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 1zoi_1_C DATA FIRST_RESID 2 DATA SEQUENCE SYVTTKDGVQ IFYKDWGPRD APVIHFHHGW PLSADDWDAQ LLFFLAHGYR DATA SEQUENCE VVAHDRRGHG RSSQVWDGHD MDHYADDVAA VVAHLGIQGA VHVGHSTGGG DATA SEQUENCE EVVRYMARHP EDKVAKAVLI AAVPPLMVQT PGNPGGLPKS VFDGFQAQVA DATA SEQUENCE SNRAQFYRDV PAGPFYGYNR PGVEASEGII GNWWRQGMIG SAKAHYDGIV DATA SEQUENCE AFSQTDFTED LKGIQQPVLV MHGDDDQIVP YENSGVLSAK LLPNGALKTY DATA SEQUENCE KGYPHGMPTT HADVINADLL AFIRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 173.885 174.600 -1.192 0.000 1.055 2 S CA 0.000 57.657 58.200 -0.906 0.000 1.107 2 S CB 0.000 62.578 63.200 -1.037 0.000 0.593 3 Y N 0.000 120.063 120.300 -0.396 0.000 2.553 3 Y HA 0.777 5.327 4.550 0.000 0.000 0.347 3 Y C -0.431 175.473 175.900 0.007 0.000 1.019 3 Y CA -0.760 57.271 58.100 -0.114 0.000 1.032 3 Y CB 1.853 40.314 38.460 0.001 0.000 1.284 3 Y HN 0.544 nan 8.280 nan 0.000 0.466 4 V N 1.532 121.564 119.914 0.198 0.000 2.789 4 V HA 0.617 4.737 4.120 0.000 0.000 0.311 4 V C -0.970 175.129 176.094 0.008 0.000 1.073 4 V CA -0.365 61.852 62.300 -0.137 0.000 0.921 4 V CB 2.187 33.787 31.823 -0.372 0.000 1.009 4 V HN 0.827 nan 8.190 nan 0.000 0.426 5 T N 4.768 119.306 114.554 -0.026 0.000 2.767 5 T HA 0.465 4.815 4.350 0.000 0.000 0.288 5 T C 0.249 174.965 174.700 0.025 0.000 0.963 5 T CA 0.111 62.227 62.100 0.026 0.000 1.019 5 T CB 0.974 69.858 68.868 0.026 0.000 0.923 5 T HN 1.049 nan 8.240 nan 0.000 0.468 6 T N 0.969 115.554 114.554 0.052 0.000 2.754 6 T HA 0.310 4.660 4.350 0.000 0.000 0.286 6 T C 1.374 176.108 174.700 0.057 0.000 0.997 6 T CA -0.770 61.363 62.100 0.056 0.000 0.982 6 T CB 0.775 69.694 68.868 0.085 0.000 1.027 6 T HN 0.487 nan 8.240 nan 0.000 0.529 7 K N 0.501 120.936 120.400 0.059 0.000 2.209 7 K HA -0.092 4.228 4.320 0.000 0.000 0.204 7 K C 1.176 177.812 176.600 0.060 0.000 1.048 7 K CA 1.532 57.852 56.287 0.056 0.000 0.940 7 K CB -0.160 32.372 32.500 0.054 0.000 0.729 7 K HN 0.756 nan 8.250 nan 0.000 0.451 8 D N -0.834 119.611 120.400 0.075 0.000 2.358 8 D HA 0.071 4.711 4.640 0.000 0.000 0.224 8 D C 0.772 177.112 176.300 0.066 0.000 1.123 8 D CA 0.269 54.314 54.000 0.076 0.000 0.833 8 D CB 0.233 41.097 40.800 0.106 0.000 0.946 8 D HN 0.214 nan 8.370 nan 0.000 0.505 9 G N -0.173 108.665 108.800 0.062 0.000 2.147 9 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 9 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 9 G C 0.007 174.945 174.900 0.063 0.000 1.005 9 G CA 0.205 45.339 45.100 0.057 0.000 0.713 9 G HN 0.367 nan 8.290 nan 0.000 0.515 10 V N 0.991 120.952 119.914 0.078 0.000 2.481 10 V HA 0.466 4.586 4.120 0.000 0.000 0.286 10 V C 0.311 176.473 176.094 0.114 0.000 1.042 10 V CA -0.769 61.590 62.300 0.099 0.000 0.928 10 V CB 1.842 33.737 31.823 0.120 0.000 0.986 10 V HN 0.324 nan 8.190 nan 0.000 0.462 11 Q N 4.235 124.108 119.800 0.122 0.000 2.349 11 Q HA 0.429 4.769 4.340 0.000 0.000 0.254 11 Q C -0.751 175.450 176.000 0.336 0.000 0.980 11 Q CA -0.283 55.615 55.803 0.158 0.000 0.924 11 Q CB 1.465 30.194 28.738 -0.015 0.000 1.209 11 Q HN 0.457 nan 8.270 nan 0.000 0.445 12 I N 3.868 124.658 120.570 0.366 0.000 2.321 12 I HA 0.238 4.408 4.170 0.000 0.000 0.291 12 I C 0.096 176.466 176.117 0.421 0.000 0.998 12 I CA -0.864 60.669 61.300 0.389 0.000 1.227 12 I CB 0.282 38.441 38.000 0.265 0.000 1.368 12 I HN 0.447 nan 8.210 nan 0.000 0.466 13 F N 9.311 129.359 119.950 0.164 0.000 2.389 13 F HA 0.490 5.017 4.527 0.000 0.000 0.337 13 F C -0.581 175.193 175.800 -0.043 0.000 1.112 13 F CA -0.099 57.702 58.000 -0.332 0.000 1.192 13 F CB 0.644 39.404 39.000 -0.401 0.000 1.185 13 F HN 0.415 nan 8.300 nan 0.000 0.552 14 Y N 1.729 121.294 120.300 -1.226 0.000 2.609 14 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 14 Y C -1.871 173.439 175.900 -0.984 0.000 1.129 14 Y CA -1.702 55.934 58.100 -0.773 0.000 1.040 14 Y CB 1.025 39.267 38.460 -0.365 0.000 1.310 14 Y HN 0.469 nan 8.280 nan 0.000 0.460 15 K N 1.322 121.482 120.400 -0.400 0.000 2.207 15 K HA 0.432 4.752 4.320 0.000 0.000 0.255 15 K C -1.778 174.623 176.600 -0.331 0.000 0.941 15 K CA -0.934 55.070 56.287 -0.472 0.000 0.825 15 K CB 1.843 33.928 32.500 -0.693 0.000 1.119 15 K HN 0.750 nan 8.250 nan 0.000 0.430 16 D N 2.822 123.078 120.400 -0.239 0.000 2.386 16 D HA 0.234 4.874 4.640 0.000 0.000 0.247 16 D C -1.488 174.921 176.300 0.182 0.000 1.336 16 D CA -0.396 53.577 54.000 -0.045 0.000 0.976 16 D CB 0.600 41.475 40.800 0.127 0.000 1.257 16 D HN 0.311 nan 8.370 nan 0.000 0.570 17 W N 2.858 124.178 121.300 0.034 0.000 2.689 17 W HA 0.754 5.415 4.660 0.000 0.000 0.340 17 W C 0.753 177.301 176.519 0.048 0.000 1.060 17 W CA -0.750 56.617 57.345 0.038 0.000 1.218 17 W CB 1.428 30.916 29.460 0.045 0.000 1.410 17 W HN 0.674 nan 8.180 nan 0.000 0.528 18 G N 2.030 110.985 108.800 0.259 0.000 2.541 18 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 18 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 18 G C -3.117 171.843 174.900 0.100 0.000 1.286 18 G CA -1.538 43.658 45.100 0.159 0.000 0.894 18 G HN 0.213 nan 8.290 nan 0.000 0.575 19 P HA 0.178 nan 4.420 nan 0.000 0.264 19 P C 1.148 178.470 177.300 0.037 0.000 1.193 19 P CA -0.247 62.875 63.100 0.037 0.000 0.763 19 P CB 0.516 32.227 31.700 0.017 0.000 0.810 20 R N 2.541 123.057 120.500 0.027 0.000 2.117 20 R HA -0.148 4.192 4.340 0.000 0.000 0.243 20 R C 0.380 176.685 176.300 0.008 0.000 1.143 20 R CA 1.683 57.793 56.100 0.017 0.000 0.968 20 R CB -0.962 29.343 30.300 0.008 0.000 0.863 20 R HN 0.563 nan 8.270 nan 0.000 0.444 21 D N -0.090 120.314 120.400 0.006 0.000 2.340 21 D HA 0.182 4.822 4.640 0.000 0.000 0.217 21 D C -0.000 176.300 176.300 0.001 0.000 1.081 21 D CA 0.062 54.063 54.000 0.001 0.000 0.842 21 D CB 0.405 41.202 40.800 -0.004 0.000 0.934 21 D HN 0.182 nan 8.370 nan 0.000 0.511 22 A N 1.786 124.611 122.820 0.009 0.000 2.332 22 A HA 0.445 4.766 4.320 0.000 0.000 0.258 22 A C -2.091 175.511 177.584 0.029 0.000 1.087 22 A CA -1.172 50.867 52.037 0.002 0.000 0.802 22 A CB 0.062 19.070 19.000 0.013 0.000 1.042 22 A HN -0.037 nan 8.150 nan 0.000 0.489 23 P HA 0.183 nan 4.420 nan 0.000 0.266 23 P C -0.641 176.784 177.300 0.208 0.000 1.195 23 P CA 0.174 63.337 63.100 0.106 0.000 0.768 23 P CB 0.509 32.275 31.700 0.111 0.000 0.838 24 V N 4.753 124.735 119.914 0.113 0.000 2.532 24 V HA 0.406 4.526 4.120 0.000 0.000 0.295 24 V C 0.653 176.689 176.094 -0.095 0.000 1.041 24 V CA -0.574 61.746 62.300 0.034 0.000 0.926 24 V CB 1.321 33.117 31.823 -0.044 0.000 0.992 24 V HN 0.380 nan 8.190 nan 0.000 0.457 25 I N 3.785 124.238 120.570 -0.195 0.000 2.447 25 I HA 0.383 4.553 4.170 0.000 0.000 0.287 25 I C -0.909 174.889 176.117 -0.531 0.000 1.023 25 I CA -0.586 60.410 61.300 -0.507 0.000 1.083 25 I CB 1.675 39.225 38.000 -0.749 0.000 1.245 25 I HN 0.604 nan 8.210 nan 0.000 0.434 26 H N 6.969 125.559 119.070 -0.800 0.000 2.504 26 H HA 0.477 5.033 4.556 0.000 0.000 0.322 26 H C -1.560 173.328 175.328 -0.732 0.000 1.055 26 H CA -0.875 54.771 56.048 -0.669 0.000 1.231 26 H CB 0.824 30.120 29.762 -0.776 0.000 1.417 26 H HN 0.283 nan 8.280 nan 0.000 0.472 27 F N 4.105 123.913 119.950 -0.237 0.000 2.421 27 F HA 0.297 4.824 4.527 0.000 0.000 0.337 27 F C 0.719 176.320 175.800 -0.333 0.000 1.105 27 F CA -0.436 57.191 58.000 -0.622 0.000 1.049 27 F CB 1.052 39.137 39.000 -1.526 0.000 1.139 27 F HN 0.497 nan 8.300 nan 0.000 0.479 28 H N 1.664 120.773 119.070 0.065 0.000 2.708 28 H HA 0.197 4.754 4.556 0.000 0.000 0.320 28 H C -0.436 175.180 175.328 0.479 0.000 0.991 28 H CA -0.889 55.252 56.048 0.155 0.000 1.243 28 H CB 0.973 30.721 29.762 -0.024 0.000 1.446 28 H HN 0.736 nan 8.280 nan 0.000 0.502 29 H N 1.693 121.090 119.070 0.545 0.000 2.671 29 H HA 0.390 4.946 4.556 0.000 0.000 0.372 29 H C 0.599 175.957 175.328 0.049 0.000 1.227 29 H CA -0.301 55.886 56.048 0.232 0.000 1.426 29 H CB 0.651 30.396 29.762 -0.029 0.000 1.480 29 H HN 0.640 nan 8.280 nan 0.000 0.611 30 G N -0.658 108.235 108.800 0.154 0.000 2.537 30 G HA2 0.227 4.187 3.960 0.000 0.000 0.297 30 G HA3 0.227 4.187 3.960 0.000 0.000 0.297 30 G C -1.361 173.623 174.900 0.140 0.000 1.310 30 G CA -1.204 43.942 45.100 0.077 0.000 1.027 30 G HN 0.801 nan 8.290 nan 0.000 0.505 31 W N 1.419 122.666 121.300 -0.089 0.000 2.272 31 W HA 0.543 5.203 4.660 0.000 0.000 0.318 31 W C -1.846 174.504 176.519 -0.282 0.000 1.255 31 W CA -2.057 55.244 57.345 -0.073 0.000 1.200 31 W CB 1.678 31.147 29.460 0.016 0.000 1.170 31 W HN 0.262 nan 8.180 nan 0.000 0.549 32 P HA 0.152 nan 4.420 nan 0.000 0.235 32 P C -0.359 176.267 177.300 -1.123 0.000 1.870 32 P CA 0.050 62.106 63.100 -1.740 0.000 1.086 32 P CB 0.248 30.103 31.700 -3.075 0.000 1.797 33 L N -0.180 120.621 121.223 -0.703 0.000 2.822 33 L HA 0.605 4.945 4.340 0.000 0.000 0.153 33 L C 1.177 177.584 176.870 -0.772 0.000 1.695 33 L CA -0.297 54.105 54.840 -0.731 0.000 2.336 33 L CB -0.406 41.229 42.059 -0.707 0.000 2.854 33 L HN 0.176 nan 8.230 nan 0.000 0.610 34 S N -2.486 112.604 115.700 -1.017 0.000 2.655 34 S HA 0.452 4.922 4.470 0.000 0.000 0.266 34 S C 0.065 174.302 174.600 -0.605 0.000 1.149 34 S CA -0.196 57.364 58.200 -1.067 0.000 0.818 34 S CB 0.920 63.844 63.200 -0.460 0.000 1.130 34 S HN 0.552 nan 8.310 nan 0.000 0.476 35 A N 0.367 123.083 122.820 -0.173 0.000 2.125 35 A HA 0.005 4.325 4.320 0.000 0.000 0.219 35 A C 1.343 178.962 177.584 0.058 0.000 1.156 35 A CA 1.931 54.044 52.037 0.126 0.000 0.671 35 A CB -1.231 17.866 19.000 0.163 0.000 0.794 35 A HN 0.760 nan 8.150 nan 0.000 0.459 36 D N -0.388 119.972 120.400 -0.066 0.000 2.310 36 D HA -0.075 4.565 4.640 0.000 0.000 0.212 36 D C 1.185 177.427 176.300 -0.097 0.000 0.965 36 D CA 1.061 55.029 54.000 -0.053 0.000 0.879 36 D CB -0.234 40.513 40.800 -0.089 0.000 0.921 36 D HN 0.504 nan 8.370 nan 0.000 0.510 37 D N -1.574 118.696 120.400 -0.217 0.000 2.371 37 D HA -0.072 4.569 4.640 0.000 0.000 0.221 37 D C 0.736 176.808 176.300 -0.381 0.000 0.986 37 D CA 0.486 54.283 54.000 -0.338 0.000 0.899 37 D CB 0.002 40.500 40.800 -0.503 0.000 0.902 37 D HN 0.296 nan 8.370 nan 0.000 0.530 38 W N 0.200 121.433 121.300 -0.111 0.000 3.239 38 W HA 0.184 4.845 4.660 0.000 0.000 0.348 38 W C 1.425 177.850 176.519 -0.155 0.000 1.183 38 W CA -0.747 56.489 57.345 -0.181 0.000 1.819 38 W CB 0.464 29.741 29.460 -0.305 0.000 1.091 38 W HN -0.185 nan 8.180 nan 0.000 0.629 39 D N 1.240 121.709 120.400 0.115 0.000 2.204 39 D HA -0.318 4.322 4.640 0.000 0.000 0.189 39 D C 2.234 178.623 176.300 0.149 0.000 1.006 39 D CA 2.512 56.599 54.000 0.145 0.000 0.855 39 D CB -0.845 40.019 40.800 0.107 0.000 0.946 39 D HN 0.163 nan 8.370 nan 0.000 0.448 40 A N 0.222 123.105 122.820 0.106 0.000 1.908 40 A HA -0.255 4.065 4.320 0.000 0.000 0.218 40 A C 2.175 179.861 177.584 0.172 0.000 1.181 40 A CA 1.981 54.087 52.037 0.115 0.000 0.627 40 A CB -0.584 18.451 19.000 0.057 0.000 0.818 40 A HN 0.165 nan 8.150 nan 0.000 0.445 41 Q N -0.201 119.696 119.800 0.163 0.000 2.083 41 Q HA 0.055 4.396 4.340 0.000 0.000 0.198 41 Q C 2.053 178.162 176.000 0.182 0.000 0.969 41 Q CA 1.177 57.102 55.803 0.202 0.000 0.838 41 Q CB -0.428 28.325 28.738 0.026 0.000 0.900 41 Q HN 0.699 nan 8.270 nan 0.000 0.436 42 L N -0.379 120.841 121.223 -0.006 0.000 2.017 42 L HA -0.188 4.152 4.340 0.000 0.000 0.208 42 L C 2.153 179.221 176.870 0.330 0.000 1.073 42 L CA 1.102 56.002 54.840 0.098 0.000 0.745 42 L CB -0.569 41.541 42.059 0.086 0.000 0.894 42 L HN 0.257 nan 8.230 nan 0.000 0.432 43 L N -1.335 120.073 121.223 0.309 0.000 2.093 43 L HA -0.225 4.115 4.340 0.000 0.000 0.208 43 L C 2.590 179.596 176.870 0.227 0.000 1.085 43 L CA 1.172 56.162 54.840 0.250 0.000 0.755 43 L CB -0.485 41.682 42.059 0.181 0.000 0.904 43 L HN 0.179 nan 8.230 nan 0.000 0.435 44 F N 0.459 120.475 119.950 0.109 0.000 2.102 44 F HA -0.248 4.279 4.527 0.000 0.000 0.298 44 F C 2.122 177.942 175.800 0.033 0.000 1.105 44 F CA 1.628 59.646 58.000 0.029 0.000 1.239 44 F CB -0.273 38.652 39.000 -0.124 0.000 0.991 44 F HN -0.126 nan 8.300 nan 0.000 0.474 45 F N 0.075 120.289 119.950 0.441 0.000 2.325 45 F HA -0.076 4.451 4.527 0.000 0.000 0.299 45 F C 2.144 178.155 175.800 0.351 0.000 1.090 45 F CA 0.813 59.061 58.000 0.413 0.000 1.392 45 F CB -0.681 38.557 39.000 0.398 0.000 1.053 45 F HN -0.030 nan 8.300 nan 0.000 0.521 46 L N -0.580 120.857 121.223 0.356 0.000 2.056 46 L HA -0.182 4.158 4.340 0.000 0.000 0.207 46 L C 2.588 179.507 176.870 0.082 0.000 1.078 46 L CA 1.184 56.170 54.840 0.243 0.000 0.749 46 L CB -0.772 41.416 42.059 0.216 0.000 0.901 46 L HN 0.117 nan 8.230 nan 0.000 0.433 47 A N -1.912 120.886 122.820 -0.035 0.000 2.172 47 A HA -0.154 4.167 4.320 0.000 0.000 0.216 47 A C 1.440 178.749 177.584 -0.459 0.000 1.154 47 A CA 0.958 52.847 52.037 -0.247 0.000 0.701 47 A CB -0.531 18.272 19.000 -0.328 0.000 0.789 47 A HN 0.470 nan 8.150 nan 0.000 0.465 48 H N -1.458 117.516 119.070 -0.161 0.000 2.469 48 H HA 0.305 4.861 4.556 0.000 0.000 0.286 48 H C 1.353 176.641 175.328 -0.066 0.000 1.106 48 H CA 0.433 56.403 56.048 -0.130 0.000 1.055 48 H CB 0.133 29.762 29.762 -0.221 0.000 1.618 48 H HN 0.575 nan 8.280 nan 0.000 0.559 49 G N 0.666 109.447 108.800 -0.031 0.000 2.141 49 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 49 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 49 G C -0.431 174.315 174.900 -0.257 0.000 0.982 49 G CA -0.127 44.871 45.100 -0.170 0.000 0.662 49 G HN 0.334 nan 8.290 nan 0.000 0.527 50 Y N -0.552 119.843 120.300 0.158 0.000 2.534 50 Y HA 0.721 5.271 4.550 0.000 0.000 0.329 50 Y C 0.822 176.808 175.900 0.143 0.000 1.154 50 Y CA -1.067 57.129 58.100 0.160 0.000 1.192 50 Y CB 1.024 39.628 38.460 0.240 0.000 1.275 50 Y HN 0.177 nan 8.280 nan 0.000 0.491 51 R N 1.784 122.452 120.500 0.280 0.000 2.265 51 R HA 0.636 4.976 4.340 0.000 0.000 0.319 51 R C -1.644 174.766 176.300 0.184 0.000 1.006 51 R CA -0.664 55.547 56.100 0.186 0.000 0.880 51 R CB 0.696 31.057 30.300 0.101 0.000 1.077 51 R HN 0.608 nan 8.270 nan 0.000 0.454 52 V N 2.000 122.026 119.914 0.187 0.000 2.459 52 V HA 0.695 4.815 4.120 0.000 0.000 0.295 52 V C -0.647 175.424 176.094 -0.039 0.000 1.029 52 V CA -0.728 61.659 62.300 0.146 0.000 0.874 52 V CB 1.790 33.768 31.823 0.258 0.000 0.985 52 V HN 0.465 nan 8.190 nan 0.000 0.438 53 V N 3.521 123.362 119.914 -0.122 0.000 2.656 53 V HA 0.958 5.078 4.120 0.000 0.000 0.307 53 V C 0.193 176.119 176.094 -0.280 0.000 1.051 53 V CA 0.055 62.169 62.300 -0.311 0.000 0.893 53 V CB 1.739 33.239 31.823 -0.538 0.000 0.999 53 V HN 1.474 nan 8.190 nan 0.000 0.426 54 A N 3.634 126.306 122.820 -0.245 0.000 2.429 54 A HA 0.777 5.097 4.320 0.000 0.000 0.289 54 A C -0.880 176.728 177.584 0.040 0.000 1.043 54 A CA -0.613 51.383 52.037 -0.069 0.000 0.722 54 A CB 1.113 20.077 19.000 -0.060 0.000 1.243 54 A HN 1.069 nan 8.150 nan 0.000 0.415 55 H N 0.578 119.686 119.070 0.062 0.000 2.651 55 H HA 0.676 5.232 4.556 0.000 0.000 0.353 55 H C -1.663 173.835 175.328 0.284 0.000 1.178 55 H CA -0.868 55.264 56.048 0.140 0.000 1.224 55 H CB 1.408 31.229 29.762 0.098 0.000 1.702 55 H HN 0.409 nan 8.280 nan 0.000 0.550 56 D N 1.435 122.010 120.400 0.292 0.000 2.249 56 D HA 0.173 4.813 4.640 0.000 0.000 0.246 56 D C 0.583 177.071 176.300 0.313 0.000 1.114 56 D CA -0.480 53.695 54.000 0.292 0.000 0.854 56 D CB 1.612 42.577 40.800 0.275 0.000 1.132 56 D HN 0.434 nan 8.370 nan 0.000 0.461 57 R N 1.670 122.331 120.500 0.268 0.000 2.756 57 R HA 0.015 4.356 4.340 0.000 0.000 0.264 57 R C 0.401 176.867 176.300 0.278 0.000 1.026 57 R CA -0.508 55.597 56.100 0.008 0.000 1.121 57 R CB 0.616 30.536 30.300 -0.634 0.000 0.999 57 R HN 0.479 nan 8.270 nan 0.000 0.449 58 R N 2.358 123.063 120.500 0.342 0.000 2.583 58 R HA 0.068 4.408 4.340 0.000 0.000 0.274 58 R C 0.640 177.289 176.300 0.582 0.000 0.998 58 R CA 0.555 56.910 56.100 0.424 0.000 1.081 58 R CB 0.031 30.559 30.300 0.379 0.000 0.940 58 R HN 0.870 nan 8.270 nan 0.000 0.413 59 G N 1.207 110.262 108.800 0.426 0.000 2.184 59 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 59 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 59 G C -0.510 174.460 174.900 0.117 0.000 0.975 59 G CA 0.755 46.028 45.100 0.288 0.000 0.642 59 G HN 0.848 nan 8.290 nan 0.000 0.536 60 H N -0.894 118.263 119.070 0.145 0.000 2.573 60 H HA 0.594 5.150 4.556 0.000 0.000 0.351 60 H C 1.243 176.578 175.328 0.013 0.000 1.163 60 H CA 0.685 56.795 56.048 0.104 0.000 1.205 60 H CB 1.219 31.074 29.762 0.155 0.000 1.605 60 H HN 0.993 nan 8.280 nan 0.000 0.525 61 G N 1.329 110.137 108.800 0.015 0.000 2.665 61 G HA2 -0.429 3.532 3.960 0.000 0.000 0.326 61 G HA3 -0.429 3.532 3.960 0.000 0.000 0.326 61 G C 0.998 175.838 174.900 -0.099 0.000 1.231 61 G CA 1.103 46.142 45.100 -0.103 0.000 0.992 61 G HN 0.657 nan 8.290 nan 0.000 0.549 62 R N 0.745 121.159 120.500 -0.142 0.000 2.362 62 R HA 0.436 4.776 4.340 0.000 0.000 0.227 62 R C 1.012 177.433 176.300 0.201 0.000 0.905 62 R CA 0.467 56.493 56.100 -0.123 0.000 1.067 62 R CB 0.472 30.388 30.300 -0.639 0.000 1.078 62 R HN 0.308 nan 8.270 nan 0.000 0.516 63 S N 0.965 116.819 115.700 0.256 0.000 2.603 63 S HA 0.098 4.568 4.470 0.000 0.000 0.268 63 S C 0.213 174.963 174.600 0.249 0.000 1.317 63 S CA -0.641 57.778 58.200 0.365 0.000 1.012 63 S CB 1.216 64.632 63.200 0.360 0.000 0.926 63 S HN 0.359 nan 8.310 nan 0.000 0.539 64 S N 1.990 117.825 115.700 0.224 0.000 2.558 64 S HA 0.019 4.489 4.470 0.000 0.000 0.288 64 S C 0.003 174.698 174.600 0.158 0.000 1.318 64 S CA -0.407 57.879 58.200 0.144 0.000 1.056 64 S CB -0.023 63.243 63.200 0.110 0.000 0.853 64 S HN 0.672 nan 8.310 nan 0.000 0.505 65 Q N 1.790 121.661 119.800 0.118 0.000 3.247 65 Q HA 0.207 4.547 4.340 0.000 0.000 0.326 65 Q C -0.550 175.562 176.000 0.186 0.000 1.402 65 Q CA -0.321 55.558 55.803 0.127 0.000 0.994 65 Q CB -0.149 28.623 28.738 0.056 0.000 1.647 65 Q HN 0.563 nan 8.270 nan 0.000 0.523 66 V N 2.092 122.138 119.914 0.219 0.000 2.655 66 V HA -0.078 4.042 4.120 0.000 0.000 0.300 66 V C 1.276 177.569 176.094 0.331 0.000 1.044 66 V CA 0.009 62.438 62.300 0.215 0.000 1.095 66 V CB 0.221 32.099 31.823 0.093 0.000 0.952 66 V HN 0.781 nan 8.190 nan 0.000 0.485 67 W N 4.117 125.499 121.300 0.135 0.000 2.770 67 W HA 0.092 4.752 4.660 0.000 0.000 0.256 67 W C -0.006 176.633 176.519 0.199 0.000 1.291 67 W CA 0.628 58.080 57.345 0.178 0.000 1.396 67 W CB -0.236 29.272 29.460 0.081 0.000 1.114 67 W HN 0.726 nan 8.180 nan 0.000 0.637 68 D N -1.767 118.146 120.400 -0.813 0.000 2.585 68 D HA 0.406 5.046 4.640 0.000 0.000 0.254 68 D C 0.982 176.748 176.300 -0.889 0.000 1.067 68 D CA -0.457 52.953 54.000 -0.983 0.000 1.090 68 D CB 0.679 40.596 40.800 -1.472 0.000 1.408 68 D HN 0.018 nan 8.370 nan 0.000 0.554 69 G N -0.734 107.575 108.800 -0.819 0.000 2.160 69 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 69 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 69 G C -0.217 174.236 174.900 -0.745 0.000 1.022 69 G CA 0.036 44.474 45.100 -1.103 0.000 0.741 69 G HN 0.655 nan 8.290 nan 0.000 0.508 70 H N 1.386 120.321 119.070 -0.225 0.000 2.745 70 H HA 0.400 4.956 4.556 0.000 0.000 0.235 70 H C 0.272 175.449 175.328 -0.253 0.000 1.815 70 H CA 0.725 56.737 56.048 -0.059 0.000 1.321 70 H CB -0.036 29.813 29.762 0.146 0.000 1.716 70 H HN 0.796 nan 8.280 nan 0.000 0.546 71 D N -0.822 119.294 120.400 -0.474 0.000 2.570 71 D HA 0.069 4.709 4.640 0.000 0.000 0.244 71 D C 1.003 176.878 176.300 -0.708 0.000 1.178 71 D CA -0.922 52.813 54.000 -0.442 0.000 0.881 71 D CB 0.832 41.543 40.800 -0.149 0.000 1.453 71 D HN -0.128 nan 8.370 nan 0.000 0.447 72 M N 0.598 119.998 119.600 -0.333 0.000 2.144 72 M HA -0.096 4.384 4.480 0.000 0.000 0.260 72 M C 0.744 177.071 176.300 0.046 0.000 1.067 72 M CA 1.779 57.067 55.300 -0.020 0.000 1.095 72 M CB -0.616 32.095 32.600 0.186 0.000 1.365 72 M HN 0.490 nan 8.290 nan 0.000 0.406 73 D N -1.360 119.025 120.400 -0.026 0.000 2.117 73 D HA -0.170 4.470 4.640 0.000 0.000 0.197 73 D C 2.052 178.334 176.300 -0.029 0.000 0.987 73 D CA 1.228 55.212 54.000 -0.027 0.000 0.829 73 D CB -0.448 40.288 40.800 -0.106 0.000 0.961 73 D HN 0.503 nan 8.370 nan 0.000 0.460 74 H N -0.681 118.365 119.070 -0.041 0.000 2.363 74 H HA -0.093 4.463 4.556 0.000 0.000 0.301 74 H C 1.948 177.385 175.328 0.183 0.000 1.074 74 H CA 0.907 56.968 56.048 0.021 0.000 1.354 74 H CB -0.061 29.658 29.762 -0.070 0.000 1.397 74 H HN 0.237 nan 8.280 nan 0.000 0.516 75 Y N 0.890 121.336 120.300 0.245 0.000 2.128 75 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 75 Y C 2.856 178.871 175.900 0.192 0.000 1.154 75 Y CA 0.672 58.904 58.100 0.219 0.000 1.149 75 Y CB -1.096 37.493 38.460 0.215 0.000 0.976 75 Y HN 0.160 nan 8.280 nan 0.000 0.505 76 A N 0.133 123.174 122.820 0.369 0.000 1.902 76 A HA -0.167 4.153 4.320 0.000 0.000 0.217 76 A C 1.950 179.721 177.584 0.311 0.000 1.181 76 A CA 1.937 54.187 52.037 0.356 0.000 0.623 76 A CB -0.685 18.534 19.000 0.364 0.000 0.818 76 A HN 0.348 nan 8.150 nan 0.000 0.443 77 D N 0.218 120.770 120.400 0.254 0.000 2.178 77 D HA -0.095 4.545 4.640 0.000 0.000 0.202 77 D C 1.134 177.487 176.300 0.089 0.000 0.974 77 D CA 1.145 55.261 54.000 0.193 0.000 0.841 77 D CB -0.354 40.528 40.800 0.136 0.000 0.953 77 D HN 0.384 nan 8.370 nan 0.000 0.478 78 D N 0.055 120.532 120.400 0.127 0.000 2.144 78 D HA -0.078 4.562 4.640 0.000 0.000 0.200 78 D C 2.271 178.518 176.300 -0.088 0.000 0.978 78 D CA 0.279 54.324 54.000 0.075 0.000 0.833 78 D CB -0.104 40.803 40.800 0.178 0.000 0.961 78 D HN 0.071 nan 8.370 nan 0.000 0.470 79 V N 1.509 121.351 119.914 -0.120 0.000 2.295 79 V HA -0.236 3.884 4.120 0.000 0.000 0.246 79 V C 2.558 178.450 176.094 -0.337 0.000 1.049 79 V CA 1.777 63.858 62.300 -0.365 0.000 1.024 79 V CB -0.790 30.742 31.823 -0.485 0.000 0.648 79 V HN 0.182 nan 8.190 nan 0.000 0.447 80 A N -0.043 122.658 122.820 -0.199 0.000 1.940 80 A HA -0.170 4.150 4.320 0.000 0.000 0.219 80 A C 2.410 179.931 177.584 -0.105 0.000 1.176 80 A CA 2.208 54.152 52.037 -0.154 0.000 0.631 80 A CB -0.733 17.966 19.000 -0.503 0.000 0.814 80 A HN 0.589 nan 8.150 nan 0.000 0.446 81 A N -0.651 122.115 122.820 -0.090 0.000 1.898 81 A HA 0.027 4.348 4.320 0.000 0.000 0.216 81 A C 2.237 179.772 177.584 -0.081 0.000 1.181 81 A CA 1.749 53.754 52.037 -0.053 0.000 0.620 81 A CB -0.868 18.114 19.000 -0.029 0.000 0.819 81 A HN 0.384 nan 8.150 nan 0.000 0.442 82 V N -0.413 119.396 119.914 -0.174 0.000 2.307 82 V HA -0.221 3.899 4.120 0.000 0.000 0.245 82 V C 2.579 178.555 176.094 -0.198 0.000 1.045 82 V CA 1.948 64.088 62.300 -0.267 0.000 1.024 82 V CB -0.854 30.725 31.823 -0.406 0.000 0.651 82 V HN 0.359 nan 8.190 nan 0.000 0.449 83 V N 0.423 120.260 119.914 -0.129 0.000 2.287 83 V HA -0.293 3.827 4.120 0.000 0.000 0.248 83 V C 2.708 178.786 176.094 -0.028 0.000 1.053 83 V CA 2.260 64.531 62.300 -0.048 0.000 1.027 83 V CB -1.153 30.693 31.823 0.039 0.000 0.646 83 V HN 0.568 nan 8.190 nan 0.000 0.447 84 A N -0.816 122.000 122.820 -0.007 0.000 1.930 84 A HA -0.267 4.053 4.320 0.000 0.000 0.217 84 A C 2.089 179.684 177.584 0.018 0.000 1.175 84 A CA 2.058 54.103 52.037 0.013 0.000 0.627 84 A CB -0.812 18.204 19.000 0.027 0.000 0.815 84 A HN 0.746 nan 8.150 nan 0.000 0.443 85 H N -0.055 118.963 119.070 -0.087 0.000 2.353 85 H HA 0.013 4.570 4.556 0.000 0.000 0.300 85 H C 1.495 176.765 175.328 -0.097 0.000 1.090 85 H CA 2.057 58.055 56.048 -0.082 0.000 1.327 85 H CB -0.163 29.532 29.762 -0.111 0.000 1.383 85 H HN 0.368 nan 8.280 nan 0.000 0.508 86 L N -1.121 119.998 121.223 -0.174 0.000 2.529 86 L HA 0.214 4.554 4.340 0.000 0.000 0.223 86 L C 1.403 178.192 176.870 -0.135 0.000 1.113 86 L CA 0.395 55.105 54.840 -0.218 0.000 0.861 86 L CB 0.145 42.056 42.059 -0.247 0.000 1.012 86 L HN 0.590 nan 8.230 nan 0.000 0.461 87 G N 2.041 110.787 108.800 -0.090 0.000 2.246 87 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 87 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 87 G C 0.530 175.410 174.900 -0.034 0.000 1.055 87 G CA 0.521 45.592 45.100 -0.049 0.000 0.851 87 G HN 0.600 nan 8.290 nan 0.000 0.500 88 I N -2.056 118.492 120.570 -0.036 0.000 3.850 88 I HA 0.341 4.512 4.170 0.000 0.000 0.333 88 I C 0.872 177.015 176.117 0.045 0.000 1.511 88 I CA -0.930 60.358 61.300 -0.019 0.000 1.199 88 I CB 0.065 38.021 38.000 -0.072 0.000 1.217 88 I HN 0.221 nan 8.210 nan 0.000 0.423 89 Q N 1.652 121.487 119.800 0.058 0.000 2.432 89 Q HA 0.234 4.575 4.340 0.000 0.000 0.264 89 Q C 0.917 176.970 176.000 0.088 0.000 1.035 89 Q CA 0.553 56.416 55.803 0.100 0.000 0.908 89 Q CB 0.483 29.266 28.738 0.074 0.000 1.280 89 Q HN 0.629 nan 8.270 nan 0.000 0.455 90 G N -0.230 108.640 108.800 0.115 0.000 2.179 90 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 90 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 90 G C 0.393 175.344 174.900 0.085 0.000 0.977 90 G CA 0.276 45.427 45.100 0.086 0.000 0.641 90 G HN 1.128 nan 8.290 nan 0.000 0.533 91 A N -0.550 122.332 122.820 0.103 0.000 2.366 91 A HA 0.672 4.992 4.320 0.000 0.000 0.250 91 A C 0.752 178.340 177.584 0.007 0.000 1.099 91 A CA 0.494 52.534 52.037 0.005 0.000 0.794 91 A CB 0.738 19.674 19.000 -0.106 0.000 1.056 91 A HN 1.140 nan 8.150 nan 0.000 0.499 92 V N 2.355 122.186 119.914 -0.139 0.000 2.498 92 V HA 0.239 4.360 4.120 0.000 0.000 0.279 92 V C 0.022 175.916 176.094 -0.333 0.000 1.048 92 V CA -0.130 62.081 62.300 -0.149 0.000 0.967 92 V CB 0.740 32.424 31.823 -0.231 0.000 0.988 92 V HN 0.835 nan 8.190 nan 0.000 0.473 93 H N 3.312 122.283 119.070 -0.166 0.000 2.481 93 H HA 0.517 5.073 4.556 0.000 0.000 0.333 93 H C -0.976 174.190 175.328 -0.271 0.000 1.066 93 H CA -0.443 55.482 56.048 -0.206 0.000 1.209 93 H CB 2.143 31.813 29.762 -0.154 0.000 1.445 93 H HN 0.377 nan 8.280 nan 0.000 0.488 94 V N 2.740 122.460 119.914 -0.323 0.000 2.448 94 V HA 0.492 4.612 4.120 0.000 0.000 0.295 94 V C 0.450 176.504 176.094 -0.067 0.000 1.025 94 V CA -0.732 61.391 62.300 -0.295 0.000 0.859 94 V CB 1.770 33.209 31.823 -0.640 0.000 0.988 94 V HN 0.923 nan 8.190 nan 0.000 0.431 95 G N 1.924 110.752 108.800 0.048 0.000 2.590 95 G HA2 0.563 4.523 3.960 0.000 0.000 0.310 95 G HA3 0.563 4.523 3.960 0.000 0.000 0.310 95 G C -1.601 173.477 174.900 0.296 0.000 1.347 95 G CA -0.535 44.673 45.100 0.180 0.000 0.963 95 G HN 0.790 nan 8.290 nan 0.000 0.494 96 H N 1.972 121.242 119.070 0.333 0.000 2.459 96 H HA 0.631 5.187 4.556 0.000 0.000 0.332 96 H C 1.016 176.340 175.328 -0.008 0.000 1.094 96 H CA 0.898 57.016 56.048 0.116 0.000 1.224 96 H CB 1.583 31.337 29.762 -0.013 0.000 1.449 96 H HN 0.826 nan 8.280 nan 0.000 0.484 97 S N 2.537 117.876 115.700 -0.602 0.000 4.110 97 S HA -0.368 4.103 4.470 0.000 0.000 0.573 97 S C 1.761 176.240 174.600 -0.201 0.000 1.936 97 S CA 2.324 60.278 58.200 -0.409 0.000 4.227 97 S CB -1.680 61.240 63.200 -0.467 0.000 0.327 97 S HN 0.890 nan 8.310 nan 0.000 0.532 98 T N 2.122 116.576 114.554 -0.166 0.000 2.778 98 T HA -0.007 4.343 4.350 0.000 0.000 0.269 98 T C 1.807 176.476 174.700 -0.052 0.000 1.050 98 T CA 2.006 64.071 62.100 -0.058 0.000 1.137 98 T CB -1.202 67.692 68.868 0.044 0.000 0.860 98 T HN 0.934 nan 8.240 nan 0.000 0.468 99 G N 0.683 109.446 108.800 -0.062 0.000 2.448 99 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 99 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 99 G C 1.651 176.509 174.900 -0.070 0.000 1.127 99 G CA 0.869 45.957 45.100 -0.020 0.000 0.766 99 G HN 0.572 nan 8.290 nan 0.000 0.552 100 G N 0.687 109.429 108.800 -0.097 0.000 2.422 100 G HA2 0.104 4.064 3.960 0.000 0.000 0.218 100 G HA3 0.104 4.064 3.960 0.000 0.000 0.218 100 G C 1.706 176.431 174.900 -0.292 0.000 1.140 100 G CA 1.239 46.243 45.100 -0.159 0.000 0.775 100 G HN 0.520 nan 8.290 nan 0.000 0.545 101 G N 0.539 109.114 108.800 -0.375 0.000 2.402 101 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 101 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 101 G C 1.500 176.210 174.900 -0.317 0.000 1.162 101 G CA 1.131 45.757 45.100 -0.790 0.000 0.777 101 G HN 0.530 nan 8.290 nan 0.000 0.539 102 E N 0.024 120.186 120.200 -0.064 0.000 2.085 102 E HA -0.129 4.221 4.350 0.000 0.000 0.194 102 E C 2.563 179.131 176.600 -0.053 0.000 0.994 102 E CA 1.239 57.682 56.400 0.071 0.000 0.801 102 E CB -0.114 29.636 29.700 0.084 0.000 0.743 102 E HN 0.247 nan 8.360 nan 0.000 0.453 103 V N 0.401 120.158 119.914 -0.261 0.000 2.295 103 V HA -0.240 3.880 4.120 0.000 0.000 0.246 103 V C 2.428 178.452 176.094 -0.117 0.000 1.049 103 V CA 1.501 63.600 62.300 -0.336 0.000 1.024 103 V CB -0.247 31.340 31.823 -0.393 0.000 0.648 103 V HN 0.228 nan 8.190 nan 0.000 0.447 104 V N 0.122 119.961 119.914 -0.125 0.000 2.295 104 V HA -0.244 3.876 4.120 0.000 0.000 0.246 104 V C 2.615 178.746 176.094 0.061 0.000 1.049 104 V CA 2.270 64.538 62.300 -0.054 0.000 1.024 104 V CB -0.791 30.959 31.823 -0.123 0.000 0.648 104 V HN 0.467 nan 8.190 nan 0.000 0.447 105 R N -0.528 120.065 120.500 0.154 0.000 2.115 105 R HA -0.170 4.171 4.340 0.000 0.000 0.230 105 R C 2.126 178.521 176.300 0.159 0.000 1.111 105 R CA 1.606 57.843 56.100 0.229 0.000 0.976 105 R CB -0.954 29.562 30.300 0.360 0.000 0.870 105 R HN 0.611 nan 8.270 nan 0.000 0.445 106 Y N 0.053 120.370 120.300 0.029 0.000 2.163 106 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 106 Y C 1.787 177.686 175.900 -0.003 0.000 1.136 106 Y CA 1.983 60.098 58.100 0.024 0.000 1.147 106 Y CB -0.158 38.238 38.460 -0.106 0.000 0.987 106 Y HN 0.015 nan 8.280 nan 0.000 0.509 107 M N -0.478 119.047 119.600 -0.124 0.000 2.460 107 M HA -0.089 4.391 4.480 0.000 0.000 0.263 107 M C 2.137 178.346 176.300 -0.152 0.000 1.071 107 M CA 1.221 56.406 55.300 -0.192 0.000 1.096 107 M CB -0.164 32.387 32.600 -0.082 0.000 1.408 107 M HN 0.448 nan 8.290 nan 0.000 0.463 108 A N 1.120 123.882 122.820 -0.097 0.000 1.887 108 A HA -0.048 4.272 4.320 0.000 0.000 0.212 108 A C 2.088 179.595 177.584 -0.128 0.000 1.198 108 A CA 0.699 52.691 52.037 -0.076 0.000 0.628 108 A CB -0.250 18.743 19.000 -0.012 0.000 0.847 108 A HN 0.557 nan 8.150 nan 0.000 0.449 109 R N -1.790 118.615 120.500 -0.158 0.000 2.300 109 R HA 0.126 4.466 4.340 0.000 0.000 0.199 109 R C -0.240 175.754 176.300 -0.511 0.000 0.920 109 R CA 0.491 56.427 56.100 -0.274 0.000 1.046 109 R CB -0.116 30.038 30.300 -0.243 0.000 0.984 109 R HN 0.444 nan 8.270 nan 0.000 0.493 110 H N 1.450 120.320 119.070 -0.333 0.000 2.471 110 H HA 0.215 4.771 4.556 0.000 0.000 0.234 110 H C -1.871 173.229 175.328 -0.380 0.000 1.388 110 H CA -1.759 54.045 56.048 -0.407 0.000 1.198 110 H CB 1.522 30.861 29.762 -0.704 0.000 1.714 110 H HN 0.149 nan 8.280 nan 0.000 0.536 111 P HA -0.156 nan 4.420 nan 0.000 0.225 111 P C 1.410 178.662 177.300 -0.081 0.000 1.148 111 P CA 0.866 63.890 63.100 -0.127 0.000 0.779 111 P CB 0.411 32.050 31.700 -0.101 0.000 0.780 112 E N 0.595 120.760 120.200 -0.058 0.000 2.265 112 E HA -0.173 4.177 4.350 0.000 0.000 0.196 112 E C 0.320 176.917 176.600 -0.006 0.000 0.996 112 E CA 0.887 57.275 56.400 -0.019 0.000 0.832 112 E CB -1.000 28.704 29.700 0.008 0.000 0.756 112 E HN 0.182 nan 8.360 nan 0.000 0.491 113 D N 1.729 122.116 120.400 -0.022 0.000 2.380 113 D HA 0.043 4.683 4.640 0.000 0.000 0.230 113 D C -0.429 175.876 176.300 0.008 0.000 1.154 113 D CA -0.426 53.586 54.000 0.019 0.000 0.859 113 D CB 0.643 41.483 40.800 0.066 0.000 1.045 113 D HN -0.238 nan 8.370 nan 0.000 0.495 114 K N 3.784 124.199 120.400 0.024 0.000 2.408 114 K HA 0.098 4.418 4.320 0.000 0.000 0.231 114 K C -0.143 176.485 176.600 0.046 0.000 1.261 114 K CA -0.257 56.043 56.287 0.021 0.000 1.193 114 K CB -0.540 31.970 32.500 0.018 0.000 1.431 114 K HN 0.298 nan 8.250 nan 0.000 0.243 115 V N 1.851 121.800 119.914 0.058 0.000 2.584 115 V HA -0.161 3.959 4.120 0.000 0.000 0.303 115 V C 1.867 178.004 176.094 0.071 0.000 1.035 115 V CA 0.523 62.888 62.300 0.108 0.000 1.172 115 V CB 0.460 32.345 31.823 0.104 0.000 0.896 115 V HN 0.646 nan 8.190 nan 0.000 0.486 116 A N 5.828 128.690 122.820 0.070 0.000 1.841 116 A HA 0.021 4.341 4.320 0.000 0.000 0.214 116 A C 1.004 178.601 177.584 0.023 0.000 1.195 116 A CA 1.245 53.300 52.037 0.030 0.000 0.611 116 A CB 0.036 19.043 19.000 0.011 0.000 0.835 116 A HN 0.786 nan 8.150 nan 0.000 0.443 117 K N -2.985 117.436 120.400 0.035 0.000 2.522 117 K HA 0.685 5.005 4.320 0.000 0.000 0.275 117 K C -1.311 175.360 176.600 0.118 0.000 1.006 117 K CA -0.295 56.036 56.287 0.073 0.000 0.890 117 K CB 2.291 34.785 32.500 -0.011 0.000 1.475 117 K HN 0.389 nan 8.250 nan 0.000 0.441 118 A N 0.653 123.585 122.820 0.186 0.000 2.539 118 A HA 0.756 5.076 4.320 0.000 0.000 0.296 118 A C -1.540 176.102 177.584 0.096 0.000 1.073 118 A CA -0.657 51.442 52.037 0.104 0.000 0.700 118 A CB 1.703 20.730 19.000 0.044 0.000 1.296 118 A HN 0.263 nan 8.150 nan 0.000 0.405 119 V N 1.805 121.717 119.914 -0.003 0.000 2.577 119 V HA 0.443 4.563 4.120 0.000 0.000 0.303 119 V C -0.783 175.283 176.094 -0.046 0.000 1.042 119 V CA -0.250 62.012 62.300 -0.063 0.000 0.872 119 V CB 1.466 33.263 31.823 -0.044 0.000 0.998 119 V HN 0.730 nan 8.190 nan 0.000 0.423 120 L N 5.951 127.144 121.223 -0.050 0.000 2.298 120 L HA 0.624 4.964 4.340 0.000 0.000 0.284 120 L C -0.699 176.184 176.870 0.022 0.000 1.013 120 L CA -0.358 54.469 54.840 -0.021 0.000 0.824 120 L CB 1.570 43.603 42.059 -0.043 0.000 1.221 120 L HN 0.495 nan 8.230 nan 0.000 0.418 121 I N 3.730 124.342 120.570 0.069 0.000 2.354 121 I HA 0.336 4.506 4.170 0.000 0.000 0.286 121 I C 0.921 177.019 176.117 -0.031 0.000 1.007 121 I CA -0.587 60.766 61.300 0.088 0.000 1.167 121 I CB 1.640 39.773 38.000 0.222 0.000 1.320 121 I HN 0.857 nan 8.210 nan 0.000 0.458 122 A N 4.469 127.145 122.820 -0.239 0.000 2.640 122 A HA -0.126 4.194 4.320 0.000 0.000 0.300 122 A C 0.686 178.139 177.584 -0.217 0.000 1.499 122 A CA 0.813 52.501 52.037 -0.582 0.000 0.759 122 A CB -1.636 17.073 19.000 -0.484 0.000 1.048 122 A HN 0.978 nan 8.150 nan 0.000 0.450 123 A N -0.368 122.406 122.820 -0.078 0.000 2.340 123 A HA 0.619 4.939 4.320 0.000 0.000 0.268 123 A C 1.695 179.279 177.584 0.001 0.000 1.100 123 A CA 0.154 52.152 52.037 -0.066 0.000 0.803 123 A CB 0.412 19.359 19.000 -0.089 0.000 1.043 123 A HN 1.758 nan 8.150 nan 0.000 0.488 124 V N -1.104 118.780 119.914 -0.050 0.000 2.594 124 V HA -0.003 4.117 4.120 0.000 0.000 0.253 124 V C -1.551 174.583 176.094 0.067 0.000 1.069 124 V CA 0.435 62.753 62.300 0.031 0.000 1.082 124 V CB -2.131 29.743 31.823 0.084 0.000 0.680 124 V HN 0.619 nan 8.190 nan 0.000 0.469 125 P HA 0.143 nan 4.420 nan 0.000 0.269 125 P C -2.191 175.164 177.300 0.092 0.000 1.217 125 P CA -0.819 62.313 63.100 0.054 0.000 0.783 125 P CB -0.100 31.517 31.700 -0.139 0.000 0.898 126 P HA 0.071 nan 4.420 nan 0.000 0.219 126 P C -0.311 177.152 177.300 0.273 0.000 1.154 126 P CA 1.071 64.295 63.100 0.208 0.000 0.826 126 P CB 0.374 32.140 31.700 0.110 0.000 0.795 127 L N -2.396 118.939 121.223 0.187 0.000 2.592 127 L HA 0.328 4.668 4.340 0.000 0.000 0.258 127 L C 0.184 177.141 176.870 0.145 0.000 0.926 127 L CA -0.169 54.763 54.840 0.154 0.000 0.885 127 L CB 1.142 43.244 42.059 0.072 0.000 1.380 127 L HN -0.267 nan 8.230 nan 0.000 0.415 128 M N 2.411 122.106 119.600 0.159 0.000 2.615 128 M HA 0.232 4.712 4.480 0.000 0.000 0.262 128 M C 0.464 176.930 176.300 0.277 0.000 1.198 128 M CA 0.273 55.710 55.300 0.229 0.000 1.165 128 M CB 0.636 33.419 32.600 0.304 0.000 1.310 128 M HN 0.394 nan 8.290 nan 0.000 0.494 129 V N 1.561 121.573 119.914 0.162 0.000 3.003 129 V HA 0.074 4.194 4.120 0.000 0.000 0.305 129 V C -0.079 176.092 176.094 0.128 0.000 1.078 129 V CA -0.294 62.127 62.300 0.202 0.000 1.083 129 V CB 1.436 33.288 31.823 0.049 0.000 1.039 129 V HN 0.322 nan 8.190 nan 0.000 0.481 130 Q N 3.039 122.910 119.800 0.118 0.000 2.267 130 Q HA 0.531 4.871 4.340 0.000 0.000 0.255 130 Q C -0.446 175.576 176.000 0.037 0.000 0.923 130 Q CA -0.180 55.662 55.803 0.065 0.000 0.925 130 Q CB 1.197 29.966 28.738 0.053 0.000 1.195 130 Q HN 1.017 nan 8.270 nan 0.000 0.417 131 T N 0.046 114.614 114.554 0.023 0.000 2.841 131 T HA 0.467 4.817 4.350 0.000 0.000 0.296 131 T C -2.246 172.458 174.700 0.005 0.000 1.166 131 T CA -1.366 60.739 62.100 0.008 0.000 1.007 131 T CB 1.465 70.332 68.868 -0.001 0.000 1.253 131 T HN 0.430 nan 8.240 nan 0.000 0.511 132 P HA 0.018 nan 4.420 nan 0.000 0.219 132 P C 1.525 178.824 177.300 -0.002 0.000 1.146 132 P CA 1.399 64.499 63.100 -0.001 0.000 0.808 132 P CB -0.478 31.219 31.700 -0.004 0.000 0.779 133 G N -0.662 108.136 108.800 -0.003 0.000 2.494 133 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 133 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 133 G C 0.812 175.713 174.900 0.002 0.000 1.140 133 G CA 0.149 45.247 45.100 -0.003 0.000 0.801 133 G HN 0.313 nan 8.290 nan 0.000 0.536 134 N N 0.235 118.940 118.700 0.007 0.000 2.844 134 N HA 0.285 5.025 4.740 0.000 0.000 0.268 134 N C -1.470 174.052 175.510 0.019 0.000 1.574 134 N CA -1.857 51.202 53.050 0.015 0.000 0.838 134 N CB 1.668 40.170 38.487 0.024 0.000 1.177 134 N HN -0.091 nan 8.380 nan 0.000 0.495 135 P HA -0.007 nan 4.420 nan 0.000 0.225 135 P C 1.008 178.318 177.300 0.016 0.000 1.148 135 P CA 0.765 63.873 63.100 0.012 0.000 0.779 135 P CB 0.181 31.884 31.700 0.006 0.000 0.780 136 G N -0.184 108.627 108.800 0.018 0.000 2.985 136 G HA2 0.155 4.115 3.960 0.000 0.000 0.209 136 G HA3 0.155 4.115 3.960 0.000 0.000 0.209 136 G C 0.835 175.758 174.900 0.038 0.000 1.165 136 G CA 0.053 45.166 45.100 0.021 0.000 0.776 136 G HN 0.405 nan 8.290 nan 0.000 0.541 137 G N 0.221 109.053 108.800 0.052 0.000 2.442 137 G HA2 0.426 4.386 3.960 0.000 0.000 0.249 137 G HA3 0.426 4.386 3.960 0.000 0.000 0.249 137 G C 0.210 175.165 174.900 0.092 0.000 1.263 137 G CA -0.625 44.529 45.100 0.091 0.000 0.846 137 G HN 0.260 nan 8.290 nan 0.000 0.555 138 L N 3.462 124.759 121.223 0.124 0.000 2.483 138 L HA 0.149 4.489 4.340 0.000 0.000 0.276 138 L C -1.391 175.497 176.870 0.031 0.000 1.213 138 L CA -1.237 53.622 54.840 0.032 0.000 0.843 138 L CB 0.604 42.626 42.059 -0.062 0.000 1.107 138 L HN 0.374 nan 8.230 nan 0.000 0.487 139 P HA 0.071 nan 4.420 nan 0.000 0.276 139 P C -0.337 176.918 177.300 -0.074 0.000 1.230 139 P CA -0.325 62.748 63.100 -0.045 0.000 0.776 139 P CB 0.829 32.485 31.700 -0.073 0.000 0.888 140 K N 1.624 122.064 120.400 0.067 0.000 2.160 140 K HA -0.163 4.157 4.320 0.000 0.000 0.206 140 K C 2.172 178.764 176.600 -0.015 0.000 1.047 140 K CA 2.122 58.504 56.287 0.159 0.000 0.930 140 K CB -0.511 32.059 32.500 0.117 0.000 0.720 140 K HN 0.577 nan 8.250 nan 0.000 0.450 141 S N 0.789 116.437 115.700 -0.086 0.000 2.407 141 S HA -0.175 4.295 4.470 0.000 0.000 0.235 141 S C 2.069 176.514 174.600 -0.258 0.000 1.036 141 S CA 1.655 59.775 58.200 -0.133 0.000 1.013 141 S CB -0.789 62.341 63.200 -0.117 0.000 0.820 141 S HN 0.069 nan 8.310 nan 0.000 0.476 142 V N 0.547 120.219 119.914 -0.404 0.000 2.379 142 V HA -0.031 4.089 4.120 0.000 0.000 0.245 142 V C 2.258 177.829 176.094 -0.872 0.000 1.044 142 V CA 1.627 63.508 62.300 -0.698 0.000 1.036 142 V CB -1.042 30.329 31.823 -0.753 0.000 0.664 142 V HN 0.429 nan 8.190 nan 0.000 0.453 143 F N 0.663 120.458 119.950 -0.259 0.000 2.128 143 F HA -0.059 4.468 4.527 0.000 0.000 0.295 143 F C 2.302 178.021 175.800 -0.135 0.000 1.100 143 F CA 1.132 59.085 58.000 -0.079 0.000 1.260 143 F CB -0.950 38.019 39.000 -0.051 0.000 1.009 143 F HN 0.168 nan 8.300 nan 0.000 0.476 144 D N 0.077 120.490 120.400 0.022 0.000 2.158 144 D HA -0.146 4.494 4.640 0.000 0.000 0.197 144 D C 2.531 178.786 176.300 -0.075 0.000 0.995 144 D CA 1.516 55.497 54.000 -0.033 0.000 0.846 144 D CB -0.920 39.861 40.800 -0.031 0.000 0.941 144 D HN 0.342 nan 8.370 nan 0.000 0.456 145 G N -0.123 108.570 108.800 -0.178 0.000 2.418 145 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 145 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 145 G C 1.350 176.152 174.900 -0.163 0.000 1.158 145 G CA 0.221 45.190 45.100 -0.219 0.000 0.771 145 G HN 0.156 nan 8.290 nan 0.000 0.545 146 F N 1.097 121.020 119.950 -0.045 0.000 2.171 146 F HA -0.008 4.519 4.527 0.000 0.000 0.300 146 F C 2.999 178.760 175.800 -0.065 0.000 1.090 146 F CA 1.014 58.990 58.000 -0.040 0.000 1.293 146 F CB -0.773 38.349 39.000 0.204 0.000 1.013 146 F HN 0.205 nan 8.300 nan 0.000 0.486 147 Q N -0.262 119.590 119.800 0.086 0.000 2.124 147 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 147 Q C 2.507 178.568 176.000 0.102 0.000 0.977 147 Q CA 1.406 57.144 55.803 -0.108 0.000 0.850 147 Q CB -0.462 27.973 28.738 -0.505 0.000 0.901 147 Q HN 0.415 nan 8.270 nan 0.000 0.429 148 A N 0.902 123.759 122.820 0.061 0.000 1.933 148 A HA -0.208 4.112 4.320 0.000 0.000 0.218 148 A C 2.041 179.640 177.584 0.026 0.000 1.175 148 A CA 1.122 53.207 52.037 0.080 0.000 0.628 148 A CB -0.313 18.696 19.000 0.015 0.000 0.814 148 A HN 0.267 nan 8.150 nan 0.000 0.444 149 Q N -0.383 119.347 119.800 -0.117 0.000 2.079 149 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 149 Q C 2.298 178.253 176.000 -0.076 0.000 0.974 149 Q CA 1.650 57.281 55.803 -0.287 0.000 0.840 149 Q CB -0.453 27.642 28.738 -1.072 0.000 0.898 149 Q HN 0.504 nan 8.270 nan 0.000 0.430 150 V N 1.031 121.007 119.914 0.102 0.000 2.407 150 V HA -0.243 3.877 4.120 0.000 0.000 0.248 150 V C 2.286 178.523 176.094 0.239 0.000 1.055 150 V CA 1.836 64.326 62.300 0.318 0.000 1.049 150 V CB -0.855 31.306 31.823 0.563 0.000 0.662 150 V HN 0.327 nan 8.190 nan 0.000 0.455 151 A N 0.121 123.103 122.820 0.269 0.000 1.970 151 A HA -0.085 4.235 4.320 0.000 0.000 0.216 151 A C 2.375 180.007 177.584 0.081 0.000 1.170 151 A CA 1.724 53.866 52.037 0.174 0.000 0.645 151 A CB -0.291 18.833 19.000 0.206 0.000 0.816 151 A HN 0.659 nan 8.150 nan 0.000 0.447 152 S N -0.908 114.835 115.700 0.072 0.000 2.505 152 S HA 0.077 4.547 4.470 0.000 0.000 0.216 152 S C 0.365 174.992 174.600 0.045 0.000 1.018 152 S CA 0.243 58.470 58.200 0.045 0.000 0.911 152 S CB -0.492 62.730 63.200 0.037 0.000 0.818 152 S HN 0.829 nan 8.310 nan 0.000 0.497 153 N N -0.091 118.641 118.700 0.054 0.000 2.725 153 N HA 0.292 5.032 4.740 0.000 0.000 0.225 153 N C 0.377 175.954 175.510 0.111 0.000 1.465 153 N CA -0.646 52.452 53.050 0.079 0.000 0.830 153 N CB 0.497 39.039 38.487 0.093 0.000 1.460 153 N HN 0.031 nan 8.380 nan 0.000 0.538 154 R N 0.608 121.128 120.500 0.033 0.000 2.096 154 R HA -0.045 4.295 4.340 0.000 0.000 0.235 154 R C 1.999 178.221 176.300 -0.129 0.000 1.127 154 R CA 1.897 57.920 56.100 -0.127 0.000 0.968 154 R CB -0.113 30.017 30.300 -0.283 0.000 0.861 154 R HN 0.539 nan 8.270 nan 0.000 0.440 155 A N 0.394 123.239 122.820 0.042 0.000 1.883 155 A HA -0.257 4.064 4.320 0.000 0.000 0.217 155 A C 2.053 179.904 177.584 0.444 0.000 1.186 155 A CA 1.734 53.931 52.037 0.268 0.000 0.624 155 A CB -0.529 18.636 19.000 0.275 0.000 0.822 155 A HN 0.387 nan 8.150 nan 0.000 0.444 156 Q N -1.759 118.223 119.800 0.303 0.000 2.163 156 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 156 Q C 1.661 177.880 176.000 0.364 0.000 0.954 156 Q CA 1.316 57.290 55.803 0.284 0.000 0.851 156 Q CB -0.512 28.347 28.738 0.201 0.000 0.928 156 Q HN 0.549 nan 8.270 nan 0.000 0.459 157 F N -0.120 119.962 119.950 0.221 0.000 2.161 157 F HA -0.184 4.343 4.527 0.000 0.000 0.300 157 F C 1.324 177.403 175.800 0.464 0.000 1.089 157 F CA 1.427 59.603 58.000 0.293 0.000 1.282 157 F CB -0.430 38.743 39.000 0.290 0.000 1.010 157 F HN 0.212 nan 8.300 nan 0.000 0.485 158 Y N -1.162 119.296 120.300 0.263 0.000 2.578 158 Y HA -0.057 4.493 4.550 0.000 0.000 0.297 158 Y C 2.351 178.443 175.900 0.320 0.000 1.176 158 Y CA -0.363 57.906 58.100 0.281 0.000 1.315 158 Y CB -0.007 38.652 38.460 0.331 0.000 1.031 158 Y HN -0.038 nan 8.280 nan 0.000 0.524 159 R N 0.187 120.913 120.500 0.376 0.000 2.121 159 R HA -0.045 4.295 4.340 0.000 0.000 0.206 159 R C 1.321 177.616 176.300 -0.007 0.000 1.094 159 R CA 0.736 56.926 56.100 0.149 0.000 1.055 159 R CB -0.223 30.116 30.300 0.066 0.000 0.964 159 R HN 0.339 nan 8.270 nan 0.000 0.473 160 D N 0.691 121.111 120.400 0.034 0.000 2.104 160 D HA -0.137 4.503 4.640 0.000 0.000 0.194 160 D C 1.990 178.211 176.300 -0.132 0.000 0.994 160 D CA 1.086 55.091 54.000 0.009 0.000 0.830 160 D CB -0.247 40.643 40.800 0.150 0.000 0.959 160 D HN -0.029 nan 8.370 nan 0.000 0.452 161 V N 2.142 121.843 119.914 -0.355 0.000 2.255 161 V HA -0.167 3.953 4.120 0.000 0.000 0.247 161 V C -0.589 175.139 176.094 -0.609 0.000 1.051 161 V CA 2.017 64.002 62.300 -0.524 0.000 1.018 161 V CB -1.551 29.779 31.823 -0.821 0.000 0.641 161 V HN 0.233 nan 8.190 nan 0.000 0.445 162 P HA -0.032 nan 4.420 nan 0.000 0.225 162 P C 1.288 178.515 177.300 -0.120 0.000 1.156 162 P CA 1.741 64.392 63.100 -0.747 0.000 0.787 162 P CB 0.094 31.193 31.700 -1.001 0.000 0.802 163 A N -0.388 122.384 122.820 -0.080 0.000 2.119 163 A HA 0.262 4.582 4.320 0.000 0.000 0.216 163 A C 2.002 179.653 177.584 0.111 0.000 1.152 163 A CA 1.426 53.517 52.037 0.089 0.000 0.708 163 A CB -1.045 17.972 19.000 0.028 0.000 0.805 163 A HN 0.323 nan 8.150 nan 0.000 0.460 164 G N -0.578 108.236 108.800 0.023 0.000 2.508 164 G HA2 0.267 4.227 3.960 0.000 0.000 0.217 164 G HA3 0.267 4.227 3.960 0.000 0.000 0.217 164 G C -0.806 174.106 174.900 0.020 0.000 2.004 164 G CA 0.638 45.764 45.100 0.043 0.000 0.750 164 G HN 0.234 nan 8.290 nan 0.000 0.730 165 P HA -0.017 nan 4.420 nan 0.000 0.218 165 P C 1.652 178.898 177.300 -0.091 0.000 1.152 165 P CA 0.645 63.726 63.100 -0.031 0.000 0.826 165 P CB 0.037 31.730 31.700 -0.012 0.000 0.790 166 F N 0.370 120.131 119.950 -0.315 0.000 2.065 166 F HA -0.204 4.323 4.527 0.000 0.000 0.298 166 F C 1.725 177.201 175.800 -0.541 0.000 1.112 166 F CA 1.878 59.603 58.000 -0.458 0.000 1.212 166 F CB -0.670 37.862 39.000 -0.780 0.000 0.975 166 F HN -0.187 nan 8.300 nan 0.000 0.476 167 Y N -0.495 119.709 120.300 -0.160 0.000 2.507 167 Y HA 0.339 4.889 4.550 0.000 0.000 0.254 167 Y C 1.593 177.238 175.900 -0.425 0.000 1.171 167 Y CA 0.032 57.867 58.100 -0.443 0.000 1.238 167 Y CB 0.181 38.000 38.460 -1.068 0.000 1.148 167 Y HN 0.159 nan 8.280 nan 0.000 0.525 168 G N -0.321 108.413 108.800 -0.110 0.000 2.153 168 G HA2 -0.378 3.582 3.960 0.000 0.000 0.252 168 G HA3 -0.378 3.582 3.960 0.000 0.000 0.252 168 G C 0.715 175.690 174.900 0.124 0.000 0.994 168 G CA 0.447 45.552 45.100 0.008 0.000 0.698 168 G HN 0.627 nan 8.290 nan 0.000 0.521 169 Y N 0.449 120.799 120.300 0.083 0.000 2.574 169 Y HA -0.081 4.469 4.550 0.000 0.000 0.294 169 Y C 2.475 178.392 175.900 0.029 0.000 1.142 169 Y CA 0.995 59.123 58.100 0.047 0.000 1.314 169 Y CB -0.029 38.456 38.460 0.043 0.000 0.991 169 Y HN 0.721 nan 8.280 nan 0.000 0.555 170 N N -0.443 118.362 118.700 0.175 0.000 2.336 170 N HA 0.003 4.743 4.740 0.000 0.000 0.189 170 N C 0.273 175.833 175.510 0.084 0.000 1.113 170 N CA -0.242 52.872 53.050 0.107 0.000 0.858 170 N CB 0.201 38.735 38.487 0.079 0.000 0.970 170 N HN -0.070 nan 8.380 nan 0.000 0.471 171 R N 2.131 122.688 120.500 0.095 0.000 2.531 171 R HA 0.301 4.641 4.340 0.000 0.000 0.273 171 R C -2.170 174.170 176.300 0.066 0.000 1.070 171 R CA -2.247 53.898 56.100 0.075 0.000 1.112 171 R CB -0.248 30.101 30.300 0.081 0.000 1.049 171 R HN 0.190 nan 8.270 nan 0.000 0.508 172 P HA 0.007 nan 4.420 nan 0.000 0.268 172 P C 0.482 177.806 177.300 0.039 0.000 1.204 172 P CA 0.446 63.569 63.100 0.039 0.000 0.768 172 P CB 0.526 32.246 31.700 0.033 0.000 0.842 173 G N 1.815 110.632 108.800 0.028 0.000 2.212 173 G HA2 -0.239 3.721 3.960 0.000 0.000 0.266 173 G HA3 -0.239 3.721 3.960 0.000 0.000 0.266 173 G C 0.084 174.999 174.900 0.024 0.000 0.978 173 G CA 0.104 45.217 45.100 0.023 0.000 0.632 173 G HN 0.554 nan 8.290 nan 0.000 0.537 174 V N 1.439 121.377 119.914 0.041 0.000 2.455 174 V HA 0.372 4.492 4.120 0.000 0.000 0.273 174 V C 0.741 176.832 176.094 -0.006 0.000 1.045 174 V CA -0.064 62.267 62.300 0.053 0.000 0.976 174 V CB 1.586 33.485 31.823 0.127 0.000 0.993 174 V HN 0.437 nan 8.190 nan 0.000 0.475 175 E N 4.112 124.278 120.200 -0.056 0.000 2.194 175 E HA 0.524 4.874 4.350 0.000 0.000 0.284 175 E C 0.077 176.468 176.600 -0.348 0.000 1.035 175 E CA -0.529 55.782 56.400 -0.148 0.000 0.836 175 E CB 1.094 30.723 29.700 -0.119 0.000 1.070 175 E HN 0.840 nan 8.360 nan 0.000 0.401 176 A N 3.672 126.192 122.820 -0.500 0.000 2.322 176 A HA 0.273 4.593 4.320 0.000 0.000 0.269 176 A C -0.133 177.001 177.584 -0.751 0.000 1.094 176 A CA -0.380 51.008 52.037 -1.082 0.000 0.807 176 A CB 1.230 19.799 19.000 -0.719 0.000 1.047 176 A HN 0.518 nan 8.150 nan 0.000 0.487 177 S N -0.069 115.119 115.700 -0.853 0.000 2.498 177 S HA 0.324 4.794 4.470 0.000 0.000 0.324 177 S C 0.703 175.175 174.600 -0.213 0.000 1.071 177 S CA -0.377 57.608 58.200 -0.358 0.000 1.113 177 S CB 1.060 64.127 63.200 -0.222 0.000 0.976 177 S HN 0.727 nan 8.310 nan 0.000 0.462 178 E N 4.783 124.887 120.200 -0.160 0.000 2.153 178 E HA 0.011 4.361 4.350 0.000 0.000 0.194 178 E C 1.842 178.405 176.600 -0.063 0.000 0.988 178 E CA 2.015 58.353 56.400 -0.102 0.000 0.811 178 E CB -0.764 28.876 29.700 -0.100 0.000 0.746 178 E HN 0.828 nan 8.360 nan 0.000 0.466 179 G N 0.770 109.530 108.800 -0.066 0.000 2.421 179 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 179 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 179 G C 1.729 176.615 174.900 -0.023 0.000 1.171 179 G CA 0.969 46.045 45.100 -0.039 0.000 0.775 179 G HN 0.341 nan 8.290 nan 0.000 0.543 180 I N 0.446 120.984 120.570 -0.054 0.000 2.252 180 I HA -0.104 4.066 4.170 0.000 0.000 0.245 180 I C 2.670 178.802 176.117 0.025 0.000 1.102 180 I CA 0.708 61.957 61.300 -0.084 0.000 1.385 180 I CB -0.181 37.678 38.000 -0.236 0.000 1.064 180 I HN 0.157 nan 8.210 nan 0.000 0.414 181 I N 0.692 121.304 120.570 0.071 0.000 2.179 181 I HA -0.225 3.945 4.170 0.000 0.000 0.242 181 I C 2.684 178.909 176.117 0.179 0.000 1.088 181 I CA 1.720 63.101 61.300 0.136 0.000 1.357 181 I CB -0.915 37.133 38.000 0.081 0.000 1.051 181 I HN 0.259 nan 8.210 nan 0.000 0.409 182 G N 0.491 109.355 108.800 0.108 0.000 2.422 182 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 182 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 182 G C 1.422 176.488 174.900 0.276 0.000 1.146 182 G CA 1.082 46.276 45.100 0.158 0.000 0.769 182 G HN 0.311 nan 8.290 nan 0.000 0.547 183 N N -0.593 118.211 118.700 0.173 0.000 2.188 183 N HA -0.097 4.643 4.740 0.000 0.000 0.184 183 N C 1.700 177.284 175.510 0.124 0.000 1.018 183 N CA 1.087 54.210 53.050 0.122 0.000 0.858 183 N CB -0.349 38.165 38.487 0.046 0.000 0.989 183 N HN 0.575 nan 8.380 nan 0.000 0.426 184 W N -0.207 121.079 121.300 -0.024 0.000 2.354 184 W HA -0.139 4.521 4.660 0.000 0.000 0.315 184 W C 2.086 178.528 176.519 -0.128 0.000 1.206 184 W CA 1.459 58.717 57.345 -0.146 0.000 1.290 184 W CB -0.745 28.622 29.460 -0.154 0.000 1.152 184 W HN 0.246 nan 8.180 nan 0.000 0.489 185 W N 1.622 123.122 121.300 0.333 0.000 2.318 185 W HA -0.284 4.377 4.660 0.000 0.000 0.313 185 W C 2.746 179.323 176.519 0.096 0.000 1.221 185 W CA 2.973 60.479 57.345 0.268 0.000 1.266 185 W CB -0.800 28.784 29.460 0.206 0.000 1.150 185 W HN -0.144 nan 8.180 nan 0.000 0.496 186 R N 0.187 120.816 120.500 0.215 0.000 2.083 186 R HA -0.258 4.082 4.340 0.000 0.000 0.237 186 R C 2.284 178.438 176.300 -0.244 0.000 1.137 186 R CA 2.423 58.486 56.100 -0.061 0.000 0.951 186 R CB -0.719 29.653 30.300 0.119 0.000 0.851 186 R HN 0.351 nan 8.270 nan 0.000 0.434 187 Q N -1.038 118.611 119.800 -0.252 0.000 2.170 187 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 187 Q C 2.044 177.795 176.000 -0.416 0.000 0.976 187 Q CA 1.382 56.976 55.803 -0.349 0.000 0.858 187 Q CB -0.120 28.351 28.738 -0.445 0.000 0.907 187 Q HN 0.572 nan 8.270 nan 0.000 0.433 188 G N 0.489 108.967 108.800 -0.535 0.000 2.394 188 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 188 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 188 G C 1.341 176.215 174.900 -0.044 0.000 1.176 188 G CA 0.498 45.304 45.100 -0.489 0.000 0.786 188 G HN 0.134 nan 8.290 nan 0.000 0.533 189 M N 1.282 120.719 119.600 -0.271 0.000 2.279 189 M HA 0.056 4.536 4.480 0.000 0.000 0.264 189 M C 2.585 178.746 176.300 -0.233 0.000 1.062 189 M CA 0.588 55.690 55.300 -0.330 0.000 1.099 189 M CB -1.010 31.138 32.600 -0.753 0.000 1.394 189 M HN 0.563 nan 8.290 nan 0.000 0.426 190 I N -2.492 117.946 120.570 -0.220 0.000 3.111 190 I HA 0.203 4.373 4.170 0.000 0.000 0.272 190 I C 1.153 177.181 176.117 -0.149 0.000 1.268 190 I CA -0.044 61.156 61.300 -0.168 0.000 1.467 190 I CB -0.924 36.980 38.000 -0.160 0.000 1.087 190 I HN 0.055 nan 8.210 nan 0.000 0.467 191 G N 0.903 109.613 108.800 -0.151 0.000 2.580 191 G HA2 0.303 4.263 3.960 0.000 0.000 0.278 191 G HA3 0.303 4.263 3.960 0.000 0.000 0.278 191 G C -0.522 174.116 174.900 -0.437 0.000 1.212 191 G CA -0.278 44.668 45.100 -0.257 0.000 0.939 191 G HN 0.250 nan 8.290 nan 0.000 0.513 192 S N -0.609 114.762 115.700 -0.548 0.000 2.528 192 S HA 0.397 4.867 4.470 0.000 0.000 0.277 192 S C 1.560 175.838 174.600 -0.537 0.000 1.297 192 S CA 0.207 58.166 58.200 -0.402 0.000 1.052 192 S CB 0.991 64.066 63.200 -0.209 0.000 0.917 192 S HN 1.036 nan 8.310 nan 0.000 0.492 193 A N 5.825 128.498 122.820 -0.246 0.000 1.972 193 A HA -0.043 4.277 4.320 0.000 0.000 0.219 193 A C 2.253 179.855 177.584 0.030 0.000 1.169 193 A CA 1.137 53.129 52.037 -0.075 0.000 0.635 193 A CB -0.513 18.474 19.000 -0.022 0.000 0.810 193 A HN 0.754 nan 8.150 nan 0.000 0.446 194 K N 0.115 120.503 120.400 -0.020 0.000 2.025 194 K HA -0.001 4.319 4.320 0.000 0.000 0.207 194 K C 2.193 178.783 176.600 -0.016 0.000 1.049 194 K CA 1.468 57.783 56.287 0.047 0.000 0.933 194 K CB -0.700 31.855 32.500 0.091 0.000 0.714 194 K HN 0.370 nan 8.250 nan 0.000 0.438 195 A N 0.231 122.901 122.820 -0.250 0.000 1.933 195 A HA -0.169 4.151 4.320 0.000 0.000 0.218 195 A C 1.967 179.539 177.584 -0.019 0.000 1.175 195 A CA 1.569 53.246 52.037 -0.600 0.000 0.628 195 A CB -0.784 17.950 19.000 -0.442 0.000 0.814 195 A HN 0.533 nan 8.150 nan 0.000 0.444 196 H N -3.548 115.555 119.070 0.054 0.000 2.395 196 H HA -0.117 4.439 4.556 0.000 0.000 0.299 196 H C 2.031 177.751 175.328 0.653 0.000 1.070 196 H CA 1.387 57.684 56.048 0.414 0.000 1.356 196 H CB -0.130 29.779 29.762 0.246 0.000 1.401 196 H HN 0.658 nan 8.280 nan 0.000 0.524 197 Y N 2.146 122.697 120.300 0.418 0.000 2.114 197 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 197 Y C 1.813 177.840 175.900 0.211 0.000 1.143 197 Y CA 1.731 60.015 58.100 0.307 0.000 1.135 197 Y CB -0.176 38.400 38.460 0.193 0.000 0.980 197 Y HN 0.114 nan 8.280 nan 0.000 0.499 198 D N -0.520 120.113 120.400 0.388 0.000 2.178 198 D HA -0.102 4.538 4.640 0.000 0.000 0.202 198 D C 2.348 178.751 176.300 0.172 0.000 0.974 198 D CA 1.316 55.462 54.000 0.244 0.000 0.841 198 D CB -0.927 40.034 40.800 0.267 0.000 0.953 198 D HN 0.542 nan 8.370 nan 0.000 0.478 199 G N 0.851 109.848 108.800 0.329 0.000 2.485 199 G HA2 -0.241 3.719 3.960 0.000 0.000 0.221 199 G HA3 -0.241 3.719 3.960 0.000 0.000 0.221 199 G C 1.710 176.606 174.900 -0.007 0.000 1.115 199 G CA 0.326 45.703 45.100 0.460 0.000 0.751 199 G HN 0.296 nan 8.290 nan 0.000 0.567 200 I N 0.219 120.585 120.570 -0.339 0.000 2.315 200 I HA -0.137 4.033 4.170 0.000 0.000 0.248 200 I C 2.676 178.159 176.117 -1.057 0.000 1.117 200 I CA 0.415 61.047 61.300 -1.114 0.000 1.404 200 I CB -0.136 37.477 38.000 -0.645 0.000 1.071 200 I HN 0.037 nan 8.210 nan 0.000 0.419 201 V N 1.002 120.609 119.914 -0.512 0.000 2.427 201 V HA -0.253 3.867 4.120 0.000 0.000 0.248 201 V C 2.724 178.623 176.094 -0.325 0.000 1.051 201 V CA 1.842 63.910 62.300 -0.387 0.000 1.048 201 V CB -0.954 30.756 31.823 -0.190 0.000 0.666 201 V HN 0.474 nan 8.190 nan 0.000 0.456 202 A N 0.930 123.641 122.820 -0.181 0.000 1.908 202 A HA -0.215 4.105 4.320 0.000 0.000 0.218 202 A C 2.022 179.667 177.584 0.100 0.000 1.181 202 A CA 2.250 54.285 52.037 -0.004 0.000 0.627 202 A CB -0.651 18.462 19.000 0.189 0.000 0.818 202 A HN 0.722 nan 8.150 nan 0.000 0.445 203 F N 0.401 120.394 119.950 0.072 0.000 2.664 203 F HA 0.163 4.690 4.527 0.000 0.000 0.296 203 F C 1.967 177.736 175.800 -0.053 0.000 1.125 203 F CA 0.946 58.996 58.000 0.084 0.000 1.444 203 F CB -0.753 38.279 39.000 0.052 0.000 1.114 203 F HN 0.194 nan 8.300 nan 0.000 0.576 204 S N -0.428 115.006 115.700 -0.444 0.000 2.475 204 S HA 0.094 4.564 4.470 0.000 0.000 0.224 204 S C 1.391 175.752 174.600 -0.398 0.000 1.042 204 S CA 0.087 57.926 58.200 -0.602 0.000 0.935 204 S CB -0.495 61.643 63.200 -1.771 0.000 0.801 204 S HN 0.538 nan 8.310 nan 0.000 0.509 205 Q N 1.288 120.886 119.800 -0.335 0.000 2.189 205 Q HA 0.333 4.673 4.340 0.000 0.000 0.221 205 Q C -0.841 175.049 176.000 -0.183 0.000 0.848 205 Q CA -0.094 55.579 55.803 -0.217 0.000 1.007 205 Q CB 1.059 29.670 28.738 -0.211 0.000 1.116 205 Q HN 0.349 nan 8.270 nan 0.000 0.481 206 T N 0.707 115.144 114.554 -0.196 0.000 2.771 206 T HA 0.174 4.524 4.350 0.000 0.000 0.281 206 T C -0.889 173.490 174.700 -0.535 0.000 0.982 206 T CA -0.600 61.267 62.100 -0.389 0.000 0.978 206 T CB 1.187 69.751 68.868 -0.506 0.000 0.930 206 T HN 0.043 nan 8.240 nan 0.000 0.447 207 D N 1.716 121.841 120.400 -0.459 0.000 2.347 207 D HA 0.275 4.915 4.640 0.000 0.000 0.235 207 D C -0.169 175.890 176.300 -0.402 0.000 1.149 207 D CA -0.510 53.307 54.000 -0.305 0.000 0.850 207 D CB 0.283 40.992 40.800 -0.153 0.000 1.061 207 D HN 0.394 nan 8.370 nan 0.000 0.487 208 F N 1.818 121.769 119.950 0.003 0.000 2.693 208 F HA 0.120 4.647 4.527 0.000 0.000 0.303 208 F C 2.237 178.034 175.800 -0.005 0.000 1.097 208 F CA -0.201 57.800 58.000 0.002 0.000 1.330 208 F CB 0.027 39.035 39.000 0.013 0.000 1.067 208 F HN 0.328 nan 8.300 nan 0.000 0.565 209 T N -0.265 114.354 114.554 0.108 0.000 2.635 209 T HA -0.277 4.073 4.350 0.000 0.000 0.267 209 T C 1.916 176.643 174.700 0.044 0.000 1.040 209 T CA 1.985 64.124 62.100 0.065 0.000 1.156 209 T CB -0.163 68.721 68.868 0.027 0.000 0.863 209 T HN 0.214 nan 8.240 nan 0.000 0.430 210 E N 1.366 121.578 120.200 0.021 0.000 2.058 210 E HA -0.174 4.176 4.350 0.000 0.000 0.194 210 E C 1.900 178.513 176.600 0.023 0.000 0.997 210 E CA 1.598 58.003 56.400 0.007 0.000 0.801 210 E CB -0.360 29.330 29.700 -0.017 0.000 0.746 210 E HN 0.412 nan 8.360 nan 0.000 0.450 211 D N 0.161 120.593 120.400 0.054 0.000 2.104 211 D HA -0.181 4.459 4.640 0.000 0.000 0.194 211 D C 2.171 178.500 176.300 0.050 0.000 0.994 211 D CA 1.122 55.160 54.000 0.065 0.000 0.830 211 D CB -0.423 40.463 40.800 0.143 0.000 0.959 211 D HN 0.275 nan 8.370 nan 0.000 0.452 212 L N 0.605 121.868 121.223 0.066 0.000 2.042 212 L HA -0.194 4.146 4.340 0.000 0.000 0.210 212 L C 2.382 179.263 176.870 0.018 0.000 1.076 212 L CA 1.300 56.163 54.840 0.037 0.000 0.749 212 L CB -0.363 41.721 42.059 0.042 0.000 0.893 212 L HN -0.003 nan 8.230 nan 0.000 0.432 213 K N -0.231 120.179 120.400 0.017 0.000 2.211 213 K HA -0.079 4.241 4.320 0.000 0.000 0.203 213 K C 2.015 178.615 176.600 0.001 0.000 1.050 213 K CA 1.162 57.453 56.287 0.006 0.000 0.945 213 K CB -0.307 32.194 32.500 0.003 0.000 0.732 213 K HN 0.408 nan 8.250 nan 0.000 0.451 214 G N 1.053 109.853 108.800 -0.001 0.000 2.683 214 G HA2 0.021 3.981 3.960 0.000 0.000 0.213 214 G HA3 0.021 3.981 3.960 0.000 0.000 0.213 214 G C 0.622 175.516 174.900 -0.010 0.000 1.142 214 G CA -0.238 44.856 45.100 -0.009 0.000 0.793 214 G HN 0.085 nan 8.290 nan 0.000 0.534 215 I N 1.554 122.121 120.570 -0.005 0.000 2.421 215 I HA 0.069 4.239 4.170 0.000 0.000 0.291 215 I C 0.979 177.098 176.117 0.003 0.000 1.089 215 I CA -0.218 61.080 61.300 -0.004 0.000 1.354 215 I CB 1.445 39.444 38.000 -0.002 0.000 1.413 215 I HN 0.044 nan 8.210 nan 0.000 0.513 216 Q N 4.067 123.869 119.800 0.003 0.000 2.384 216 Q HA 0.085 4.425 4.340 0.000 0.000 0.207 216 Q C 0.304 176.317 176.000 0.021 0.000 0.904 216 Q CA 0.275 56.083 55.803 0.009 0.000 0.933 216 Q CB 0.245 28.984 28.738 0.003 0.000 1.077 216 Q HN 0.658 nan 8.270 nan 0.000 0.522 217 Q N 1.144 120.959 119.800 0.025 0.000 2.492 217 Q HA 0.145 4.485 4.340 0.000 0.000 0.238 217 Q C -2.280 173.765 176.000 0.075 0.000 1.045 217 Q CA -1.314 54.514 55.803 0.041 0.000 0.934 217 Q CB -0.147 28.616 28.738 0.041 0.000 1.276 217 Q HN -0.045 nan 8.270 nan 0.000 0.521 218 P HA 0.044 nan 4.420 nan 0.000 0.271 218 P C -1.272 176.222 177.300 0.324 0.000 1.220 218 P CA 0.156 63.379 63.100 0.205 0.000 0.768 218 P CB 0.611 32.417 31.700 0.177 0.000 0.848 219 V N 5.004 125.050 119.914 0.220 0.000 2.577 219 V HA 0.324 4.444 4.120 0.000 0.000 0.303 219 V C -0.333 175.643 176.094 -0.197 0.000 1.042 219 V CA -0.728 61.615 62.300 0.072 0.000 0.872 219 V CB 1.959 33.790 31.823 0.013 0.000 0.998 219 V HN 0.330 nan 8.190 nan 0.000 0.423 220 L N 6.186 127.049 121.223 -0.600 0.000 2.295 220 L HA 0.719 5.059 4.340 0.000 0.000 0.285 220 L C -0.507 176.170 176.870 -0.322 0.000 1.035 220 L CA 0.093 54.491 54.840 -0.736 0.000 0.806 220 L CB 1.710 42.886 42.059 -1.471 0.000 1.214 220 L HN 0.459 nan 8.230 nan 0.000 0.426 221 V N 6.671 126.480 119.914 -0.176 0.000 2.357 221 V HA 0.453 4.573 4.120 0.000 0.000 0.284 221 V C 0.046 176.160 176.094 0.034 0.000 1.018 221 V CA -0.380 61.893 62.300 -0.046 0.000 0.841 221 V CB 1.282 33.097 31.823 -0.013 0.000 0.991 221 V HN 0.777 nan 8.190 nan 0.000 0.437 222 M N 5.379 125.040 119.600 0.101 0.000 2.205 222 M HA 0.570 5.050 4.480 0.000 0.000 0.344 222 M C -0.820 175.646 176.300 0.277 0.000 1.085 222 M CA -0.277 55.169 55.300 0.242 0.000 1.001 222 M CB 1.338 34.097 32.600 0.266 0.000 1.626 222 M HN 0.611 nan 8.290 nan 0.000 0.442 223 H N 0.920 120.179 119.070 0.314 0.000 2.954 223 H HA 0.446 5.002 4.556 0.000 0.000 0.361 223 H C -1.026 174.501 175.328 0.331 0.000 1.122 223 H CA -0.485 55.754 56.048 0.318 0.000 1.217 223 H CB 2.174 32.138 29.762 0.338 0.000 1.776 223 H HN 0.868 nan 8.280 nan 0.000 0.533 224 G N 1.451 110.508 108.800 0.428 0.000 2.353 224 G HA2 0.139 4.099 3.960 0.000 0.000 0.284 224 G HA3 0.139 4.099 3.960 0.000 0.000 0.284 224 G C 0.588 175.555 174.900 0.112 0.000 1.172 224 G CA -0.424 44.836 45.100 0.267 0.000 0.854 224 G HN 0.703 nan 8.290 nan 0.000 0.485 225 D N 0.564 120.802 120.400 -0.269 0.000 2.371 225 D HA -0.090 4.551 4.640 0.000 0.000 0.221 225 D C 0.819 177.027 176.300 -0.153 0.000 0.986 225 D CA 0.481 54.142 54.000 -0.565 0.000 0.899 225 D CB 0.476 40.834 40.800 -0.737 0.000 0.902 225 D HN 0.329 nan 8.370 nan 0.000 0.530 226 D N 0.018 120.410 120.400 -0.012 0.000 2.593 226 D HA 0.018 4.658 4.640 0.000 0.000 0.241 226 D C -0.768 175.573 176.300 0.068 0.000 1.257 226 D CA -0.492 53.528 54.000 0.033 0.000 0.828 226 D CB -0.247 40.579 40.800 0.044 0.000 1.049 226 D HN -0.036 nan 8.370 nan 0.000 0.490 227 D N 0.971 121.442 120.400 0.118 0.000 2.346 227 D HA -0.011 4.629 4.640 0.000 0.000 0.260 227 D C 0.626 176.955 176.300 0.048 0.000 1.252 227 D CA 0.284 54.356 54.000 0.120 0.000 0.895 227 D CB 0.908 41.878 40.800 0.283 0.000 1.097 227 D HN 0.313 nan 8.370 nan 0.000 0.489 228 Q N 3.034 122.820 119.800 -0.022 0.000 2.403 228 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 228 Q C 1.246 177.191 176.000 -0.091 0.000 0.932 228 Q CA 0.352 56.135 55.803 -0.033 0.000 0.945 228 Q CB 0.892 29.616 28.738 -0.023 0.000 1.045 228 Q HN 0.635 nan 8.270 nan 0.000 0.511 229 I N -1.178 119.250 120.570 -0.235 0.000 3.565 229 I HA 0.086 4.256 4.170 0.000 0.000 0.287 229 I C 0.212 176.144 176.117 -0.308 0.000 1.193 229 I CA 0.266 61.340 61.300 -0.377 0.000 1.402 229 I CB 1.177 38.679 38.000 -0.830 0.000 1.284 229 I HN -0.176 nan 8.210 nan 0.000 0.454 230 V N 2.930 122.675 119.914 -0.282 0.000 2.443 230 V HA 0.328 4.448 4.120 0.000 0.000 0.293 230 V C -2.489 173.718 176.094 0.189 0.000 1.021 230 V CA -1.704 60.586 62.300 -0.016 0.000 0.848 230 V CB 1.461 33.294 31.823 0.018 0.000 0.998 230 V HN -0.040 nan 8.190 nan 0.000 0.424 231 P HA -0.078 nan 4.420 nan 0.000 0.258 231 P C 0.151 177.383 177.300 -0.113 0.000 1.172 231 P CA 0.457 63.591 63.100 0.057 0.000 0.762 231 P CB 0.206 31.928 31.700 0.036 0.000 0.764 232 Y N 5.280 125.417 120.300 -0.273 0.000 2.097 232 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 232 Y C 2.154 177.804 175.900 -0.418 0.000 1.152 232 Y CA 2.161 59.907 58.100 -0.590 0.000 1.136 232 Y CB -0.365 37.975 38.460 -0.200 0.000 0.975 232 Y HN 0.312 nan 8.280 nan 0.000 0.498 233 E N 0.144 120.094 120.200 -0.416 0.000 2.021 233 E HA -0.164 4.186 4.350 0.000 0.000 0.189 233 E C 2.185 178.630 176.600 -0.258 0.000 0.980 233 E CA 1.307 57.454 56.400 -0.422 0.000 0.803 233 E CB -0.695 28.895 29.700 -0.184 0.000 0.766 233 E HN 0.431 nan 8.360 nan 0.000 0.449 234 N N -0.472 118.145 118.700 -0.138 0.000 2.364 234 N HA -0.084 4.656 4.740 0.000 0.000 0.183 234 N C 1.073 176.548 175.510 -0.058 0.000 1.022 234 N CA 1.297 54.306 53.050 -0.069 0.000 0.883 234 N CB 0.143 38.623 38.487 -0.012 0.000 0.965 234 N HN 0.086 nan 8.380 nan 0.000 0.438 235 S N -1.355 114.285 115.700 -0.101 0.000 2.942 235 S HA 0.230 4.700 4.470 0.000 0.000 0.220 235 S C 1.722 176.270 174.600 -0.087 0.000 0.945 235 S CA 0.275 58.453 58.200 -0.037 0.000 0.851 235 S CB -0.481 62.761 63.200 0.070 0.000 0.820 235 S HN 0.431 nan 8.310 nan 0.000 0.624 236 G N 1.996 110.654 108.800 -0.238 0.000 2.511 236 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 236 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 236 G C 1.449 176.213 174.900 -0.226 0.000 1.218 236 G CA 1.376 46.374 45.100 -0.169 0.000 0.788 236 G HN 0.349 nan 8.290 nan 0.000 0.560 237 V N 0.823 120.476 119.914 -0.435 0.000 2.287 237 V HA -0.161 3.959 4.120 0.000 0.000 0.248 237 V C 2.735 178.716 176.094 -0.189 0.000 1.053 237 V CA 1.748 63.841 62.300 -0.344 0.000 1.027 237 V CB -0.600 30.947 31.823 -0.460 0.000 0.646 237 V HN 0.319 nan 8.190 nan 0.000 0.447 238 L N 0.006 121.130 121.223 -0.165 0.000 2.083 238 L HA -0.110 4.231 4.340 0.000 0.000 0.209 238 L C 2.504 179.339 176.870 -0.059 0.000 1.083 238 L CA 2.059 56.844 54.840 -0.092 0.000 0.752 238 L CB -0.746 41.272 42.059 -0.068 0.000 0.899 238 L HN 0.264 nan 8.230 nan 0.000 0.433 239 S N -0.316 115.352 115.700 -0.054 0.000 2.356 239 S HA -0.159 4.311 4.470 0.000 0.000 0.223 239 S C 2.084 176.664 174.600 -0.033 0.000 1.032 239 S CA 1.160 59.343 58.200 -0.027 0.000 1.005 239 S CB -0.558 62.633 63.200 -0.015 0.000 0.867 239 S HN 0.673 nan 8.310 nan 0.000 0.449 240 A N 1.572 124.362 122.820 -0.049 0.000 1.933 240 A HA -0.107 4.213 4.320 0.000 0.000 0.218 240 A C 2.075 179.636 177.584 -0.039 0.000 1.175 240 A CA 1.392 53.401 52.037 -0.046 0.000 0.628 240 A CB -0.389 18.577 19.000 -0.058 0.000 0.814 240 A HN 0.238 nan 8.150 nan 0.000 0.444 241 K N 0.100 120.472 120.400 -0.046 0.000 2.057 241 K HA 0.014 4.334 4.320 0.000 0.000 0.206 241 K C 1.825 178.412 176.600 -0.022 0.000 1.050 241 K CA 1.302 57.567 56.287 -0.036 0.000 0.935 241 K CB -0.513 31.960 32.500 -0.044 0.000 0.715 241 K HN 0.540 nan 8.250 nan 0.000 0.439 242 L N 0.847 122.059 121.223 -0.019 0.000 2.217 242 L HA -0.028 4.312 4.340 0.000 0.000 0.211 242 L C 0.848 177.716 176.870 -0.004 0.000 1.107 242 L CA 0.166 55.001 54.840 -0.008 0.000 0.783 242 L CB -0.184 41.875 42.059 0.001 0.000 0.919 242 L HN 0.026 nan 8.230 nan 0.000 0.442 243 L N 2.242 123.461 121.223 -0.006 0.000 2.433 243 L HA 0.052 4.392 4.340 0.000 0.000 0.275 243 L C -0.820 176.051 176.870 0.001 0.000 1.128 243 L CA -1.174 53.665 54.840 -0.002 0.000 0.875 243 L CB 0.402 42.458 42.059 -0.006 0.000 1.171 243 L HN -0.100 nan 8.230 nan 0.000 0.463 244 P HA -0.192 nan 4.420 nan 0.000 0.217 244 P C 0.246 177.553 177.300 0.013 0.000 1.148 244 P CA 1.508 64.612 63.100 0.006 0.000 0.828 244 P CB 0.203 31.907 31.700 0.006 0.000 0.783 245 N N -0.768 117.945 118.700 0.021 0.000 2.497 245 N HA 0.274 5.014 4.740 0.000 0.000 0.284 245 N C 0.304 175.841 175.510 0.044 0.000 1.459 245 N CA -0.361 52.711 53.050 0.037 0.000 0.899 245 N CB 0.728 39.244 38.487 0.048 0.000 1.316 245 N HN 0.044 nan 8.380 nan 0.000 0.500 246 G N 0.021 108.832 108.800 0.018 0.000 2.425 246 G HA2 0.712 4.672 3.960 0.000 0.000 0.302 246 G HA3 0.712 4.672 3.960 0.000 0.000 0.302 246 G C -0.792 174.100 174.900 -0.014 0.000 1.159 246 G CA -0.338 44.760 45.100 -0.004 0.000 0.865 246 G HN 0.195 nan 8.290 nan 0.000 0.515 247 A N 0.750 123.541 122.820 -0.049 0.000 2.414 247 A HA 0.675 4.995 4.320 0.000 0.000 0.306 247 A C -1.172 176.365 177.584 -0.079 0.000 1.054 247 A CA -0.592 51.415 52.037 -0.050 0.000 0.724 247 A CB 1.935 20.915 19.000 -0.033 0.000 1.267 247 A HN 0.995 nan 8.150 nan 0.000 0.418 248 L N 1.448 122.638 121.223 -0.055 0.000 2.309 248 L HA 0.671 5.011 4.340 0.000 0.000 0.282 248 L C -0.449 176.389 176.870 -0.053 0.000 1.036 248 L CA -0.130 54.684 54.840 -0.044 0.000 0.806 248 L CB 1.245 43.283 42.059 -0.036 0.000 1.220 248 L HN 0.513 nan 8.230 nan 0.000 0.429 249 K N 3.415 123.787 120.400 -0.047 0.000 2.507 249 K HA 0.438 4.759 4.320 0.000 0.000 0.253 249 K C -1.198 175.294 176.600 -0.181 0.000 0.969 249 K CA -0.359 55.839 56.287 -0.148 0.000 0.908 249 K CB 1.425 33.858 32.500 -0.111 0.000 1.127 249 K HN 0.726 nan 8.250 nan 0.000 0.437 250 T N 3.501 117.901 114.554 -0.256 0.000 2.837 250 T HA 0.429 4.780 4.350 0.000 0.000 0.285 250 T C -0.662 173.710 174.700 -0.546 0.000 0.984 250 T CA -0.183 61.807 62.100 -0.183 0.000 1.049 250 T CB 0.415 69.266 68.868 -0.029 0.000 0.947 250 T HN 0.215 nan 8.240 nan 0.000 0.472 251 Y N 2.038 122.203 120.300 -0.225 0.000 2.338 251 Y HA 0.334 4.884 4.550 0.000 0.000 0.328 251 Y C 0.680 176.298 175.900 -0.471 0.000 0.965 251 Y CA -1.112 56.677 58.100 -0.518 0.000 1.208 251 Y CB 0.988 38.982 38.460 -0.776 0.000 1.132 251 Y HN 0.389 nan 8.280 nan 0.000 0.469 252 K N 1.905 122.117 120.400 -0.314 0.000 2.447 252 K HA 0.250 4.570 4.320 0.000 0.000 0.281 252 K C 1.075 177.638 176.600 -0.062 0.000 1.031 252 K CA 0.865 57.039 56.287 -0.187 0.000 1.019 252 K CB 0.358 32.770 32.500 -0.146 0.000 0.918 252 K HN 1.044 nan 8.250 nan 0.000 0.476 253 G N 2.167 110.969 108.800 0.002 0.000 2.189 253 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 253 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 253 G C -0.209 174.837 174.900 0.242 0.000 0.975 253 G CA 0.018 45.181 45.100 0.105 0.000 0.644 253 G HN 0.498 nan 8.290 nan 0.000 0.537 254 Y N 2.147 122.435 120.300 -0.020 0.000 2.397 254 Y HA 0.407 4.957 4.550 0.000 0.000 0.335 254 Y C -0.954 174.963 175.900 0.029 0.000 1.213 254 Y CA -1.810 56.285 58.100 -0.008 0.000 1.391 254 Y CB 0.599 39.026 38.460 -0.056 0.000 1.293 254 Y HN 0.126 nan 8.280 nan 0.000 0.557 255 P HA 0.113 nan 4.420 nan 0.000 0.301 255 P C 0.169 177.466 177.300 -0.005 0.000 1.309 255 P CA -0.179 62.945 63.100 0.040 0.000 0.782 255 P CB 1.281 32.975 31.700 -0.011 0.000 1.282 256 H N 0.037 118.951 119.070 -0.260 0.000 2.387 256 H HA -0.004 4.552 4.556 0.000 0.000 0.299 256 H C 1.639 176.745 175.328 -0.369 0.000 1.090 256 H CA 2.302 58.107 56.048 -0.405 0.000 1.332 256 H CB -0.875 28.449 29.762 -0.730 0.000 1.386 256 H HN 0.529 nan 8.280 nan 0.000 0.516 257 G N 0.426 108.945 108.800 -0.468 0.000 3.474 257 G HA2 0.078 4.038 3.960 0.000 0.000 0.269 257 G HA3 0.078 4.038 3.960 0.000 0.000 0.269 257 G C 1.363 176.257 174.900 -0.011 0.000 1.339 257 G CA 0.169 45.161 45.100 -0.181 0.000 1.258 257 G HN 0.583 nan 8.290 nan 0.000 0.560 258 M N -0.077 119.465 119.600 -0.097 0.000 2.267 258 M HA 0.026 4.506 4.480 0.000 0.000 0.263 258 M C -0.623 175.608 176.300 -0.114 0.000 1.063 258 M CA 1.031 56.284 55.300 -0.078 0.000 1.090 258 M CB -1.365 31.209 32.600 -0.044 0.000 1.392 258 M HN -0.017 nan 8.290 nan 0.000 0.422 259 P HA -0.027 nan 4.420 nan 0.000 0.226 259 P C 0.858 178.091 177.300 -0.112 0.000 1.153 259 P CA 1.286 64.301 63.100 -0.143 0.000 0.777 259 P CB -0.055 31.516 31.700 -0.215 0.000 0.794 260 T N -0.557 113.935 114.554 -0.103 0.000 2.925 260 T HA -0.037 4.314 4.350 0.000 0.000 0.245 260 T C 1.829 176.444 174.700 -0.142 0.000 1.025 260 T CA 1.984 64.032 62.100 -0.086 0.000 1.149 260 T CB -0.874 67.987 68.868 -0.011 0.000 0.866 260 T HN 0.263 nan 8.240 nan 0.000 0.437 261 T N -0.549 113.896 114.554 -0.181 0.000 3.067 261 T HA 0.027 4.377 4.350 0.000 0.000 0.261 261 T C 0.651 174.977 174.700 -0.624 0.000 1.110 261 T CA 0.721 62.605 62.100 -0.359 0.000 1.113 261 T CB -0.292 68.358 68.868 -0.364 0.000 0.917 261 T HN 0.479 nan 8.240 nan 0.000 0.499 262 H N -0.260 118.672 119.070 -0.231 0.000 2.779 262 H HA 0.699 5.255 4.556 0.000 0.000 0.230 262 H C 1.551 176.790 175.328 -0.148 0.000 1.365 262 H CA -0.141 55.762 56.048 -0.241 0.000 1.086 262 H CB 0.358 29.815 29.762 -0.509 0.000 2.038 262 H HN 0.305 nan 8.280 nan 0.000 0.558 263 A N 0.256 123.040 122.820 -0.059 0.000 1.892 263 A HA -0.253 4.067 4.320 0.000 0.000 0.218 263 A C 1.664 179.190 177.584 -0.097 0.000 1.188 263 A CA 2.294 54.292 52.037 -0.065 0.000 0.631 263 A CB -0.226 18.742 19.000 -0.053 0.000 0.822 263 A HN 0.448 nan 8.150 nan 0.000 0.447 264 D N -0.470 119.901 120.400 -0.049 0.000 2.103 264 D HA -0.132 4.509 4.640 0.000 0.000 0.190 264 D C 1.957 178.230 176.300 -0.045 0.000 0.997 264 D CA 1.680 55.653 54.000 -0.046 0.000 0.833 264 D CB -0.424 40.395 40.800 0.032 0.000 0.961 264 D HN 0.191 nan 8.370 nan 0.000 0.447 265 V N 0.776 120.718 119.914 0.047 0.000 2.255 265 V HA -0.236 3.884 4.120 0.000 0.000 0.247 265 V C 2.408 178.530 176.094 0.047 0.000 1.051 265 V CA 1.353 63.712 62.300 0.098 0.000 1.018 265 V CB -0.473 31.478 31.823 0.214 0.000 0.641 265 V HN 0.260 nan 8.190 nan 0.000 0.445 266 I N 0.416 120.972 120.570 -0.023 0.000 2.208 266 I HA -0.241 3.930 4.170 0.000 0.000 0.245 266 I C 2.405 178.503 176.117 -0.032 0.000 1.097 266 I CA 1.556 62.830 61.300 -0.043 0.000 1.363 266 I CB -0.571 37.385 38.000 -0.072 0.000 1.051 266 I HN 0.393 nan 8.210 nan 0.000 0.413 267 N N 1.232 119.798 118.700 -0.223 0.000 2.120 267 N HA -0.132 4.608 4.740 0.000 0.000 0.188 267 N C 1.910 177.145 175.510 -0.458 0.000 1.024 267 N CA 1.637 54.348 53.050 -0.566 0.000 0.852 267 N CB -0.435 37.080 38.487 -1.620 0.000 1.003 267 N HN 0.350 nan 8.380 nan 0.000 0.424 268 A N 1.385 124.029 122.820 -0.293 0.000 1.877 268 A HA -0.153 4.167 4.320 0.000 0.000 0.216 268 A C 1.771 179.414 177.584 0.097 0.000 1.186 268 A CA 1.717 53.741 52.037 -0.021 0.000 0.620 268 A CB -0.452 18.572 19.000 0.040 0.000 0.822 268 A HN 0.144 nan 8.150 nan 0.000 0.443 269 D N -0.381 120.092 120.400 0.122 0.000 2.178 269 D HA -0.077 4.564 4.640 0.000 0.000 0.202 269 D C 1.913 178.353 176.300 0.233 0.000 0.974 269 D CA 0.666 54.777 54.000 0.185 0.000 0.841 269 D CB -0.299 40.645 40.800 0.240 0.000 0.953 269 D HN 0.428 nan 8.370 nan 0.000 0.478 270 L N 0.301 121.671 121.223 0.246 0.000 2.056 270 L HA -0.156 4.184 4.340 0.000 0.000 0.207 270 L C 2.271 179.384 176.870 0.406 0.000 1.078 270 L CA 0.724 55.758 54.840 0.323 0.000 0.749 270 L CB -0.072 42.209 42.059 0.371 0.000 0.901 270 L HN 0.039 nan 8.230 nan 0.000 0.433 271 L N -0.068 121.436 121.223 0.469 0.000 2.046 271 L HA -0.144 4.196 4.340 0.000 0.000 0.208 271 L C 2.590 179.632 176.870 0.287 0.000 1.077 271 L CA 2.040 57.157 54.840 0.460 0.000 0.747 271 L CB -0.781 41.493 42.059 0.359 0.000 0.896 271 L HN 0.216 nan 8.230 nan 0.000 0.432 272 A N -0.881 122.083 122.820 0.240 0.000 1.908 272 A HA -0.288 4.032 4.320 0.000 0.000 0.218 272 A C 2.271 179.973 177.584 0.197 0.000 1.181 272 A CA 2.021 54.172 52.037 0.190 0.000 0.627 272 A CB -1.197 17.905 19.000 0.170 0.000 0.818 272 A HN 0.574 nan 8.150 nan 0.000 0.445 273 F N 0.630 120.640 119.950 0.101 0.000 2.113 273 F HA -0.099 4.428 4.527 0.000 0.000 0.297 273 F C 1.950 177.788 175.800 0.063 0.000 1.103 273 F CA 1.477 59.520 58.000 0.071 0.000 1.248 273 F CB -0.306 38.730 39.000 0.059 0.000 0.999 273 F HN 0.177 nan 8.300 nan 0.000 0.475 274 I N 0.487 121.002 120.570 -0.092 0.000 2.208 274 I HA -0.293 3.877 4.170 0.000 0.000 0.245 274 I C 2.139 178.189 176.117 -0.111 0.000 1.097 274 I CA 1.414 62.597 61.300 -0.196 0.000 1.363 274 I CB -0.520 37.448 38.000 -0.054 0.000 1.051 274 I HN 0.077 nan 8.210 nan 0.000 0.413 275 R N 0.602 121.118 120.500 0.028 0.000 2.339 275 R HA 0.073 4.413 4.340 0.000 0.000 0.199 275 R C 0.660 176.950 176.300 -0.017 0.000 1.018 275 R CA 0.316 56.450 56.100 0.056 0.000 1.036 275 R CB -0.124 30.245 30.300 0.116 0.000 0.899 275 R HN 0.384 nan 8.270 nan 0.000 0.473 276 S N 0.000 115.633 115.700 -0.111 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.128 58.200 -0.119 0.000 1.107 276 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517