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 2qny_1_A DATA FIRST_RESID -9 DATA SEQUENCE TEIATTSGAX RSVGLLSVGA YRPERVVTND EICQXXXSSD EWIYTRTGIK DATA SEQUENCE TRRFAADDES AASMATEACR RALSNAGLSA ADIDGVIVTT NTHFLQTPPA DATA SEQUENCE APMVAASLGA KGILGFDLSA GCAGFGYALG AAADMIRGGG AATMLVVGTE DATA SEQUENCE KLSPTIDMYD RGNCFIFADG AAAVVVGETP FQGIGPTVAG SDGEQADAIR DATA SEQUENCE QDIDWITFAQ NRPFVRLEGP AVFRWAAFKM GDVGRRAMDA AGVRPDQIDV DATA SEQUENCE FVPHQFNSRI NELLVKNLQL RPAVVANDIE HTGNTSAASI PLAMAELLTT DATA SEQUENCE GAAKPGDLAL LIGYGAGLSY AAQVVRK 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 -9 T HA 0.000 nan 4.350 nan 0.000 0.228 -9 T C 0.000 174.700 174.700 -0.000 0.000 1.109 -9 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 -9 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 -8 E N 2.489 122.689 120.200 0.000 0.000 2.227 -8 E HA 0.603 4.953 4.350 -0.001 0.000 0.282 -8 E C -0.293 176.307 176.600 0.000 0.000 1.015 -8 E CA -0.558 55.842 56.400 0.000 0.000 0.823 -8 E CB 0.424 30.124 29.700 0.000 0.000 1.081 -8 E HN 0.549 nan 8.360 nan 0.000 0.396 -7 I N 3.916 124.486 120.570 -0.000 0.000 2.668 -7 I HA 0.071 4.241 4.170 -0.001 0.000 0.285 -7 I C 0.658 176.775 176.117 0.000 0.000 1.168 -7 I CA -0.021 61.278 61.300 -0.000 0.000 1.424 -7 I CB 0.609 38.608 38.000 -0.001 0.000 1.377 -7 I HN 0.647 nan 8.210 nan 0.000 0.560 -6 A N 5.597 128.418 122.820 0.001 0.000 2.366 -6 A HA 0.550 4.870 4.320 -0.001 0.000 0.249 -6 A C 0.074 177.659 177.584 0.002 0.000 1.084 -6 A CA -0.115 51.923 52.037 0.001 0.000 0.794 -6 A CB 0.274 19.275 19.000 0.001 0.000 1.034 -6 A HN 0.706 nan 8.150 nan 0.000 0.491 -5 T N 1.095 115.650 114.554 0.002 0.000 2.861 -5 T HA 0.579 4.928 4.350 -0.001 0.000 0.287 -5 T C 0.190 174.892 174.700 0.003 0.000 1.003 -5 T CA -0.174 61.928 62.100 0.003 0.000 0.977 -5 T CB 1.365 70.235 68.868 0.003 0.000 0.996 -5 T HN 0.918 nan 8.240 nan 0.000 0.448 -4 T N -0.100 114.456 114.554 0.004 0.000 2.847 -4 T HA 0.715 5.064 4.350 -0.001 0.000 0.279 -4 T C 0.147 174.850 174.700 0.005 0.000 0.984 -4 T CA -0.829 61.273 62.100 0.004 0.000 0.988 -4 T CB 0.971 69.842 68.868 0.005 0.000 1.040 -4 T HN 0.740 nan 8.240 nan 0.000 0.528 -3 S N -0.659 115.043 115.700 0.004 0.000 2.546 -3 S HA 0.827 5.296 4.470 -0.001 0.000 0.274 -3 S C -0.116 174.486 174.600 0.003 0.000 1.121 -3 S CA -0.582 57.620 58.200 0.004 0.000 0.887 -3 S CB 1.702 64.904 63.200 0.003 0.000 1.094 -3 S HN 1.264 nan 8.310 nan 0.000 0.474 -2 G N 0.665 109.467 108.800 0.004 0.000 3.217 -2 G HA2 0.799 4.759 3.960 -0.001 0.000 0.213 -2 G HA3 0.799 4.759 3.960 -0.001 0.000 0.213 -2 G C 0.126 175.026 174.900 0.000 0.000 1.294 -2 G CA -0.554 44.547 45.100 0.002 0.000 0.987 -2 G HN 1.227 nan 8.290 nan 0.000 0.584 2 S N 1.326 117.029 115.700 0.006 0.000 2.438 2 S HA 0.605 5.074 4.470 -0.001 0.000 0.293 2 S C -0.757 173.851 174.600 0.013 0.000 1.141 2 S CA -0.413 57.798 58.200 0.017 0.000 1.080 2 S CB 1.981 65.186 63.200 0.010 0.000 0.978 2 S HN 0.156 nan 8.310 nan 0.000 0.479 3 V N 2.293 122.221 119.914 0.024 0.000 2.876 3 V HA 0.945 5.064 4.120 -0.001 0.000 0.312 3 V C 0.428 176.541 176.094 0.031 0.000 1.085 3 V CA -0.393 61.919 62.300 0.020 0.000 0.945 3 V CB 2.235 34.066 31.823 0.014 0.000 1.017 3 V HN 0.971 nan 8.190 nan 0.000 0.428 4 G N 2.167 110.985 108.800 0.030 0.000 2.645 4 G HA2 0.605 4.564 3.960 -0.001 0.000 0.292 4 G HA3 0.605 4.564 3.960 -0.001 0.000 0.292 4 G C -1.746 173.177 174.900 0.039 0.000 1.415 4 G CA -0.859 44.265 45.100 0.042 0.000 0.785 4 G HN 0.597 nan 8.290 nan 0.000 0.483 5 L N 1.964 123.218 121.223 0.051 0.000 2.312 5 L HA 0.264 4.603 4.340 -0.001 0.000 0.287 5 L C 1.372 178.274 176.870 0.053 0.000 1.091 5 L CA -0.474 54.401 54.840 0.058 0.000 0.846 5 L CB 0.851 42.959 42.059 0.082 0.000 1.219 5 L HN 0.433 nan 8.230 nan 0.000 0.439 6 L N 1.768 123.017 121.223 0.043 0.000 2.109 6 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 6 L C 0.981 177.875 176.870 0.040 0.000 1.086 6 L CA 0.750 55.613 54.840 0.037 0.000 0.760 6 L CB -0.272 41.803 42.059 0.027 0.000 0.910 6 L HN 0.772 nan 8.230 nan 0.000 0.437 7 S N -2.106 113.621 115.700 0.046 0.000 2.588 7 S HA 0.570 5.040 4.470 -0.001 0.000 0.269 7 S C -1.131 173.503 174.600 0.057 0.000 1.157 7 S CA -0.828 57.399 58.200 0.045 0.000 0.824 7 S CB 2.443 65.664 63.200 0.035 0.000 1.126 7 S HN -0.156 nan 8.310 nan 0.000 0.464 8 V N 0.436 120.380 119.914 0.050 0.000 2.823 8 V HA 0.933 5.052 4.120 -0.001 0.000 0.312 8 V C 0.008 176.125 176.094 0.039 0.000 1.072 8 V CA 0.352 62.682 62.300 0.051 0.000 0.937 8 V CB 1.753 33.602 31.823 0.043 0.000 1.013 8 V HN 1.598 nan 8.190 nan 0.000 0.430 9 G N 3.790 112.614 108.800 0.041 0.000 2.662 9 G HA2 0.826 4.786 3.960 -0.001 0.000 0.302 9 G HA3 0.826 4.786 3.960 -0.001 0.000 0.302 9 G C -1.174 173.754 174.900 0.048 0.000 1.389 9 G CA -0.117 45.008 45.100 0.042 0.000 0.998 9 G HN 1.358 nan 8.290 nan 0.000 0.502 10 A N 1.232 124.085 122.820 0.055 0.000 2.371 10 A HA 0.739 5.059 4.320 -0.001 0.000 0.311 10 A C -1.823 175.833 177.584 0.120 0.000 1.068 10 A CA -0.698 51.375 52.037 0.061 0.000 0.744 10 A CB 1.629 20.639 19.000 0.018 0.000 1.239 10 A HN 1.117 nan 8.150 nan 0.000 0.435 11 Y N 2.036 122.338 120.300 0.003 0.000 2.328 11 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 11 Y C -0.183 175.727 175.900 0.016 0.000 0.960 11 Y CA -0.627 57.479 58.100 0.010 0.000 1.134 11 Y CB 1.316 39.782 38.460 0.011 0.000 1.166 11 Y HN 0.689 nan 8.280 nan 0.000 0.464 12 R N 7.197 127.308 120.500 -0.648 0.000 2.393 12 R HA 0.429 4.769 4.340 -0.001 0.000 0.315 12 R C -2.691 173.136 176.300 -0.789 0.000 0.952 12 R CA -1.974 53.807 56.100 -0.530 0.000 0.842 12 R CB 1.167 31.326 30.300 -0.236 0.000 1.163 12 R HN 0.498 nan 8.270 nan 0.000 0.450 13 P HA -0.123 nan 4.420 nan 0.000 0.266 13 P C 0.257 177.473 177.300 -0.140 0.000 1.193 13 P CA 0.112 63.051 63.100 -0.268 0.000 0.770 13 P CB 0.736 32.432 31.700 -0.006 0.000 0.836 14 E N 2.302 122.477 120.200 -0.041 0.000 2.072 14 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 14 E C 0.748 177.345 176.600 -0.005 0.000 0.985 14 E CA 0.430 56.821 56.400 -0.016 0.000 0.801 14 E CB 0.098 29.816 29.700 0.031 0.000 0.750 14 E HN 0.255 nan 8.360 nan 0.000 0.452 15 R N 1.237 121.753 120.500 0.026 0.000 2.351 15 R HA 0.090 4.430 4.340 -0.001 0.000 0.318 15 R C -1.098 175.196 176.300 -0.010 0.000 1.055 15 R CA -0.250 55.864 56.100 0.024 0.000 0.968 15 R CB 0.643 30.986 30.300 0.072 0.000 0.974 15 R HN -0.050 nan 8.270 nan 0.000 0.439 16 V N 6.003 125.893 119.914 -0.040 0.000 2.432 16 V HA 0.178 4.298 4.120 -0.001 0.000 0.275 16 V C -0.063 175.961 176.094 -0.116 0.000 1.043 16 V CA -0.502 61.758 62.300 -0.067 0.000 0.925 16 V CB 1.654 33.444 31.823 -0.056 0.000 0.985 16 V HN 0.476 nan 8.190 nan 0.000 0.466 17 V N 4.944 124.741 119.914 -0.196 0.000 2.313 17 V HA 0.318 4.438 4.120 -0.001 0.000 0.278 17 V C 0.600 176.591 176.094 -0.173 0.000 1.017 17 V CA -0.519 61.615 62.300 -0.276 0.000 0.823 17 V CB 1.500 32.933 31.823 -0.650 0.000 1.010 17 V HN 1.038 nan 8.190 nan 0.000 0.443 18 T N 1.155 115.647 114.554 -0.104 0.000 2.828 18 T HA 0.155 4.505 4.350 -0.001 0.000 0.290 18 T C 1.196 175.867 174.700 -0.048 0.000 1.019 18 T CA -0.391 61.676 62.100 -0.054 0.000 1.031 18 T CB 0.754 69.599 68.868 -0.039 0.000 1.001 18 T HN 0.409 nan 8.240 nan 0.000 0.531 19 N N 0.904 119.592 118.700 -0.019 0.000 2.104 19 N HA -0.129 4.611 4.740 -0.001 0.000 0.190 19 N C 1.493 176.996 175.510 -0.011 0.000 1.024 19 N CA 1.539 54.589 53.050 -0.001 0.000 0.853 19 N CB -0.725 37.770 38.487 0.013 0.000 1.008 19 N HN 0.833 nan 8.380 nan 0.000 0.424 20 D N 0.688 121.076 120.400 -0.021 0.000 2.144 20 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 20 D C 1.781 178.063 176.300 -0.030 0.000 0.984 20 D CA 0.928 54.914 54.000 -0.024 0.000 0.834 20 D CB -0.046 40.740 40.800 -0.024 0.000 0.955 20 D HN 0.382 nan 8.370 nan 0.000 0.465 21 E N -0.287 119.890 120.200 -0.039 0.000 2.051 21 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 21 E C 2.299 178.871 176.600 -0.047 0.000 0.991 21 E CA 0.671 57.043 56.400 -0.047 0.000 0.799 21 E CB -0.205 29.454 29.700 -0.067 0.000 0.748 21 E HN 0.384 nan 8.360 nan 0.000 0.449 22 I N -0.204 120.337 120.570 -0.049 0.000 2.761 22 I HA -0.074 4.095 4.170 -0.001 0.000 0.261 22 I C 0.323 176.439 176.117 -0.002 0.000 1.198 22 I CA 0.237 61.520 61.300 -0.028 0.000 1.482 22 I CB 0.571 38.558 38.000 -0.022 0.000 1.100 22 I HN 0.141 nan 8.210 nan 0.000 0.445 23 C N 1.741 121.034 119.300 -0.011 0.000 2.814 23 C HA 0.464 4.924 4.460 -0.001 0.000 0.269 23 C C -0.052 174.912 174.990 -0.043 0.000 1.090 23 C CA -0.527 58.475 59.018 -0.025 0.000 1.492 23 C CB -0.575 27.146 27.740 -0.030 0.000 1.825 23 C HN 0.380 nan 8.230 nan 0.000 0.442 29 S N 0.602 116.308 115.700 0.011 0.000 2.382 29 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 29 S C 1.339 175.981 174.600 0.071 0.000 1.027 29 S CA 1.604 59.809 58.200 0.008 0.000 0.991 29 S CB -0.325 62.842 63.200 -0.055 0.000 0.823 29 S HN 0.500 nan 8.310 nan 0.000 0.469 30 D N 1.882 122.309 120.400 0.044 0.000 2.092 30 D HA -0.067 4.572 4.640 -0.001 0.000 0.193 30 D C 2.557 178.910 176.300 0.089 0.000 0.994 30 D CA 1.932 55.956 54.000 0.040 0.000 0.828 30 D CB -0.754 40.047 40.800 0.001 0.000 0.963 30 D HN 0.806 nan 8.370 nan 0.000 0.450 31 E N 0.728 120.988 120.200 0.100 0.000 2.051 31 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 31 E C 1.772 178.452 176.600 0.133 0.000 0.991 31 E CA 1.265 57.741 56.400 0.127 0.000 0.799 31 E CB -1.617 28.140 29.700 0.096 0.000 0.748 31 E HN 0.494 nan 8.360 nan 0.000 0.449 32 W N 0.457 121.726 121.300 -0.052 0.000 2.317 32 W HA -0.174 4.486 4.660 -0.001 0.000 0.318 32 W C 2.213 178.625 176.519 -0.178 0.000 1.227 32 W CA 2.481 59.761 57.345 -0.108 0.000 1.269 32 W CB -0.235 29.149 29.460 -0.126 0.000 1.155 32 W HN 0.270 nan 8.180 nan 0.000 0.484 33 I N -1.243 119.418 120.570 0.152 0.000 2.202 33 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 33 I C 2.309 178.371 176.117 -0.092 0.000 1.091 33 I CA 1.688 62.929 61.300 -0.098 0.000 1.368 33 I CB -0.992 36.961 38.000 -0.079 0.000 1.058 33 I HN 0.056 nan 8.210 nan 0.000 0.410 34 Y N 1.720 121.954 120.300 -0.109 0.000 2.128 34 Y HA -0.321 4.229 4.550 -0.001 0.000 0.284 34 Y C 2.720 178.546 175.900 -0.123 0.000 1.154 34 Y CA 2.264 60.304 58.100 -0.100 0.000 1.149 34 Y CB -0.292 38.125 38.460 -0.072 0.000 0.976 34 Y HN 0.085 nan 8.280 nan 0.000 0.505 35 T N 0.410 114.819 114.554 -0.242 0.000 2.720 35 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 35 T C 1.756 176.244 174.700 -0.353 0.000 1.037 35 T CA 1.882 63.784 62.100 -0.330 0.000 1.144 35 T CB -0.238 68.492 68.868 -0.230 0.000 0.864 35 T HN 0.347 nan 8.240 nan 0.000 0.444 36 R N 0.473 120.740 120.500 -0.388 0.000 2.161 36 R HA 0.030 4.369 4.340 -0.001 0.000 0.213 36 R C 2.621 178.802 176.300 -0.198 0.000 1.055 36 R CA 1.577 57.459 56.100 -0.363 0.000 0.996 36 R CB -0.003 29.950 30.300 -0.578 0.000 0.901 36 R HN 0.548 nan 8.270 nan 0.000 0.456 37 T N -5.997 108.455 114.554 -0.170 0.000 2.980 37 T HA 0.256 4.606 4.350 -0.001 0.000 0.252 37 T C 1.394 176.041 174.700 -0.088 0.000 0.962 37 T CA 0.469 62.540 62.100 -0.049 0.000 0.932 37 T CB 1.184 70.091 68.868 0.064 0.000 1.188 37 T HN 0.258 nan 8.240 nan 0.000 0.500 38 G N 1.786 110.465 108.800 -0.203 0.000 2.175 38 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.244 38 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.244 38 G C -0.014 174.917 174.900 0.052 0.000 0.982 38 G CA 0.022 44.988 45.100 -0.223 0.000 0.641 38 G HN 0.691 nan 8.290 nan 0.000 0.527 39 I N 0.598 121.216 120.570 0.079 0.000 2.441 39 I HA 0.335 4.505 4.170 -0.001 0.000 0.287 39 I C 1.336 177.529 176.117 0.127 0.000 1.049 39 I CA -0.208 61.139 61.300 0.078 0.000 1.381 39 I CB 1.361 39.401 38.000 0.068 0.000 1.409 39 I HN 0.022 nan 8.210 nan 0.000 0.523 40 K N 2.699 123.079 120.400 -0.033 0.000 2.273 40 K HA 0.151 4.470 4.320 -0.001 0.000 0.206 40 K C 0.460 177.049 176.600 -0.019 0.000 1.072 40 K CA 0.598 56.830 56.287 -0.091 0.000 0.953 40 K CB 0.531 32.867 32.500 -0.274 0.000 1.043 40 K HN 0.820 nan 8.250 nan 0.000 0.477 41 T N -0.190 114.370 114.554 0.011 0.000 2.865 41 T HA 0.553 4.903 4.350 -0.001 0.000 0.294 41 T C -1.020 173.706 174.700 0.043 0.000 1.119 41 T CA -1.107 61.030 62.100 0.062 0.000 1.007 41 T CB 2.468 71.433 68.868 0.161 0.000 1.225 41 T HN 0.149 nan 8.240 nan 0.000 0.515 42 R N -0.019 120.479 120.500 -0.004 0.000 2.781 42 R HA 0.595 4.935 4.340 -0.001 0.000 0.269 42 R C -1.500 174.792 176.300 -0.014 0.000 1.025 42 R CA -1.067 55.043 56.100 0.017 0.000 0.914 42 R CB 1.226 31.560 30.300 0.058 0.000 1.236 42 R HN 0.576 nan 8.270 nan 0.000 0.465 43 R N 1.110 121.654 120.500 0.075 0.000 2.407 43 R HA 0.481 4.820 4.340 -0.001 0.000 0.303 43 R C -0.864 175.650 176.300 0.357 0.000 0.981 43 R CA -0.661 55.500 56.100 0.102 0.000 0.905 43 R CB 0.515 30.839 30.300 0.041 0.000 1.099 43 R HN 0.390 nan 8.270 nan 0.000 0.459 44 F N 0.675 120.639 119.950 0.024 0.000 2.458 44 F HA 0.467 4.994 4.527 -0.001 0.000 0.336 44 F C 0.757 176.584 175.800 0.045 0.000 1.114 44 F CA -1.846 56.179 58.000 0.042 0.000 0.987 44 F CB 1.498 40.525 39.000 0.044 0.000 1.130 44 F HN 0.557 nan 8.300 nan 0.000 0.458 45 A N 2.295 125.229 122.820 0.190 0.000 2.366 45 A HA 0.666 4.985 4.320 -0.001 0.000 0.249 45 A C 0.185 177.848 177.584 0.131 0.000 1.084 45 A CA 0.003 52.129 52.037 0.149 0.000 0.794 45 A CB 0.040 19.118 19.000 0.130 0.000 1.034 45 A HN 0.926 nan 8.150 nan 0.000 0.491 46 A N 0.462 123.357 122.820 0.125 0.000 2.296 46 A HA 0.396 4.715 4.320 -0.001 0.000 0.264 46 A C 0.750 178.381 177.584 0.078 0.000 1.097 46 A CA 0.047 52.144 52.037 0.099 0.000 0.811 46 A CB -0.008 19.048 19.000 0.092 0.000 1.072 46 A HN 0.808 nan 8.150 nan 0.000 0.495 47 D N 0.189 120.626 120.400 0.062 0.000 2.178 47 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 47 D C 1.084 177.410 176.300 0.045 0.000 0.980 47 D CA 1.840 55.868 54.000 0.047 0.000 0.842 47 D CB -0.115 40.707 40.800 0.037 0.000 0.948 47 D HN 0.730 nan 8.370 nan 0.000 0.472 48 D N 0.062 120.489 120.400 0.046 0.000 2.349 48 D HA -0.048 4.591 4.640 -0.001 0.000 0.224 48 D C 0.289 176.615 176.300 0.043 0.000 1.029 48 D CA 0.133 54.156 54.000 0.038 0.000 0.879 48 D CB -0.278 40.540 40.800 0.031 0.000 0.906 48 D HN 0.178 nan 8.370 nan 0.000 0.528 49 E N -0.006 120.230 120.200 0.060 0.000 2.283 49 E HA 0.473 4.822 4.350 -0.001 0.000 0.271 49 E C -0.194 176.450 176.600 0.073 0.000 1.031 49 E CA -0.581 55.859 56.400 0.067 0.000 0.868 49 E CB 1.456 31.219 29.700 0.106 0.000 1.094 49 E HN 0.231 nan 8.360 nan 0.000 0.401 50 S N -0.236 115.502 115.700 0.063 0.000 2.685 50 S HA 0.571 5.040 4.470 -0.001 0.000 0.282 50 S C 0.653 175.281 174.600 0.047 0.000 1.159 50 S CA -0.317 57.923 58.200 0.067 0.000 0.833 50 S CB 1.256 64.495 63.200 0.065 0.000 1.151 50 S HN 0.510 nan 8.310 nan 0.000 0.485 51 A N 1.016 123.846 122.820 0.018 0.000 1.892 51 A HA 0.122 4.442 4.320 -0.001 0.000 0.218 51 A C 2.328 179.914 177.584 0.003 0.000 1.188 51 A CA 2.367 54.402 52.037 -0.004 0.000 0.631 51 A CB -1.738 17.225 19.000 -0.061 0.000 0.822 51 A HN 1.521 nan 8.150 nan 0.000 0.447 52 A N 0.108 122.939 122.820 0.018 0.000 1.902 52 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 52 A C 2.537 180.105 177.584 -0.028 0.000 1.181 52 A CA 2.436 54.462 52.037 -0.018 0.000 0.623 52 A CB -0.985 18.015 19.000 0.000 0.000 0.818 52 A HN 1.058 nan 8.150 nan 0.000 0.443 53 S N -0.410 115.278 115.700 -0.019 0.000 2.383 53 S HA -0.134 4.336 4.470 -0.001 0.000 0.227 53 S C 2.029 176.561 174.600 -0.113 0.000 1.026 53 S CA 1.631 59.797 58.200 -0.056 0.000 0.981 53 S CB -0.572 62.604 63.200 -0.041 0.000 0.818 53 S HN 0.503 nan 8.310 nan 0.000 0.472 54 M N 1.478 121.041 119.600 -0.060 0.000 2.200 54 M HA 0.092 4.571 4.480 -0.001 0.000 0.265 54 M C 2.783 179.071 176.300 -0.020 0.000 1.066 54 M CA 1.299 56.572 55.300 -0.044 0.000 1.127 54 M CB -0.777 31.926 32.600 0.172 0.000 1.379 54 M HN 0.546 nan 8.290 nan 0.000 0.420 55 A N 0.344 123.158 122.820 -0.010 0.000 1.908 55 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 55 A C 2.204 179.767 177.584 -0.035 0.000 1.181 55 A CA 2.353 54.383 52.037 -0.012 0.000 0.627 55 A CB -1.203 17.780 19.000 -0.028 0.000 0.818 55 A HN 0.451 nan 8.150 nan 0.000 0.445 56 T N -0.506 114.010 114.554 -0.062 0.000 2.684 56 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 56 T C 1.930 176.581 174.700 -0.082 0.000 1.036 56 T CA 1.779 63.837 62.100 -0.069 0.000 1.148 56 T CB -0.260 68.563 68.868 -0.075 0.000 0.863 56 T HN 0.625 nan 8.240 nan 0.000 0.436 57 E N 1.487 121.600 120.200 -0.145 0.000 2.077 57 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 57 E C 2.210 178.780 176.600 -0.050 0.000 0.989 57 E CA 1.367 57.664 56.400 -0.172 0.000 0.800 57 E CB -0.616 28.805 29.700 -0.465 0.000 0.746 57 E HN 0.431 nan 8.360 nan 0.000 0.452 58 A N -0.120 122.701 122.820 0.001 0.000 1.902 58 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 58 A C 2.601 180.203 177.584 0.030 0.000 1.181 58 A CA 1.569 53.641 52.037 0.058 0.000 0.623 58 A CB -1.077 17.969 19.000 0.076 0.000 0.818 58 A HN 0.502 nan 8.150 nan 0.000 0.443 59 C N -1.072 118.232 119.300 0.007 0.000 2.429 59 C HA -0.075 4.384 4.460 -0.001 0.000 0.277 59 C C 2.845 177.834 174.990 -0.001 0.000 1.262 59 C CA 1.025 60.043 59.018 0.001 0.000 1.733 59 C CB -1.350 26.381 27.740 -0.015 0.000 2.010 59 C HN 0.601 nan 8.230 nan 0.000 0.483 60 R N 0.451 120.944 120.500 -0.011 0.000 2.091 60 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 60 R C 2.416 178.719 176.300 0.005 0.000 1.136 60 R CA 1.510 57.605 56.100 -0.009 0.000 0.959 60 R CB -0.292 29.996 30.300 -0.021 0.000 0.856 60 R HN 0.595 nan 8.270 nan 0.000 0.437 61 R N -0.070 120.440 120.500 0.017 0.000 2.090 61 R HA -0.005 4.334 4.340 -0.001 0.000 0.228 61 R C 2.336 178.653 176.300 0.028 0.000 1.110 61 R CA 1.144 57.261 56.100 0.029 0.000 0.973 61 R CB -0.259 30.070 30.300 0.048 0.000 0.869 61 R HN 0.197 nan 8.270 nan 0.000 0.440 62 A N 1.311 124.148 122.820 0.029 0.000 1.902 62 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 62 A C 2.156 179.753 177.584 0.022 0.000 1.181 62 A CA 1.103 53.158 52.037 0.030 0.000 0.623 62 A CB -0.529 18.493 19.000 0.037 0.000 0.818 62 A HN 0.161 nan 8.150 nan 0.000 0.443 63 L N -0.695 120.537 121.223 0.015 0.000 2.042 63 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 63 L C 2.947 179.823 176.870 0.010 0.000 1.076 63 L CA 1.610 56.456 54.840 0.009 0.000 0.749 63 L CB -0.498 41.562 42.059 0.002 0.000 0.893 63 L HN 0.513 nan 8.230 nan 0.000 0.432 64 S N 0.152 115.859 115.700 0.012 0.000 2.356 64 S HA -0.173 4.297 4.470 -0.001 0.000 0.223 64 S C 1.807 176.416 174.600 0.015 0.000 1.032 64 S CA 1.602 59.809 58.200 0.012 0.000 1.005 64 S CB -0.223 62.984 63.200 0.013 0.000 0.867 64 S HN 0.434 nan 8.310 nan 0.000 0.449 65 N N 1.471 120.182 118.700 0.019 0.000 2.381 65 N HA 0.082 4.822 4.740 -0.001 0.000 0.182 65 N C 1.418 176.940 175.510 0.021 0.000 1.025 65 N CA 1.070 54.132 53.050 0.021 0.000 0.888 65 N CB -0.517 37.985 38.487 0.025 0.000 0.965 65 N HN 0.526 nan 8.380 nan 0.000 0.438 66 A N -0.288 122.543 122.820 0.019 0.000 2.238 66 A HA 0.411 4.731 4.320 -0.001 0.000 0.210 66 A C 1.361 178.952 177.584 0.013 0.000 1.179 66 A CA 0.616 52.664 52.037 0.018 0.000 0.827 66 A CB -0.269 18.741 19.000 0.017 0.000 0.856 66 A HN 0.239 nan 8.150 nan 0.000 0.488 67 G N -0.745 108.062 108.800 0.012 0.000 2.198 67 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.257 67 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.257 67 G C -0.131 174.773 174.900 0.006 0.000 1.042 67 G CA 0.621 45.726 45.100 0.009 0.000 0.791 67 G HN 0.491 nan 8.290 nan 0.000 0.502 68 L N -0.216 121.010 121.223 0.005 0.000 2.309 68 L HA 0.824 5.164 4.340 -0.001 0.000 0.261 68 L C 0.722 177.592 176.870 0.000 0.000 1.021 68 L CA -0.587 54.255 54.840 0.002 0.000 0.823 68 L CB 2.213 44.273 42.059 0.002 0.000 1.366 68 L HN 0.376 nan 8.230 nan 0.000 0.423 69 S N -0.310 115.389 115.700 -0.002 0.000 2.739 69 S HA 0.607 5.076 4.470 -0.001 0.000 0.306 69 S C 0.743 175.339 174.600 -0.007 0.000 1.115 69 S CA -0.083 58.115 58.200 -0.004 0.000 0.985 69 S CB 1.721 64.918 63.200 -0.004 0.000 1.133 69 S HN 0.699 nan 8.310 nan 0.000 0.541 70 A N 0.677 123.491 122.820 -0.009 0.000 1.978 70 A HA 0.146 4.466 4.320 -0.001 0.000 0.220 70 A C 2.207 179.784 177.584 -0.012 0.000 1.170 70 A CA 1.770 53.800 52.037 -0.013 0.000 0.636 70 A CB -1.598 17.392 19.000 -0.015 0.000 0.810 70 A HN 1.408 nan 8.150 nan 0.000 0.448 71 A N -0.481 122.333 122.820 -0.010 0.000 2.172 71 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 71 A C 1.486 179.065 177.584 -0.008 0.000 1.154 71 A CA 1.471 53.503 52.037 -0.009 0.000 0.701 71 A CB -0.328 18.667 19.000 -0.007 0.000 0.789 71 A HN 0.500 nan 8.150 nan 0.000 0.465 72 D N -0.449 119.947 120.400 -0.008 0.000 2.348 72 D HA 0.076 4.716 4.640 -0.001 0.000 0.211 72 D C 0.217 176.511 176.300 -0.010 0.000 0.998 72 D CA 0.287 54.283 54.000 -0.007 0.000 0.873 72 D CB 0.194 40.990 40.800 -0.005 0.000 0.925 72 D HN 0.237 nan 8.370 nan 0.000 0.524 73 I N 1.771 122.333 120.570 -0.013 0.000 2.365 73 I HA 0.048 4.217 4.170 -0.001 0.000 0.291 73 I C 1.005 177.111 176.117 -0.019 0.000 1.004 73 I CA -0.128 61.162 61.300 -0.017 0.000 1.311 73 I CB 1.439 39.425 38.000 -0.022 0.000 1.401 73 I HN -0.214 nan 8.210 nan 0.000 0.491 74 D N 3.934 124.322 120.400 -0.020 0.000 2.392 74 D HA 0.246 4.885 4.640 -0.001 0.000 0.206 74 D C 0.868 177.153 176.300 -0.025 0.000 1.046 74 D CA 0.465 54.455 54.000 -0.017 0.000 0.865 74 D CB 1.548 42.342 40.800 -0.011 0.000 0.969 74 D HN 0.717 nan 8.370 nan 0.000 0.509 75 G N -0.100 108.676 108.800 -0.041 0.000 2.547 75 G HA2 0.428 4.387 3.960 -0.001 0.000 0.291 75 G HA3 0.428 4.387 3.960 -0.001 0.000 0.291 75 G C -2.082 172.757 174.900 -0.103 0.000 1.471 75 G CA -0.476 44.583 45.100 -0.068 0.000 0.798 75 G HN -0.009 nan 8.290 nan 0.000 0.504 76 V N 1.240 121.060 119.914 -0.157 0.000 2.668 76 V HA 0.702 4.822 4.120 -0.001 0.000 0.304 76 V C -1.006 174.895 176.094 -0.322 0.000 1.071 76 V CA -0.834 61.357 62.300 -0.182 0.000 0.894 76 V CB 1.318 33.066 31.823 -0.124 0.000 1.008 76 V HN 0.673 nan 8.190 nan 0.000 0.425 77 I N 6.972 127.340 120.570 -0.336 0.000 2.339 77 I HA 0.462 4.632 4.170 -0.001 0.000 0.290 77 I C -0.343 175.643 176.117 -0.217 0.000 0.994 77 I CA -0.859 60.172 61.300 -0.448 0.000 1.191 77 I CB 1.889 39.606 38.000 -0.472 0.000 1.343 77 I HN 0.290 nan 8.210 nan 0.000 0.458 78 V N 5.059 124.862 119.914 -0.185 0.000 2.407 78 V HA 0.271 4.391 4.120 -0.001 0.000 0.278 78 V C 0.317 176.389 176.094 -0.037 0.000 1.037 78 V CA -0.243 62.001 62.300 -0.093 0.000 0.900 78 V CB 1.532 33.284 31.823 -0.119 0.000 0.983 78 V HN 0.748 nan 8.190 nan 0.000 0.459 79 T N 3.982 118.548 114.554 0.019 0.000 2.779 79 T HA 0.650 4.999 4.350 -0.001 0.000 0.280 79 T C -0.483 174.244 174.700 0.045 0.000 0.987 79 T CA -0.107 62.028 62.100 0.057 0.000 0.966 79 T CB 1.114 70.051 68.868 0.115 0.000 0.933 79 T HN 0.931 nan 8.240 nan 0.000 0.442 80 T N 3.397 117.966 114.554 0.025 0.000 2.786 80 T HA 0.427 4.777 4.350 -0.001 0.000 0.316 80 T C -0.542 174.155 174.700 -0.006 0.000 1.503 80 T CA -0.666 61.433 62.100 -0.003 0.000 1.019 80 T CB 1.220 70.066 68.868 -0.036 0.000 1.415 80 T HN 0.559 nan 8.240 nan 0.000 0.496 81 N N 0.549 119.229 118.700 -0.034 0.000 2.143 81 N HA 0.117 4.856 4.740 -0.001 0.000 0.222 81 N C 0.382 175.839 175.510 -0.088 0.000 1.264 81 N CA 0.306 53.339 53.050 -0.029 0.000 0.897 81 N CB 1.229 39.704 38.487 -0.020 0.000 1.092 81 N HN 0.756 nan 8.380 nan 0.000 0.516 82 T N -2.669 111.750 114.554 -0.225 0.000 3.380 82 T HA 0.126 4.476 4.350 -0.001 0.000 0.289 82 T C -0.326 173.755 174.700 -1.032 0.000 1.012 82 T CA -0.364 61.346 62.100 -0.650 0.000 0.944 82 T CB -0.560 68.076 68.868 -0.388 0.000 1.172 82 T HN 0.047 nan 8.240 nan 0.000 0.502 83 H N 0.933 119.631 119.070 -0.621 0.000 2.846 83 H HA 0.418 4.974 4.556 -0.000 0.000 0.278 83 H C -0.317 174.773 175.328 -0.396 0.000 1.117 83 H CA -1.543 54.224 56.048 -0.467 0.000 1.406 83 H CB -0.134 29.503 29.762 -0.208 0.000 1.445 83 H HN 0.354 nan 8.280 nan 0.000 0.469 84 F N 5.626 125.351 119.950 -0.375 0.000 2.696 84 F HA 0.198 4.725 4.527 -0.000 0.000 0.296 84 F C -0.289 175.227 175.800 -0.474 0.000 1.181 84 F CA -0.262 57.521 58.000 -0.363 0.000 1.411 84 F CB 0.009 38.829 39.000 -0.301 0.000 1.014 84 F HN 0.256 nan 8.300 nan 0.000 0.512 85 L N 0.258 121.204 121.223 -0.463 0.000 2.385 85 L HA 0.309 4.649 4.340 -0.001 0.000 0.273 85 L C 0.987 177.777 176.870 -0.132 0.000 0.990 85 L CA -0.824 53.836 54.840 -0.299 0.000 0.821 85 L CB 1.898 43.784 42.059 -0.288 0.000 1.279 85 L HN -0.068 nan 8.230 nan 0.000 0.412 86 Q N 0.289 120.047 119.800 -0.070 0.000 2.170 86 Q HA -0.005 4.334 4.340 -0.001 0.000 0.203 86 Q C 0.427 176.452 176.000 0.041 0.000 0.976 86 Q CA 1.042 56.850 55.803 0.008 0.000 0.858 86 Q CB 0.158 28.901 28.738 0.009 0.000 0.907 86 Q HN 0.704 nan 8.270 nan 0.000 0.433 87 T N 0.259 114.830 114.554 0.029 0.000 2.886 87 T HA 0.346 4.695 4.350 -0.001 0.000 0.330 87 T C -2.749 171.980 174.700 0.048 0.000 1.488 87 T CA -1.172 60.963 62.100 0.058 0.000 1.054 87 T CB 1.902 70.792 68.868 0.036 0.000 1.348 87 T HN -0.110 nan 8.240 nan 0.000 0.489 88 P HA 0.382 nan 4.420 nan 0.000 0.272 88 P C -2.738 174.655 177.300 0.156 0.000 1.240 88 P CA -1.224 61.928 63.100 0.086 0.000 0.791 88 P CB -0.386 31.349 31.700 0.059 0.000 0.978 89 P HA 0.061 nan 4.420 nan 0.000 0.274 89 P C 0.381 177.562 177.300 -0.198 0.000 1.237 89 P CA -0.134 62.947 63.100 -0.032 0.000 0.793 89 P CB 0.543 32.238 31.700 -0.008 0.000 0.977 90 A N 2.235 124.731 122.820 -0.540 0.000 1.930 90 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 90 A C 2.259 179.710 177.584 -0.223 0.000 1.175 90 A CA 1.945 53.675 52.037 -0.511 0.000 0.627 90 A CB -1.620 16.985 19.000 -0.659 0.000 0.815 90 A HN 0.580 nan 8.150 nan 0.000 0.443 91 A N 0.606 123.320 122.820 -0.176 0.000 1.884 91 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 91 A C 0.281 177.811 177.584 -0.089 0.000 1.197 91 A CA 2.155 54.115 52.037 -0.128 0.000 0.637 91 A CB -1.810 17.111 19.000 -0.132 0.000 0.827 91 A HN 0.473 nan 8.150 nan 0.000 0.450 92 P HA -0.117 nan 4.420 nan 0.000 0.217 92 P C 1.659 178.935 177.300 -0.039 0.000 1.150 92 P CA 1.301 64.378 63.100 -0.039 0.000 0.832 92 P CB -0.221 31.467 31.700 -0.019 0.000 0.787 93 M N -1.129 118.445 119.600 -0.043 0.000 2.080 93 M HA -0.140 4.339 4.480 -0.001 0.000 0.260 93 M C 1.966 178.242 176.300 -0.041 0.000 1.068 93 M CA 1.668 56.948 55.300 -0.033 0.000 1.109 93 M CB -1.072 31.514 32.600 -0.023 0.000 1.342 93 M HN -0.200 nan 8.290 nan 0.000 0.405 94 V N 0.484 120.363 119.914 -0.059 0.000 2.295 94 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 94 V C 2.685 178.749 176.094 -0.050 0.000 1.049 94 V CA 2.011 64.275 62.300 -0.059 0.000 1.024 94 V CB -1.370 30.409 31.823 -0.073 0.000 0.648 94 V HN 0.534 nan 8.190 nan 0.000 0.447 95 A N 0.128 122.917 122.820 -0.051 0.000 1.917 95 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 95 A C 2.425 179.990 177.584 -0.032 0.000 1.182 95 A CA 2.510 54.521 52.037 -0.042 0.000 0.633 95 A CB -0.854 18.120 19.000 -0.042 0.000 0.819 95 A HN 0.604 nan 8.150 nan 0.000 0.448 96 A N -0.753 122.050 122.820 -0.029 0.000 1.873 96 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 96 A C 2.433 180.004 177.584 -0.023 0.000 1.186 96 A CA 2.005 54.028 52.037 -0.022 0.000 0.616 96 A CB -0.933 18.056 19.000 -0.018 0.000 0.823 96 A HN 0.472 nan 8.150 nan 0.000 0.442 97 S N 0.023 115.707 115.700 -0.027 0.000 2.400 97 S HA -0.089 4.380 4.470 -0.001 0.000 0.232 97 S C 1.613 176.196 174.600 -0.029 0.000 1.025 97 S CA 1.396 59.579 58.200 -0.029 0.000 0.993 97 S CB -0.433 62.745 63.200 -0.036 0.000 0.808 97 S HN 0.497 nan 8.310 nan 0.000 0.478 98 L N 0.609 121.814 121.223 -0.030 0.000 2.551 98 L HA 0.119 4.459 4.340 -0.001 0.000 0.228 98 L C 1.674 178.531 176.870 -0.022 0.000 1.153 98 L CA 0.486 55.310 54.840 -0.027 0.000 0.851 98 L CB -0.649 41.392 42.059 -0.029 0.000 0.959 98 L HN 0.518 nan 8.230 nan 0.000 0.451 99 G N 0.137 108.925 108.800 -0.020 0.000 2.132 99 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.228 99 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.228 99 G C 0.262 175.153 174.900 -0.015 0.000 1.000 99 G CA 0.034 45.124 45.100 -0.016 0.000 0.693 99 G HN 0.478 nan 8.290 nan 0.000 0.515 100 A N 0.296 123.105 122.820 -0.018 0.000 3.253 100 A HA 0.654 4.974 4.320 -0.001 0.000 0.290 100 A C 1.270 178.842 177.584 -0.019 0.000 0.950 100 A CA 0.771 52.798 52.037 -0.017 0.000 0.986 100 A CB -0.006 18.982 19.000 -0.020 0.000 1.104 100 A HN 0.842 nan 8.150 nan 0.000 0.481 101 K N -0.562 119.828 120.400 -0.016 0.000 2.360 101 K HA -0.070 4.250 4.320 -0.001 0.000 0.201 101 K C 1.253 177.846 176.600 -0.013 0.000 1.046 101 K CA 1.783 58.061 56.287 -0.015 0.000 0.945 101 K CB -0.082 32.411 32.500 -0.012 0.000 0.750 101 K HN 0.402 nan 8.250 nan 0.000 0.464 102 G N 2.323 111.116 108.800 -0.011 0.000 2.838 102 G HA2 0.091 4.051 3.960 -0.001 0.000 0.210 102 G HA3 0.091 4.051 3.960 -0.001 0.000 0.210 102 G C 0.815 175.711 174.900 -0.008 0.000 1.153 102 G CA -0.084 45.012 45.100 -0.008 0.000 0.778 102 G HN 0.456 nan 8.290 nan 0.000 0.539 103 I N 0.210 120.772 120.570 -0.013 0.000 2.696 103 I HA 0.488 4.658 4.170 -0.001 0.000 0.284 103 I C 0.595 176.703 176.117 -0.015 0.000 1.129 103 I CA -1.277 60.014 61.300 -0.016 0.000 1.410 103 I CB 0.745 38.731 38.000 -0.024 0.000 1.399 103 I HN -0.017 nan 8.210 nan 0.000 0.579 104 L N 4.075 125.293 121.223 -0.008 0.000 2.482 104 L HA 0.841 5.181 4.340 -0.001 0.000 0.273 104 L C 0.333 177.184 176.870 -0.032 0.000 1.228 104 L CA 0.509 55.354 54.840 0.008 0.000 0.827 104 L CB -0.319 41.762 42.059 0.036 0.000 1.099 104 L HN 1.038 nan 8.230 nan 0.000 0.494 105 G N 1.012 109.807 108.800 -0.009 0.000 2.361 105 G HA2 0.525 4.485 3.960 -0.001 0.000 0.299 105 G HA3 0.525 4.485 3.960 -0.001 0.000 0.299 105 G C -1.522 173.373 174.900 -0.009 0.000 1.544 105 G CA -0.382 44.630 45.100 -0.147 0.000 0.860 105 G HN 1.193 nan 8.290 nan 0.000 0.610 106 F N -1.294 118.633 119.950 -0.038 0.000 2.711 106 F HA 0.782 5.309 4.527 -0.001 0.000 0.313 106 F C -1.350 174.418 175.800 -0.053 0.000 1.141 106 F CA -1.451 56.523 58.000 -0.043 0.000 0.941 106 F CB 1.127 40.106 39.000 -0.035 0.000 1.349 106 F HN 0.326 nan 8.300 nan 0.000 0.464 107 D N 1.773 122.292 120.400 0.198 0.000 2.210 107 D HA 0.501 5.141 4.640 -0.001 0.000 0.249 107 D C -1.112 175.320 176.300 0.220 0.000 1.078 107 D CA -0.001 54.060 54.000 0.102 0.000 0.875 107 D CB 2.158 42.964 40.800 0.010 0.000 1.175 107 D HN 0.741 nan 8.370 nan 0.000 0.440 108 L N 1.149 122.467 121.223 0.157 0.000 2.349 108 L HA 0.444 4.784 4.340 -0.001 0.000 0.278 108 L C -0.939 175.975 176.870 0.074 0.000 0.996 108 L CA -0.291 54.636 54.840 0.146 0.000 0.825 108 L CB 1.200 43.376 42.059 0.195 0.000 1.243 108 L HN 0.182 nan 8.230 nan 0.000 0.412 109 S N 3.747 119.469 115.700 0.037 0.000 2.498 109 S HA 0.781 5.251 4.470 -0.001 0.000 0.317 109 S C 0.032 174.635 174.600 0.004 0.000 1.090 109 S CA -0.213 58.004 58.200 0.028 0.000 1.089 109 S CB 1.722 64.936 63.200 0.025 0.000 0.997 109 S HN 0.725 nan 8.310 nan 0.000 0.470 110 A N 2.472 125.319 122.820 0.045 0.000 3.019 110 A HA 0.660 4.979 4.320 -0.001 0.000 0.202 110 A C 0.814 178.465 177.584 0.112 0.000 0.924 110 A CA 0.019 52.095 52.037 0.065 0.000 1.156 110 A CB -0.700 18.359 19.000 0.098 0.000 1.265 110 A HN 1.493 nan 8.150 nan 0.000 0.526 111 G N -0.255 108.586 108.800 0.069 0.000 2.596 111 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.295 111 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.295 111 G C 1.262 176.185 174.900 0.038 0.000 1.240 111 G CA 0.507 45.642 45.100 0.058 0.000 0.985 111 G HN 1.028 nan 8.290 nan 0.000 0.555 112 C N 1.395 120.685 119.300 -0.017 0.000 2.446 112 C HA 0.344 4.804 4.460 -0.001 0.000 0.279 112 C C 3.350 178.301 174.990 -0.065 0.000 1.366 112 C CA 1.708 60.599 59.018 -0.211 0.000 1.763 112 C CB -1.508 25.850 27.740 -0.636 0.000 1.929 112 C HN 1.110 nan 8.230 nan 0.000 0.509 113 A N 0.727 123.601 122.820 0.090 0.000 2.206 113 A HA 0.250 4.569 4.320 -0.001 0.000 0.211 113 A C 2.260 179.995 177.584 0.252 0.000 1.158 113 A CA 1.253 53.392 52.037 0.170 0.000 0.761 113 A CB -0.747 18.397 19.000 0.240 0.000 0.801 113 A HN 0.538 nan 8.150 nan 0.000 0.473 114 G N -0.514 108.432 108.800 0.244 0.000 2.469 114 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.220 114 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.220 114 G C 1.351 176.396 174.900 0.242 0.000 1.136 114 G CA 1.250 46.503 45.100 0.255 0.000 0.759 114 G HN 0.534 nan 8.290 nan 0.000 0.562 115 F N 2.238 122.237 119.950 0.081 0.000 2.113 115 F HA 0.075 4.601 4.527 -0.000 0.000 0.297 115 F C 2.596 178.433 175.800 0.062 0.000 1.103 115 F CA 1.624 59.660 58.000 0.059 0.000 1.248 115 F CB -0.515 38.508 39.000 0.037 0.000 0.999 115 F HN 0.110 nan 8.300 nan 0.000 0.475 116 G N -1.008 107.830 108.800 0.062 0.000 2.446 116 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 116 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 116 G C 1.461 176.289 174.900 -0.119 0.000 1.168 116 G CA 1.086 46.141 45.100 -0.076 0.000 0.771 116 G HN 0.420 nan 8.290 nan 0.000 0.551 117 Y N 1.268 121.560 120.300 -0.013 0.000 2.181 117 Y HA 0.000 4.550 4.550 -0.001 0.000 0.288 117 Y C 3.134 179.011 175.900 -0.038 0.000 1.146 117 Y CA 0.895 58.988 58.100 -0.011 0.000 1.164 117 Y CB -0.506 37.963 38.460 0.016 0.000 0.982 117 Y HN 0.269 nan 8.280 nan 0.000 0.515 118 A N -0.533 122.336 122.820 0.081 0.000 1.968 118 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 118 A C 2.303 179.803 177.584 -0.139 0.000 1.169 118 A CA 1.065 53.093 52.037 -0.013 0.000 0.638 118 A CB -0.895 18.077 19.000 -0.047 0.000 0.812 118 A HN 0.487 nan 8.150 nan 0.000 0.446 119 L N -0.652 120.388 121.223 -0.305 0.000 2.027 119 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 119 L C 2.625 179.418 176.870 -0.130 0.000 1.074 119 L CA 1.537 56.188 54.840 -0.317 0.000 0.745 119 L CB -0.763 41.010 42.059 -0.477 0.000 0.898 119 L HN 0.470 nan 8.230 nan 0.000 0.433 120 G N -0.850 107.905 108.800 -0.075 0.000 2.446 120 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 120 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 120 G C 1.653 176.569 174.900 0.026 0.000 1.168 120 G CA 0.799 45.894 45.100 -0.008 0.000 0.771 120 G HN 0.546 nan 8.290 nan 0.000 0.551 121 A N 1.090 123.943 122.820 0.056 0.000 1.902 121 A HA 0.281 4.601 4.320 -0.001 0.000 0.217 121 A C 2.813 180.435 177.584 0.064 0.000 1.181 121 A CA 2.253 54.344 52.037 0.090 0.000 0.623 121 A CB -0.754 18.346 19.000 0.168 0.000 0.818 121 A HN 0.773 nan 8.150 nan 0.000 0.443 122 A N -0.090 122.739 122.820 0.014 0.000 1.877 122 A HA 0.174 4.494 4.320 -0.001 0.000 0.216 122 A C 2.527 180.108 177.584 -0.004 0.000 1.186 122 A CA 2.094 54.123 52.037 -0.013 0.000 0.620 122 A CB -1.084 17.880 19.000 -0.061 0.000 0.822 122 A HN 1.062 nan 8.150 nan 0.000 0.443 123 A N -0.018 122.796 122.820 -0.010 0.000 1.902 123 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 123 A C 1.771 179.362 177.584 0.012 0.000 1.181 123 A CA 1.940 53.977 52.037 -0.000 0.000 0.623 123 A CB -0.593 18.405 19.000 -0.003 0.000 0.818 123 A HN 0.470 nan 8.150 nan 0.000 0.443 124 D N -0.864 119.549 120.400 0.021 0.000 2.144 124 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 124 D C 1.900 178.217 176.300 0.028 0.000 0.978 124 D CA 1.500 55.516 54.000 0.027 0.000 0.833 124 D CB -0.321 40.499 40.800 0.035 0.000 0.961 124 D HN 0.570 nan 8.370 nan 0.000 0.470 125 M N 0.028 119.649 119.600 0.035 0.000 2.175 125 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 125 M C 1.922 178.236 176.300 0.023 0.000 1.063 125 M CA 1.156 56.479 55.300 0.038 0.000 1.119 125 M CB 0.102 32.736 32.600 0.058 0.000 1.377 125 M HN -0.098 nan 8.290 nan 0.000 0.415 126 I N -0.133 120.446 120.570 0.015 0.000 2.202 126 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 126 I C 2.423 178.545 176.117 0.008 0.000 1.091 126 I CA 1.205 62.510 61.300 0.008 0.000 1.368 126 I CB -0.399 37.603 38.000 0.003 0.000 1.058 126 I HN 0.277 nan 8.210 nan 0.000 0.410 127 R N 0.526 121.032 120.500 0.011 0.000 2.148 127 R HA -0.071 4.268 4.340 -0.001 0.000 0.227 127 R C 2.208 178.515 176.300 0.011 0.000 1.103 127 R CA 1.258 57.364 56.100 0.010 0.000 0.983 127 R CB -0.509 29.799 30.300 0.013 0.000 0.874 127 R HN 0.422 nan 8.270 nan 0.000 0.451 128 G N -0.638 108.170 108.800 0.013 0.000 2.744 128 G HA2 0.066 4.026 3.960 -0.001 0.000 0.211 128 G HA3 0.066 4.026 3.960 -0.001 0.000 0.211 128 G C 0.918 175.825 174.900 0.011 0.000 1.143 128 G CA 0.538 45.645 45.100 0.013 0.000 0.788 128 G HN 0.464 nan 8.290 nan 0.000 0.534 129 G N -1.130 107.675 108.800 0.010 0.000 2.157 129 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.248 129 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.248 129 G C 1.224 176.130 174.900 0.010 0.000 0.979 129 G CA 0.522 45.627 45.100 0.008 0.000 0.650 129 G HN 1.046 nan 8.290 nan 0.000 0.529 130 G N -0.465 108.343 108.800 0.015 0.000 2.650 130 G HA2 0.596 4.555 3.960 -0.001 0.000 0.214 130 G HA3 0.596 4.555 3.960 -0.001 0.000 0.214 130 G C 0.627 175.537 174.900 0.017 0.000 1.136 130 G CA 2.010 47.121 45.100 0.019 0.000 0.789 130 G HN 1.940 nan 8.290 nan 0.000 0.536 131 A N -2.296 120.531 122.820 0.011 0.000 2.597 131 A HA 0.750 5.069 4.320 -0.001 0.000 0.292 131 A C 0.293 177.877 177.584 0.001 0.000 1.057 131 A CA 0.382 52.422 52.037 0.005 0.000 0.674 131 A CB 0.399 19.400 19.000 0.002 0.000 1.278 131 A HN 0.784 nan 8.150 nan 0.000 0.416 132 A N -0.248 122.571 122.820 -0.003 0.000 1.984 132 A HA 0.593 4.913 4.320 -0.001 0.000 0.203 132 A C 0.751 178.332 177.584 -0.006 0.000 1.292 132 A CA 1.636 53.671 52.037 -0.004 0.000 0.782 132 A CB 0.136 19.133 19.000 -0.005 0.000 0.924 132 A HN 1.176 nan 8.150 nan 0.000 0.475 133 T N 0.209 114.758 114.554 -0.009 0.000 2.916 133 T HA 0.671 5.020 4.350 -0.001 0.000 0.298 133 T C -0.795 173.894 174.700 -0.017 0.000 1.031 133 T CA -0.141 61.953 62.100 -0.010 0.000 0.993 133 T CB 1.530 70.393 68.868 -0.008 0.000 1.045 133 T HN 0.244 nan 8.240 nan 0.000 0.454 134 M N 2.576 122.163 119.600 -0.021 0.000 2.501 134 M HA 0.518 4.997 4.480 -0.001 0.000 0.293 134 M C -1.406 174.873 176.300 -0.034 0.000 1.192 134 M CA -0.829 54.449 55.300 -0.037 0.000 0.886 134 M CB 2.553 35.123 32.600 -0.049 0.000 1.710 134 M HN 0.348 nan 8.290 nan 0.000 0.457 135 L N 2.127 123.322 121.223 -0.047 0.000 2.307 135 L HA 0.634 4.973 4.340 -0.001 0.000 0.282 135 L C -0.971 175.866 176.870 -0.054 0.000 1.051 135 L CA -0.773 54.047 54.840 -0.034 0.000 0.804 135 L CB 1.552 43.591 42.059 -0.034 0.000 1.197 135 L HN 0.373 nan 8.230 nan 0.000 0.431 136 V N 4.497 124.402 119.914 -0.015 0.000 2.443 136 V HA 0.386 4.505 4.120 -0.001 0.000 0.293 136 V C -0.588 175.570 176.094 0.107 0.000 1.021 136 V CA -0.603 61.690 62.300 -0.013 0.000 0.848 136 V CB 2.215 33.985 31.823 -0.088 0.000 0.998 136 V HN 0.435 nan 8.190 nan 0.000 0.424 137 V N 4.999 124.964 119.914 0.085 0.000 2.444 137 V HA 0.850 4.970 4.120 -0.001 0.000 0.294 137 V C 0.444 176.621 176.094 0.138 0.000 1.022 137 V CA -0.022 62.348 62.300 0.115 0.000 0.850 137 V CB 1.708 33.556 31.823 0.041 0.000 0.992 137 V HN 0.917 nan 8.190 nan 0.000 0.426 138 G N 3.676 112.585 108.800 0.181 0.000 2.325 138 G HA2 0.543 4.502 3.960 -0.001 0.000 0.298 138 G HA3 0.543 4.502 3.960 -0.001 0.000 0.298 138 G C -0.318 174.613 174.900 0.052 0.000 1.134 138 G CA -0.068 45.107 45.100 0.126 0.000 0.876 138 G HN 0.896 nan 8.290 nan 0.000 0.452 139 T N 0.835 115.412 114.554 0.037 0.000 2.912 139 T HA 0.602 4.951 4.350 -0.001 0.000 0.299 139 T C -1.495 173.210 174.700 0.008 0.000 1.052 139 T CA -0.545 61.571 62.100 0.026 0.000 0.996 139 T CB 2.075 70.952 68.868 0.016 0.000 1.070 139 T HN 0.473 nan 8.240 nan 0.000 0.465 140 E N 2.030 122.240 120.200 0.017 0.000 2.311 140 E HA 0.358 4.707 4.350 -0.001 0.000 0.281 140 E C -1.456 175.156 176.600 0.020 0.000 0.905 140 E CA -0.488 55.912 56.400 0.001 0.000 0.778 140 E CB 1.508 31.219 29.700 0.018 0.000 1.240 140 E HN 0.482 nan 8.360 nan 0.000 0.410 141 K N 5.351 125.749 120.400 -0.003 0.000 2.499 141 K HA 0.305 4.625 4.320 -0.001 0.000 0.215 141 K C 0.101 176.755 176.600 0.090 0.000 1.041 141 K CA -0.067 56.251 56.287 0.051 0.000 1.031 141 K CB 0.220 32.776 32.500 0.092 0.000 1.479 141 K HN 0.593 nan 8.250 nan 0.000 0.518 142 L N 1.184 122.428 121.223 0.035 0.000 2.270 142 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 142 L C 2.165 179.003 176.870 -0.053 0.000 1.104 142 L CA 0.642 55.489 54.840 0.012 0.000 0.804 142 L CB -0.081 41.980 42.059 0.003 0.000 0.937 142 L HN 0.562 nan 8.230 nan 0.000 0.450 143 S N 0.413 115.981 115.700 -0.219 0.000 2.374 143 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 143 S C -0.544 173.898 174.600 -0.264 0.000 1.037 143 S CA 1.111 58.991 58.200 -0.533 0.000 1.024 143 S CB -1.945 60.473 63.200 -1.303 0.000 0.861 143 S HN 0.278 nan 8.310 nan 0.000 0.456 144 P HA 0.053 nan 4.420 nan 0.000 0.233 144 P C 1.409 178.690 177.300 -0.033 0.000 1.167 144 P CA 1.352 64.402 63.100 -0.084 0.000 0.770 144 P CB -0.413 31.211 31.700 -0.127 0.000 0.837 145 T N -4.008 110.552 114.554 0.011 0.000 3.107 145 T HA 0.170 4.520 4.350 -0.001 0.000 0.249 145 T C 0.631 175.441 174.700 0.184 0.000 1.096 145 T CA -0.082 62.057 62.100 0.065 0.000 1.012 145 T CB -0.750 68.140 68.868 0.037 0.000 0.977 145 T HN -0.063 nan 8.240 nan 0.000 0.527 146 I N 2.796 123.436 120.570 0.117 0.000 2.371 146 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 146 I C -0.057 175.995 176.117 -0.108 0.000 1.028 146 I CA -0.677 60.659 61.300 0.060 0.000 1.345 146 I CB 0.853 38.885 38.000 0.053 0.000 1.407 146 I HN 0.063 nan 8.210 nan 0.000 0.501 147 D N 7.558 127.715 120.400 -0.404 0.000 2.374 147 D HA 0.089 4.729 4.640 -0.001 0.000 0.240 147 D C 0.927 176.986 176.300 -0.401 0.000 1.229 147 D CA -0.204 53.254 54.000 -0.903 0.000 0.895 147 D CB 0.846 41.054 40.800 -0.987 0.000 1.046 147 D HN 0.340 nan 8.370 nan 0.000 0.498 148 M N 3.113 122.483 119.600 -0.384 0.000 2.629 148 M HA -0.142 4.338 4.480 -0.001 0.000 0.257 148 M C 0.550 176.622 176.300 -0.380 0.000 1.071 148 M CA 0.847 55.950 55.300 -0.328 0.000 1.077 148 M CB -0.590 31.796 32.600 -0.356 0.000 1.423 148 M HN 0.552 nan 8.290 nan 0.000 0.508 149 Y N -1.043 119.168 120.300 -0.149 0.000 2.462 149 Y HA 0.083 4.633 4.550 -0.001 0.000 0.261 149 Y C 0.842 176.690 175.900 -0.085 0.000 1.146 149 Y CA -0.541 57.499 58.100 -0.101 0.000 1.283 149 Y CB 0.205 38.603 38.460 -0.103 0.000 1.090 149 Y HN 0.060 nan 8.280 nan 0.000 0.526 150 D N 1.502 121.900 120.400 -0.003 0.000 2.402 150 D HA 0.115 4.755 4.640 -0.001 0.000 0.235 150 D C 1.322 177.629 176.300 0.011 0.000 1.226 150 D CA 0.131 54.130 54.000 -0.003 0.000 0.918 150 D CB 0.597 41.371 40.800 -0.043 0.000 1.043 150 D HN 0.361 nan 8.370 nan 0.000 0.506 151 R N 2.415 122.958 120.500 0.073 0.000 2.339 151 R HA 0.091 4.431 4.340 -0.001 0.000 0.199 151 R C 1.733 178.191 176.300 0.264 0.000 1.018 151 R CA 0.983 57.179 56.100 0.159 0.000 1.036 151 R CB -0.698 29.668 30.300 0.111 0.000 0.899 151 R HN 0.468 nan 8.270 nan 0.000 0.473 152 G N 0.293 109.161 108.800 0.114 0.000 2.662 152 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.212 152 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.212 152 G C 0.988 175.812 174.900 -0.127 0.000 1.141 152 G CA 0.804 45.973 45.100 0.116 0.000 0.797 152 G HN 0.729 nan 8.290 nan 0.000 0.531 153 N N -1.238 117.253 118.700 -0.348 0.000 1.952 153 N HA -0.076 4.664 4.740 -0.001 0.000 0.228 153 N C 1.662 176.812 175.510 -0.601 0.000 1.398 153 N CA 0.635 53.378 53.050 -0.511 0.000 0.817 153 N CB -0.952 37.505 38.487 -0.050 0.000 1.101 153 N HN 0.184 nan 8.380 nan 0.000 0.498 154 C N 0.263 119.280 119.300 -0.472 0.000 2.410 154 C HA 0.082 4.542 4.460 -0.001 0.000 0.281 154 C C 1.898 176.831 174.990 -0.096 0.000 1.318 154 C CA 0.319 59.232 59.018 -0.174 0.000 1.776 154 C CB -2.015 25.687 27.740 -0.062 0.000 1.942 154 C HN 0.437 nan 8.230 nan 0.000 0.508 155 F N -0.309 119.687 119.950 0.077 0.000 2.765 155 F HA 0.481 5.008 4.527 -0.001 0.000 0.302 155 F C 1.672 177.476 175.800 0.006 0.000 1.111 155 F CA -0.610 57.428 58.000 0.063 0.000 1.359 155 F CB -1.011 38.043 39.000 0.090 0.000 1.097 155 F HN 0.143 nan 8.300 nan 0.000 0.577 156 I N -0.743 119.670 120.570 -0.261 0.000 2.512 156 I HA 0.041 4.211 4.170 -0.001 0.000 0.247 156 I C 0.541 176.450 176.117 -0.347 0.000 1.094 156 I CA 0.301 61.376 61.300 -0.375 0.000 1.427 156 I CB -0.081 37.416 38.000 -0.838 0.000 1.149 156 I HN -0.104 nan 8.210 nan 0.000 0.438 157 F N 0.897 120.846 119.950 -0.002 0.000 2.371 157 F HA 0.574 5.100 4.527 -0.001 0.000 0.329 157 F C 0.475 176.352 175.800 0.129 0.000 1.107 157 F CA -0.508 57.501 58.000 0.013 0.000 1.137 157 F CB 0.826 39.813 39.000 -0.022 0.000 1.214 157 F HN -0.047 nan 8.300 nan 0.000 0.536 158 A N 0.824 123.831 122.820 0.312 0.000 2.515 158 A HA 0.644 4.964 4.320 -0.001 0.000 0.299 158 A C -1.917 175.775 177.584 0.180 0.000 1.179 158 A CA -0.911 51.304 52.037 0.296 0.000 0.656 158 A CB 1.306 20.457 19.000 0.253 0.000 1.306 158 A HN 0.550 nan 8.150 nan 0.000 0.459 159 D N -0.787 119.719 120.400 0.177 0.000 2.340 159 D HA 0.750 5.390 4.640 -0.001 0.000 0.240 159 D C 0.112 176.464 176.300 0.086 0.000 1.001 159 D CA 0.767 54.834 54.000 0.111 0.000 0.888 159 D CB 1.848 42.711 40.800 0.105 0.000 1.310 159 D HN 1.393 nan 8.370 nan 0.000 0.474 160 G N -1.045 107.801 108.800 0.076 0.000 2.336 160 G HA2 0.603 4.563 3.960 -0.001 0.000 0.300 160 G HA3 0.603 4.563 3.960 -0.001 0.000 0.300 160 G C -2.001 172.950 174.900 0.085 0.000 1.375 160 G CA -0.201 44.936 45.100 0.061 0.000 0.885 160 G HN 0.647 nan 8.290 nan 0.000 0.599 161 A N -1.083 121.802 122.820 0.108 0.000 2.549 161 A HA 1.127 5.447 4.320 -0.001 0.000 0.297 161 A C -0.291 177.337 177.584 0.072 0.000 1.061 161 A CA 0.310 52.402 52.037 0.093 0.000 0.690 161 A CB 1.593 20.666 19.000 0.122 0.000 1.287 161 A HN 2.614 nan 8.150 nan 0.000 0.402 162 A N 0.221 123.060 122.820 0.030 0.000 2.488 162 A HA 0.916 5.235 4.320 -0.001 0.000 0.298 162 A C -0.448 177.157 177.584 0.034 0.000 1.044 162 A CA 0.145 52.191 52.037 0.015 0.000 0.693 162 A CB 1.263 20.235 19.000 -0.047 0.000 1.272 162 A HN 2.521 nan 8.150 nan 0.000 0.402 163 A N 0.922 123.777 122.820 0.059 0.000 2.374 163 A HA 0.859 5.179 4.320 -0.001 0.000 0.317 163 A C -0.222 177.429 177.584 0.112 0.000 1.094 163 A CA -0.149 51.945 52.037 0.096 0.000 0.765 163 A CB 1.317 20.353 19.000 0.060 0.000 1.268 163 A HN 2.214 nan 8.150 nan 0.000 0.438 164 V N -0.300 119.711 119.914 0.161 0.000 2.715 164 V HA 0.816 4.936 4.120 -0.001 0.000 0.310 164 V C -0.387 175.753 176.094 0.077 0.000 1.054 164 V CA -0.816 61.566 62.300 0.137 0.000 0.928 164 V CB 1.352 33.308 31.823 0.221 0.000 1.007 164 V HN 0.627 nan 8.190 nan 0.000 0.437 165 V N 4.108 124.055 119.914 0.055 0.000 2.407 165 V HA 0.461 4.581 4.120 -0.001 0.000 0.278 165 V C 0.043 176.153 176.094 0.027 0.000 1.037 165 V CA -0.321 61.996 62.300 0.029 0.000 0.900 165 V CB 1.449 33.285 31.823 0.022 0.000 0.983 165 V HN 0.779 nan 8.190 nan 0.000 0.459 166 V N 4.446 124.366 119.914 0.009 0.000 2.398 166 V HA 0.949 5.069 4.120 -0.001 0.000 0.286 166 V C 0.577 176.672 176.094 0.001 0.000 1.026 166 V CA 0.027 62.330 62.300 0.004 0.000 0.868 166 V CB 1.145 32.960 31.823 -0.013 0.000 0.982 166 V HN 1.034 nan 8.190 nan 0.000 0.443 167 G N 2.780 111.584 108.800 0.006 0.000 2.645 167 G HA2 0.531 4.490 3.960 -0.001 0.000 0.292 167 G HA3 0.531 4.490 3.960 -0.001 0.000 0.292 167 G C -1.210 173.692 174.900 0.003 0.000 1.415 167 G CA -0.688 44.413 45.100 0.002 0.000 0.785 167 G HN 0.668 nan 8.290 nan 0.000 0.483 168 E N -0.295 119.903 120.200 -0.003 0.000 2.414 168 E HA 0.415 4.765 4.350 -0.001 0.000 0.263 168 E C 0.193 176.786 176.600 -0.011 0.000 1.000 168 E CA 0.208 56.602 56.400 -0.009 0.000 0.914 168 E CB 0.413 30.103 29.700 -0.017 0.000 0.948 168 E HN 0.573 nan 8.360 nan 0.000 0.444 169 T N 1.347 115.892 114.554 -0.015 0.000 2.906 169 T HA 0.362 4.712 4.350 -0.001 0.000 0.295 169 T C -2.099 172.552 174.700 -0.082 0.000 1.075 169 T CA -1.682 60.406 62.100 -0.019 0.000 1.005 169 T CB 1.435 70.319 68.868 0.026 0.000 1.136 169 T HN 0.226 nan 8.240 nan 0.000 0.498 170 P HA 0.110 nan 4.420 nan 0.000 0.216 170 P C -0.389 176.512 177.300 -0.666 0.000 1.150 170 P CA 1.023 63.862 63.100 -0.434 0.000 0.837 170 P CB -0.035 31.365 31.700 -0.500 0.000 0.786 171 F N -2.663 117.294 119.950 0.011 0.000 2.593 171 F HA 0.434 4.962 4.527 0.001 0.000 0.320 171 F C 0.569 176.377 175.800 0.012 0.000 1.060 171 F CA -1.529 56.477 58.000 0.011 0.000 0.940 171 F CB 0.709 39.716 39.000 0.011 0.000 1.268 171 F HN -0.472 nan 8.300 nan 0.000 0.475 172 Q N 0.970 120.898 119.800 0.212 0.000 2.247 172 Q HA 0.269 4.609 4.340 -0.001 0.000 0.288 172 Q C 0.579 176.645 176.000 0.111 0.000 1.079 172 Q CA 0.694 56.569 55.803 0.120 0.000 0.932 172 Q CB 0.893 29.688 28.738 0.094 0.000 1.133 172 Q HN 0.813 nan 8.270 nan 0.000 0.377 173 G N 3.801 112.651 108.800 0.083 0.000 3.079 173 G HA2 0.284 4.243 3.960 -0.001 0.000 0.233 173 G HA3 0.284 4.243 3.960 -0.001 0.000 0.233 173 G C -0.079 174.856 174.900 0.058 0.000 1.062 173 G CA -0.134 45.011 45.100 0.075 0.000 0.809 173 G HN 0.555 nan 8.290 nan 0.000 0.535 174 I N 1.151 121.750 120.570 0.049 0.000 2.512 174 I HA 0.441 4.611 4.170 -0.001 0.000 0.287 174 I C 0.640 176.779 176.117 0.036 0.000 1.069 174 I CA -0.992 60.332 61.300 0.040 0.000 1.056 174 I CB 2.157 40.173 38.000 0.026 0.000 1.229 174 I HN 0.033 nan 8.210 nan 0.000 0.429 175 G N 5.639 114.460 108.800 0.036 0.000 2.621 175 G HA2 0.508 4.468 3.960 -0.001 0.000 0.271 175 G HA3 0.508 4.468 3.960 -0.001 0.000 0.271 175 G C -2.688 172.228 174.900 0.028 0.000 1.236 175 G CA -1.119 44.001 45.100 0.033 0.000 0.958 175 G HN 0.299 nan 8.290 nan 0.000 0.512 176 P HA 0.186 nan 4.420 nan 0.000 0.268 176 P C 0.037 177.352 177.300 0.026 0.000 1.205 176 P CA 0.057 63.173 63.100 0.026 0.000 0.771 176 P CB 0.512 32.228 31.700 0.028 0.000 0.858 177 T N 2.076 116.642 114.554 0.021 0.000 2.870 177 T HA 0.208 4.558 4.350 -0.001 0.000 0.300 177 T C 0.201 174.914 174.700 0.022 0.000 0.989 177 T CA -0.180 61.924 62.100 0.008 0.000 1.139 177 T CB 0.158 69.022 68.868 -0.008 0.000 0.920 177 T HN 0.046 nan 8.240 nan 0.000 0.537 178 V N 3.037 122.971 119.914 0.033 0.000 2.357 178 V HA 0.741 4.861 4.120 -0.001 0.000 0.284 178 V C 0.173 176.326 176.094 0.099 0.000 1.018 178 V CA -0.521 61.827 62.300 0.080 0.000 0.841 178 V CB 0.802 32.685 31.823 0.100 0.000 0.991 178 V HN 1.139 nan 8.190 nan 0.000 0.437 179 A N 3.821 126.673 122.820 0.054 0.000 2.566 179 A HA 1.067 5.387 4.320 -0.001 0.000 0.292 179 A C -0.126 177.267 177.584 -0.318 0.000 1.112 179 A CA -0.052 51.879 52.037 -0.176 0.000 0.707 179 A CB 2.250 21.070 19.000 -0.299 0.000 1.302 179 A HN 1.367 nan 8.150 nan 0.000 0.409 180 G N -0.912 107.335 108.800 -0.922 0.000 2.428 180 G HA2 0.636 4.596 3.960 -0.001 0.000 0.304 180 G HA3 0.636 4.596 3.960 -0.001 0.000 0.304 180 G C -1.085 173.441 174.900 -0.623 0.000 1.303 180 G CA 0.313 44.980 45.100 -0.721 0.000 0.825 180 G HN 1.381 nan 8.290 nan 0.000 0.484 181 S N -0.909 114.721 115.700 -0.118 0.000 2.638 181 S HA 0.704 5.174 4.470 -0.001 0.000 0.274 181 S C -2.029 172.695 174.600 0.207 0.000 1.157 181 S CA -0.637 57.607 58.200 0.072 0.000 0.826 181 S CB 2.325 65.542 63.200 0.028 0.000 1.139 181 S HN 0.719 nan 8.310 nan 0.000 0.474 182 D N 0.401 120.866 120.400 0.108 0.000 2.346 182 D HA 0.393 5.033 4.640 -0.001 0.000 0.255 182 D C 0.912 177.180 176.300 -0.052 0.000 1.276 182 D CA -0.417 53.605 54.000 0.037 0.000 0.941 182 D CB 0.668 41.475 40.800 0.011 0.000 1.199 182 D HN 0.659 nan 8.370 nan 0.000 0.537 183 G N 1.981 110.772 108.800 -0.015 0.000 2.509 183 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 183 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 183 G C 1.127 176.007 174.900 -0.033 0.000 1.124 183 G CA 0.312 45.395 45.100 -0.028 0.000 0.776 183 G HN 0.478 nan 8.290 nan 0.000 0.547 184 E N -0.032 120.153 120.200 -0.024 0.000 2.274 184 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 184 E C 1.528 178.105 176.600 -0.039 0.000 0.996 184 E CA 0.463 56.851 56.400 -0.019 0.000 0.840 184 E CB 0.067 29.768 29.700 0.001 0.000 0.772 184 E HN 0.525 nan 8.360 nan 0.000 0.491 185 Q N -0.399 119.352 119.800 -0.082 0.000 2.237 185 Q HA 0.283 4.623 4.340 -0.001 0.000 0.252 185 Q C 1.139 177.068 176.000 -0.119 0.000 0.877 185 Q CA -0.217 55.519 55.803 -0.111 0.000 1.011 185 Q CB 1.034 29.658 28.738 -0.190 0.000 1.118 185 Q HN 0.128 nan 8.270 nan 0.000 0.458 186 A N 0.950 123.722 122.820 -0.080 0.000 1.972 186 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 186 A C 1.468 179.026 177.584 -0.043 0.000 1.169 186 A CA 1.408 53.407 52.037 -0.063 0.000 0.635 186 A CB -0.012 18.963 19.000 -0.043 0.000 0.810 186 A HN 0.250 nan 8.150 nan 0.000 0.446 187 D N -0.202 120.179 120.400 -0.033 0.000 2.363 187 D HA 0.132 4.772 4.640 -0.001 0.000 0.220 187 D C 1.994 178.294 176.300 -0.000 0.000 0.994 187 D CA 0.903 54.894 54.000 -0.015 0.000 0.890 187 D CB -0.110 40.684 40.800 -0.009 0.000 0.906 187 D HN 0.449 nan 8.370 nan 0.000 0.530 188 A N 0.310 123.122 122.820 -0.012 0.000 1.933 188 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 188 A C 1.135 178.761 177.584 0.070 0.000 1.175 188 A CA 0.792 52.837 52.037 0.014 0.000 0.628 188 A CB -0.002 18.978 19.000 -0.034 0.000 0.814 188 A HN 0.219 nan 8.150 nan 0.000 0.444 189 I N -0.300 120.310 120.570 0.066 0.000 2.478 189 I HA 0.437 4.607 4.170 -0.001 0.000 0.287 189 I C -0.398 175.747 176.117 0.047 0.000 1.042 189 I CA -0.650 60.720 61.300 0.116 0.000 1.067 189 I CB 1.828 39.953 38.000 0.208 0.000 1.233 189 I HN 0.448 nan 8.210 nan 0.000 0.431 190 R N 4.529 125.042 120.500 0.023 0.000 2.663 190 R HA 0.409 4.749 4.340 -0.001 0.000 0.267 190 R C -1.619 174.644 176.300 -0.062 0.000 1.038 190 R CA -0.969 55.117 56.100 -0.024 0.000 0.886 190 R CB 1.798 32.083 30.300 -0.025 0.000 1.249 190 R HN 0.588 nan 8.270 nan 0.000 0.463 191 Q N 1.656 121.391 119.800 -0.108 0.000 2.296 191 Q HA 0.042 4.381 4.340 -0.001 0.000 0.262 191 Q C -0.000 175.892 176.000 -0.179 0.000 0.981 191 Q CA -0.102 55.587 55.803 -0.191 0.000 0.905 191 Q CB 1.126 29.687 28.738 -0.296 0.000 1.186 191 Q HN 0.726 nan 8.270 nan 0.000 0.399 192 D N 4.327 124.629 120.400 -0.164 0.000 2.234 192 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 192 D C 0.249 176.465 176.300 -0.140 0.000 0.962 192 D CA 0.849 54.782 54.000 -0.111 0.000 0.855 192 D CB 0.166 40.936 40.800 -0.051 0.000 0.951 192 D HN 0.467 nan 8.370 nan 0.000 0.500 193 I N 1.554 121.983 120.570 -0.235 0.000 2.447 193 I HA 0.175 4.345 4.170 -0.001 0.000 0.287 193 I C -0.732 175.190 176.117 -0.324 0.000 1.023 193 I CA -1.297 59.874 61.300 -0.214 0.000 1.083 193 I CB 1.922 39.816 38.000 -0.178 0.000 1.245 193 I HN -0.128 nan 8.210 nan 0.000 0.434 194 D N 3.466 123.746 120.400 -0.200 0.000 2.382 194 D HA -0.019 4.620 4.640 -0.001 0.000 0.240 194 D C 0.598 176.840 176.300 -0.097 0.000 1.146 194 D CA -0.180 53.699 54.000 -0.201 0.000 0.897 194 D CB 0.812 41.576 40.800 -0.061 0.000 1.197 194 D HN 0.480 nan 8.370 nan 0.000 0.432 195 W N 0.857 122.191 121.300 0.056 0.000 2.350 195 W HA -0.111 4.549 4.660 -0.001 0.000 0.289 195 W C 1.776 178.380 176.519 0.140 0.000 1.215 195 W CA -0.392 57.027 57.345 0.122 0.000 1.236 195 W CB -0.134 29.374 29.460 0.080 0.000 1.130 195 W HN 0.422 nan 8.180 nan 0.000 0.541 196 I N -0.155 120.585 120.570 0.282 0.000 2.333 196 I HA -0.187 3.983 4.170 -0.001 0.000 0.246 196 I C 2.170 178.355 176.117 0.112 0.000 1.106 196 I CA 1.477 62.874 61.300 0.162 0.000 1.411 196 I CB -1.626 36.438 38.000 0.108 0.000 1.082 196 I HN -0.069 nan 8.210 nan 0.000 0.420 197 T N 1.501 116.117 114.554 0.103 0.000 2.720 197 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 197 T C 1.752 176.517 174.700 0.108 0.000 1.037 197 T CA 1.420 63.565 62.100 0.075 0.000 1.144 197 T CB -0.536 68.362 68.868 0.051 0.000 0.864 197 T HN 0.237 nan 8.240 nan 0.000 0.444 198 F N 2.471 122.427 119.950 0.010 0.000 2.134 198 F HA -0.002 4.525 4.527 -0.001 0.000 0.299 198 F C 2.424 178.253 175.800 0.048 0.000 1.097 198 F CA 0.880 58.892 58.000 0.021 0.000 1.264 198 F CB -0.832 38.188 39.000 0.034 0.000 1.001 198 F HN 0.146 nan 8.300 nan 0.000 0.479 199 A N -0.068 122.688 122.820 -0.107 0.000 2.019 199 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 199 A C 2.100 179.573 177.584 -0.184 0.000 1.164 199 A CA 1.519 53.429 52.037 -0.213 0.000 0.644 199 A CB -0.663 18.320 19.000 -0.028 0.000 0.805 199 A HN 0.589 nan 8.150 nan 0.000 0.449 200 Q N -1.451 118.285 119.800 -0.107 0.000 2.311 200 Q HA -0.058 4.282 4.340 -0.001 0.000 0.203 200 Q C 1.139 177.079 176.000 -0.101 0.000 0.954 200 Q CA 1.267 57.022 55.803 -0.079 0.000 0.885 200 Q CB 0.063 28.781 28.738 -0.033 0.000 0.963 200 Q HN 0.754 nan 8.270 nan 0.000 0.471 201 N N -0.132 118.479 118.700 -0.148 0.000 2.946 201 N HA 0.061 4.800 4.740 -0.001 0.000 0.245 201 N C -0.838 174.537 175.510 -0.225 0.000 1.492 201 N CA 0.151 53.123 53.050 -0.130 0.000 1.365 201 N CB 0.574 39.033 38.487 -0.046 0.000 0.872 201 N HN 0.030 nan 8.380 nan 0.000 0.966 202 R N -0.283 120.174 120.500 -0.071 0.000 2.836 202 R HA 0.735 5.075 4.340 -0.001 0.000 0.269 202 R C -2.846 172.984 176.300 -0.782 0.000 1.010 202 R CA -1.620 54.148 56.100 -0.554 0.000 0.930 202 R CB 1.090 31.011 30.300 -0.631 0.000 1.218 202 R HN 0.092 nan 8.270 nan 0.000 0.473 203 P HA 0.277 nan 4.420 nan 0.000 0.275 203 P C -1.328 175.407 177.300 -0.942 0.000 1.227 203 P CA -0.176 62.410 63.100 -0.856 0.000 0.781 203 P CB 0.348 31.386 31.700 -1.103 0.000 0.906 204 F N -0.324 119.464 119.950 -0.271 0.000 2.643 204 F HA 0.356 4.883 4.527 -0.001 0.000 0.314 204 F C -0.094 175.607 175.800 -0.166 0.000 1.096 204 F CA -1.202 56.689 58.000 -0.182 0.000 0.953 204 F CB 1.188 40.126 39.000 -0.103 0.000 1.345 204 F HN -0.012 nan 8.300 nan 0.000 0.468 205 V N 4.024 123.987 119.914 0.082 0.000 2.572 205 V HA 0.418 4.538 4.120 -0.001 0.000 0.291 205 V C -0.507 175.618 176.094 0.053 0.000 1.039 205 V CA -0.156 62.127 62.300 -0.028 0.000 1.055 205 V CB 0.225 31.915 31.823 -0.221 0.000 0.969 205 V HN 0.548 nan 8.190 nan 0.000 0.482 206 R N 5.573 126.102 120.500 0.048 0.000 2.740 206 R HA 0.661 5.001 4.340 -0.001 0.000 0.282 206 R C -1.269 175.108 176.300 0.128 0.000 0.969 206 R CA -0.813 55.339 56.100 0.086 0.000 0.918 206 R CB 1.812 32.147 30.300 0.057 0.000 1.175 206 R HN 0.662 nan 8.270 nan 0.000 0.464 207 L N 1.227 122.546 121.223 0.161 0.000 2.438 207 L HA 0.396 4.736 4.340 -0.001 0.000 0.270 207 L C -0.771 176.192 176.870 0.155 0.000 0.972 207 L CA -0.249 54.717 54.840 0.210 0.000 0.831 207 L CB 1.995 44.242 42.059 0.315 0.000 1.273 207 L HN 0.393 nan 8.230 nan 0.000 0.405 208 E N 4.237 124.519 120.200 0.137 0.000 1.932 208 E HA 0.273 4.623 4.350 -0.001 0.000 0.259 208 E C 1.021 177.695 176.600 0.123 0.000 1.099 208 E CA 0.286 56.750 56.400 0.108 0.000 0.970 208 E CB 1.053 30.799 29.700 0.077 0.000 1.143 208 E HN 0.913 nan 8.360 nan 0.000 0.441 209 G N 4.027 112.908 108.800 0.135 0.000 2.586 209 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 209 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 209 G C -0.853 174.124 174.900 0.128 0.000 1.216 209 G CA 0.569 45.757 45.100 0.146 0.000 0.786 209 G HN 0.388 nan 8.290 nan 0.000 0.583 210 P HA -0.099 nan 4.420 nan 0.000 0.216 210 P C 2.211 179.592 177.300 0.134 0.000 1.153 210 P CA 2.196 65.345 63.100 0.081 0.000 0.858 210 P CB -0.251 31.478 31.700 0.048 0.000 0.789 211 A N -0.756 122.132 122.820 0.113 0.000 1.908 211 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 211 A C 2.347 180.012 177.584 0.134 0.000 1.181 211 A CA 1.984 54.090 52.037 0.114 0.000 0.627 211 A CB -1.685 17.361 19.000 0.077 0.000 0.818 211 A HN 0.058 nan 8.150 nan 0.000 0.445 212 V N -1.424 118.559 119.914 0.115 0.000 2.358 212 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 212 V C 2.235 178.361 176.094 0.055 0.000 1.047 212 V CA 1.920 64.278 62.300 0.096 0.000 1.035 212 V CB -0.956 30.862 31.823 -0.007 0.000 0.658 212 V HN 0.614 nan 8.190 nan 0.000 0.452 213 F N 1.161 121.050 119.950 -0.101 0.000 2.069 213 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 213 F C 2.631 178.241 175.800 -0.317 0.000 1.113 213 F CA 2.088 59.975 58.000 -0.189 0.000 1.214 213 F CB -0.183 38.734 39.000 -0.139 0.000 0.978 213 F HN -0.072 nan 8.300 nan 0.000 0.474 214 R N -0.896 119.595 120.500 -0.016 0.000 2.083 214 R HA -0.237 4.103 4.340 -0.001 0.000 0.237 214 R C 1.999 178.138 176.300 -0.268 0.000 1.137 214 R CA 2.299 58.251 56.100 -0.247 0.000 0.951 214 R CB -1.082 29.302 30.300 0.141 0.000 0.851 214 R HN 0.587 nan 8.270 nan 0.000 0.434 215 W N 0.707 121.892 121.300 -0.191 0.000 2.332 215 W HA -0.205 4.454 4.660 -0.001 0.000 0.321 215 W C 2.169 178.521 176.519 -0.278 0.000 1.219 215 W CA 2.071 59.331 57.345 -0.142 0.000 1.277 215 W CB -0.653 28.771 29.460 -0.060 0.000 1.161 215 W HN 0.141 nan 8.180 nan 0.000 0.476 216 A N 0.689 123.254 122.820 -0.425 0.000 1.883 216 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 216 A C 2.102 179.158 177.584 -0.879 0.000 1.186 216 A CA 2.853 54.355 52.037 -0.891 0.000 0.624 216 A CB -1.627 16.859 19.000 -0.858 0.000 0.822 216 A HN 0.493 nan 8.150 nan 0.000 0.444 217 A N -1.585 120.704 122.820 -0.885 0.000 1.969 217 A HA 0.120 4.440 4.320 -0.001 0.000 0.218 217 A C 1.694 178.969 177.584 -0.515 0.000 1.169 217 A CA 1.499 53.025 52.037 -0.852 0.000 0.635 217 A CB -0.520 17.730 19.000 -1.250 0.000 0.810 217 A HN 0.477 nan 8.150 nan 0.000 0.445 218 F N -0.863 118.876 119.950 -0.352 0.000 2.714 218 F HA 0.249 4.775 4.527 -0.001 0.000 0.294 218 F C 1.933 177.546 175.800 -0.312 0.000 1.120 218 F CA 0.252 58.096 58.000 -0.260 0.000 1.398 218 F CB 0.180 39.088 39.000 -0.153 0.000 1.120 218 F HN 0.037 nan 8.300 nan 0.000 0.589 219 K N -0.784 119.406 120.400 -0.349 0.000 2.350 219 K HA 0.202 4.522 4.320 -0.001 0.000 0.196 219 K C 1.802 178.085 176.600 -0.529 0.000 1.084 219 K CA 0.441 56.453 56.287 -0.458 0.000 0.967 219 K CB -0.115 31.968 32.500 -0.695 0.000 0.950 219 K HN 0.133 nan 8.250 nan 0.000 0.512 220 M N 0.640 119.871 119.600 -0.616 0.000 2.476 220 M HA 0.013 4.493 4.480 -0.001 0.000 0.262 220 M C 2.004 178.110 176.300 -0.324 0.000 1.079 220 M CA 0.914 55.898 55.300 -0.527 0.000 1.104 220 M CB -1.337 30.925 32.600 -0.564 0.000 1.409 220 M HN 0.159 nan 8.290 nan 0.000 0.467 221 G N 0.628 109.263 108.800 -0.276 0.000 2.421 221 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 221 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 221 G C 1.183 175.975 174.900 -0.181 0.000 1.171 221 G CA 0.894 45.872 45.100 -0.204 0.000 0.775 221 G HN 0.339 nan 8.290 nan 0.000 0.543 222 D N 0.037 120.325 120.400 -0.187 0.000 2.178 222 D HA -0.069 4.571 4.640 -0.001 0.000 0.201 222 D C 2.748 178.954 176.300 -0.156 0.000 0.980 222 D CA 0.489 54.398 54.000 -0.152 0.000 0.842 222 D CB -0.282 40.435 40.800 -0.138 0.000 0.948 222 D HN 0.210 nan 8.370 nan 0.000 0.472 223 V N 0.796 120.568 119.914 -0.236 0.000 2.295 223 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 223 V C 2.573 178.607 176.094 -0.100 0.000 1.049 223 V CA 2.031 64.200 62.300 -0.218 0.000 1.024 223 V CB -1.047 30.520 31.823 -0.426 0.000 0.648 223 V HN 0.244 nan 8.190 nan 0.000 0.447 224 G N -0.365 108.371 108.800 -0.105 0.000 2.440 224 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 224 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 224 G C 1.766 176.625 174.900 -0.068 0.000 1.154 224 G CA 0.882 45.941 45.100 -0.067 0.000 0.767 224 G HN 0.422 nan 8.290 nan 0.000 0.552 225 R N -0.271 120.177 120.500 -0.086 0.000 2.081 225 R HA 0.045 4.385 4.340 -0.001 0.000 0.235 225 R C 2.844 179.120 176.300 -0.039 0.000 1.131 225 R CA 0.913 56.973 56.100 -0.068 0.000 0.960 225 R CB -0.247 30.008 30.300 -0.075 0.000 0.856 225 R HN 0.259 nan 8.270 nan 0.000 0.436 226 R N 0.127 120.607 120.500 -0.032 0.000 2.083 226 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 226 R C 2.306 178.612 176.300 0.009 0.000 1.137 226 R CA 1.542 57.640 56.100 -0.005 0.000 0.951 226 R CB -0.387 29.920 30.300 0.011 0.000 0.851 226 R HN 0.209 nan 8.270 nan 0.000 0.434 227 A N 0.844 123.672 122.820 0.014 0.000 1.933 227 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 227 A C 2.170 179.764 177.584 0.018 0.000 1.175 227 A CA 1.424 53.477 52.037 0.027 0.000 0.628 227 A CB -0.371 18.654 19.000 0.043 0.000 0.814 227 A HN 0.215 nan 8.150 nan 0.000 0.444 228 M N -1.114 118.487 119.600 0.002 0.000 2.156 228 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 228 M C 1.965 178.263 176.300 -0.003 0.000 1.067 228 M CA 1.788 57.086 55.300 -0.004 0.000 1.131 228 M CB -0.439 32.147 32.600 -0.024 0.000 1.368 228 M HN 0.485 nan 8.290 nan 0.000 0.416 229 D N 0.673 121.070 120.400 -0.006 0.000 2.097 229 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 229 D C 1.878 178.182 176.300 0.005 0.000 0.989 229 D CA 1.846 55.844 54.000 -0.003 0.000 0.827 229 D CB 0.082 40.879 40.800 -0.005 0.000 0.966 229 D HN 0.254 nan 8.370 nan 0.000 0.456 230 A N 0.363 123.190 122.820 0.012 0.000 1.933 230 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 230 A C 2.322 179.917 177.584 0.018 0.000 1.175 230 A CA 2.177 54.224 52.037 0.018 0.000 0.628 230 A CB -0.932 18.083 19.000 0.024 0.000 0.814 230 A HN 0.331 nan 8.150 nan 0.000 0.444 231 A N -1.834 120.996 122.820 0.018 0.000 2.167 231 A HA 0.384 4.703 4.320 -0.001 0.000 0.214 231 A C 1.851 179.443 177.584 0.014 0.000 1.151 231 A CA 1.301 53.350 52.037 0.019 0.000 0.735 231 A CB -0.949 18.065 19.000 0.022 0.000 0.802 231 A HN 1.960 nan 8.150 nan 0.000 0.467 232 G N -0.922 107.883 108.800 0.008 0.000 2.160 232 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.244 232 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.244 232 G C 0.225 175.124 174.900 -0.001 0.000 1.022 232 G CA 0.619 45.721 45.100 0.004 0.000 0.741 232 G HN 1.759 nan 8.290 nan 0.000 0.508 233 V N -3.531 116.381 119.914 -0.003 0.000 2.919 233 V HA 0.911 5.031 4.120 -0.001 0.000 0.316 233 V C 0.403 176.488 176.094 -0.015 0.000 1.077 233 V CA -1.793 60.503 62.300 -0.008 0.000 0.977 233 V CB 1.606 33.427 31.823 -0.003 0.000 1.039 233 V HN 0.372 nan 8.190 nan 0.000 0.441 234 R N 2.409 122.897 120.500 -0.019 0.000 2.500 234 R HA 0.427 4.767 4.340 -0.001 0.000 0.277 234 R C -1.935 174.344 176.300 -0.035 0.000 1.026 234 R CA -1.684 54.400 56.100 -0.027 0.000 1.058 234 R CB 1.055 31.340 30.300 -0.025 0.000 1.078 234 R HN 0.482 nan 8.270 nan 0.000 0.509 235 P HA -0.228 nan 4.420 nan 0.000 0.216 235 P C 0.541 177.807 177.300 -0.056 0.000 1.150 235 P CA 1.431 64.491 63.100 -0.066 0.000 0.843 235 P CB 0.081 31.733 31.700 -0.081 0.000 0.787 236 D N -0.929 119.446 120.400 -0.043 0.000 2.363 236 D HA -0.135 4.504 4.640 -0.001 0.000 0.226 236 D C 1.387 177.673 176.300 -0.024 0.000 1.020 236 D CA 0.691 54.671 54.000 -0.033 0.000 0.892 236 D CB -0.563 40.219 40.800 -0.029 0.000 0.900 236 D HN 0.284 nan 8.370 nan 0.000 0.531 237 Q N -0.383 119.404 119.800 -0.022 0.000 2.392 237 Q HA 0.135 4.475 4.340 -0.001 0.000 0.203 237 Q C 0.265 176.261 176.000 -0.007 0.000 0.917 237 Q CA -0.211 55.583 55.803 -0.015 0.000 0.939 237 Q CB 0.843 29.572 28.738 -0.015 0.000 1.063 237 Q HN 0.241 nan 8.270 nan 0.000 0.516 238 I N 2.200 122.764 120.570 -0.009 0.000 2.517 238 I HA -0.067 4.103 4.170 -0.001 0.000 0.285 238 I C 0.638 176.767 176.117 0.019 0.000 1.106 238 I CA 0.510 61.815 61.300 0.008 0.000 1.402 238 I CB 0.746 38.743 38.000 -0.005 0.000 1.399 238 I HN 0.112 nan 8.210 nan 0.000 0.535 239 D N 5.172 125.592 120.400 0.033 0.000 2.216 239 D HA 0.050 4.689 4.640 -0.001 0.000 0.208 239 D C 0.337 176.672 176.300 0.059 0.000 0.960 239 D CA 1.076 55.098 54.000 0.037 0.000 0.861 239 D CB 0.808 41.626 40.800 0.031 0.000 0.985 239 D HN 0.216 nan 8.370 nan 0.000 0.493 240 V N 1.029 120.994 119.914 0.084 0.000 2.638 240 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 240 V C -1.084 175.130 176.094 0.200 0.000 1.052 240 V CA -0.985 61.383 62.300 0.113 0.000 0.885 240 V CB 2.722 34.593 31.823 0.080 0.000 0.999 240 V HN -0.026 nan 8.190 nan 0.000 0.424 241 F N 5.015 124.977 119.950 0.019 0.000 2.402 241 F HA 0.671 5.198 4.527 -0.001 0.000 0.355 241 F C -0.358 175.461 175.800 0.032 0.000 1.123 241 F CA -0.687 57.327 58.000 0.024 0.000 1.021 241 F CB 1.468 40.477 39.000 0.014 0.000 1.160 241 F HN 0.291 nan 8.300 nan 0.000 0.451 242 V N 7.774 127.575 119.914 -0.190 0.000 2.235 242 V HA 0.282 4.401 4.120 -0.001 0.000 0.266 242 V C -2.221 173.626 176.094 -0.411 0.000 1.055 242 V CA -1.570 60.554 62.300 -0.293 0.000 0.844 242 V CB 0.063 31.838 31.823 -0.080 0.000 1.097 242 V HN 0.555 nan 8.190 nan 0.000 0.453 243 P HA 0.165 nan 4.420 nan 0.000 0.276 243 P C -0.242 176.990 177.300 -0.113 0.000 1.252 243 P CA -0.311 62.568 63.100 -0.370 0.000 0.802 243 P CB 0.709 32.139 31.700 -0.450 0.000 1.035 244 H N 1.647 120.663 119.070 -0.090 0.000 3.001 244 H HA -0.034 4.522 4.556 -0.001 0.000 0.334 244 H C 0.362 175.602 175.328 -0.148 0.000 1.034 244 H CA 0.762 56.684 56.048 -0.211 0.000 1.420 244 H CB 0.201 29.690 29.762 -0.455 0.000 1.405 244 H HN 0.146 nan 8.280 nan 0.000 0.593 245 Q N 6.136 125.529 119.800 -0.678 0.000 3.184 245 Q HA -0.002 4.338 4.340 -0.001 0.000 0.288 245 Q C 0.390 176.024 176.000 -0.610 0.000 1.412 245 Q CA 0.140 55.657 55.803 -0.477 0.000 0.991 245 Q CB -0.571 28.004 28.738 -0.272 0.000 1.688 245 Q HN 0.759 nan 8.270 nan 0.000 0.554 246 F N 0.788 120.351 119.950 -0.645 0.000 2.147 246 F HA 0.026 4.552 4.527 -0.001 0.000 0.291 246 F C 0.920 176.666 175.800 -0.089 0.000 1.093 246 F CA 0.535 58.354 58.000 -0.301 0.000 1.263 246 F CB 0.694 39.702 39.000 0.013 0.000 1.036 246 F HN 0.289 nan 8.300 nan 0.000 0.481 247 N N -1.044 117.819 118.700 0.272 0.000 2.521 247 N HA 0.034 4.774 4.740 -0.001 0.000 0.269 247 N C -0.228 175.340 175.510 0.096 0.000 1.079 247 N CA 0.071 53.234 53.050 0.189 0.000 0.980 247 N CB 1.855 40.514 38.487 0.287 0.000 1.667 247 N HN -0.095 nan 8.380 nan 0.000 0.498 248 S N 2.186 117.901 115.700 0.026 0.000 2.370 248 S HA -0.103 4.367 4.470 -0.001 0.000 0.226 248 S C 1.619 176.221 174.600 0.004 0.000 1.033 248 S CA 1.231 59.423 58.200 -0.013 0.000 1.011 248 S CB 0.010 63.165 63.200 -0.075 0.000 0.852 248 S HN 0.542 nan 8.310 nan 0.000 0.457 249 R N 1.147 121.667 120.500 0.034 0.000 2.081 249 R HA 0.098 4.438 4.340 -0.001 0.000 0.235 249 R C 2.092 178.419 176.300 0.044 0.000 1.131 249 R CA 1.138 57.285 56.100 0.078 0.000 0.960 249 R CB -0.711 29.691 30.300 0.171 0.000 0.856 249 R HN 0.428 nan 8.270 nan 0.000 0.436 250 I N 0.865 121.426 120.570 -0.014 0.000 2.127 250 I HA -0.352 3.817 4.170 -0.001 0.000 0.241 250 I C 1.490 177.511 176.117 -0.161 0.000 1.075 250 I CA 1.432 62.557 61.300 -0.292 0.000 1.334 250 I CB -0.421 37.410 38.000 -0.281 0.000 1.040 250 I HN 0.213 nan 8.210 nan 0.000 0.405 251 N N 0.747 119.435 118.700 -0.021 0.000 2.223 251 N HA -0.170 4.570 4.740 -0.001 0.000 0.185 251 N C 1.701 177.259 175.510 0.081 0.000 1.016 251 N CA 1.150 54.231 53.050 0.052 0.000 0.863 251 N CB -0.311 38.199 38.487 0.038 0.000 0.983 251 N HN 0.452 nan 8.380 nan 0.000 0.429 252 E N 0.527 120.745 120.200 0.031 0.000 2.118 252 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 252 E C 1.871 178.476 176.600 0.010 0.000 0.992 252 E CA 0.636 57.054 56.400 0.029 0.000 0.804 252 E CB -0.073 29.633 29.700 0.009 0.000 0.741 252 E HN 0.323 nan 8.360 nan 0.000 0.458 253 L N 0.438 121.642 121.223 -0.031 0.000 2.156 253 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 253 L C 2.333 179.161 176.870 -0.071 0.000 1.095 253 L CA 0.575 55.380 54.840 -0.059 0.000 0.770 253 L CB -0.229 41.757 42.059 -0.122 0.000 0.914 253 L HN 0.179 nan 8.230 nan 0.000 0.439 254 L N -1.038 120.148 121.223 -0.062 0.000 2.056 254 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 254 L C 2.565 179.384 176.870 -0.085 0.000 1.078 254 L CA 0.717 55.525 54.840 -0.054 0.000 0.749 254 L CB -0.513 41.587 42.059 0.069 0.000 0.901 254 L HN 0.051 nan 8.230 nan 0.000 0.433 255 V N 0.032 119.960 119.914 0.024 0.000 2.282 255 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 255 V C 2.605 178.641 176.094 -0.097 0.000 1.057 255 V CA 1.827 64.097 62.300 -0.049 0.000 1.032 255 V CB -0.487 31.391 31.823 0.091 0.000 0.645 255 V HN 0.332 nan 8.190 nan 0.000 0.447 256 K N 0.638 121.005 120.400 -0.056 0.000 2.001 256 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 256 K C 2.087 178.640 176.600 -0.078 0.000 1.048 256 K CA 1.495 57.750 56.287 -0.054 0.000 0.932 256 K CB -0.762 31.719 32.500 -0.030 0.000 0.715 256 K HN 0.448 nan 8.250 nan 0.000 0.437 257 N N 0.402 119.049 118.700 -0.089 0.000 2.205 257 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 257 N C 1.376 176.809 175.510 -0.129 0.000 1.015 257 N CA 1.057 54.048 53.050 -0.098 0.000 0.862 257 N CB 0.043 38.470 38.487 -0.099 0.000 0.986 257 N HN 0.181 nan 8.380 nan 0.000 0.429 258 L N 0.657 121.771 121.223 -0.182 0.000 2.554 258 L HA 0.060 4.400 4.340 -0.001 0.000 0.226 258 L C 0.323 177.090 176.870 -0.173 0.000 1.137 258 L CA 0.224 54.932 54.840 -0.220 0.000 0.863 258 L CB -0.182 41.648 42.059 -0.382 0.000 0.985 258 L HN 0.154 nan 8.230 nan 0.000 0.451 259 Q N 0.322 120.042 119.800 -0.133 0.000 2.451 259 Q HA -0.197 4.142 4.340 -0.001 0.000 0.305 259 Q C -0.407 175.537 176.000 -0.094 0.000 1.345 259 Q CA 0.265 56.010 55.803 -0.096 0.000 0.854 259 Q CB -1.798 26.893 28.738 -0.078 0.000 1.162 259 Q HN 0.467 nan 8.270 nan 0.000 0.440 260 L N -0.128 121.028 121.223 -0.111 0.000 2.475 260 L HA 0.317 4.657 4.340 -0.001 0.000 0.253 260 L C 1.199 178.038 176.870 -0.052 0.000 1.198 260 L CA -0.669 54.117 54.840 -0.091 0.000 0.814 260 L CB 0.283 42.273 42.059 -0.114 0.000 1.134 260 L HN 0.177 nan 8.230 nan 0.000 0.478 261 R N 0.906 121.385 120.500 -0.035 0.000 2.698 261 R HA 0.035 4.374 4.340 -0.001 0.000 0.266 261 R C -1.755 174.537 176.300 -0.012 0.000 1.026 261 R CA -1.279 54.809 56.100 -0.020 0.000 1.102 261 R CB -0.248 30.044 30.300 -0.012 0.000 0.978 261 R HN 0.346 nan 8.270 nan 0.000 0.436 262 P HA -0.105 nan 4.420 nan 0.000 0.301 262 P C -0.732 176.571 177.300 0.005 0.000 1.445 262 P CA 0.985 64.083 63.100 -0.003 0.000 0.741 262 P CB -0.188 31.510 31.700 -0.004 0.000 1.426 263 A N -2.953 119.881 122.820 0.022 0.000 2.435 263 A HA -0.115 4.205 4.320 -0.001 0.000 0.686 263 A C -0.074 177.544 177.584 0.056 0.000 0.138 263 A CA -0.496 51.564 52.037 0.038 0.000 0.024 263 A CB -1.418 17.603 19.000 0.035 0.000 3.974 263 A HN -0.015 nan 8.150 nan 0.000 0.548 264 V N 3.332 123.284 119.914 0.063 0.000 2.488 264 V HA 0.446 4.566 4.120 -0.001 0.000 0.277 264 V C 0.616 176.767 176.094 0.095 0.000 1.046 264 V CA -0.062 62.276 62.300 0.064 0.000 0.986 264 V CB 1.351 33.203 31.823 0.048 0.000 0.989 264 V HN 1.125 nan 8.190 nan 0.000 0.475 265 V N 4.527 124.491 119.914 0.082 0.000 2.384 265 V HA 0.595 4.715 4.120 -0.001 0.000 0.287 265 V C 0.601 176.698 176.094 0.004 0.000 1.020 265 V CA -0.852 61.498 62.300 0.084 0.000 0.850 265 V CB 1.512 33.411 31.823 0.127 0.000 0.987 265 V HN 1.010 nan 8.190 nan 0.000 0.436 266 A N 3.612 126.396 122.820 -0.060 0.000 2.567 266 A HA 0.219 4.538 4.320 -0.001 0.000 0.240 266 A C 0.686 178.225 177.584 -0.074 0.000 1.053 266 A CA 0.517 52.508 52.037 -0.078 0.000 0.755 266 A CB -0.352 18.572 19.000 -0.126 0.000 0.978 266 A HN 0.955 nan 8.150 nan 0.000 0.507 267 N N 0.738 119.412 118.700 -0.044 0.000 2.387 267 N HA 0.047 4.787 4.740 -0.001 0.000 0.259 267 N C 0.485 175.978 175.510 -0.030 0.000 1.369 267 N CA 0.128 53.157 53.050 -0.034 0.000 0.867 267 N CB 0.417 38.900 38.487 -0.007 0.000 1.341 267 N HN 0.633 nan 8.380 nan 0.000 0.495 268 D N 0.332 120.709 120.400 -0.038 0.000 2.265 268 D HA -0.105 4.535 4.640 -0.001 0.000 0.208 268 D C 1.703 177.984 176.300 -0.031 0.000 0.977 268 D CA 0.634 54.620 54.000 -0.025 0.000 0.871 268 D CB -0.028 40.750 40.800 -0.036 0.000 0.925 268 D HN 0.522 nan 8.370 nan 0.000 0.485 269 I N 0.296 120.832 120.570 -0.057 0.000 2.399 269 I HA -0.289 3.881 4.170 -0.001 0.000 0.254 269 I C 2.081 178.164 176.117 -0.057 0.000 1.146 269 I CA 1.260 62.523 61.300 -0.062 0.000 1.412 269 I CB -0.071 37.883 38.000 -0.076 0.000 1.076 269 I HN 0.133 nan 8.210 nan 0.000 0.432 270 E N -0.047 120.104 120.200 -0.082 0.000 2.085 270 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 270 E C 1.094 177.451 176.600 -0.404 0.000 0.994 270 E CA 1.400 57.676 56.400 -0.207 0.000 0.801 270 E CB 0.065 29.626 29.700 -0.231 0.000 0.743 270 E HN 0.595 nan 8.360 nan 0.000 0.453 271 H N -1.883 117.189 119.070 0.005 0.000 2.662 271 H HA 0.242 4.797 4.556 -0.001 0.000 0.268 271 H C 0.237 175.556 175.328 -0.015 0.000 1.152 271 H CA 0.282 56.323 56.048 -0.012 0.000 1.072 271 H CB 1.303 31.050 29.762 -0.024 0.000 1.660 271 H HN 0.101 nan 8.280 nan 0.000 0.584 272 T N -1.487 113.100 114.554 0.056 0.000 2.966 272 T HA 0.287 4.637 4.350 -0.001 0.000 0.254 272 T C 1.139 175.859 174.700 0.032 0.000 0.961 272 T CA 0.413 62.535 62.100 0.037 0.000 0.915 272 T CB 1.470 70.346 68.868 0.012 0.000 1.186 272 T HN 0.596 nan 8.240 nan 0.000 0.505 273 G N 2.676 111.482 108.800 0.009 0.000 2.645 273 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.246 273 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.246 273 G C -0.391 174.482 174.900 -0.045 0.000 1.322 273 G CA -0.245 44.854 45.100 -0.002 0.000 0.898 273 G HN 0.528 nan 8.290 nan 0.000 0.573 274 N N 0.873 119.523 118.700 -0.083 0.000 2.406 274 N HA 0.433 5.173 4.740 -0.001 0.000 0.251 274 N C 1.121 176.669 175.510 0.063 0.000 1.069 274 N CA 0.569 53.544 53.050 -0.126 0.000 0.947 274 N CB 0.665 38.937 38.487 -0.357 0.000 1.111 274 N HN 1.038 nan 8.380 nan 0.000 0.497 275 T N 0.471 115.070 114.554 0.075 0.000 3.248 275 T HA 0.193 4.542 4.350 -0.001 0.000 0.271 275 T C 0.914 175.690 174.700 0.127 0.000 1.005 275 T CA 0.054 62.220 62.100 0.110 0.000 0.902 275 T CB -0.330 68.576 68.868 0.064 0.000 1.102 275 T HN 0.443 nan 8.240 nan 0.000 0.548 276 S N 1.876 117.702 115.700 0.210 0.000 4.137 276 S HA -0.408 4.062 4.470 -0.001 0.000 0.550 276 S C 2.023 176.639 174.600 0.027 0.000 1.887 276 S CA 2.169 60.437 58.200 0.113 0.000 4.230 276 S CB -1.668 61.553 63.200 0.034 0.000 0.378 276 S HN 1.548 nan 8.310 nan 0.000 0.490 277 A N 1.010 123.836 122.820 0.011 0.000 2.024 277 A HA 0.295 4.615 4.320 -0.001 0.000 0.220 277 A C 2.454 180.055 177.584 0.027 0.000 1.164 277 A CA 2.528 54.588 52.037 0.038 0.000 0.643 277 A CB -1.194 17.844 19.000 0.064 0.000 0.806 277 A HN 1.658 nan 8.150 nan 0.000 0.451 278 A N -0.894 121.931 122.820 0.008 0.000 2.169 278 A HA 0.158 4.477 4.320 -0.001 0.000 0.212 278 A C 2.212 179.740 177.584 -0.093 0.000 1.153 278 A CA 1.386 53.397 52.037 -0.043 0.000 0.756 278 A CB -0.603 18.396 19.000 -0.001 0.000 0.813 278 A HN 0.567 nan 8.150 nan 0.000 0.471 279 S N 0.313 115.999 115.700 -0.024 0.000 2.348 279 S HA -0.161 4.309 4.470 -0.001 0.000 0.221 279 S C 1.906 176.441 174.600 -0.108 0.000 1.033 279 S CA 1.599 59.792 58.200 -0.011 0.000 1.010 279 S CB -0.460 62.832 63.200 0.154 0.000 0.891 279 S HN 0.513 nan 8.310 nan 0.000 0.442 280 I N 2.810 123.281 120.570 -0.165 0.000 2.142 280 I HA -0.103 4.067 4.170 -0.001 0.000 0.240 280 I C -0.631 175.258 176.117 -0.381 0.000 1.078 280 I CA 1.413 62.564 61.300 -0.249 0.000 1.343 280 I CB -1.181 36.712 38.000 -0.179 0.000 1.046 280 I HN 0.376 nan 8.210 nan 0.000 0.405 281 P HA -0.132 nan 4.420 nan 0.000 0.221 281 P C 1.977 179.151 177.300 -0.211 0.000 1.150 281 P CA 1.449 64.263 63.100 -0.476 0.000 0.800 281 P CB -0.009 31.327 31.700 -0.606 0.000 0.787 282 L N -0.489 120.627 121.223 -0.178 0.000 2.093 282 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 282 L C 2.735 179.558 176.870 -0.078 0.000 1.085 282 L CA 1.542 56.326 54.840 -0.093 0.000 0.755 282 L CB -1.042 40.976 42.059 -0.068 0.000 0.904 282 L HN -0.050 nan 8.230 nan 0.000 0.435 283 A N -0.535 122.226 122.820 -0.098 0.000 1.930 283 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 283 A C 2.306 179.854 177.584 -0.061 0.000 1.175 283 A CA 1.436 53.426 52.037 -0.079 0.000 0.627 283 A CB -0.394 18.546 19.000 -0.100 0.000 0.815 283 A HN 0.308 nan 8.150 nan 0.000 0.443 284 M N -0.626 118.932 119.600 -0.070 0.000 2.086 284 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 284 M C 2.573 178.863 176.300 -0.018 0.000 1.067 284 M CA 1.519 56.798 55.300 -0.034 0.000 1.116 284 M CB -0.443 32.142 32.600 -0.025 0.000 1.348 284 M HN 0.507 nan 8.290 nan 0.000 0.407 285 A N -0.180 122.625 122.820 -0.026 0.000 1.902 285 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 285 A C 2.074 179.654 177.584 -0.006 0.000 1.181 285 A CA 1.746 53.777 52.037 -0.010 0.000 0.623 285 A CB -0.760 18.233 19.000 -0.011 0.000 0.818 285 A HN 0.499 nan 8.150 nan 0.000 0.443 286 E N 0.262 120.454 120.200 -0.013 0.000 2.077 286 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 286 E C 1.995 178.595 176.600 0.001 0.000 0.989 286 E CA 1.225 57.622 56.400 -0.006 0.000 0.800 286 E CB -0.269 29.427 29.700 -0.006 0.000 0.746 286 E HN 0.649 nan 8.360 nan 0.000 0.452 287 L N 0.284 121.506 121.223 -0.002 0.000 2.083 287 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 287 L C 2.674 179.550 176.870 0.011 0.000 1.083 287 L CA 0.738 55.581 54.840 0.006 0.000 0.752 287 L CB -0.277 41.785 42.059 0.005 0.000 0.899 287 L HN 0.161 nan 8.230 nan 0.000 0.433 288 L N -1.395 119.834 121.223 0.010 0.000 2.095 288 L HA -0.114 4.226 4.340 -0.001 0.000 0.204 288 L C 2.573 179.450 176.870 0.012 0.000 1.080 288 L CA 1.000 55.848 54.840 0.014 0.000 0.759 288 L CB -0.699 41.370 42.059 0.017 0.000 0.914 288 L HN 0.134 nan 8.230 nan 0.000 0.439 289 T N -0.830 113.729 114.554 0.009 0.000 2.720 289 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 289 T C 1.820 176.523 174.700 0.006 0.000 1.037 289 T CA 2.096 64.200 62.100 0.007 0.000 1.144 289 T CB -0.281 68.589 68.868 0.003 0.000 0.864 289 T HN 0.545 nan 8.240 nan 0.000 0.444 290 T N -1.445 113.114 114.554 0.007 0.000 3.081 290 T HA 0.360 4.710 4.350 -0.001 0.000 0.255 290 T C 1.719 176.424 174.700 0.010 0.000 1.113 290 T CA 0.784 62.889 62.100 0.008 0.000 1.082 290 T CB -0.103 68.771 68.868 0.011 0.000 0.939 290 T HN 0.530 nan 8.240 nan 0.000 0.506 291 G N 0.877 109.684 108.800 0.011 0.000 2.143 291 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.248 291 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.248 291 G C 1.002 175.911 174.900 0.015 0.000 0.991 291 G CA 0.145 45.252 45.100 0.013 0.000 0.689 291 G HN 1.000 nan 8.290 nan 0.000 0.522 292 A N -0.823 122.007 122.820 0.016 0.000 1.929 292 A HA 0.660 4.979 4.320 -0.001 0.000 0.216 292 A C 1.691 179.288 177.584 0.021 0.000 1.176 292 A CA 2.182 54.230 52.037 0.018 0.000 0.628 292 A CB -0.093 18.918 19.000 0.018 0.000 0.816 292 A HN 2.137 nan 8.150 nan 0.000 0.444 293 A N -1.782 121.050 122.820 0.021 0.000 2.350 293 A HA 0.730 5.049 4.320 -0.001 0.000 0.318 293 A C -0.111 177.486 177.584 0.023 0.000 1.132 293 A CA 0.120 52.171 52.037 0.024 0.000 0.811 293 A CB 0.964 19.980 19.000 0.028 0.000 1.313 293 A HN 0.817 nan 8.150 nan 0.000 0.454 294 K N 1.035 121.450 120.400 0.025 0.000 2.318 294 K HA 0.807 5.126 4.320 -0.001 0.000 0.249 294 K C -3.245 173.372 176.600 0.029 0.000 0.942 294 K CA -2.080 54.222 56.287 0.024 0.000 0.808 294 K CB 0.713 33.226 32.500 0.021 0.000 1.189 294 K HN 0.570 nan 8.250 nan 0.000 0.428 295 P HA 0.189 nan 4.420 nan 0.000 0.265 295 P C 0.992 178.314 177.300 0.037 0.000 1.193 295 P CA 1.913 65.035 63.100 0.036 0.000 0.765 295 P CB 0.907 32.628 31.700 0.035 0.000 0.823 296 G N 1.771 110.597 108.800 0.043 0.000 2.217 296 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.246 296 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.246 296 G C 0.027 174.947 174.900 0.033 0.000 0.990 296 G CA -0.270 44.855 45.100 0.041 0.000 0.627 296 G HN 0.502 nan 8.290 nan 0.000 0.522 297 D N 0.391 120.811 120.400 0.034 0.000 2.443 297 D HA 0.349 4.988 4.640 -0.001 0.000 0.239 297 D C 0.646 176.969 176.300 0.039 0.000 1.136 297 D CA -0.179 53.840 54.000 0.032 0.000 0.879 297 D CB 1.060 41.881 40.800 0.035 0.000 1.195 297 D HN 0.232 nan 8.370 nan 0.000 0.443 298 L N 2.198 123.441 121.223 0.033 0.000 2.361 298 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 298 L C -0.289 176.615 176.870 0.056 0.000 1.113 298 L CA 0.005 54.868 54.840 0.039 0.000 0.849 298 L CB 0.189 42.262 42.059 0.024 0.000 1.155 298 L HN 0.392 nan 8.230 nan 0.000 0.452 299 A N 5.283 128.146 122.820 0.071 0.000 2.365 299 A HA 0.704 5.024 4.320 -0.001 0.000 0.318 299 A C -1.442 176.214 177.584 0.120 0.000 1.091 299 A CA -0.646 51.451 52.037 0.100 0.000 0.763 299 A CB 1.343 20.401 19.000 0.097 0.000 1.248 299 A HN 0.643 nan 8.150 nan 0.000 0.442 300 L N 3.023 124.352 121.223 0.177 0.000 2.298 300 L HA 0.646 4.986 4.340 -0.001 0.000 0.284 300 L C -1.177 175.865 176.870 0.286 0.000 1.013 300 L CA -0.205 54.762 54.840 0.213 0.000 0.824 300 L CB 0.679 42.854 42.059 0.194 0.000 1.221 300 L HN 0.573 nan 8.230 nan 0.000 0.418 301 L N 6.549 127.897 121.223 0.209 0.000 2.307 301 L HA 0.584 4.924 4.340 -0.001 0.000 0.284 301 L C -0.613 176.386 176.870 0.215 0.000 1.023 301 L CA -0.515 54.439 54.840 0.190 0.000 0.810 301 L CB 1.466 43.638 42.059 0.188 0.000 1.231 301 L HN 0.534 nan 8.230 nan 0.000 0.423 302 I N 2.294 123.002 120.570 0.229 0.000 2.468 302 I HA 0.400 4.569 4.170 -0.001 0.000 0.284 302 I C 0.283 176.572 176.117 0.287 0.000 1.038 302 I CA -0.344 61.114 61.300 0.265 0.000 1.083 302 I CB 1.998 40.193 38.000 0.324 0.000 1.223 302 I HN 0.666 nan 8.210 nan 0.000 0.443 303 G N 5.912 114.863 108.800 0.253 0.000 2.332 303 G HA2 0.615 4.575 3.960 -0.001 0.000 0.310 303 G HA3 0.615 4.575 3.960 -0.001 0.000 0.310 303 G C -1.283 173.810 174.900 0.322 0.000 1.123 303 G CA -0.245 44.974 45.100 0.199 0.000 0.873 303 G HN 0.606 nan 8.290 nan 0.000 0.460 304 Y N 0.388 120.842 120.300 0.257 0.000 2.562 304 Y HA 0.862 5.412 4.550 -0.001 0.000 0.345 304 Y C 0.390 176.551 175.900 0.434 0.000 1.045 304 Y CA -0.808 57.527 58.100 0.391 0.000 1.028 304 Y CB 1.686 40.311 38.460 0.275 0.000 1.297 304 Y HN 1.165 nan 8.280 nan 0.000 0.463 305 G N 0.482 109.666 108.800 0.640 0.000 2.491 305 G HA2 0.465 4.425 3.960 -0.001 0.000 0.183 305 G HA3 0.465 4.425 3.960 -0.001 0.000 0.183 305 G C -1.021 174.038 174.900 0.265 0.000 1.221 305 G CA -0.379 45.014 45.100 0.488 0.000 0.996 305 G HN 1.309 nan 8.290 nan 0.000 0.474 306 A N -0.592 122.352 122.820 0.207 0.000 2.507 306 A HA 0.560 4.879 4.320 -0.001 0.000 0.235 306 A C 1.907 179.517 177.584 0.044 0.000 1.070 306 A CA 2.484 54.583 52.037 0.104 0.000 0.768 306 A CB -0.401 18.650 19.000 0.085 0.000 1.011 306 A HN 2.893 nan 8.150 nan 0.000 0.502 307 G N -0.379 108.417 108.800 -0.007 0.000 2.225 307 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.254 307 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.254 307 G C 0.394 175.238 174.900 -0.093 0.000 0.988 307 G CA -0.137 44.945 45.100 -0.030 0.000 0.625 307 G HN 1.768 nan 8.290 nan 0.000 0.527 308 L N 0.140 121.256 121.223 -0.177 0.000 3.386 308 L HA -0.161 4.179 4.340 -0.001 0.000 0.594 308 L C -0.012 176.816 176.870 -0.069 0.000 1.013 308 L CA 1.203 55.812 54.840 -0.384 0.000 1.191 308 L CB -1.714 39.850 42.059 -0.826 0.000 1.210 308 L HN 0.489 nan 8.230 nan 0.000 0.684 309 S N 2.198 117.983 115.700 0.142 0.000 2.536 309 S HA 0.847 5.317 4.470 -0.001 0.000 0.287 309 S C -0.783 174.114 174.600 0.495 0.000 1.101 309 S CA -0.762 57.599 58.200 0.268 0.000 0.950 309 S CB 2.385 65.734 63.200 0.249 0.000 1.056 309 S HN 0.453 nan 8.310 nan 0.000 0.481 310 Y N -0.752 119.774 120.300 0.377 0.000 2.553 310 Y HA 0.919 5.468 4.550 -0.001 0.000 0.347 310 Y C -0.841 175.053 175.900 -0.010 0.000 1.019 310 Y CA -1.500 56.754 58.100 0.256 0.000 1.032 310 Y CB 1.124 39.739 38.460 0.259 0.000 1.284 310 Y HN 0.789 nan 8.280 nan 0.000 0.466 311 A N 1.757 124.631 122.820 0.090 0.000 2.488 311 A HA 0.933 5.252 4.320 -0.001 0.000 0.295 311 A C -1.547 176.066 177.584 0.049 0.000 1.045 311 A CA -0.148 51.789 52.037 -0.166 0.000 0.703 311 A CB 0.941 19.573 19.000 -0.613 0.000 1.271 311 A HN 1.777 nan 8.150 nan 0.000 0.400 312 A N 2.175 125.035 122.820 0.067 0.000 2.498 312 A HA 0.953 5.273 4.320 -0.001 0.000 0.298 312 A C -0.989 176.634 177.584 0.065 0.000 1.075 312 A CA -0.520 51.578 52.037 0.102 0.000 0.714 312 A CB 1.685 20.761 19.000 0.126 0.000 1.299 312 A HN 1.590 nan 8.150 nan 0.000 0.407 313 Q N 0.410 120.259 119.800 0.082 0.000 2.527 313 Q HA 0.513 4.853 4.340 -0.001 0.000 0.280 313 Q C -1.961 174.087 176.000 0.081 0.000 0.977 313 Q CA -0.734 55.108 55.803 0.064 0.000 0.837 313 Q CB 1.153 29.915 28.738 0.040 0.000 1.454 313 Q HN 0.559 nan 8.270 nan 0.000 0.387 314 V N 1.654 121.606 119.914 0.064 0.000 2.432 314 V HA 0.575 4.694 4.120 -0.001 0.000 0.275 314 V C 0.483 176.615 176.094 0.064 0.000 1.043 314 V CA -0.303 62.037 62.300 0.066 0.000 0.925 314 V CB 0.978 32.830 31.823 0.048 0.000 0.985 314 V HN 0.636 nan 8.190 nan 0.000 0.466 315 V N 3.418 123.377 119.914 0.074 0.000 3.141 315 V HA 0.716 4.836 4.120 -0.001 0.000 0.312 315 V C -0.001 176.134 176.094 0.068 0.000 1.157 315 V CA -0.989 61.354 62.300 0.072 0.000 1.041 315 V CB 2.194 34.069 31.823 0.087 0.000 1.071 315 V HN 0.709 nan 8.190 nan 0.000 0.441 316 R N 0.147 120.686 120.500 0.065 0.000 1.571 316 R HA 0.543 4.882 4.340 -0.001 0.000 0.103 316 R C -0.084 176.255 176.300 0.066 0.000 1.422 316 R CA -0.751 55.386 56.100 0.061 0.000 1.875 316 R CB 0.252 30.588 30.300 0.060 0.000 1.159 316 R HN 0.687 nan 8.270 nan 0.000 0.637 317 K N 0.000 120.424 120.400 0.040 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.307 56.287 0.034 0.000 0.838 317 K CB 0.000 32.518 32.500 0.030 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543