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 1etz_1_L DATA FIRST_RESID 1 DATA SEQUENCE FAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYAIWVQE KPDHLFSGLI DATA SEQUENCE GGTNNRVPGV PARFSGSLIG DKAALTVTGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FTPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS RAECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.694 175.800 -0.177 0.000 0.967 1 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 1 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 2 A N 0.780 123.433 122.820 -0.278 0.000 2.327 2 A HA 0.634 4.953 4.320 -0.001 0.000 0.255 2 A C -0.325 177.144 177.584 -0.190 0.000 1.099 2 A CA -0.065 51.778 52.037 -0.324 0.000 0.801 2 A CB 0.493 19.129 19.000 -0.607 0.000 1.062 2 A HN 0.051 nan 8.150 nan 0.000 0.496 3 V N 1.391 121.244 119.914 -0.102 0.000 2.384 3 V HA 0.349 4.468 4.120 -0.001 0.000 0.287 3 V C -0.297 175.816 176.094 0.032 0.000 1.020 3 V CA -0.508 61.767 62.300 -0.041 0.000 0.850 3 V CB 1.205 32.995 31.823 -0.055 0.000 0.987 3 V HN 0.570 nan 8.190 nan 0.000 0.436 4 V N 4.419 124.376 119.914 0.071 0.000 2.383 4 V HA 0.445 4.565 4.120 -0.001 0.000 0.275 4 V C 0.431 176.573 176.094 0.079 0.000 1.036 4 V CA -0.032 62.325 62.300 0.095 0.000 0.889 4 V CB 1.543 33.437 31.823 0.118 0.000 0.985 4 V HN 0.952 nan 8.190 nan 0.000 0.459 5 T N 5.856 120.452 114.554 0.069 0.000 2.856 5 T HA 0.636 4.985 4.350 -0.001 0.000 0.283 5 T C -0.579 174.166 174.700 0.076 0.000 1.008 5 T CA -0.596 61.545 62.100 0.068 0.000 0.997 5 T CB 1.613 70.513 68.868 0.054 0.000 0.992 5 T HN 0.731 nan 8.240 nan 0.000 0.454 6 Q N 1.132 120.983 119.800 0.085 0.000 2.456 6 Q HA 0.446 4.786 4.340 -0.001 0.000 0.283 6 Q C -0.986 175.066 176.000 0.088 0.000 1.084 6 Q CA -1.155 54.713 55.803 0.107 0.000 0.801 6 Q CB 2.050 30.864 28.738 0.126 0.000 1.434 6 Q HN 0.505 nan 8.270 nan 0.000 0.419 7 E N 0.407 120.662 120.200 0.091 0.000 2.422 7 E HA -0.044 4.306 4.350 -0.001 0.000 0.260 7 E C 0.560 177.189 176.600 0.049 0.000 1.108 7 E CA 0.539 56.975 56.400 0.060 0.000 0.943 7 E CB 0.524 30.256 29.700 0.054 0.000 0.961 7 E HN 0.681 nan 8.360 nan 0.000 0.443 8 S N 0.196 115.912 115.700 0.026 0.000 2.421 8 S HA 0.346 4.816 4.470 -0.001 0.000 0.224 8 S C 0.596 175.194 174.600 -0.004 0.000 1.035 8 S CA 0.144 58.350 58.200 0.011 0.000 0.953 8 S CB 0.378 63.580 63.200 0.003 0.000 0.810 8 S HN 0.557 nan 8.310 nan 0.000 0.497 9 A N 0.528 123.342 122.820 -0.009 0.000 2.547 9 A HA 0.747 5.067 4.320 -0.001 0.000 0.297 9 A C -1.549 176.023 177.584 -0.020 0.000 1.056 9 A CA -0.824 51.198 52.037 -0.024 0.000 0.688 9 A CB 1.054 20.019 19.000 -0.058 0.000 1.282 9 A HN 0.355 nan 8.150 nan 0.000 0.400 10 L N 1.197 122.412 121.223 -0.014 0.000 2.431 10 L HA 0.656 4.996 4.340 -0.001 0.000 0.266 10 L C -0.556 176.300 176.870 -0.024 0.000 0.978 10 L CA -0.618 54.213 54.840 -0.015 0.000 0.822 10 L CB 2.739 44.799 42.059 0.002 0.000 1.310 10 L HN 0.716 nan 8.230 nan 0.000 0.409 11 T N 0.424 114.956 114.554 -0.035 0.000 2.829 11 T HA 0.625 4.975 4.350 -0.001 0.000 0.280 11 T C -0.332 174.355 174.700 -0.021 0.000 0.999 11 T CA -0.423 61.653 62.100 -0.039 0.000 0.983 11 T CB 2.233 71.061 68.868 -0.066 0.000 0.968 11 T HN 0.646 nan 8.240 nan 0.000 0.446 12 T N 0.964 115.514 114.554 -0.007 0.000 2.787 12 T HA 0.674 5.023 4.350 -0.001 0.000 0.297 12 T C -1.235 173.474 174.700 0.016 0.000 1.221 12 T CA -0.551 61.548 62.100 -0.003 0.000 1.006 12 T CB 1.402 70.262 68.868 -0.014 0.000 1.328 12 T HN 0.543 nan 8.240 nan 0.000 0.509 13 S N 2.130 117.837 115.700 0.011 0.000 2.600 13 S HA 0.683 5.153 4.470 -0.001 0.000 0.300 13 S C -2.846 171.760 174.600 0.011 0.000 1.087 13 S CA -1.311 56.903 58.200 0.023 0.000 0.965 13 S CB 1.526 64.738 63.200 0.019 0.000 1.089 13 S HN 0.571 nan 8.310 nan 0.000 0.496 14 P HA 0.242 nan 4.420 nan 0.000 0.264 14 P C 0.954 178.249 177.300 -0.009 0.000 1.193 14 P CA 1.158 64.261 63.100 0.004 0.000 0.763 14 P CB 0.176 31.884 31.700 0.012 0.000 0.810 15 G N 1.274 110.060 108.800 -0.024 0.000 2.217 15 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.246 15 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.246 15 G C 0.257 175.134 174.900 -0.038 0.000 0.990 15 G CA -0.289 44.793 45.100 -0.030 0.000 0.627 15 G HN 0.487 nan 8.290 nan 0.000 0.522 16 E N 0.608 120.785 120.200 -0.038 0.000 2.312 16 E HA 0.588 4.937 4.350 -0.001 0.000 0.259 16 E C -0.131 176.430 176.600 -0.066 0.000 1.122 16 E CA 0.006 56.380 56.400 -0.043 0.000 0.922 16 E CB 0.817 30.498 29.700 -0.032 0.000 1.109 16 E HN 0.124 nan 8.360 nan 0.000 0.442 17 T N 0.687 115.202 114.554 -0.066 0.000 2.770 17 T HA 0.391 4.741 4.350 -0.001 0.000 0.283 17 T C -0.677 173.972 174.700 -0.084 0.000 0.988 17 T CA -0.450 61.599 62.100 -0.086 0.000 0.957 17 T CB 0.978 69.799 68.868 -0.078 0.000 0.930 17 T HN 0.135 nan 8.240 nan 0.000 0.443 18 V N 3.939 123.787 119.914 -0.110 0.000 2.604 18 V HA 0.688 4.807 4.120 -0.001 0.000 0.305 18 V C -0.556 175.459 176.094 -0.133 0.000 1.043 18 V CA -0.284 61.956 62.300 -0.101 0.000 0.888 18 V CB 2.282 34.054 31.823 -0.086 0.000 0.995 18 V HN 0.937 nan 8.190 nan 0.000 0.429 19 T N 7.745 122.235 114.554 -0.106 0.000 2.792 19 T HA 0.683 5.032 4.350 -0.001 0.000 0.280 19 T C -0.864 173.781 174.700 -0.091 0.000 0.990 19 T CA -0.222 61.807 62.100 -0.119 0.000 0.960 19 T CB 1.139 69.958 68.868 -0.081 0.000 0.939 19 T HN 0.395 nan 8.240 nan 0.000 0.439 20 L N 3.330 124.473 121.223 -0.134 0.000 2.334 20 L HA 0.720 5.059 4.340 -0.001 0.000 0.273 20 L C 0.890 177.811 176.870 0.085 0.000 1.013 20 L CA -0.552 54.270 54.840 -0.029 0.000 0.816 20 L CB 1.831 43.856 42.059 -0.057 0.000 1.278 20 L HN 0.772 nan 8.230 nan 0.000 0.431 21 T N -2.141 112.536 114.554 0.206 0.000 2.940 21 T HA 0.691 5.041 4.350 -0.001 0.000 0.288 21 T C -0.809 174.091 174.700 0.333 0.000 1.045 21 T CA -0.803 61.457 62.100 0.267 0.000 1.018 21 T CB 1.768 70.723 68.868 0.145 0.000 1.151 21 T HN 0.647 nan 8.240 nan 0.000 0.529 22 c N 2.406 121.162 118.600 0.261 0.000 2.505 22 c HA 0.783 5.353 4.570 -0.001 0.000 0.342 22 c C -0.518 173.626 174.090 0.090 0.000 1.121 22 c CA -0.653 55.750 56.329 0.124 0.000 1.306 22 c CB -0.060 42.449 42.510 -0.003 0.000 1.897 22 c HN 1.241 nan 8.230 nan 0.000 0.446 23 R N 3.697 124.240 120.500 0.073 0.000 2.740 23 R HA 0.781 5.121 4.340 -0.001 0.000 0.282 23 R C -0.903 175.441 176.300 0.074 0.000 0.969 23 R CA -0.254 55.886 56.100 0.067 0.000 0.918 23 R CB 1.748 32.085 30.300 0.062 0.000 1.175 23 R HN 0.549 nan 8.270 nan 0.000 0.464 24 S N 0.622 116.372 115.700 0.082 0.000 2.480 24 S HA 0.084 4.554 4.470 -0.001 0.000 0.286 24 S C 1.063 175.717 174.600 0.090 0.000 1.180 24 S CA -0.411 57.866 58.200 0.128 0.000 1.075 24 S CB 1.182 64.479 63.200 0.161 0.000 0.996 24 S HN 0.747 nan 8.310 nan 0.000 0.487 25 S N 2.720 118.463 115.700 0.071 0.000 2.507 25 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 25 S C 1.398 176.017 174.600 0.032 0.000 0.988 25 S CA 1.170 59.390 58.200 0.032 0.000 0.944 25 S CB -0.738 62.460 63.200 -0.004 0.000 0.762 25 S HN 0.856 nan 8.310 nan 0.000 0.526 26 T N -2.415 112.176 114.554 0.062 0.000 3.122 26 T HA 0.609 4.959 4.350 -0.001 0.000 0.250 26 T C 0.997 175.733 174.700 0.059 0.000 1.067 26 T CA 0.175 62.311 62.100 0.060 0.000 0.966 26 T CB 0.108 69.027 68.868 0.084 0.000 1.002 26 T HN 0.927 nan 8.240 nan 0.000 0.542 27 G N 0.975 109.808 108.800 0.055 0.000 2.240 27 G HA2 0.396 4.355 3.960 -0.001 0.000 0.199 27 G HA3 0.396 4.355 3.960 -0.001 0.000 0.199 27 G C -0.910 174.010 174.900 0.034 0.000 1.342 27 G CA -0.432 44.691 45.100 0.038 0.000 1.145 27 G HN 0.754 nan 8.290 nan 0.000 0.477 28 A N -0.604 122.228 122.820 0.020 0.000 2.354 28 A HA 0.663 4.983 4.320 -0.001 0.000 0.269 28 A C 0.326 177.907 177.584 -0.004 0.000 1.109 28 A CA 0.020 52.063 52.037 0.010 0.000 0.800 28 A CB 0.958 19.959 19.000 0.002 0.000 1.045 28 A HN 1.614 nan 8.150 nan 0.000 0.489 29 V N 3.151 123.062 119.914 -0.005 0.000 2.408 29 V HA 0.407 4.527 4.120 -0.001 0.000 0.267 29 V C 0.885 176.951 176.094 -0.046 0.000 1.047 29 V CA 0.336 62.617 62.300 -0.032 0.000 0.937 29 V CB 0.485 32.305 31.823 -0.004 0.000 0.999 29 V HN 1.123 nan 8.190 nan 0.000 0.472 30 T N 0.596 115.096 114.554 -0.091 0.000 2.919 30 T HA 0.289 4.639 4.350 -0.001 0.000 0.282 30 T C 1.299 175.905 174.700 -0.158 0.000 1.020 30 T CA 0.128 62.167 62.100 -0.101 0.000 0.994 30 T CB 1.399 70.205 68.868 -0.103 0.000 1.180 30 T HN 0.631 nan 8.240 nan 0.000 0.566 31 T N -0.993 113.461 114.554 -0.167 0.000 2.962 31 T HA -0.058 4.292 4.350 -0.001 0.000 0.270 31 T C 1.934 176.290 174.700 -0.574 0.000 1.088 31 T CA 1.037 62.993 62.100 -0.240 0.000 1.127 31 T CB -0.766 68.015 68.868 -0.145 0.000 0.883 31 T HN 0.494 nan 8.240 nan 0.000 0.493 32 S N 2.167 117.564 115.700 -0.504 0.000 2.507 32 S HA 0.002 4.472 4.470 -0.001 0.000 0.235 32 S C 1.590 175.778 174.600 -0.685 0.000 0.988 32 S CA 0.708 58.513 58.200 -0.657 0.000 0.944 32 S CB -0.430 62.604 63.200 -0.277 0.000 0.762 32 S HN 0.685 nan 8.310 nan 0.000 0.526 33 N N 0.074 118.475 118.700 -0.497 0.000 2.412 33 N HA 0.117 4.857 4.740 -0.001 0.000 0.184 33 N C -0.803 174.630 175.510 -0.128 0.000 1.101 33 N CA -0.118 52.739 53.050 -0.322 0.000 0.881 33 N CB -0.129 38.166 38.487 -0.319 0.000 0.969 33 N HN 0.229 nan 8.380 nan 0.000 0.459 34 Y N -0.219 120.058 120.300 -0.038 0.000 2.981 34 Y HA -0.285 4.264 4.550 -0.001 0.000 0.204 34 Y C 0.529 176.523 175.900 0.157 0.000 1.265 34 Y CA -0.355 57.761 58.100 0.027 0.000 0.941 34 Y CB -2.529 35.900 38.460 -0.051 0.000 1.254 34 Y HN 0.043 nan 8.280 nan 0.000 0.469 35 A N 0.535 123.464 122.820 0.181 0.000 2.567 35 A HA 0.356 4.675 4.320 -0.001 0.000 0.240 35 A C 0.276 177.925 177.584 0.109 0.000 1.053 35 A CA 0.093 52.200 52.037 0.116 0.000 0.755 35 A CB 0.117 19.154 19.000 0.062 0.000 0.978 35 A HN 0.400 nan 8.150 nan 0.000 0.507 36 I N 1.125 121.654 120.570 -0.068 0.000 2.707 36 I HA 0.643 4.812 4.170 -0.001 0.000 0.309 36 I C -0.628 175.335 176.117 -0.255 0.000 1.001 36 I CA -0.351 60.873 61.300 -0.126 0.000 1.129 36 I CB 1.674 39.447 38.000 -0.378 0.000 1.308 36 I HN 0.742 nan 8.210 nan 0.000 0.466 37 W N 5.107 126.418 121.300 0.019 0.000 3.042 37 W HA 0.672 5.331 4.660 -0.001 0.000 0.337 37 W C -1.076 175.523 176.519 0.133 0.000 1.086 37 W CA -0.755 56.647 57.345 0.094 0.000 1.236 37 W CB 1.895 31.402 29.460 0.079 0.000 1.381 37 W HN 0.338 nan 8.180 nan 0.000 0.472 38 V N 0.756 120.962 119.914 0.486 0.000 2.962 38 V HA 0.659 4.778 4.120 -0.001 0.000 0.313 38 V C -1.073 175.340 176.094 0.532 0.000 1.099 38 V CA -1.028 61.534 62.300 0.436 0.000 0.971 38 V CB 1.894 33.962 31.823 0.408 0.000 1.028 38 V HN 0.596 nan 8.190 nan 0.000 0.430 39 Q N 1.744 121.763 119.800 0.365 0.000 2.337 39 Q HA 0.502 4.842 4.340 -0.001 0.000 0.266 39 Q C -1.050 174.978 176.000 0.045 0.000 1.023 39 Q CA -0.494 55.385 55.803 0.126 0.000 0.829 39 Q CB 2.123 30.901 28.738 0.066 0.000 1.306 39 Q HN 0.983 nan 8.270 nan 0.000 0.449 40 E N 3.747 123.870 120.200 -0.128 0.000 2.114 40 E HA 0.251 4.601 4.350 -0.001 0.000 0.266 40 E C -1.053 175.365 176.600 -0.305 0.000 0.896 40 E CA -0.664 55.544 56.400 -0.320 0.000 0.750 40 E CB 0.878 30.467 29.700 -0.185 0.000 1.121 40 E HN 0.331 nan 8.360 nan 0.000 0.413 41 K N 4.149 124.374 120.400 -0.291 0.000 2.095 41 K HA 0.417 4.737 4.320 -0.001 0.000 0.252 41 K C -2.343 174.134 176.600 -0.205 0.000 0.977 41 K CA -2.246 53.928 56.287 -0.188 0.000 0.900 41 K CB 1.044 33.472 32.500 -0.120 0.000 1.060 41 K HN 0.489 nan 8.250 nan 0.000 0.449 42 P HA -0.046 nan 4.420 nan 0.000 0.265 42 P C -0.716 176.484 177.300 -0.168 0.000 1.187 42 P CA 0.409 63.423 63.100 -0.143 0.000 0.766 42 P CB 0.316 31.968 31.700 -0.080 0.000 0.820 43 D N 1.042 121.295 120.400 -0.245 0.000 2.846 43 D HA -0.132 4.508 4.640 -0.001 0.000 0.231 43 D C -0.049 176.147 176.300 -0.174 0.000 1.102 43 D CA 0.532 54.392 54.000 -0.232 0.000 0.744 43 D CB -2.079 38.673 40.800 -0.079 0.000 1.092 43 D HN 0.672 nan 8.370 nan 0.000 0.437 44 H N -2.858 116.161 119.070 -0.085 0.000 2.791 44 H HA -0.215 4.340 4.556 -0.002 0.000 0.302 44 H C 0.003 175.271 175.328 -0.100 0.000 1.198 44 H CA 0.609 56.615 56.048 -0.071 0.000 1.145 44 H CB -1.495 28.316 29.762 0.081 0.000 1.385 44 H HN 0.186 nan 8.280 nan 0.000 0.409 45 L N 1.157 122.257 121.223 -0.206 0.000 2.264 45 L HA 0.370 4.709 4.340 -0.001 0.000 0.287 45 L C 0.170 176.878 176.870 -0.271 0.000 1.039 45 L CA 0.161 54.928 54.840 -0.122 0.000 0.829 45 L CB 0.125 42.132 42.059 -0.087 0.000 1.211 45 L HN 0.056 nan 8.230 nan 0.000 0.427 46 F N 1.337 121.314 119.950 0.045 0.000 2.480 46 F HA 0.652 5.179 4.527 -0.001 0.000 0.329 46 F C 0.530 176.353 175.800 0.037 0.000 1.091 46 F CA -0.463 57.567 58.000 0.049 0.000 0.972 46 F CB 2.218 41.239 39.000 0.034 0.000 1.150 46 F HN 0.327 nan 8.300 nan 0.000 0.467 47 S N 1.510 117.347 115.700 0.229 0.000 2.619 47 S HA 0.660 5.130 4.470 -0.001 0.000 0.280 47 S C -0.401 174.278 174.600 0.131 0.000 1.150 47 S CA -0.652 57.627 58.200 0.131 0.000 0.978 47 S CB 1.005 64.242 63.200 0.062 0.000 1.041 47 S HN 0.953 nan 8.310 nan 0.000 0.485 48 G N 3.185 112.042 108.800 0.095 0.000 2.442 48 G HA2 0.461 4.420 3.960 -0.001 0.000 0.249 48 G HA3 0.461 4.420 3.960 -0.001 0.000 0.249 48 G C 0.144 175.071 174.900 0.044 0.000 1.263 48 G CA -0.295 44.856 45.100 0.086 0.000 0.846 48 G HN 0.581 nan 8.290 nan 0.000 0.555 49 L N 1.836 123.102 121.223 0.070 0.000 2.614 49 L HA 0.450 4.789 4.340 -0.001 0.000 0.185 49 L C 0.771 177.674 176.870 0.054 0.000 1.098 49 L CA 0.505 55.339 54.840 -0.010 0.000 0.852 49 L CB -0.316 41.702 42.059 -0.070 0.000 1.213 49 L HN 0.334 nan 8.230 nan 0.000 0.491 50 I N -0.578 120.091 120.570 0.165 0.000 2.509 50 I HA 0.605 4.775 4.170 -0.001 0.000 0.293 50 I C 0.076 176.301 176.117 0.181 0.000 1.020 50 I CA -0.269 61.143 61.300 0.186 0.000 1.088 50 I CB 1.255 39.420 38.000 0.275 0.000 1.267 50 I HN 0.161 nan 8.210 nan 0.000 0.430 51 G N 2.023 110.903 108.800 0.133 0.000 2.630 51 G HA2 0.646 4.606 3.960 -0.001 0.000 0.296 51 G HA3 0.646 4.606 3.960 -0.001 0.000 0.296 51 G C 0.171 175.154 174.900 0.140 0.000 1.285 51 G CA -0.076 45.092 45.100 0.113 0.000 0.958 51 G HN 0.998 nan 8.290 nan 0.000 0.479 52 G N -0.357 108.540 108.800 0.162 0.000 2.574 52 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.301 52 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.301 52 G C 1.218 176.242 174.900 0.207 0.000 1.166 52 G CA 2.056 47.277 45.100 0.202 0.000 0.971 52 G HN 2.187 nan 8.290 nan 0.000 0.542 53 T N -1.349 113.302 114.554 0.162 0.000 3.092 53 T HA 0.231 4.580 4.350 -0.001 0.000 0.273 53 T C 1.065 175.862 174.700 0.161 0.000 0.898 53 T CA 1.084 63.286 62.100 0.169 0.000 0.868 53 T CB -0.333 68.603 68.868 0.113 0.000 1.228 53 T HN 1.283 nan 8.240 nan 0.000 0.555 54 N N -0.145 118.626 118.700 0.119 0.000 2.082 54 N HA 0.152 4.892 4.740 -0.001 0.000 0.228 54 N C -0.418 175.136 175.510 0.074 0.000 1.341 54 N CA -0.594 52.507 53.050 0.086 0.000 0.873 54 N CB 0.336 38.858 38.487 0.059 0.000 1.137 54 N HN 0.119 nan 8.380 nan 0.000 0.505 55 N N 1.808 120.559 118.700 0.085 0.000 2.455 55 N HA 0.171 4.911 4.740 -0.001 0.000 0.280 55 N C -0.905 174.647 175.510 0.070 0.000 1.055 55 N CA -0.175 52.916 53.050 0.068 0.000 0.961 55 N CB 2.172 40.696 38.487 0.063 0.000 1.121 55 N HN 0.196 nan 8.380 nan 0.000 0.476 56 R N 1.406 121.940 120.500 0.056 0.000 2.457 56 R HA 0.263 4.603 4.340 -0.001 0.000 0.284 56 R C -0.125 176.199 176.300 0.040 0.000 1.024 56 R CA -0.647 55.483 56.100 0.051 0.000 1.025 56 R CB 0.973 31.305 30.300 0.053 0.000 1.063 56 R HN 0.366 nan 8.270 nan 0.000 0.493 57 V N 2.791 122.723 119.914 0.031 0.000 2.583 57 V HA 0.434 4.554 4.120 -0.001 0.000 0.287 57 V C -2.158 173.950 176.094 0.022 0.000 1.051 57 V CA -1.841 60.473 62.300 0.024 0.000 1.010 57 V CB 0.971 32.806 31.823 0.019 0.000 0.988 57 V HN 0.759 nan 8.190 nan 0.000 0.478 58 P HA 0.267 nan 4.420 nan 0.000 0.264 58 P C 0.848 178.161 177.300 0.022 0.000 1.193 58 P CA 1.384 64.497 63.100 0.022 0.000 0.763 58 P CB 0.907 32.618 31.700 0.018 0.000 0.810 59 G N 1.635 110.452 108.800 0.027 0.000 2.259 59 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 59 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 59 G C -0.025 174.897 174.900 0.037 0.000 1.001 59 G CA -0.167 44.951 45.100 0.029 0.000 0.627 59 G HN 0.553 nan 8.290 nan 0.000 0.501 60 V N 3.229 123.163 119.914 0.033 0.000 2.637 60 V HA 0.396 4.516 4.120 -0.001 0.000 0.296 60 V C -1.134 175.024 176.094 0.107 0.000 1.046 60 V CA -0.842 61.479 62.300 0.034 0.000 1.066 60 V CB 1.061 32.872 31.823 -0.020 0.000 0.968 60 V HN 0.203 nan 8.190 nan 0.000 0.483 61 P HA 0.015 nan 4.420 nan 0.000 0.264 61 P C 0.428 177.869 177.300 0.234 0.000 1.179 61 P CA 0.236 63.472 63.100 0.227 0.000 0.763 61 P CB 0.554 32.455 31.700 0.334 0.000 0.806 62 A N 4.170 127.062 122.820 0.120 0.000 2.216 62 A HA -0.168 4.151 4.320 -0.001 0.000 0.214 62 A C 1.795 179.405 177.584 0.043 0.000 1.160 62 A CA 0.973 53.058 52.037 0.079 0.000 0.725 62 A CB -0.769 18.255 19.000 0.040 0.000 0.784 62 A HN 0.671 nan 8.150 nan 0.000 0.472 63 R N -1.830 118.667 120.500 -0.004 0.000 2.307 63 R HA 0.119 4.458 4.340 -0.001 0.000 0.199 63 R C -0.671 175.468 176.300 -0.268 0.000 1.000 63 R CA 0.132 56.131 56.100 -0.168 0.000 1.023 63 R CB -0.368 29.766 30.300 -0.277 0.000 0.908 63 R HN 0.336 nan 8.270 nan 0.000 0.473 64 F N 2.327 122.237 119.950 -0.066 0.000 2.404 64 F HA 0.261 4.787 4.527 -0.001 0.000 0.358 64 F C 0.443 176.180 175.800 -0.105 0.000 1.120 64 F CA -0.538 57.395 58.000 -0.111 0.000 1.144 64 F CB 1.487 40.432 39.000 -0.091 0.000 1.133 64 F HN 0.038 nan 8.300 nan 0.000 0.495 65 S N 2.357 118.061 115.700 0.007 0.000 2.566 65 S HA 0.953 5.423 4.470 -0.001 0.000 0.298 65 S C -0.485 174.068 174.600 -0.080 0.000 1.083 65 S CA -0.664 57.524 58.200 -0.020 0.000 0.978 65 S CB 1.962 65.139 63.200 -0.037 0.000 1.073 65 S HN 0.827 nan 8.310 nan 0.000 0.491 66 G N 0.512 109.285 108.800 -0.045 0.000 2.563 66 G HA2 0.759 4.718 3.960 -0.001 0.000 0.302 66 G HA3 0.759 4.718 3.960 -0.001 0.000 0.302 66 G C -0.696 174.212 174.900 0.013 0.000 1.301 66 G CA -0.332 44.735 45.100 -0.055 0.000 0.965 66 G HN 1.683 nan 8.290 nan 0.000 0.480 67 S N -0.441 115.281 115.700 0.037 0.000 2.714 67 S HA 0.641 5.111 4.470 -0.001 0.000 0.280 67 S C -1.576 173.069 174.600 0.075 0.000 1.200 67 S CA -0.888 57.343 58.200 0.050 0.000 0.900 67 S CB 0.828 64.038 63.200 0.018 0.000 1.235 67 S HN 0.644 nan 8.310 nan 0.000 0.512 68 L N 1.075 122.329 121.223 0.053 0.000 2.325 68 L HA 0.629 4.969 4.340 -0.001 0.000 0.281 68 L C -1.232 175.659 176.870 0.035 0.000 1.004 68 L CA -0.601 54.270 54.840 0.052 0.000 0.823 68 L CB 1.417 43.496 42.059 0.034 0.000 1.236 68 L HN 0.586 nan 8.230 nan 0.000 0.415 69 I N 3.191 123.784 120.570 0.039 0.000 2.382 69 I HA 0.474 4.644 4.170 -0.001 0.000 0.285 69 I C 0.948 177.082 176.117 0.027 0.000 1.007 69 I CA -0.174 61.142 61.300 0.026 0.000 1.142 69 I CB 1.470 39.483 38.000 0.022 0.000 1.289 69 I HN 0.854 nan 8.210 nan 0.000 0.453 70 G N 6.079 114.890 108.800 0.019 0.000 2.591 70 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.298 70 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.298 70 G C 0.479 175.390 174.900 0.019 0.000 1.195 70 G CA 0.547 45.657 45.100 0.017 0.000 0.989 70 G HN 0.791 nan 8.290 nan 0.000 0.551 71 D N 1.473 121.887 120.400 0.023 0.000 2.340 71 D HA 0.195 4.835 4.640 -0.001 0.000 0.217 71 D C 0.719 177.038 176.300 0.032 0.000 1.081 71 D CA 0.625 54.638 54.000 0.022 0.000 0.842 71 D CB 0.169 40.981 40.800 0.021 0.000 0.934 71 D HN 0.690 nan 8.370 nan 0.000 0.511 72 K N -0.031 120.396 120.400 0.045 0.000 2.395 72 K HA 0.705 5.025 4.320 -0.001 0.000 0.247 72 K C -0.898 175.757 176.600 0.092 0.000 0.973 72 K CA -1.083 55.245 56.287 0.068 0.000 0.828 72 K CB 2.440 34.988 32.500 0.080 0.000 1.272 72 K HN -0.031 nan 8.250 nan 0.000 0.439 73 A N 0.924 123.826 122.820 0.136 0.000 2.310 73 A HA 0.734 5.053 4.320 -0.001 0.000 0.299 73 A C -0.723 177.051 177.584 0.316 0.000 1.147 73 A CA -0.400 51.763 52.037 0.210 0.000 0.818 73 A CB 0.783 19.920 19.000 0.227 0.000 1.096 73 A HN 0.733 nan 8.150 nan 0.000 0.495 74 A N 1.147 124.114 122.820 0.246 0.000 2.386 74 A HA 0.789 5.109 4.320 -0.001 0.000 0.308 74 A C -1.213 176.283 177.584 -0.147 0.000 1.128 74 A CA -0.511 51.599 52.037 0.121 0.000 0.789 74 A CB 1.352 20.367 19.000 0.026 0.000 1.325 74 A HN 1.644 nan 8.150 nan 0.000 0.437 75 L N 0.831 121.767 121.223 -0.478 0.000 2.406 75 L HA 0.604 4.943 4.340 -0.001 0.000 0.270 75 L C -0.600 175.994 176.870 -0.461 0.000 0.982 75 L CA 0.334 54.702 54.840 -0.788 0.000 0.843 75 L CB 1.923 42.964 42.059 -1.697 0.000 1.225 75 L HN 0.652 nan 8.230 nan 0.000 0.412 76 T N 3.892 118.263 114.554 -0.305 0.000 2.867 76 T HA 0.574 4.923 4.350 -0.001 0.000 0.282 76 T C -0.907 173.635 174.700 -0.263 0.000 1.000 76 T CA -0.336 61.623 62.100 -0.235 0.000 1.042 76 T CB 1.786 70.559 68.868 -0.158 0.000 0.973 76 T HN 0.473 nan 8.240 nan 0.000 0.465 77 V N 3.492 123.227 119.914 -0.299 0.000 2.380 77 V HA 0.497 4.616 4.120 -0.001 0.000 0.286 77 V C -0.323 175.592 176.094 -0.297 0.000 1.015 77 V CA -0.419 61.622 62.300 -0.431 0.000 0.834 77 V CB 1.205 32.643 31.823 -0.641 0.000 1.009 77 V HN 0.916 nan 8.190 nan 0.000 0.428 78 T N 5.392 119.792 114.554 -0.256 0.000 2.723 78 T HA 0.563 4.912 4.350 -0.001 0.000 0.297 78 T C 0.792 175.393 174.700 -0.164 0.000 0.925 78 T CA 0.683 62.681 62.100 -0.170 0.000 1.030 78 T CB 0.525 69.317 68.868 -0.126 0.000 0.905 78 T HN 2.027 nan 8.240 nan 0.000 0.502 79 G N 2.843 111.566 108.800 -0.129 0.000 2.470 79 G HA2 0.061 4.021 3.960 -0.001 0.000 0.286 79 G HA3 0.061 4.021 3.960 -0.001 0.000 0.286 79 G C 0.192 175.019 174.900 -0.122 0.000 1.115 79 G CA -0.527 44.511 45.100 -0.103 0.000 1.122 79 G HN 1.169 nan 8.290 nan 0.000 0.522 80 A N 0.773 123.521 122.820 -0.120 0.000 2.531 80 A HA 0.539 4.859 4.320 -0.001 0.000 0.236 80 A C 0.655 178.207 177.584 -0.054 0.000 1.062 80 A CA 0.513 52.484 52.037 -0.110 0.000 0.760 80 A CB 0.365 19.320 19.000 -0.076 0.000 0.995 80 A HN 0.642 nan 8.150 nan 0.000 0.501 81 Q N 0.437 120.218 119.800 -0.032 0.000 2.348 81 Q HA 0.329 4.668 4.340 -0.001 0.000 0.271 81 Q C 1.382 177.406 176.000 0.039 0.000 1.067 81 Q CA 0.227 56.032 55.803 0.004 0.000 0.839 81 Q CB 1.298 30.042 28.738 0.010 0.000 1.354 81 Q HN 0.956 nan 8.270 nan 0.000 0.447 82 T N -1.851 112.729 114.554 0.043 0.000 2.822 82 T HA -0.188 4.161 4.350 -0.001 0.000 0.270 82 T C 1.077 175.820 174.700 0.073 0.000 1.064 82 T CA 1.709 63.845 62.100 0.060 0.000 1.131 82 T CB 0.054 68.947 68.868 0.042 0.000 0.858 82 T HN 0.656 nan 8.240 nan 0.000 0.483 83 E N 1.319 121.561 120.200 0.070 0.000 2.502 83 E HA -0.055 4.295 4.350 -0.001 0.000 0.194 83 E C 0.598 177.273 176.600 0.125 0.000 1.062 83 E CA 0.442 56.889 56.400 0.080 0.000 0.867 83 E CB -0.299 29.441 29.700 0.067 0.000 0.888 83 E HN 0.486 nan 8.360 nan 0.000 0.510 84 D N 1.543 122.034 120.400 0.153 0.000 2.355 84 D HA -0.054 4.586 4.640 -0.001 0.000 0.218 84 D C 0.182 176.634 176.300 0.253 0.000 1.004 84 D CA 0.248 54.400 54.000 0.252 0.000 0.880 84 D CB -0.033 40.889 40.800 0.203 0.000 0.911 84 D HN 0.433 nan 8.370 nan 0.000 0.528 85 E N 0.829 121.128 120.200 0.166 0.000 2.292 85 E HA 0.313 4.662 4.350 -0.001 0.000 0.265 85 E C -0.520 176.126 176.600 0.076 0.000 1.093 85 E CA -0.288 56.201 56.400 0.148 0.000 0.922 85 E CB 0.261 30.061 29.700 0.167 0.000 1.001 85 E HN 0.109 nan 8.360 nan 0.000 0.444 86 A N 4.371 127.188 122.820 -0.005 0.000 2.457 86 A HA 0.456 4.776 4.320 -0.001 0.000 0.305 86 A C -1.420 175.968 177.584 -0.327 0.000 1.110 86 A CA -0.854 51.068 52.037 -0.191 0.000 0.616 86 A CB 0.693 19.503 19.000 -0.317 0.000 1.371 86 A HN 0.535 nan 8.150 nan 0.000 0.525 87 I N 0.628 120.946 120.570 -0.421 0.000 2.377 87 I HA 0.476 4.645 4.170 -0.001 0.000 0.293 87 I C -1.422 174.348 176.117 -0.578 0.000 0.987 87 I CA -0.366 60.692 61.300 -0.402 0.000 1.185 87 I CB 1.255 39.072 38.000 -0.305 0.000 1.341 87 I HN 0.552 nan 8.210 nan 0.000 0.455 88 Y N 5.444 125.659 120.300 -0.142 0.000 2.352 88 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 88 Y C -0.390 175.460 175.900 -0.082 0.000 0.992 88 Y CA -0.570 57.559 58.100 0.049 0.000 1.100 88 Y CB 1.386 39.996 38.460 0.250 0.000 1.192 88 Y HN 0.305 nan 8.280 nan 0.000 0.458 89 F N 1.812 122.029 119.950 0.444 0.000 2.541 89 F HA 0.730 5.256 4.527 -0.001 0.000 0.331 89 F C -0.076 175.738 175.800 0.024 0.000 1.057 89 F CA -0.983 57.188 58.000 0.284 0.000 0.975 89 F CB 1.619 40.846 39.000 0.378 0.000 1.246 89 F HN 0.569 nan 8.300 nan 0.000 0.484 90 c N 0.585 119.138 118.600 -0.078 0.000 2.880 90 c HA 0.973 5.542 4.570 -0.001 0.000 0.320 90 c C -0.828 172.967 174.090 -0.493 0.000 1.176 90 c CA -0.835 55.086 56.329 -0.681 0.000 1.390 90 c CB 0.577 42.250 42.510 -1.395 0.000 1.846 90 c HN 1.141 nan 8.230 nan 0.000 0.478 91 A N 2.593 125.032 122.820 -0.636 0.000 2.413 91 A HA 0.944 5.264 4.320 -0.001 0.000 0.307 91 A C -1.470 176.076 177.584 -0.064 0.000 1.087 91 A CA -0.529 51.178 52.037 -0.551 0.000 0.750 91 A CB 1.154 19.377 19.000 -1.295 0.000 1.296 91 A HN 0.966 nan 8.150 nan 0.000 0.423 92 L N 0.755 122.077 121.223 0.165 0.000 2.323 92 L HA 0.595 4.934 4.340 -0.001 0.000 0.265 92 L C -0.638 176.286 176.870 0.089 0.000 1.012 92 L CA -0.417 54.486 54.840 0.106 0.000 0.820 92 L CB 1.777 43.776 42.059 -0.100 0.000 1.334 92 L HN 0.821 nan 8.230 nan 0.000 0.427 93 W N 2.407 123.378 121.300 -0.548 0.000 2.529 93 W HA 0.371 5.030 4.660 -0.001 0.000 0.321 93 W C -1.600 174.456 176.519 -0.772 0.000 1.047 93 W CA -0.508 56.354 57.345 -0.804 0.000 1.216 93 W CB 1.506 30.348 29.460 -1.031 0.000 1.357 93 W HN 0.457 nan 8.180 nan 0.000 0.489 94 Y N 5.322 125.023 120.300 -0.999 0.000 2.638 94 Y HA 0.121 4.670 4.550 -0.001 0.000 0.367 94 Y C 1.179 176.549 175.900 -0.884 0.000 1.001 94 Y CA 0.037 57.665 58.100 -0.788 0.000 1.133 94 Y CB 0.416 38.471 38.460 -0.675 0.000 1.199 94 Y HN 0.605 nan 8.280 nan 0.000 0.642 95 S N -0.289 114.908 115.700 -0.838 0.000 1.616 95 S HA -0.367 4.103 4.470 -0.001 0.000 0.237 95 S C 0.909 175.192 174.600 -0.529 0.000 0.811 95 S CA 2.251 60.195 58.200 -0.427 0.000 1.381 95 S CB -1.101 62.004 63.200 -0.159 0.000 1.728 95 S HN 0.910 nan 8.310 nan 0.000 0.522 96 N N 1.061 119.264 118.700 -0.828 0.000 2.142 96 N HA 0.164 4.904 4.740 -0.001 0.000 0.233 96 N C -0.295 174.844 175.510 -0.618 0.000 1.335 96 N CA -0.045 52.680 53.050 -0.543 0.000 0.837 96 N CB 0.684 39.097 38.487 -0.123 0.000 1.238 96 N HN 0.801 nan 8.380 nan 0.000 0.501 97 H N -1.804 116.514 119.070 -1.253 0.000 3.064 97 H HA 0.251 4.806 4.556 -0.001 0.000 0.352 97 H C -2.071 173.040 175.328 -0.363 0.000 1.260 97 H CA -0.835 54.886 56.048 -0.546 0.000 1.160 97 H CB 0.385 30.035 29.762 -0.185 0.000 1.879 97 H HN 0.060 nan 8.280 nan 0.000 0.544 98 W N 1.521 122.930 121.300 0.182 0.000 2.496 98 W HA 0.510 5.170 4.660 0.000 0.000 0.327 98 W C -0.313 176.355 176.519 0.249 0.000 1.086 98 W CA -0.986 56.508 57.345 0.248 0.000 1.222 98 W CB 2.120 31.778 29.460 0.330 0.000 1.304 98 W HN 0.474 nan 8.180 nan 0.000 0.547 99 V N 5.258 125.469 119.914 0.494 0.000 2.524 99 V HA 0.469 4.589 4.120 -0.001 0.000 0.297 99 V C -1.073 175.185 176.094 0.274 0.000 1.035 99 V CA -1.070 61.468 62.300 0.397 0.000 0.867 99 V CB 0.128 32.132 31.823 0.302 0.000 1.004 99 V HN 0.385 nan 8.190 nan 0.000 0.426 100 F N 4.585 124.635 119.950 0.166 0.000 2.450 100 F HA 0.682 5.209 4.527 0.000 0.000 0.339 100 F C 1.443 177.318 175.800 0.126 0.000 1.146 100 F CA 1.238 59.301 58.000 0.106 0.000 1.267 100 F CB 1.110 40.121 39.000 0.018 0.000 1.178 100 F HN 0.677 nan 8.300 nan 0.000 0.585 101 G N 0.454 109.419 108.800 0.274 0.000 2.543 101 G HA2 0.397 4.357 3.960 -0.001 0.000 0.290 101 G HA3 0.397 4.357 3.960 -0.001 0.000 0.290 101 G C 0.988 176.087 174.900 0.333 0.000 1.310 101 G CA -0.303 44.931 45.100 0.224 0.000 1.025 101 G HN 0.879 nan 8.290 nan 0.000 0.502 102 G N -1.549 107.393 108.800 0.236 0.000 2.484 102 G HA2 0.448 4.408 3.960 -0.001 0.000 0.218 102 G HA3 0.448 4.408 3.960 -0.001 0.000 0.218 102 G C 0.996 176.041 174.900 0.243 0.000 1.130 102 G CA 1.033 46.279 45.100 0.243 0.000 0.784 102 G HN 2.014 nan 8.290 nan 0.000 0.543 103 G N -2.028 106.841 108.800 0.116 0.000 2.663 103 G HA2 0.170 4.129 3.960 -0.001 0.000 0.686 103 G HA3 0.170 4.129 3.960 -0.001 0.000 0.686 103 G C -0.624 174.203 174.900 -0.120 0.000 1.246 103 G CA -0.353 44.576 45.100 -0.285 0.000 0.795 103 G HN 0.609 nan 8.290 nan 0.000 0.627 104 T N 2.233 116.725 114.554 -0.103 0.000 2.840 104 T HA 0.512 4.861 4.350 -0.001 0.000 0.287 104 T C 0.165 174.863 174.700 -0.004 0.000 0.991 104 T CA -0.725 61.386 62.100 0.018 0.000 0.964 104 T CB 1.285 70.240 68.868 0.144 0.000 0.954 104 T HN 0.610 nan 8.240 nan 0.000 0.438 105 K N 2.829 123.213 120.400 -0.027 0.000 2.316 105 K HA 0.376 4.696 4.320 -0.001 0.000 0.289 105 K C -0.623 175.984 176.600 0.011 0.000 1.070 105 K CA -0.699 55.562 56.287 -0.042 0.000 0.928 105 K CB 0.758 33.212 32.500 -0.076 0.000 1.039 105 K HN 0.274 nan 8.250 nan 0.000 0.480 106 L N 2.723 123.987 121.223 0.069 0.000 2.296 106 L HA 0.300 4.639 4.340 -0.001 0.000 0.286 106 L C -0.740 176.178 176.870 0.079 0.000 1.023 106 L CA 0.190 55.101 54.840 0.118 0.000 0.812 106 L CB 1.839 44.078 42.059 0.300 0.000 1.223 106 L HN 0.455 nan 8.230 nan 0.000 0.421 107 T N 4.759 119.335 114.554 0.035 0.000 2.770 107 T HA 0.511 4.861 4.350 -0.001 0.000 0.283 107 T C -0.671 174.065 174.700 0.060 0.000 0.988 107 T CA -0.352 61.766 62.100 0.029 0.000 0.957 107 T CB 1.197 70.004 68.868 -0.101 0.000 0.930 107 T HN 0.325 nan 8.240 nan 0.000 0.443 108 V N 5.505 125.493 119.914 0.123 0.000 2.293 108 V HA 0.272 4.392 4.120 -0.001 0.000 0.275 108 V C 0.510 176.711 176.094 0.180 0.000 1.021 108 V CA -0.849 61.518 62.300 0.112 0.000 0.815 108 V CB 0.795 32.677 31.823 0.098 0.000 1.025 108 V HN 0.834 nan 8.190 nan 0.000 0.448 109 L N 4.763 126.088 121.223 0.170 0.000 2.891 109 L HA 0.014 4.353 4.340 -0.001 0.000 0.290 109 L C 1.574 178.565 176.870 0.202 0.000 1.093 109 L CA 0.499 55.499 54.840 0.267 0.000 1.108 109 L CB -0.174 41.995 42.059 0.185 0.000 1.488 109 L HN 0.825 nan 8.230 nan 0.000 0.447 110 G N 3.695 112.610 108.800 0.192 0.000 3.233 110 G HA2 0.174 4.133 3.960 -0.001 0.000 0.227 110 G HA3 0.174 4.133 3.960 -0.001 0.000 0.227 110 G C 0.310 175.194 174.900 -0.027 0.000 1.175 110 G CA 0.046 45.173 45.100 0.044 0.000 0.781 110 G HN 0.722 nan 8.290 nan 0.000 0.542 111 Q N -1.405 118.408 119.800 0.021 0.000 2.791 111 Q HA 0.272 4.612 4.340 -0.001 0.000 0.280 111 Q C -3.388 172.691 176.000 0.131 0.000 0.928 111 Q CA -1.570 54.225 55.803 -0.013 0.000 0.819 111 Q CB 0.408 29.041 28.738 -0.174 0.000 1.552 111 Q HN -0.075 nan 8.270 nan 0.000 0.410 112 P HA 0.074 nan 4.420 nan 0.000 0.269 112 P C -0.910 176.547 177.300 0.262 0.000 1.209 112 P CA -0.056 63.138 63.100 0.157 0.000 0.776 112 P CB 0.455 32.211 31.700 0.092 0.000 0.876 113 K N 0.873 121.429 120.400 0.260 0.000 2.518 113 K HA 0.220 4.539 4.320 -0.001 0.000 0.276 113 K C 0.353 177.116 176.600 0.272 0.000 0.974 113 K CA 0.567 57.036 56.287 0.304 0.000 0.986 113 K CB 0.097 32.728 32.500 0.219 0.000 0.901 113 K HN 0.308 nan 8.250 nan 0.000 0.497 114 S N 1.159 117.046 115.700 0.312 0.000 2.571 114 S HA 0.270 4.740 4.470 -0.001 0.000 0.284 114 S C -0.780 173.863 174.600 0.072 0.000 1.128 114 S CA -0.749 57.561 58.200 0.184 0.000 0.970 114 S CB 1.283 64.586 63.200 0.173 0.000 1.039 114 S HN 0.511 nan 8.310 nan 0.000 0.485 115 S N 4.777 120.494 115.700 0.028 0.000 2.603 115 S HA 0.466 4.935 4.470 -0.001 0.000 0.268 115 S C -2.421 172.138 174.600 -0.069 0.000 1.317 115 S CA -0.792 57.372 58.200 -0.061 0.000 1.012 115 S CB 0.560 63.799 63.200 0.065 0.000 0.926 115 S HN 0.679 nan 8.310 nan 0.000 0.539 116 P HA 0.159 nan 4.420 nan 0.000 0.279 116 P C -1.008 176.299 177.300 0.012 0.000 1.239 116 P CA -0.322 62.770 63.100 -0.014 0.000 0.789 116 P CB 0.850 32.419 31.700 -0.218 0.000 0.933 117 S N 2.335 118.070 115.700 0.059 0.000 2.415 117 S HA 0.325 4.795 4.470 -0.001 0.000 0.313 117 S C -0.148 174.454 174.600 0.004 0.000 1.067 117 S CA -0.551 57.664 58.200 0.026 0.000 1.099 117 S CB -0.520 62.706 63.200 0.044 0.000 0.991 117 S HN 0.161 nan 8.310 nan 0.000 0.491 118 V N 4.919 124.808 119.914 -0.043 0.000 2.617 118 V HA 0.654 4.774 4.120 -0.001 0.000 0.298 118 V C 0.206 176.229 176.094 -0.120 0.000 1.048 118 V CA -0.525 61.723 62.300 -0.086 0.000 0.964 118 V CB 1.871 33.620 31.823 -0.123 0.000 1.004 118 V HN 0.832 nan 8.190 nan 0.000 0.466 119 T N 4.864 119.315 114.554 -0.171 0.000 3.105 119 T HA 0.484 4.833 4.350 -0.001 0.000 0.321 119 T C -1.294 173.150 174.700 -0.426 0.000 1.135 119 T CA -0.336 61.576 62.100 -0.313 0.000 1.053 119 T CB 1.564 70.231 68.868 -0.334 0.000 1.133 119 T HN 0.482 nan 8.240 nan 0.000 0.463 120 L N 3.970 124.911 121.223 -0.469 0.000 2.325 120 L HA 0.789 5.129 4.340 -0.001 0.000 0.281 120 L C -1.779 174.849 176.870 -0.403 0.000 1.004 120 L CA -0.666 53.977 54.840 -0.328 0.000 0.823 120 L CB 0.195 42.155 42.059 -0.165 0.000 1.236 120 L HN 0.530 nan 8.230 nan 0.000 0.415 121 F N 2.433 122.414 119.950 0.051 0.000 2.450 121 F HA 0.606 5.133 4.527 0.001 0.000 0.332 121 F C 0.950 176.743 175.800 -0.011 0.000 1.093 121 F CA -0.446 57.569 58.000 0.024 0.000 1.003 121 F CB 1.894 40.904 39.000 0.016 0.000 1.151 121 F HN 0.511 nan 8.300 nan 0.000 0.474 122 T N 2.074 116.709 114.554 0.134 0.000 2.902 122 T HA 0.481 4.831 4.350 -0.001 0.000 0.280 122 T C -2.607 171.973 174.700 -0.199 0.000 0.992 122 T CA -2.138 59.900 62.100 -0.104 0.000 1.015 122 T CB 0.885 69.753 68.868 0.001 0.000 1.044 122 T HN 0.223 nan 8.240 nan 0.000 0.520 123 P HA 0.170 nan 4.420 nan 0.000 0.267 123 P C -0.633 176.540 177.300 -0.211 0.000 1.205 123 P CA -0.210 62.643 63.100 -0.412 0.000 0.765 123 P CB 0.337 31.593 31.700 -0.741 0.000 0.828 124 S N 1.336 116.959 115.700 -0.127 0.000 2.593 124 S HA 0.114 4.584 4.470 -0.001 0.000 0.269 124 S C 1.261 175.831 174.600 -0.050 0.000 1.334 124 S CA -0.348 57.813 58.200 -0.065 0.000 1.015 124 S CB 0.616 63.783 63.200 -0.056 0.000 0.912 124 S HN 0.325 nan 8.310 nan 0.000 0.541 125 S N 1.266 116.958 115.700 -0.014 0.000 2.382 125 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 125 S C 1.710 176.307 174.600 -0.006 0.000 1.027 125 S CA 1.517 59.720 58.200 0.005 0.000 0.991 125 S CB -0.533 62.678 63.200 0.018 0.000 0.823 125 S HN 0.851 nan 8.310 nan 0.000 0.469 126 E N 0.821 121.012 120.200 -0.015 0.000 2.153 126 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 126 E C 2.122 178.706 176.600 -0.026 0.000 0.988 126 E CA 0.876 57.265 56.400 -0.017 0.000 0.811 126 E CB -0.052 29.636 29.700 -0.021 0.000 0.746 126 E HN 0.582 nan 8.360 nan 0.000 0.466 127 E N 0.801 120.976 120.200 -0.041 0.000 2.086 127 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 127 E C 2.117 178.690 176.600 -0.045 0.000 0.975 127 E CA 0.133 56.502 56.400 -0.052 0.000 0.813 127 E CB 0.128 29.781 29.700 -0.079 0.000 0.768 127 E HN 0.198 nan 8.360 nan 0.000 0.457 128 L N 1.159 122.357 121.223 -0.042 0.000 2.187 128 L HA -0.198 4.142 4.340 -0.001 0.000 0.213 128 L C 2.273 179.150 176.870 0.012 0.000 1.100 128 L CA 1.190 56.023 54.840 -0.010 0.000 0.765 128 L CB -0.272 41.799 42.059 0.020 0.000 0.904 128 L HN 0.193 nan 8.230 nan 0.000 0.437 129 E N -0.536 119.667 120.200 0.005 0.000 2.118 129 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 129 E C 1.783 178.386 176.600 0.006 0.000 0.992 129 E CA 1.775 58.181 56.400 0.009 0.000 0.804 129 E CB -0.101 29.601 29.700 0.003 0.000 0.741 129 E HN 0.553 nan 8.360 nan 0.000 0.458 130 T N -1.290 113.262 114.554 -0.003 0.000 3.219 130 T HA 0.053 4.403 4.350 -0.001 0.000 0.249 130 T C 0.515 175.215 174.700 -0.001 0.000 1.099 130 T CA 0.004 62.101 62.100 -0.005 0.000 0.988 130 T CB -0.063 68.796 68.868 -0.015 0.000 0.999 130 T HN 0.080 nan 8.240 nan 0.000 0.550 131 N N -0.373 118.333 118.700 0.009 0.000 2.828 131 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 131 N C -0.651 174.869 175.510 0.017 0.000 1.044 131 N CA 1.084 54.147 53.050 0.021 0.000 0.851 131 N CB -0.881 37.618 38.487 0.021 0.000 1.136 131 N HN 0.458 nan 8.380 nan 0.000 0.572 132 K N 0.551 120.947 120.400 -0.006 0.000 2.259 132 K HA 0.763 5.083 4.320 -0.001 0.000 0.252 132 K C -0.499 176.063 176.600 -0.062 0.000 0.936 132 K CA -0.260 56.012 56.287 -0.024 0.000 0.810 132 K CB 1.989 34.467 32.500 -0.036 0.000 1.143 132 K HN 0.197 nan 8.250 nan 0.000 0.427 133 A N 2.046 124.814 122.820 -0.086 0.000 2.466 133 A HA 0.429 4.749 4.320 -0.001 0.000 0.291 133 A C -0.875 176.585 177.584 -0.207 0.000 1.234 133 A CA -0.644 51.270 52.037 -0.205 0.000 0.752 133 A CB 0.524 19.352 19.000 -0.286 0.000 1.153 133 A HN 0.562 nan 8.150 nan 0.000 0.458 134 T N 3.737 118.180 114.554 -0.186 0.000 2.845 134 T HA 0.481 4.830 4.350 -0.001 0.000 0.288 134 T C -0.169 174.451 174.700 -0.132 0.000 0.980 134 T CA -0.203 61.822 62.100 -0.125 0.000 1.071 134 T CB 0.605 69.437 68.868 -0.059 0.000 0.941 134 T HN 0.414 nan 8.240 nan 0.000 0.487 135 L N 4.061 125.227 121.223 -0.095 0.000 2.287 135 L HA 0.497 4.837 4.340 -0.001 0.000 0.287 135 L C -0.391 176.592 176.870 0.188 0.000 1.022 135 L CA -0.653 54.190 54.840 0.005 0.000 0.814 135 L CB 1.573 43.630 42.059 -0.004 0.000 1.217 135 L HN 0.422 nan 8.230 nan 0.000 0.420 136 V N 2.979 123.063 119.914 0.283 0.000 2.347 136 V HA 0.259 4.378 4.120 -0.001 0.000 0.280 136 V C 0.032 176.328 176.094 0.338 0.000 1.021 136 V CA -0.584 61.884 62.300 0.280 0.000 0.847 136 V CB 1.894 33.888 31.823 0.284 0.000 0.990 136 V HN 0.902 nan 8.190 nan 0.000 0.444 137 c N 6.248 124.985 118.600 0.227 0.000 2.294 137 c HA 0.653 5.223 4.570 -0.001 0.000 0.319 137 c C 0.865 174.964 174.090 0.015 0.000 1.164 137 c CA -0.344 56.037 56.329 0.087 0.000 1.497 137 c CB -0.390 42.096 42.510 -0.040 0.000 2.061 137 c HN 1.007 nan 8.230 nan 0.000 0.438 138 T N 4.189 118.778 114.554 0.058 0.000 2.856 138 T HA 0.663 5.013 4.350 -0.001 0.000 0.292 138 T C -0.484 174.238 174.700 0.037 0.000 0.980 138 T CA -0.361 61.784 62.100 0.075 0.000 1.091 138 T CB 0.613 69.591 68.868 0.182 0.000 0.936 138 T HN 0.610 nan 8.240 nan 0.000 0.503 139 I N 3.458 124.075 120.570 0.078 0.000 2.439 139 I HA 0.480 4.650 4.170 -0.001 0.000 0.285 139 I C 0.341 176.638 176.117 0.300 0.000 1.021 139 I CA -0.804 60.555 61.300 0.098 0.000 1.091 139 I CB 2.088 40.071 38.000 -0.027 0.000 1.242 139 I HN 0.966 nan 8.210 nan 0.000 0.439 140 T N -0.545 114.171 114.554 0.270 0.000 2.865 140 T HA 0.479 4.829 4.350 -0.001 0.000 0.294 140 T C -0.280 174.563 174.700 0.237 0.000 1.119 140 T CA -0.577 61.679 62.100 0.259 0.000 1.007 140 T CB 1.830 70.770 68.868 0.120 0.000 1.225 140 T HN 0.592 nan 8.240 nan 0.000 0.515 141 D N -0.232 120.216 120.400 0.079 0.000 2.772 141 D HA -0.109 4.531 4.640 -0.001 0.000 0.233 141 D C -0.450 175.921 176.300 0.119 0.000 1.143 141 D CA 1.465 55.489 54.000 0.040 0.000 0.700 141 D CB -1.802 39.024 40.800 0.042 0.000 1.076 141 D HN 0.636 nan 8.370 nan 0.000 0.430 142 F N -1.272 118.719 119.950 0.069 0.000 2.470 142 F HA 0.763 5.290 4.527 -0.000 0.000 0.329 142 F C -0.410 175.578 175.800 0.312 0.000 1.072 142 F CA -1.413 56.602 58.000 0.024 0.000 0.989 142 F CB 1.288 40.201 39.000 -0.144 0.000 1.193 142 F HN -0.081 nan 8.300 nan 0.000 0.481 143 Y N 2.045 122.558 120.300 0.354 0.000 2.424 143 Y HA 0.448 4.998 4.550 -0.001 0.000 0.323 143 Y C -3.095 173.068 175.900 0.438 0.000 1.174 143 Y CA -2.590 55.732 58.100 0.370 0.000 1.060 143 Y CB 2.078 40.660 38.460 0.204 0.000 1.314 143 Y HN 0.451 nan 8.280 nan 0.000 0.439 144 P HA 0.125 nan 4.420 nan 0.000 0.270 144 P C 0.271 177.558 177.300 -0.023 0.000 1.227 144 P CA 0.599 63.376 63.100 -0.539 0.000 0.788 144 P CB 0.708 32.151 31.700 -0.429 0.000 0.926 145 G N 0.497 109.116 108.800 -0.302 0.000 3.375 145 G HA2 0.301 4.261 3.960 -0.001 0.000 0.247 145 G HA3 0.301 4.261 3.960 -0.001 0.000 0.247 145 G C -0.288 174.533 174.900 -0.132 0.000 1.343 145 G CA -0.125 44.663 45.100 -0.519 0.000 1.368 145 G HN 0.415 nan 8.290 nan 0.000 0.549 146 V N -1.901 118.024 119.914 0.019 0.000 2.444 146 V HA 0.791 4.910 4.120 -0.001 0.000 0.294 146 V C -0.462 175.606 176.094 -0.044 0.000 1.022 146 V CA -1.179 61.099 62.300 -0.037 0.000 0.850 146 V CB 1.395 33.140 31.823 -0.130 0.000 0.992 146 V HN -0.014 nan 8.190 nan 0.000 0.426 147 V N 3.224 123.094 119.914 -0.074 0.000 3.160 147 V HA 0.839 4.959 4.120 -0.001 0.000 0.310 147 V C -0.454 175.557 176.094 -0.139 0.000 1.181 147 V CA -0.086 62.099 62.300 -0.191 0.000 1.047 147 V CB 3.051 34.566 31.823 -0.513 0.000 1.068 147 V HN 1.074 nan 8.190 nan 0.000 0.441 148 T N 2.359 116.824 114.554 -0.148 0.000 3.031 148 T HA 0.469 4.819 4.350 -0.001 0.000 0.305 148 T C -1.060 173.581 174.700 -0.099 0.000 0.985 148 T CA -0.224 61.819 62.100 -0.095 0.000 1.008 148 T CB 1.316 70.136 68.868 -0.080 0.000 1.005 148 T HN 0.516 nan 8.240 nan 0.000 0.444 149 V N 4.258 124.136 119.914 -0.059 0.000 2.465 149 V HA 0.488 4.607 4.120 -0.001 0.000 0.279 149 V C -0.311 175.780 176.094 -0.006 0.000 1.045 149 V CA -0.570 61.692 62.300 -0.063 0.000 0.938 149 V CB 1.382 33.208 31.823 0.006 0.000 0.986 149 V HN 0.789 nan 8.190 nan 0.000 0.467 150 D N 3.041 123.386 120.400 -0.093 0.000 2.780 150 D HA 0.446 5.086 4.640 -0.001 0.000 0.242 150 D C -1.012 175.235 176.300 -0.088 0.000 1.135 150 D CA -0.191 53.804 54.000 -0.008 0.000 0.859 150 D CB 2.110 42.894 40.800 -0.026 0.000 1.530 150 D HN 0.442 nan 8.370 nan 0.000 0.493 151 W N 1.451 122.752 121.300 0.000 0.000 2.719 151 W HA 0.463 5.122 4.660 -0.002 0.000 0.352 151 W C 0.491 177.005 176.519 -0.009 0.000 1.085 151 W CA -0.530 56.823 57.345 0.013 0.000 1.187 151 W CB 1.578 31.060 29.460 0.037 0.000 1.417 151 W HN -0.098 nan 8.180 nan 0.000 0.557 152 K N 0.830 121.382 120.400 0.254 0.000 2.318 152 K HA 0.778 5.097 4.320 -0.001 0.000 0.265 152 K C -1.324 175.259 176.600 -0.027 0.000 1.055 152 K CA -1.151 55.181 56.287 0.076 0.000 0.896 152 K CB 1.360 33.868 32.500 0.014 0.000 1.479 152 K HN 0.415 nan 8.250 nan 0.000 0.449 153 V N -1.757 118.048 119.914 -0.182 0.000 2.719 153 V HA 0.296 4.415 4.120 -0.001 0.000 0.289 153 V C -0.972 174.955 176.094 -0.278 0.000 1.167 153 V CA -0.984 61.050 62.300 -0.443 0.000 0.929 153 V CB 1.396 32.806 31.823 -0.688 0.000 1.050 153 V HN 0.757 nan 8.190 nan 0.000 0.448 154 D N 3.061 123.333 120.400 -0.212 0.000 3.077 154 D HA -0.171 4.469 4.640 -0.001 0.000 0.217 154 D C 1.431 177.695 176.300 -0.059 0.000 1.162 154 D CA 2.845 56.790 54.000 -0.092 0.000 0.943 154 D CB -1.375 39.399 40.800 -0.043 0.000 1.122 154 D HN 2.171 nan 8.370 nan 0.000 0.413 155 G N -1.593 107.169 108.800 -0.064 0.000 2.254 155 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.225 155 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.225 155 G C 0.430 175.309 174.900 -0.035 0.000 1.003 155 G CA 0.552 45.629 45.100 -0.038 0.000 0.622 155 G HN 0.693 nan 8.290 nan 0.000 0.507 156 T N 3.930 118.456 114.554 -0.047 0.000 2.909 156 T HA 0.592 4.941 4.350 -0.001 0.000 0.289 156 T C -2.069 172.611 174.700 -0.033 0.000 1.005 156 T CA -1.038 61.041 62.100 -0.035 0.000 1.084 156 T CB 1.669 70.515 68.868 -0.037 0.000 0.975 156 T HN 0.194 nan 8.240 nan 0.000 0.509 157 P HA 0.244 nan 4.420 nan 0.000 0.274 157 P C -1.021 176.286 177.300 0.013 0.000 1.237 157 P CA -0.352 62.755 63.100 0.011 0.000 0.793 157 P CB 0.650 32.359 31.700 0.016 0.000 0.977 158 V N 1.686 121.630 119.914 0.050 0.000 2.483 158 V HA 0.318 4.438 4.120 -0.001 0.000 0.295 158 V C 1.301 177.422 176.094 0.045 0.000 1.035 158 V CA 0.016 62.341 62.300 0.043 0.000 0.896 158 V CB 1.215 33.084 31.823 0.077 0.000 0.986 158 V HN 0.793 nan 8.190 nan 0.000 0.447 159 T N 0.469 115.037 114.554 0.023 0.000 3.145 159 T HA 0.424 4.773 4.350 -0.001 0.000 0.281 159 T C 0.046 174.755 174.700 0.015 0.000 1.003 159 T CA -0.227 61.886 62.100 0.023 0.000 0.901 159 T CB 0.077 68.955 68.868 0.017 0.000 1.112 159 T HN 0.567 nan 8.240 nan 0.000 0.535 160 Q N -0.531 119.272 119.800 0.005 0.000 2.364 160 Q HA 0.565 4.905 4.340 -0.001 0.000 0.251 160 Q C 0.310 176.294 176.000 -0.027 0.000 0.927 160 Q CA -0.042 55.758 55.803 -0.004 0.000 0.924 160 Q CB 1.890 30.629 28.738 0.001 0.000 1.419 160 Q HN 0.337 nan 8.270 nan 0.000 0.427 161 G N 1.213 109.987 108.800 -0.043 0.000 3.006 161 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.195 161 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.195 161 G C 0.033 174.851 174.900 -0.138 0.000 1.034 161 G CA 0.025 45.072 45.100 -0.088 0.000 0.807 161 G HN 0.446 nan 8.290 nan 0.000 0.469 162 M N 0.623 120.140 119.600 -0.138 0.000 2.291 162 M HA 0.808 5.288 4.480 -0.001 0.000 0.324 162 M C -0.739 175.565 176.300 0.007 0.000 1.148 162 M CA 0.135 55.354 55.300 -0.135 0.000 1.104 162 M CB 0.937 33.470 32.600 -0.111 0.000 1.483 162 M HN 0.070 nan 8.290 nan 0.000 0.467 163 E N 1.759 122.008 120.200 0.082 0.000 2.551 163 E HA 0.281 4.630 4.350 -0.001 0.000 0.321 163 E C -1.301 175.428 176.600 0.215 0.000 0.975 163 E CA -0.171 56.309 56.400 0.134 0.000 0.784 163 E CB 1.752 31.522 29.700 0.117 0.000 1.493 163 E HN 0.764 nan 8.360 nan 0.000 0.385 164 T N 1.573 116.232 114.554 0.174 0.000 2.909 164 T HA 0.305 4.654 4.350 -0.001 0.000 0.286 164 T C 0.615 175.409 174.700 0.156 0.000 1.002 164 T CA -0.438 61.762 62.100 0.167 0.000 1.074 164 T CB 1.190 70.142 68.868 0.139 0.000 0.984 164 T HN 0.412 nan 8.240 nan 0.000 0.495 165 T N 1.333 115.983 114.554 0.160 0.000 2.899 165 T HA 0.320 4.670 4.350 -0.001 0.000 0.284 165 T C -0.080 174.703 174.700 0.138 0.000 1.004 165 T CA -1.120 61.074 62.100 0.156 0.000 1.043 165 T CB 0.655 69.627 68.868 0.174 0.000 1.013 165 T HN 0.318 nan 8.240 nan 0.000 0.518 166 Q N 2.459 122.335 119.800 0.127 0.000 2.304 166 Q HA 0.253 4.593 4.340 -0.001 0.000 0.260 166 Q C -2.102 173.986 176.000 0.146 0.000 0.965 166 Q CA -1.937 53.938 55.803 0.120 0.000 0.898 166 Q CB 0.479 29.277 28.738 0.101 0.000 1.196 166 Q HN 0.591 nan 8.270 nan 0.000 0.402 167 P HA -0.033 nan 4.420 nan 0.000 0.260 167 P C -0.597 176.850 177.300 0.245 0.000 1.185 167 P CA 0.420 63.670 63.100 0.250 0.000 0.763 167 P CB 0.608 32.467 31.700 0.266 0.000 0.776 168 S N 2.357 118.187 115.700 0.215 0.000 2.651 168 S HA 0.338 4.807 4.470 -0.001 0.000 0.291 168 S C 0.081 174.722 174.600 0.069 0.000 1.141 168 S CA -0.771 57.514 58.200 0.142 0.000 1.027 168 S CB 1.443 64.682 63.200 0.066 0.000 1.043 168 S HN 0.411 nan 8.310 nan 0.000 0.530 169 K N 1.236 121.576 120.400 -0.101 0.000 2.143 169 K HA 0.309 4.628 4.320 -0.001 0.000 0.272 169 K C -0.318 176.118 176.600 -0.273 0.000 1.001 169 K CA -0.320 55.706 56.287 -0.435 0.000 0.915 169 K CB 0.614 32.858 32.500 -0.427 0.000 1.047 169 K HN 0.587 nan 8.250 nan 0.000 0.458 170 Q N 0.517 120.129 119.800 -0.315 0.000 2.293 170 Q HA 0.208 4.548 4.340 -0.001 0.000 0.216 170 Q C 1.017 176.909 176.000 -0.180 0.000 1.003 170 Q CA -0.726 54.960 55.803 -0.195 0.000 0.995 170 Q CB 1.286 29.920 28.738 -0.173 0.000 1.172 170 Q HN 0.637 nan 8.270 nan 0.000 0.518 171 S N 0.764 116.388 115.700 -0.127 0.000 2.368 171 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 171 S C 1.247 175.771 174.600 -0.127 0.000 1.030 171 S CA 1.783 59.918 58.200 -0.108 0.000 0.999 171 S CB -0.581 62.573 63.200 -0.076 0.000 0.844 171 S HN 0.735 nan 8.310 nan 0.000 0.459 172 N N 1.106 119.726 118.700 -0.134 0.000 2.567 172 N HA 0.011 4.751 4.740 -0.001 0.000 0.195 172 N C -0.253 175.130 175.510 -0.211 0.000 1.242 172 N CA 0.460 53.423 53.050 -0.146 0.000 0.884 172 N CB -0.618 37.796 38.487 -0.122 0.000 1.007 172 N HN 0.374 nan 8.380 nan 0.000 0.450 173 N N -0.922 117.630 118.700 -0.247 0.000 2.741 173 N HA -0.181 4.558 4.740 -0.001 0.000 0.251 173 N C -1.073 174.162 175.510 -0.459 0.000 1.112 173 N CA 0.764 53.613 53.050 -0.335 0.000 0.750 173 N CB -0.597 37.723 38.487 -0.277 0.000 1.119 173 N HN 0.494 nan 8.380 nan 0.000 0.561 174 K N -0.052 120.109 120.400 -0.397 0.000 2.139 174 K HA 0.445 4.765 4.320 -0.001 0.000 0.243 174 K C -0.544 175.742 176.600 -0.524 0.000 0.983 174 K CA -0.498 55.591 56.287 -0.330 0.000 0.890 174 K CB 0.798 33.189 32.500 -0.181 0.000 1.090 174 K HN -0.013 nan 8.250 nan 0.000 0.445 175 Y N 1.129 121.181 120.300 -0.413 0.000 2.453 175 Y HA 0.403 4.953 4.550 -0.000 0.000 0.326 175 Y C 0.409 175.742 175.900 -0.945 0.000 1.186 175 Y CA -0.781 56.925 58.100 -0.657 0.000 1.200 175 Y CB 1.358 39.383 38.460 -0.725 0.000 1.247 175 Y HN 0.444 nan 8.280 nan 0.000 0.482 176 M N 1.283 120.725 119.600 -0.264 0.000 2.575 176 M HA 1.004 5.483 4.480 -0.001 0.000 0.284 176 M C -1.761 174.719 176.300 0.300 0.000 1.253 176 M CA -0.801 54.547 55.300 0.081 0.000 0.861 176 M CB 2.840 35.474 32.600 0.056 0.000 1.733 176 M HN 0.637 nan 8.290 nan 0.000 0.462 177 A N 0.972 124.022 122.820 0.384 0.000 2.610 177 A HA 0.859 5.179 4.320 -0.001 0.000 0.291 177 A C -1.553 176.124 177.584 0.154 0.000 1.086 177 A CA -0.602 51.597 52.037 0.270 0.000 0.677 177 A CB 1.860 21.050 19.000 0.316 0.000 1.278 177 A HN 0.918 nan 8.150 nan 0.000 0.414 178 S N -0.324 115.429 115.700 0.088 0.000 2.575 178 S HA 0.725 5.195 4.470 -0.001 0.000 0.278 178 S C -0.936 173.583 174.600 -0.135 0.000 1.139 178 S CA -0.017 58.155 58.200 -0.046 0.000 0.954 178 S CB 1.481 64.633 63.200 -0.080 0.000 1.054 178 S HN 1.597 nan 8.310 nan 0.000 0.483 179 S N 3.022 118.618 115.700 -0.172 0.000 2.503 179 S HA 0.831 5.300 4.470 -0.001 0.000 0.301 179 S C -1.881 172.622 174.600 -0.163 0.000 1.087 179 S CA -0.389 57.804 58.200 -0.013 0.000 1.042 179 S CB 0.546 63.941 63.200 0.324 0.000 1.043 179 S HN 0.620 nan 8.310 nan 0.000 0.489 180 Y N 2.338 122.725 120.300 0.145 0.000 2.462 180 Y HA 0.672 5.221 4.550 -0.001 0.000 0.346 180 Y C -0.546 175.115 175.900 -0.400 0.000 0.976 180 Y CA -1.034 57.039 58.100 -0.044 0.000 1.044 180 Y CB 1.617 40.054 38.460 -0.038 0.000 1.230 180 Y HN 0.520 nan 8.280 nan 0.000 0.455 181 L N 2.804 123.705 121.223 -0.536 0.000 2.342 181 L HA 0.596 4.936 4.340 -0.001 0.000 0.276 181 L C -0.729 175.948 176.870 -0.322 0.000 0.997 181 L CA -0.176 54.223 54.840 -0.735 0.000 0.838 181 L CB 1.251 42.466 42.059 -1.407 0.000 1.224 181 L HN 0.655 nan 8.230 nan 0.000 0.416 182 T N 6.279 120.719 114.554 -0.190 0.000 2.771 182 T HA 0.660 5.009 4.350 -0.001 0.000 0.291 182 T C -0.068 174.600 174.700 -0.054 0.000 0.954 182 T CA -0.138 61.899 62.100 -0.105 0.000 1.045 182 T CB 0.563 69.382 68.868 -0.081 0.000 0.917 182 T HN 0.440 nan 8.240 nan 0.000 0.484 183 L N 1.972 123.185 121.223 -0.017 0.000 2.250 183 L HA 0.695 5.035 4.340 -0.001 0.000 0.252 183 L C 0.701 177.605 176.870 0.057 0.000 1.054 183 L CA -1.302 53.577 54.840 0.064 0.000 0.856 183 L CB 2.045 44.209 42.059 0.176 0.000 1.443 183 L HN 0.611 nan 8.230 nan 0.000 0.427 184 T N -2.674 111.941 114.554 0.102 0.000 2.944 184 T HA 0.502 4.851 4.350 -0.001 0.000 0.284 184 T C 0.918 175.702 174.700 0.139 0.000 1.010 184 T CA -0.114 62.037 62.100 0.085 0.000 1.025 184 T CB 1.715 70.630 68.868 0.078 0.000 1.079 184 T HN 0.642 nan 8.240 nan 0.000 0.516 185 A N 0.577 123.466 122.820 0.115 0.000 2.024 185 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 185 A C 2.442 180.148 177.584 0.204 0.000 1.164 185 A CA 1.406 53.546 52.037 0.171 0.000 0.643 185 A CB -0.784 18.285 19.000 0.114 0.000 0.806 185 A HN 0.893 nan 8.150 nan 0.000 0.451 186 R N -0.615 119.970 120.500 0.142 0.000 2.055 186 R HA -0.030 4.309 4.340 -0.001 0.000 0.228 186 R C 2.410 178.788 176.300 0.129 0.000 1.143 186 R CA 1.261 57.425 56.100 0.106 0.000 0.945 186 R CB -0.412 29.930 30.300 0.071 0.000 0.841 186 R HN 0.436 nan 8.270 nan 0.000 0.429 187 A N 1.140 124.071 122.820 0.185 0.000 1.978 187 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 187 A C 1.963 179.811 177.584 0.439 0.000 1.170 187 A CA 1.258 53.459 52.037 0.274 0.000 0.636 187 A CB -1.095 18.084 19.000 0.298 0.000 0.810 187 A HN 0.778 nan 8.150 nan 0.000 0.448 188 W N 1.710 123.140 121.300 0.215 0.000 2.381 188 W HA -0.165 4.495 4.660 0.001 0.000 0.301 188 W C 1.701 178.337 176.519 0.194 0.000 1.205 188 W CA 1.562 59.041 57.345 0.225 0.000 1.285 188 W CB -0.089 29.397 29.460 0.042 0.000 1.133 188 W HN 0.656 nan 8.180 nan 0.000 0.521 189 E N 0.186 120.356 120.200 -0.049 0.000 2.502 189 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 189 E C 1.377 177.869 176.600 -0.181 0.000 1.062 189 E CA 0.186 56.460 56.400 -0.210 0.000 0.867 189 E CB -0.174 29.488 29.700 -0.063 0.000 0.888 189 E HN 0.049 nan 8.360 nan 0.000 0.510 190 R N 0.490 120.869 120.500 -0.201 0.000 2.362 190 R HA 0.272 4.612 4.340 -0.001 0.000 0.227 190 R C -0.399 175.531 176.300 -0.616 0.000 0.905 190 R CA 0.171 56.047 56.100 -0.374 0.000 1.067 190 R CB 0.019 30.075 30.300 -0.407 0.000 1.078 190 R HN 0.361 nan 8.270 nan 0.000 0.516 191 H N -1.710 117.340 119.070 -0.034 0.000 2.946 191 H HA 0.253 4.809 4.556 -0.001 0.000 0.365 191 H C 0.608 175.908 175.328 -0.047 0.000 1.197 191 H CA -0.391 55.623 56.048 -0.056 0.000 1.131 191 H CB 1.959 31.641 29.762 -0.133 0.000 1.849 191 H HN -0.104 nan 8.280 nan 0.000 0.555 192 S N -0.603 115.140 115.700 0.072 0.000 2.613 192 S HA 0.136 4.606 4.470 -0.001 0.000 0.235 192 S C 0.702 175.376 174.600 0.122 0.000 1.073 192 S CA -0.061 58.165 58.200 0.044 0.000 0.899 192 S CB 0.540 63.740 63.200 -0.000 0.000 0.818 192 S HN 0.378 nan 8.310 nan 0.000 0.484 193 S N 0.534 116.264 115.700 0.050 0.000 2.451 193 S HA 0.727 5.196 4.470 -0.001 0.000 0.301 193 S C -1.865 172.704 174.600 -0.051 0.000 1.116 193 S CA -0.504 57.736 58.200 0.065 0.000 1.093 193 S CB 0.479 63.679 63.200 0.000 0.000 1.017 193 S HN 0.356 nan 8.310 nan 0.000 0.482 194 Y N 1.981 122.361 120.300 0.134 0.000 2.421 194 Y HA 0.554 5.104 4.550 -0.000 0.000 0.339 194 Y C 0.169 176.152 175.900 0.139 0.000 0.996 194 Y CA -0.605 57.620 58.100 0.209 0.000 1.046 194 Y CB 2.306 40.991 38.460 0.374 0.000 1.226 194 Y HN 0.762 nan 8.280 nan 0.000 0.445 195 S N 0.643 116.468 115.700 0.208 0.000 2.546 195 S HA 0.603 5.073 4.470 -0.001 0.000 0.274 195 S C -1.555 172.913 174.600 -0.220 0.000 1.121 195 S CA -0.824 57.381 58.200 0.009 0.000 0.887 195 S CB 1.600 64.786 63.200 -0.023 0.000 1.094 195 S HN 0.793 nan 8.310 nan 0.000 0.474 196 c N 3.021 121.357 118.600 -0.440 0.000 2.291 196 c HA 0.557 5.127 4.570 -0.001 0.000 0.322 196 c C -0.039 173.776 174.090 -0.458 0.000 1.205 196 c CA -0.183 55.650 56.329 -0.825 0.000 1.495 196 c CB -0.324 41.623 42.510 -0.939 0.000 2.127 196 c HN 0.993 nan 8.230 nan 0.000 0.452 197 Q N 4.856 124.431 119.800 -0.375 0.000 2.377 197 Q HA 0.499 4.838 4.340 -0.001 0.000 0.249 197 Q C -1.162 174.711 176.000 -0.212 0.000 1.005 197 Q CA -0.146 55.526 55.803 -0.220 0.000 0.912 197 Q CB 0.850 29.505 28.738 -0.138 0.000 1.223 197 Q HN 0.700 nan 8.270 nan 0.000 0.459 198 V N 4.534 124.333 119.914 -0.193 0.000 2.347 198 V HA 0.297 4.416 4.120 -0.001 0.000 0.280 198 V C -0.141 175.856 176.094 -0.162 0.000 1.021 198 V CA -0.479 61.707 62.300 -0.190 0.000 0.847 198 V CB 1.586 33.280 31.823 -0.214 0.000 0.990 198 V HN 0.773 nan 8.190 nan 0.000 0.444 199 T N 4.682 119.137 114.554 -0.166 0.000 2.767 199 T HA 0.512 4.862 4.350 -0.001 0.000 0.284 199 T C -0.657 173.918 174.700 -0.209 0.000 0.973 199 T CA -0.231 61.761 62.100 -0.180 0.000 0.996 199 T CB 0.513 69.298 68.868 -0.139 0.000 0.927 199 T HN 0.833 nan 8.240 nan 0.000 0.456 200 H N 1.669 120.454 119.070 -0.475 0.000 2.856 200 H HA 0.317 4.873 4.556 -0.001 0.000 0.355 200 H C -0.441 174.570 175.328 -0.528 0.000 1.079 200 H CA -0.442 55.339 56.048 -0.444 0.000 1.240 200 H CB 0.837 30.372 29.762 -0.379 0.000 1.701 200 H HN 0.479 nan 8.280 nan 0.000 0.527 201 E N 3.831 123.693 120.200 -0.564 0.000 2.183 201 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 201 E C 1.136 177.656 176.600 -0.133 0.000 1.364 201 E CA 1.467 57.688 56.400 -0.298 0.000 0.700 201 E CB -1.564 28.055 29.700 -0.134 0.000 1.106 201 E HN 1.156 nan 8.360 nan 0.000 0.347 202 G N 0.389 109.097 108.800 -0.152 0.000 2.507 202 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.240 202 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.240 202 G C 0.300 175.178 174.900 -0.036 0.000 1.119 202 G CA 0.917 45.976 45.100 -0.068 0.000 0.664 202 G HN 0.832 nan 8.290 nan 0.000 0.516 203 H N 0.955 120.023 119.070 -0.003 0.000 2.505 203 H HA 0.694 5.249 4.556 -0.001 0.000 0.355 203 H C -0.671 174.654 175.328 -0.006 0.000 1.179 203 H CA 0.529 56.577 56.048 0.001 0.000 1.343 203 H CB 1.040 30.811 29.762 0.016 0.000 1.501 203 H HN 0.098 nan 8.280 nan 0.000 0.569 204 T N 2.152 116.781 114.554 0.126 0.000 2.824 204 T HA 0.345 4.694 4.350 -0.001 0.000 0.280 204 T C -0.225 174.541 174.700 0.109 0.000 0.995 204 T CA -0.724 61.402 62.100 0.043 0.000 1.009 204 T CB 1.325 70.194 68.868 0.002 0.000 0.955 204 T HN 0.472 nan 8.240 nan 0.000 0.452 205 V N 3.444 123.376 119.914 0.029 0.000 2.315 205 V HA 0.277 4.396 4.120 -0.001 0.000 0.265 205 V C 0.198 176.251 176.094 -0.068 0.000 1.019 205 V CA -0.786 61.520 62.300 0.010 0.000 0.824 205 V CB 0.812 32.651 31.823 0.027 0.000 1.072 205 V HN 0.862 nan 8.190 nan 0.000 0.448 206 E N 4.630 124.790 120.200 -0.067 0.000 2.283 206 E HA 0.379 4.729 4.350 -0.001 0.000 0.278 206 E C -0.862 175.678 176.600 -0.100 0.000 1.027 206 E CA -0.550 55.790 56.400 -0.101 0.000 0.843 206 E CB 1.286 30.939 29.700 -0.079 0.000 1.062 206 E HN 0.277 nan 8.360 nan 0.000 0.401 207 K N 1.709 122.026 120.400 -0.138 0.000 2.238 207 K HA 0.533 4.853 4.320 -0.001 0.000 0.239 207 K C -1.119 175.427 176.600 -0.089 0.000 0.987 207 K CA -0.902 55.313 56.287 -0.121 0.000 0.857 207 K CB 2.106 34.507 32.500 -0.165 0.000 1.154 207 K HN 0.555 nan 8.250 nan 0.000 0.439 208 S N 0.592 116.267 115.700 -0.042 0.000 2.547 208 S HA 0.550 5.020 4.470 -0.001 0.000 0.270 208 S C -1.759 172.882 174.600 0.068 0.000 1.150 208 S CA -0.696 57.519 58.200 0.024 0.000 0.850 208 S CB 1.526 64.742 63.200 0.026 0.000 1.118 208 S HN 0.289 nan 8.310 nan 0.000 0.461 209 L N 1.785 123.102 121.223 0.156 0.000 2.386 209 L HA 0.749 5.088 4.340 -0.001 0.000 0.271 209 L C -0.318 176.687 176.870 0.225 0.000 0.993 209 L CA -0.107 54.851 54.840 0.197 0.000 0.819 209 L CB 1.969 44.197 42.059 0.282 0.000 1.294 209 L HN 0.651 nan 8.230 nan 0.000 0.414 210 S N 2.061 117.855 115.700 0.156 0.000 2.561 210 S HA 0.467 4.936 4.470 -0.001 0.000 0.303 210 S C 0.801 175.450 174.600 0.081 0.000 1.110 210 S CA -0.587 57.683 58.200 0.116 0.000 1.034 210 S CB 1.005 64.247 63.200 0.070 0.000 1.010 210 S HN 0.646 nan 8.310 nan 0.000 0.482 211 R N 2.412 122.922 120.500 0.018 0.000 2.357 211 R HA 0.057 4.396 4.340 -0.001 0.000 0.202 211 R C 1.429 177.718 176.300 -0.018 0.000 1.047 211 R CA 0.861 56.929 56.100 -0.054 0.000 1.034 211 R CB -0.078 30.071 30.300 -0.253 0.000 0.875 211 R HN 0.574 nan 8.270 nan 0.000 0.473 212 A N 0.262 123.085 122.820 0.005 0.000 2.348 212 A HA 0.081 4.400 4.320 -0.001 0.000 0.224 212 A C 0.290 177.887 177.584 0.021 0.000 1.227 212 A CA -0.141 51.900 52.037 0.007 0.000 0.885 212 A CB 0.262 19.264 19.000 0.003 0.000 0.933 212 A HN 0.217 nan 8.150 nan 0.000 0.506 213 E N -2.211 118.010 120.200 0.035 0.000 2.605 213 E HA 0.278 4.628 4.350 -0.001 0.000 0.255 213 E C 0.358 176.982 176.600 0.041 0.000 1.369 213 E CA 0.038 56.462 56.400 0.040 0.000 1.017 213 E CB 0.142 29.873 29.700 0.052 0.000 1.086 213 E HN 0.310 nan 8.360 nan 0.000 0.605 214 C N 1.012 120.335 119.300 0.039 0.000 4.326 214 C HA -0.222 4.238 4.460 -0.001 0.000 0.284 214 C C 0.350 175.359 174.990 0.031 0.000 1.419 214 C CA 0.500 59.541 59.018 0.038 0.000 1.920 214 C CB -3.120 24.650 27.740 0.050 0.000 1.306 214 C HN 0.820 nan 8.230 nan 0.000 0.786 215 S N 0.000 115.715 115.700 0.025 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 215 S CA 0.000 58.212 58.200 0.020 0.000 1.107 215 S CB 0.000 63.211 63.200 0.018 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517