629 61.676 62.300 0.008 0.000 0.855 121 V CB 2.157 33.879 31.823 -0.168 0.000 0.995 121 V HN 0.906 nan 8.190 nan 0.000 0.424 122 T N 4.294 118.864 114.554 0.027 0.000 2.840 122 T HA 0.525 4.881 4.350 0.010 0.000 0.287 122 T C -0.568 174.146 174.700 0.024 0.000 0.991 122 T CA -0.421 61.704 62.100 0.042 0.000 0.964 122 T CB 1.641 70.529 68.868 0.033 0.000 0.954 122 T HN 0.293 nan 8.240 nan 0.000 0.438 123 V N 2.974 122.911 119.914 0.039 0.000 2.334 123 V HA 0.698 4.824 4.120 0.010 0.000 0.281 123 V C 0.714 176.824 176.094 0.028 0.000 1.016 123 V CA -0.759 61.558 62.300 0.028 0.000 0.832 123 V CB 0.836 32.685 31.823 0.044 0.000 0.999 123 V HN 1.142 nan 8.190 nan 0.000 0.439 124 S N 3.096 118.806 115.700 0.017 0.000 2.562 124 S HA 0.775 5.251 4.470 0.010 0.000 0.275 124 S C 0.761 175.369 174.600 0.014 0.000 1.281 124 S CA 0.237 58.446 58.200 0.015 0.000 1.045 124 S CB 0.590 63.795 63.200 0.010 0.000 0.962 124 S HN 1.097 nan 8.310 nan 0.000 0.503 125 S N 0.000 115.709 115.700 0.014 0.000 2.498 125 S HA 0.000 4.476 4.470 0.010 0.000 0.327 125 S CA 0.000 58.207 58.200 0.012 0.000 1.107 125 S CB 0.000 63.207 63.200 0.012 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517