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 20gs_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.138 177.300 -0.270 0.000 1.155 2 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 2 P CB 0.000 31.453 31.700 -0.412 0.000 0.726 3 Y N 1.033 121.302 120.300 -0.052 0.000 2.387 3 Y HA 0.713 5.268 4.550 0.008 0.000 0.336 3 Y C 0.305 176.088 175.900 -0.194 0.000 1.067 3 Y CA -0.532 57.454 58.100 -0.191 0.000 1.114 3 Y CB 2.057 40.546 38.460 0.049 0.000 1.208 3 Y HN -0.261 nan 8.280 nan 0.000 0.458 4 T N 2.440 116.802 114.554 -0.320 0.000 3.032 4 T HA 0.458 4.812 4.350 0.007 0.000 0.312 4 T C -1.337 173.215 174.700 -0.247 0.000 1.078 4 T CA -0.728 61.282 62.100 -0.150 0.000 1.028 4 T CB 1.294 70.082 68.868 -0.134 0.000 1.091 4 T HN 0.519 nan 8.240 nan 0.000 0.457 5 V N 2.225 122.174 119.914 0.057 0.000 2.495 5 V HA 0.872 4.997 4.120 0.007 0.000 0.298 5 V C -1.009 175.149 176.094 0.106 0.000 1.031 5 V CA -0.584 61.785 62.300 0.114 0.000 0.871 5 V CB 1.526 33.459 31.823 0.185 0.000 0.988 5 V HN 0.686 nan 8.190 nan 0.000 0.432 6 V N 7.755 127.710 119.914 0.069 0.000 2.334 6 V HA 0.608 4.732 4.120 0.007 0.000 0.281 6 V C -0.625 175.509 176.094 0.066 0.000 1.016 6 V CA -0.321 62.004 62.300 0.041 0.000 0.832 6 V CB 0.638 32.461 31.823 0.000 0.000 0.999 6 V HN 0.969 nan 8.190 nan 0.000 0.439 7 Y N 4.099 124.301 120.300 -0.165 0.000 2.705 7 Y HA 0.676 5.229 4.550 0.006 0.000 0.332 7 Y C -0.525 175.180 175.900 -0.324 0.000 1.221 7 Y CA -1.892 56.039 58.100 -0.282 0.000 1.059 7 Y CB 1.629 40.050 38.460 -0.064 0.000 1.298 7 Y HN 0.484 nan 8.280 nan 0.000 0.459 8 F N 3.393 122.938 119.950 -0.675 0.000 2.435 8 F HA 0.316 4.847 4.527 0.008 0.000 0.316 8 F C -1.593 174.089 175.800 -0.197 0.000 1.220 8 F CA -1.597 56.125 58.000 -0.463 0.000 1.241 8 F CB -0.062 38.560 39.000 -0.631 0.000 1.234 8 F HN 0.226 nan 8.300 nan 0.000 0.569 9 P HA 0.125 nan 4.420 nan 0.000 0.226 9 P C -0.909 176.441 177.300 0.083 0.000 1.783 9 P CA 0.299 63.449 63.100 0.083 0.000 0.980 9 P CB -0.206 31.527 31.700 0.056 0.000 1.967 10 V N -1.307 118.692 119.914 0.142 0.000 3.181 10 V HA 0.494 4.619 4.120 0.007 0.000 0.308 10 V C 1.172 177.418 176.094 0.252 0.000 1.214 10 V CA -1.135 61.252 62.300 0.144 0.000 1.053 10 V CB 2.383 34.278 31.823 0.119 0.000 1.069 10 V HN -0.076 nan 8.190 nan 0.000 0.441 11 R N 0.961 121.549 120.500 0.146 0.000 2.052 11 R HA 0.348 4.692 4.340 0.007 0.000 0.224 11 R C 1.743 178.154 176.300 0.185 0.000 1.149 11 R CA 1.194 57.358 56.100 0.107 0.000 0.962 11 R CB -0.830 29.432 30.300 -0.063 0.000 0.856 11 R HN 1.375 nan 8.270 nan 0.000 0.433 12 G N 1.663 110.590 108.800 0.212 0.000 2.648 12 G HA2 -0.412 3.552 3.960 0.007 0.000 0.357 12 G HA3 -0.412 3.552 3.960 0.007 0.000 0.357 12 G C 0.432 175.397 174.900 0.109 0.000 1.342 12 G CA 0.992 46.242 45.100 0.250 0.000 0.978 12 G HN 0.411 nan 8.290 nan 0.000 0.532 13 R N -0.732 119.801 120.500 0.056 0.000 2.346 13 R HA 0.182 4.526 4.340 0.007 0.000 0.199 13 R C 1.768 177.894 176.300 -0.290 0.000 1.015 13 R CA 0.691 56.737 56.100 -0.090 0.000 1.058 13 R CB -0.424 29.854 30.300 -0.037 0.000 0.921 13 R HN 0.360 nan 8.270 nan 0.000 0.475 14 C N -0.771 118.295 119.300 -0.390 0.000 3.019 14 C HA 0.283 4.748 4.460 0.007 0.000 0.295 14 C C 2.585 177.494 174.990 -0.135 0.000 1.256 14 C CA -0.007 58.790 59.018 -0.367 0.000 1.706 14 C CB 0.055 27.486 27.740 -0.516 0.000 2.153 14 C HN 0.580 nan 8.230 nan 0.000 0.618 15 A N 1.393 124.200 122.820 -0.022 0.000 1.873 15 A HA -0.120 4.204 4.320 0.007 0.000 0.218 15 A C 2.348 179.991 177.584 0.097 0.000 1.193 15 A CA 2.470 54.579 52.037 0.121 0.000 0.629 15 A CB -1.032 18.054 19.000 0.142 0.000 0.826 15 A HN 0.580 nan 8.150 nan 0.000 0.447 16 A N 0.190 123.020 122.820 0.017 0.000 1.865 16 A HA -0.054 4.270 4.320 0.007 0.000 0.217 16 A C 2.163 179.652 177.584 -0.158 0.000 1.191 16 A CA 1.936 53.968 52.037 -0.009 0.000 0.623 16 A CB -0.978 18.025 19.000 0.004 0.000 0.826 16 A HN 1.117 nan 8.150 nan 0.000 0.444 17 L N -2.159 118.917 121.223 -0.246 0.000 2.191 17 L HA -0.001 4.343 4.340 0.007 0.000 0.212 17 L C 2.205 178.733 176.870 -0.570 0.000 1.103 17 L CA 1.993 56.583 54.840 -0.416 0.000 0.769 17 L CB -0.583 41.208 42.059 -0.448 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.438 18 R N -0.308 119.910 120.500 -0.470 0.000 2.090 18 R HA 0.082 4.426 4.340 0.007 0.000 0.228 18 R C 2.290 178.119 176.300 -0.786 0.000 1.110 18 R CA 1.666 57.370 56.100 -0.660 0.000 0.973 18 R CB -0.368 29.858 30.300 -0.123 0.000 0.869 18 R HN 0.389 nan 8.270 nan 0.000 0.440 19 M N 0.262 119.601 119.600 -0.435 0.000 2.175 19 M HA -0.151 4.333 4.480 0.007 0.000 0.264 19 M C 2.236 178.116 176.300 -0.700 0.000 1.063 19 M CA 1.362 56.442 55.300 -0.367 0.000 1.119 19 M CB -0.155 32.456 32.600 0.018 0.000 1.377 19 M HN 0.222 nan 8.290 nan 0.000 0.415 20 L N 0.404 121.049 121.223 -0.964 0.000 2.017 20 L HA -0.225 4.119 4.340 0.007 0.000 0.208 20 L C 2.159 178.550 176.870 -0.800 0.000 1.073 20 L CA 1.450 55.486 54.840 -1.339 0.000 0.745 20 L CB -0.141 41.354 42.059 -0.939 0.000 0.894 20 L HN 0.261 nan 8.230 nan 0.000 0.432 21 L N -0.671 120.119 121.223 -0.723 0.000 2.056 21 L HA -0.143 4.201 4.340 0.007 0.000 0.207 21 L C 2.769 179.460 176.870 -0.298 0.000 1.078 21 L CA 0.938 55.458 54.840 -0.532 0.000 0.749 21 L CB -0.812 40.781 42.059 -0.777 0.000 0.901 21 L HN 0.340 nan 8.230 nan 0.000 0.433 22 A N 0.342 122.916 122.820 -0.410 0.000 1.834 22 A HA -0.327 3.997 4.320 0.007 0.000 0.216 22 A C 1.993 179.513 177.584 -0.106 0.000 1.203 22 A CA 2.316 54.235 52.037 -0.196 0.000 0.621 22 A CB -0.968 17.698 19.000 -0.557 0.000 0.841 22 A HN 0.396 nan 8.150 nan 0.000 0.446 23 D N -1.348 118.962 120.400 -0.149 0.000 2.190 23 D HA -0.154 4.490 4.640 0.007 0.000 0.200 23 D C 1.927 178.228 176.300 0.000 0.000 0.992 23 D CA 1.354 55.349 54.000 -0.008 0.000 0.854 23 D CB -0.015 40.867 40.800 0.136 0.000 0.936 23 D HN 0.321 nan 8.370 nan 0.000 0.462 24 Q N -0.751 119.003 119.800 -0.077 0.000 2.451 24 Q HA 0.166 4.510 4.340 0.007 0.000 0.206 24 Q C 1.164 177.169 176.000 0.008 0.000 0.947 24 Q CA 0.847 56.631 55.803 -0.031 0.000 0.937 24 Q CB 0.290 28.978 28.738 -0.084 0.000 1.025 24 Q HN 0.373 nan 8.270 nan 0.000 0.511 25 G N 1.574 110.385 108.800 0.019 0.000 2.289 25 G HA2 -0.198 3.766 3.960 0.007 0.000 0.280 25 G HA3 -0.198 3.766 3.960 0.007 0.000 0.280 25 G C -0.244 174.712 174.900 0.095 0.000 1.089 25 G CA -0.028 45.107 45.100 0.059 0.000 0.939 25 G HN 0.127 nan 8.290 nan 0.000 0.499 26 Q N -0.278 119.604 119.800 0.137 0.000 2.301 26 Q HA 0.660 5.004 4.340 0.007 0.000 0.267 26 Q C -0.003 176.218 176.000 0.368 0.000 1.035 26 Q CA -0.505 55.440 55.803 0.237 0.000 0.856 26 Q CB 1.964 30.862 28.738 0.268 0.000 1.337 26 Q HN 0.248 nan 8.270 nan 0.000 0.450 27 S N 1.716 117.617 115.700 0.334 0.000 2.525 27 S HA 0.682 5.156 4.470 0.007 0.000 0.278 27 S C -0.809 174.074 174.600 0.473 0.000 1.234 27 S CA -0.651 57.715 58.200 0.276 0.000 1.058 27 S CB 0.444 63.707 63.200 0.105 0.000 0.983 27 S HN 0.544 nan 8.310 nan 0.000 0.495 28 W N 2.334 123.693 121.300 0.098 0.000 3.137 28 W HA 0.735 5.399 4.660 0.007 0.000 0.324 28 W C -1.472 175.071 176.519 0.041 0.000 1.253 28 W CA -1.091 56.317 57.345 0.105 0.000 1.183 28 W CB 0.627 30.163 29.460 0.128 0.000 1.424 28 W HN 0.516 nan 8.180 nan 0.000 0.566 29 K N 1.652 122.124 120.400 0.120 0.000 2.207 29 K HA 0.448 4.772 4.320 0.007 0.000 0.255 29 K C -0.700 175.960 176.600 0.101 0.000 0.941 29 K CA -0.259 56.011 56.287 -0.029 0.000 0.825 29 K CB 1.704 34.196 32.500 -0.013 0.000 1.119 29 K HN 0.461 nan 8.250 nan 0.000 0.430 30 E N 2.771 122.991 120.200 0.034 0.000 2.179 30 E HA 0.186 4.540 4.350 0.007 0.000 0.275 30 E C -0.933 175.712 176.600 0.074 0.000 0.945 30 E CA -0.515 55.966 56.400 0.135 0.000 0.792 30 E CB 1.805 31.591 29.700 0.144 0.000 1.125 30 E HN 0.584 nan 8.360 nan 0.000 0.397 31 E N 1.955 122.202 120.200 0.078 0.000 2.207 31 E HA 0.249 4.603 4.350 0.007 0.000 0.250 31 E C -0.710 175.911 176.600 0.035 0.000 0.890 31 E CA -0.482 55.942 56.400 0.039 0.000 0.749 31 E CB 1.853 31.566 29.700 0.020 0.000 1.193 31 E HN 0.158 nan 8.360 nan 0.000 0.423 32 V N 3.394 123.327 119.914 0.031 0.000 2.637 32 V HA 0.084 4.209 4.120 0.007 0.000 0.296 32 V C 0.279 176.362 176.094 -0.019 0.000 1.046 32 V CA -0.260 62.050 62.300 0.017 0.000 1.066 32 V CB 1.262 33.104 31.823 0.033 0.000 0.968 32 V HN 0.362 nan 8.190 nan 0.000 0.483 33 V N 4.375 124.234 119.914 -0.091 0.000 2.417 33 V HA 0.391 4.515 4.120 0.007 0.000 0.291 33 V C 0.312 176.403 176.094 -0.005 0.000 1.024 33 V CA -0.359 61.883 62.300 -0.097 0.000 0.861 33 V CB 2.105 33.741 31.823 -0.312 0.000 0.985 33 V HN 1.011 nan 8.190 nan 0.000 0.436 34 T N 3.365 117.962 114.554 0.073 0.000 2.907 34 T HA 0.175 4.529 4.350 0.007 0.000 0.284 34 T C 1.144 175.949 174.700 0.175 0.000 1.004 34 T CA -0.247 61.918 62.100 0.108 0.000 1.063 34 T CB 1.886 70.800 68.868 0.077 0.000 0.992 34 T HN 0.453 nan 8.240 nan 0.000 0.483 35 V N 1.535 121.542 119.914 0.155 0.000 2.764 35 V HA -0.196 3.928 4.120 0.007 0.000 0.261 35 V C 1.781 177.983 176.094 0.179 0.000 1.108 35 V CA 2.066 64.465 62.300 0.165 0.000 1.129 35 V CB -0.513 31.356 31.823 0.077 0.000 0.701 35 V HN 0.812 nan 8.190 nan 0.000 0.495 36 E N -0.682 119.604 120.200 0.143 0.000 2.127 36 E HA -0.010 4.344 4.350 0.007 0.000 0.191 36 E C 2.256 178.934 176.600 0.130 0.000 0.964 36 E CA 1.336 57.805 56.400 0.114 0.000 0.832 36 E CB -0.329 29.415 29.700 0.073 0.000 0.790 36 E HN 0.645 nan 8.360 nan 0.000 0.465 37 T N 0.704 115.347 114.554 0.148 0.000 2.674 37 T HA -0.196 4.158 4.350 0.007 0.000 0.265 37 T C 1.365 176.189 174.700 0.206 0.000 1.039 37 T CA 1.163 63.349 62.100 0.143 0.000 1.150 37 T CB -0.568 68.382 68.868 0.137 0.000 0.864 37 T HN 0.351 nan 8.240 nan 0.000 0.427 38 W N 2.181 123.517 121.300 0.059 0.000 2.274 38 W HA -0.278 4.386 4.660 0.007 0.000 0.333 38 W C 2.119 178.677 176.519 0.065 0.000 1.290 38 W CA 1.646 59.044 57.345 0.088 0.000 1.208 38 W CB -0.362 29.220 29.460 0.203 0.000 1.155 38 W HN 0.358 nan 8.180 nan 0.000 0.462 39 Q N 0.100 120.030 119.800 0.217 0.000 2.585 39 Q HA -0.227 4.117 4.340 0.007 0.000 0.219 39 Q C 1.778 177.765 176.000 -0.021 0.000 0.984 39 Q CA 0.935 56.763 55.803 0.042 0.000 0.915 39 Q CB -0.369 28.430 28.738 0.101 0.000 0.967 39 Q HN 0.486 nan 8.270 nan 0.000 0.530 40 E N -0.053 120.137 120.200 -0.016 0.000 2.152 40 E HA -0.130 4.225 4.350 0.007 0.000 0.192 40 E C 1.311 177.859 176.600 -0.086 0.000 0.983 40 E CA 1.127 57.509 56.400 -0.030 0.000 0.818 40 E CB 0.161 29.858 29.700 -0.006 0.000 0.758 40 E HN 0.506 nan 8.360 nan 0.000 0.467 41 G N -0.148 108.550 108.800 -0.170 0.000 2.284 41 G HA2 -0.312 3.652 3.960 0.007 0.000 0.216 41 G HA3 -0.312 3.652 3.960 0.007 0.000 0.216 41 G C 1.335 176.106 174.900 -0.215 0.000 1.009 41 G CA 0.655 45.620 45.100 -0.224 0.000 0.625 41 G HN 0.334 nan 8.290 nan 0.000 0.501 42 S N 0.611 116.229 115.700 -0.137 0.000 2.353 42 S HA -0.015 4.459 4.470 0.007 0.000 0.222 42 S C 2.253 176.791 174.600 -0.103 0.000 1.035 42 S CA 1.505 59.649 58.200 -0.094 0.000 1.025 42 S CB -0.337 62.837 63.200 -0.044 0.000 0.902 42 S HN 0.451 nan 8.310 nan 0.000 0.440 43 L N 1.419 122.578 121.223 -0.106 0.000 1.950 43 L HA -0.142 4.202 4.340 0.007 0.000 0.210 43 L C 2.647 179.384 176.870 -0.221 0.000 1.079 43 L CA 1.680 56.495 54.840 -0.040 0.000 0.754 43 L CB -0.459 41.708 42.059 0.180 0.000 0.889 43 L HN 0.262 nan 8.230 nan 0.000 0.433 44 K N -0.212 119.693 120.400 -0.825 0.000 2.071 44 K HA -0.344 3.980 4.320 0.007 0.000 0.217 44 K C 1.902 178.306 176.600 -0.327 0.000 1.054 44 K CA 2.168 57.897 56.287 -0.929 0.000 0.937 44 K CB -0.353 31.410 32.500 -1.229 0.000 0.719 44 K HN 0.416 nan 8.250 nan 0.000 0.454 45 A N 0.478 123.131 122.820 -0.278 0.000 1.986 45 A HA -0.210 4.115 4.320 0.007 0.000 0.220 45 A C 2.071 179.590 177.584 -0.107 0.000 1.171 45 A CA 2.512 54.453 52.037 -0.161 0.000 0.640 45 A CB -0.679 18.240 19.000 -0.135 0.000 0.811 45 A HN 0.643 nan 8.150 nan 0.000 0.451 46 S N -1.957 113.700 115.700 -0.070 0.000 2.501 46 S HA 0.035 4.509 4.470 0.007 0.000 0.220 46 S C 0.648 175.249 174.600 0.002 0.000 0.997 46 S CA 0.254 58.444 58.200 -0.015 0.000 0.919 46 S CB -0.945 62.276 63.200 0.034 0.000 0.778 46 S HN 0.451 nan 8.310 nan 0.000 0.523 47 C N 3.305 122.612 119.300 0.011 0.000 2.555 47 C HA 0.356 4.820 4.460 0.007 0.000 0.385 47 C C 1.887 176.611 174.990 -0.444 0.000 1.296 47 C CA -0.873 58.110 59.018 -0.058 0.000 1.757 47 C CB -0.860 27.044 27.740 0.272 0.000 2.445 47 C HN 0.571 nan 8.230 nan 0.000 0.571 48 L N 4.012 124.636 121.223 -0.998 0.000 2.095 48 L HA -0.243 4.101 4.340 0.007 0.000 0.229 48 L C 1.458 177.836 176.870 -0.820 0.000 1.097 48 L CA 2.414 56.685 54.840 -0.948 0.000 0.813 48 L CB -0.500 40.791 42.059 -1.280 0.000 0.907 48 L HN 0.789 nan 8.230 nan 0.000 0.445 49 Y N -0.759 119.375 120.300 -0.276 0.000 2.555 49 Y HA 0.467 5.021 4.550 0.008 0.000 0.259 49 Y C 1.578 177.481 175.900 0.004 0.000 1.179 49 Y CA -0.083 57.966 58.100 -0.086 0.000 1.230 49 Y CB -0.189 38.254 38.460 -0.029 0.000 1.146 49 Y HN 0.241 nan 8.280 nan 0.000 0.526 50 G N 0.918 109.756 108.800 0.064 0.000 2.273 50 G HA2 -0.272 3.692 3.960 0.007 0.000 0.280 50 G HA3 -0.272 3.692 3.960 0.007 0.000 0.280 50 G C -0.140 175.028 174.900 0.446 0.000 1.047 50 G CA 0.246 45.437 45.100 0.153 0.000 0.869 50 G HN 0.432 nan 8.290 nan 0.000 0.502 51 Q N -1.721 118.371 119.800 0.485 0.000 2.462 51 Q HA 0.746 5.090 4.340 0.007 0.000 0.285 51 Q C -0.269 176.000 176.000 0.448 0.000 1.035 51 Q CA -0.920 55.193 55.803 0.516 0.000 0.799 51 Q CB 2.001 30.953 28.738 0.356 0.000 1.452 51 Q HN 0.244 nan 8.270 nan 0.000 0.404 52 L N 1.941 123.310 121.223 0.243 0.000 2.332 52 L HA 0.660 5.004 4.340 0.007 0.000 0.269 52 L C -2.113 174.983 176.870 0.377 0.000 1.016 52 L CA -2.025 52.928 54.840 0.189 0.000 0.809 52 L CB 1.330 43.206 42.059 -0.305 0.000 1.280 52 L HN 0.476 nan 8.230 nan 0.000 0.447 53 P HA 0.114 nan 4.420 nan 0.000 0.272 53 P C -1.536 175.843 177.300 0.132 0.000 1.230 53 P CA -0.370 62.858 63.100 0.213 0.000 0.788 53 P CB 1.065 32.737 31.700 -0.047 0.000 0.949 54 K N 1.767 122.192 120.400 0.042 0.000 2.316 54 K HA 0.528 4.852 4.320 0.007 0.000 0.251 54 K C -1.944 174.631 176.600 -0.041 0.000 0.934 54 K CA -0.720 55.465 56.287 -0.170 0.000 0.802 54 K CB 1.324 33.725 32.500 -0.166 0.000 1.171 54 K HN 0.391 nan 8.250 nan 0.000 0.426 55 F N 2.080 121.867 119.950 -0.272 0.000 2.576 55 F HA 0.374 4.905 4.527 0.007 0.000 0.313 55 F C -1.361 174.354 175.800 -0.143 0.000 1.078 55 F CA -0.426 57.476 58.000 -0.163 0.000 0.921 55 F CB 2.271 41.173 39.000 -0.163 0.000 1.232 55 F HN 0.509 nan 8.300 nan 0.000 0.459 56 Q N 3.485 122.899 119.800 -0.643 0.000 2.337 56 Q HA 0.296 4.640 4.340 0.007 0.000 0.270 56 Q C -1.948 173.819 176.000 -0.389 0.000 1.043 56 Q CA -0.927 54.664 55.803 -0.355 0.000 0.794 56 Q CB 2.435 31.032 28.738 -0.234 0.000 1.281 56 Q HN 0.476 nan 8.270 nan 0.000 0.446 57 D N 1.743 122.105 120.400 -0.063 0.000 2.408 57 D HA 0.422 5.067 4.640 0.007 0.000 0.261 57 D C 0.483 176.796 176.300 0.020 0.000 1.190 57 D CA 0.782 54.842 54.000 0.099 0.000 0.910 57 D CB 0.657 41.687 40.800 0.384 0.000 1.097 57 D HN 0.740 nan 8.370 nan 0.000 0.522 58 G N 4.200 112.972 108.800 -0.047 0.000 2.550 58 G HA2 -0.326 3.638 3.960 0.007 0.000 0.277 58 G HA3 -0.326 3.638 3.960 0.007 0.000 0.277 58 G C 0.634 175.513 174.900 -0.034 0.000 1.190 58 G CA 0.429 45.505 45.100 -0.041 0.000 0.971 58 G HN 0.568 nan 8.290 nan 0.000 0.559 59 D N 0.428 120.817 120.400 -0.018 0.000 2.336 59 D HA 0.191 4.835 4.640 0.007 0.000 0.229 59 D C 1.137 177.431 176.300 -0.011 0.000 1.061 59 D CA 0.028 54.018 54.000 -0.016 0.000 0.875 59 D CB 0.057 40.852 40.800 -0.008 0.000 0.904 59 D HN 0.502 nan 8.370 nan 0.000 0.525 60 L N 1.112 122.330 121.223 -0.008 0.000 2.281 60 L HA 0.296 4.640 4.340 0.007 0.000 0.285 60 L C -0.775 176.078 176.870 -0.028 0.000 1.074 60 L CA 0.029 54.862 54.840 -0.012 0.000 0.817 60 L CB 0.999 43.052 42.059 -0.010 0.000 1.168 60 L HN -0.073 nan 8.230 nan 0.000 0.434 61 T N 5.720 120.255 114.554 -0.031 0.000 2.779 61 T HA 0.556 4.910 4.350 0.007 0.000 0.280 61 T C -0.500 174.152 174.700 -0.079 0.000 0.987 61 T CA -0.515 61.541 62.100 -0.073 0.000 0.966 61 T CB 1.611 70.442 68.868 -0.061 0.000 0.933 61 T HN 0.205 nan 8.240 nan 0.000 0.442 62 L N 3.147 124.292 121.223 -0.129 0.000 2.354 62 L HA 0.655 4.999 4.340 0.007 0.000 0.269 62 L C -0.889 175.832 176.870 -0.249 0.000 1.005 62 L CA -1.162 53.627 54.840 -0.085 0.000 0.819 62 L CB 1.338 43.362 42.059 -0.057 0.000 1.311 62 L HN 0.641 nan 8.230 nan 0.000 0.423 63 Y N 0.427 120.788 120.300 0.102 0.000 2.633 63 Y HA 0.648 5.202 4.550 0.006 0.000 0.339 63 Y C -0.451 175.515 175.900 0.110 0.000 1.045 63 Y CA -0.828 57.358 58.100 0.142 0.000 1.098 63 Y CB 1.346 39.942 38.460 0.226 0.000 1.296 63 Y HN 0.495 nan 8.280 nan 0.000 0.494 64 Q N -0.388 119.569 119.800 0.262 0.000 3.062 64 Q HA -0.132 4.212 4.340 0.007 0.000 0.085 64 Q C 0.728 176.732 176.000 0.007 0.000 1.615 64 Q CA 0.594 56.467 55.803 0.117 0.000 0.328 64 Q CB -0.922 27.867 28.738 0.085 0.000 0.592 64 Q HN 0.996 nan 8.270 nan 0.000 0.321 65 S N 1.511 117.196 115.700 -0.026 0.000 2.374 65 S HA -0.205 4.269 4.470 0.007 0.000 0.227 65 S C 1.190 175.709 174.600 -0.134 0.000 1.037 65 S CA 1.601 59.739 58.200 -0.103 0.000 1.024 65 S CB -0.061 63.087 63.200 -0.086 0.000 0.861 65 S HN 0.658 nan 8.310 nan 0.000 0.456 66 N N 1.366 120.014 118.700 -0.087 0.000 2.331 66 N HA -0.008 4.736 4.740 0.007 0.000 0.180 66 N C 1.644 177.049 175.510 -0.175 0.000 1.019 66 N CA 1.497 54.480 53.050 -0.112 0.000 0.881 66 N CB -0.921 37.544 38.487 -0.037 0.000 0.972 66 N HN 0.497 nan 8.380 nan 0.000 0.435 67 T N 1.563 116.047 114.554 -0.118 0.000 2.821 67 T HA 0.073 4.427 4.350 0.007 0.000 0.267 67 T C 2.134 176.724 174.700 -0.183 0.000 1.046 67 T CA 0.534 62.570 62.100 -0.107 0.000 1.139 67 T CB -0.023 68.831 68.868 -0.023 0.000 0.871 67 T HN 0.138 nan 8.240 nan 0.000 0.454 68 I N 0.566 120.985 120.570 -0.252 0.000 2.202 68 I HA -0.089 4.085 4.170 0.007 0.000 0.242 68 I C 2.265 178.104 176.117 -0.463 0.000 1.091 68 I CA 1.030 62.072 61.300 -0.430 0.000 1.368 68 I CB -0.335 37.312 38.000 -0.590 0.000 1.058 68 I HN 0.158 nan 8.210 nan 0.000 0.410 69 L N 0.123 121.085 121.223 -0.434 0.000 2.012 69 L HA -0.236 4.108 4.340 0.007 0.000 0.210 69 L C 2.798 179.189 176.870 -0.798 0.000 1.073 69 L CA 1.557 56.099 54.840 -0.498 0.000 0.748 69 L CB -0.432 41.423 42.059 -0.340 0.000 0.891 69 L HN 0.150 nan 8.230 nan 0.000 0.431 70 R N -1.534 118.437 120.500 -0.881 0.000 2.096 70 R HA -0.210 4.134 4.340 0.007 0.000 0.235 70 R C 2.301 178.339 176.300 -0.437 0.000 1.127 70 R CA 1.411 56.915 56.100 -0.994 0.000 0.968 70 R CB -0.412 29.567 30.300 -0.535 0.000 0.861 70 R HN 0.371 nan 8.270 nan 0.000 0.440 71 H N 0.503 119.361 119.070 -0.354 0.000 2.290 71 H HA -0.113 4.447 4.556 0.006 0.000 0.298 71 H C 1.685 176.894 175.328 -0.199 0.000 1.087 71 H CA 1.562 57.486 56.048 -0.207 0.000 1.291 71 H CB -0.072 29.567 29.762 -0.204 0.000 1.369 71 H HN -0.017 nan 8.280 nan 0.000 0.492 72 L N 0.156 121.148 121.223 -0.385 0.000 2.046 72 L HA -0.046 4.298 4.340 0.007 0.000 0.208 72 L C 2.797 179.513 176.870 -0.257 0.000 1.077 72 L CA 1.931 56.545 54.840 -0.378 0.000 0.747 72 L CB -1.539 40.258 42.059 -0.436 0.000 0.896 72 L HN 0.568 nan 8.230 nan 0.000 0.432 73 G N -1.288 107.360 108.800 -0.254 0.000 2.446 73 G HA2 -0.321 3.643 3.960 0.007 0.000 0.217 73 G HA3 -0.321 3.643 3.960 0.007 0.000 0.217 73 G C 1.934 176.875 174.900 0.069 0.000 1.168 73 G CA 0.870 45.934 45.100 -0.061 0.000 0.771 73 G HN 0.283 nan 8.290 nan 0.000 0.551 74 R N 0.035 120.576 120.500 0.068 0.000 2.073 74 R HA -0.080 4.264 4.340 0.007 0.000 0.234 74 R C 3.012 179.305 176.300 -0.012 0.000 1.134 74 R CA 2.076 58.254 56.100 0.129 0.000 0.952 74 R CB -0.393 29.961 30.300 0.090 0.000 0.850 74 R HN 0.510 nan 8.270 nan 0.000 0.433 75 T N -1.903 112.562 114.554 -0.148 0.000 2.985 75 T HA -0.008 4.346 4.350 0.007 0.000 0.266 75 T C 1.495 176.168 174.700 -0.045 0.000 1.076 75 T CA 0.467 62.495 62.100 -0.121 0.000 1.135 75 T CB 0.099 68.840 68.868 -0.212 0.000 0.890 75 T HN 0.045 nan 8.240 nan 0.000 0.480 76 L N 1.202 122.397 121.223 -0.047 0.000 2.567 76 L HA 0.476 4.820 4.340 0.007 0.000 0.225 76 L C 1.788 178.664 176.870 0.011 0.000 1.119 76 L CA 0.709 55.542 54.840 -0.012 0.000 0.871 76 L CB -0.754 41.283 42.059 -0.037 0.000 1.036 76 L HN 0.680 nan 8.230 nan 0.000 0.459 77 G N 0.472 109.291 108.800 0.031 0.000 2.204 77 G HA2 -0.233 3.731 3.960 0.007 0.000 0.244 77 G HA3 -0.233 3.731 3.960 0.007 0.000 0.244 77 G C 0.222 175.159 174.900 0.062 0.000 1.062 77 G CA 0.233 45.364 45.100 0.052 0.000 0.798 77 G HN 0.299 nan 8.290 nan 0.000 0.496 78 L N -0.868 120.413 121.223 0.097 0.000 2.999 78 L HA 0.460 4.805 4.340 0.007 0.000 0.263 78 L C 0.111 177.091 176.870 0.183 0.000 1.320 78 L CA -0.749 54.143 54.840 0.087 0.000 0.913 78 L CB 0.357 42.468 42.059 0.087 0.000 1.296 78 L HN 0.146 nan 8.230 nan 0.000 0.546 79 Y N 1.243 121.594 120.300 0.084 0.000 2.685 79 Y HA 0.531 5.086 4.550 0.007 0.000 0.257 79 Y C 0.798 176.723 175.900 0.042 0.000 1.053 79 Y CA -0.608 57.568 58.100 0.128 0.000 1.106 79 Y CB 0.834 39.395 38.460 0.169 0.000 1.193 79 Y HN 0.409 nan 8.280 nan 0.000 0.602 80 G N 1.529 110.436 108.800 0.179 0.000 2.758 80 G HA2 -0.276 3.688 3.960 0.007 0.000 0.686 80 G HA3 -0.276 3.688 3.960 0.007 0.000 0.686 80 G C 0.527 175.466 174.900 0.065 0.000 1.389 80 G CA -0.160 44.998 45.100 0.098 0.000 0.845 80 G HN 0.486 nan 8.290 nan 0.000 0.572 81 K N -0.404 120.019 120.400 0.038 0.000 2.393 81 K HA 0.382 4.706 4.320 0.007 0.000 0.193 81 K C 0.447 177.055 176.600 0.014 0.000 1.026 81 K CA 1.188 57.491 56.287 0.026 0.000 1.064 81 K CB 0.269 32.783 32.500 0.024 0.000 0.833 81 K HN 0.907 nan 8.250 nan 0.000 0.521 82 D N -1.372 119.033 120.400 0.009 0.000 2.692 82 D HA -0.012 4.632 4.640 0.007 0.000 0.290 82 D C 0.299 176.588 176.300 -0.018 0.000 1.281 82 D CA -0.830 53.166 54.000 -0.006 0.000 0.804 82 D CB 0.589 41.388 40.800 -0.002 0.000 1.331 82 D HN -0.103 nan 8.370 nan 0.000 0.432 83 Q N -0.659 119.123 119.800 -0.031 0.000 2.152 83 Q HA -0.257 4.087 4.340 0.007 0.000 0.206 83 Q C 1.639 177.628 176.000 -0.019 0.000 0.985 83 Q CA 1.645 57.423 55.803 -0.042 0.000 0.863 83 Q CB -0.056 28.659 28.738 -0.037 0.000 0.904 83 Q HN 0.578 nan 8.270 nan 0.000 0.422 84 Q N 1.033 120.830 119.800 -0.005 0.000 2.020 84 Q HA -0.212 4.132 4.340 0.007 0.000 0.202 84 Q C 1.719 177.729 176.000 0.016 0.000 0.982 84 Q CA 1.449 57.255 55.803 0.005 0.000 0.838 84 Q CB 0.092 28.832 28.738 0.004 0.000 0.899 84 Q HN 0.469 nan 8.270 nan 0.000 0.423 85 E N -0.157 120.056 120.200 0.021 0.000 2.150 85 E HA -0.146 4.208 4.350 0.007 0.000 0.193 85 E C 1.888 178.531 176.600 0.071 0.000 0.985 85 E CA 0.697 57.119 56.400 0.037 0.000 0.814 85 E CB -0.065 29.658 29.700 0.038 0.000 0.752 85 E HN 0.424 nan 8.360 nan 0.000 0.466 86 A N 1.678 124.540 122.820 0.070 0.000 1.902 86 A HA -0.122 4.202 4.320 0.007 0.000 0.217 86 A C 2.411 180.097 177.584 0.170 0.000 1.181 86 A CA 1.683 53.797 52.037 0.130 0.000 0.623 86 A CB -0.549 18.372 19.000 -0.131 0.000 0.818 86 A HN 0.287 nan 8.150 nan 0.000 0.443 87 A N -0.445 122.422 122.820 0.078 0.000 1.969 87 A HA 0.046 4.371 4.320 0.007 0.000 0.218 87 A C 2.104 179.732 177.584 0.074 0.000 1.169 87 A CA 1.403 53.486 52.037 0.077 0.000 0.635 87 A CB -0.491 18.532 19.000 0.037 0.000 0.810 87 A HN 0.486 nan 8.150 nan 0.000 0.445 88 L N -0.928 120.327 121.223 0.053 0.000 2.131 88 L HA -0.065 4.279 4.340 0.007 0.000 0.206 88 L C 2.400 179.278 176.870 0.013 0.000 1.087 88 L CA 0.503 55.359 54.840 0.026 0.000 0.767 88 L CB -0.593 41.473 42.059 0.011 0.000 0.917 88 L HN 0.184 nan 8.230 nan 0.000 0.441 89 V N -0.053 119.871 119.914 0.017 0.000 2.287 89 V HA -0.302 3.822 4.120 0.007 0.000 0.248 89 V C 2.226 178.271 176.094 -0.082 0.000 1.053 89 V CA 1.930 64.165 62.300 -0.109 0.000 1.027 89 V CB -0.464 31.280 31.823 -0.131 0.000 0.646 89 V HN 0.415 nan 8.190 nan 0.000 0.447 90 D N -0.563 119.911 120.400 0.122 0.000 2.087 90 D HA -0.229 4.415 4.640 0.007 0.000 0.192 90 D C 2.137 178.503 176.300 0.109 0.000 0.993 90 D CA 1.771 55.890 54.000 0.197 0.000 0.828 90 D CB -0.284 40.663 40.800 0.245 0.000 0.968 90 D HN 0.333 nan 8.370 nan 0.000 0.448 91 M N 0.285 119.929 119.600 0.073 0.000 2.108 91 M HA -0.207 4.277 4.480 0.007 0.000 0.257 91 M C 2.050 178.380 176.300 0.049 0.000 1.071 91 M CA 1.229 56.557 55.300 0.046 0.000 1.093 91 M CB 0.078 32.688 32.600 0.018 0.000 1.345 91 M HN -0.099 nan 8.290 nan 0.000 0.403 92 V N 0.192 120.131 119.914 0.041 0.000 2.358 92 V HA -0.261 3.863 4.120 0.007 0.000 0.246 92 V C 1.889 178.060 176.094 0.128 0.000 1.047 92 V CA 2.148 64.506 62.300 0.097 0.000 1.035 92 V CB -1.069 30.780 31.823 0.043 0.000 0.658 92 V HN 0.545 nan 8.190 nan 0.000 0.452 93 N N 0.424 119.162 118.700 0.063 0.000 2.120 93 N HA -0.173 4.571 4.740 0.007 0.000 0.188 93 N C 1.431 177.017 175.510 0.127 0.000 1.024 93 N CA 1.511 54.623 53.050 0.103 0.000 0.852 93 N CB -0.186 38.426 38.487 0.208 0.000 1.003 93 N HN 0.452 nan 8.380 nan 0.000 0.424 94 D N -0.906 119.566 120.400 0.120 0.000 2.117 94 D HA -0.071 4.573 4.640 0.007 0.000 0.197 94 D C 1.877 178.249 176.300 0.120 0.000 0.987 94 D CA 1.354 55.416 54.000 0.104 0.000 0.829 94 D CB -0.859 39.990 40.800 0.081 0.000 0.961 94 D HN 0.421 nan 8.370 nan 0.000 0.460 95 G N 0.540 109.431 108.800 0.152 0.000 2.421 95 G HA2 -0.205 3.759 3.960 0.007 0.000 0.216 95 G HA3 -0.205 3.759 3.960 0.007 0.000 0.216 95 G C 1.852 176.954 174.900 0.336 0.000 1.171 95 G CA 0.805 46.038 45.100 0.221 0.000 0.775 95 G HN 0.232 nan 8.290 nan 0.000 0.543 96 V N 1.085 121.166 119.914 0.278 0.000 2.255 96 V HA -0.205 3.919 4.120 0.007 0.000 0.247 96 V C 2.701 178.852 176.094 0.094 0.000 1.051 96 V CA 2.434 64.775 62.300 0.068 0.000 1.018 96 V CB -0.431 31.375 31.823 -0.029 0.000 0.641 96 V HN 0.509 nan 8.190 nan 0.000 0.445 97 E N 0.321 120.584 120.200 0.106 0.000 2.153 97 E HA -0.232 4.122 4.350 0.007 0.000 0.194 97 E C 1.845 178.516 176.600 0.119 0.000 0.988 97 E CA 1.582 58.043 56.400 0.101 0.000 0.811 97 E CB -0.385 29.367 29.700 0.088 0.000 0.746 97 E HN 0.606 nan 8.360 nan 0.000 0.466 98 D N -0.414 120.063 120.400 0.127 0.000 2.117 98 D HA -0.136 4.508 4.640 0.007 0.000 0.198 98 D C 1.830 178.221 176.300 0.152 0.000 0.982 98 D CA 0.923 54.997 54.000 0.123 0.000 0.828 98 D CB -0.064 40.799 40.800 0.105 0.000 0.967 98 D HN 0.235 nan 8.370 nan 0.000 0.464 99 L N 1.198 122.525 121.223 0.174 0.000 2.131 99 L HA -0.023 4.321 4.340 0.007 0.000 0.206 99 L C 2.304 179.351 176.870 0.295 0.000 1.087 99 L CA 1.292 56.258 54.840 0.210 0.000 0.767 99 L CB -0.442 41.716 42.059 0.165 0.000 0.917 99 L HN -0.166 nan 8.230 nan 0.000 0.441 100 R N -1.193 119.444 120.500 0.228 0.000 2.081 100 R HA -0.226 4.118 4.340 0.007 0.000 0.235 100 R C 2.574 179.048 176.300 0.290 0.000 1.131 100 R CA 1.831 58.080 56.100 0.248 0.000 0.960 100 R CB -0.940 29.452 30.300 0.154 0.000 0.856 100 R HN 0.611 nan 8.270 nan 0.000 0.436 101 C N 1.261 120.690 119.300 0.216 0.000 2.413 101 C HA -0.056 4.408 4.460 0.007 0.000 0.276 101 C C 2.195 177.311 174.990 0.211 0.000 1.248 101 C CA 1.222 60.351 59.018 0.185 0.000 1.742 101 C CB -0.594 27.227 27.740 0.134 0.000 2.017 101 C HN 0.507 nan 8.230 nan 0.000 0.481 102 K N -0.999 119.557 120.400 0.261 0.000 2.167 102 K HA -0.107 4.217 4.320 0.007 0.000 0.203 102 K C 1.952 178.769 176.600 0.361 0.000 1.052 102 K CA 1.433 57.902 56.287 0.303 0.000 0.956 102 K CB -0.556 32.150 32.500 0.345 0.000 0.735 102 K HN 0.696 nan 8.250 nan 0.000 0.451 103 Y N 2.362 122.829 120.300 0.279 0.000 2.097 103 Y HA -0.199 4.353 4.550 0.003 0.000 0.282 103 Y C 1.903 177.799 175.900 -0.007 0.000 1.152 103 Y CA 1.320 59.474 58.100 0.090 0.000 1.136 103 Y CB -0.332 38.183 38.460 0.091 0.000 0.975 103 Y HN -0.121 nan 8.280 nan 0.000 0.498 104 I N -0.373 120.229 120.570 0.054 0.000 2.335 104 I HA -0.329 3.846 4.170 0.007 0.000 0.251 104 I C 2.791 178.944 176.117 0.060 0.000 1.129 104 I CA 1.748 63.067 61.300 0.032 0.000 1.402 104 I CB -0.594 37.552 38.000 0.243 0.000 1.069 104 I HN 0.336 nan 8.210 nan 0.000 0.424 105 S N 0.844 116.583 115.700 0.065 0.000 2.402 105 S HA -0.160 4.314 4.470 0.007 0.000 0.229 105 S C 1.975 176.568 174.600 -0.013 0.000 1.021 105 S CA 1.016 59.256 58.200 0.066 0.000 0.974 105 S CB -0.236 63.018 63.200 0.091 0.000 0.800 105 S HN 0.348 nan 8.310 nan 0.000 0.484 106 L N 1.838 122.984 121.223 -0.129 0.000 1.988 106 L HA 0.019 4.363 4.340 0.007 0.000 0.207 106 L C 2.127 178.887 176.870 -0.183 0.000 1.071 106 L CA 1.739 56.450 54.840 -0.216 0.000 0.744 106 L CB -0.746 41.001 42.059 -0.521 0.000 0.893 106 L HN 0.262 nan 8.230 nan 0.000 0.433 107 I N -0.564 119.791 120.570 -0.358 0.000 2.145 107 I HA -0.344 3.830 4.170 0.007 0.000 0.244 107 I C 2.366 178.236 176.117 -0.412 0.000 1.075 107 I CA 1.936 62.976 61.300 -0.433 0.000 1.332 107 I CB -1.566 35.899 38.000 -0.892 0.000 1.033 107 I HN 0.345 nan 8.210 nan 0.000 0.410 108 Y N -0.295 119.930 120.300 -0.126 0.000 2.462 108 Y HA 0.071 4.625 4.550 0.007 0.000 0.261 108 Y C 2.342 178.212 175.900 -0.050 0.000 1.146 108 Y CA 0.404 58.450 58.100 -0.090 0.000 1.283 108 Y CB -0.214 38.191 38.460 -0.091 0.000 1.090 108 Y HN 0.051 nan 8.280 nan 0.000 0.526 109 T N -0.584 114.019 114.554 0.082 0.000 3.114 109 T HA 0.063 4.418 4.350 0.007 0.000 0.240 109 T C 0.377 175.101 174.700 0.039 0.000 0.983 109 T CA 0.430 62.566 62.100 0.059 0.000 1.151 109 T CB 0.001 68.902 68.868 0.054 0.000 0.974 109 T HN 0.460 nan 8.240 nan 0.000 0.442 110 N N 0.040 118.757 118.700 0.028 0.000 2.732 110 N HA 0.222 4.966 4.740 0.007 0.000 0.235 110 N C 0.027 175.545 175.510 0.012 0.000 1.466 110 N CA -0.395 52.670 53.050 0.025 0.000 0.751 110 N CB 0.182 38.679 38.487 0.016 0.000 1.317 110 N HN 0.100 nan 8.380 nan 0.000 0.525 111 Y N 1.767 122.009 120.300 -0.097 0.000 2.084 111 Y HA -0.100 4.462 4.550 0.020 0.000 0.279 111 Y C 1.959 177.812 175.900 -0.079 0.000 1.119 111 Y CA 1.811 59.834 58.100 -0.129 0.000 1.101 111 Y CB 0.093 38.455 38.460 -0.163 0.000 0.989 111 Y HN 0.317 nan 8.280 nan 0.000 0.484 112 E N 0.315 120.633 120.200 0.197 0.000 2.097 112 E HA -0.234 4.120 4.350 0.007 0.000 0.196 112 E C 2.072 178.662 176.600 -0.017 0.000 1.000 112 E CA 1.728 58.185 56.400 0.095 0.000 0.804 112 E CB -0.486 29.285 29.700 0.119 0.000 0.740 112 E HN 0.559 nan 8.360 nan 0.000 0.454 113 A N -0.569 122.245 122.820 -0.009 0.000 2.132 113 A HA 0.215 4.539 4.320 0.007 0.000 0.213 113 A C 2.008 179.574 177.584 -0.030 0.000 1.154 113 A CA 1.051 53.080 52.037 -0.014 0.000 0.753 113 A CB 0.041 19.043 19.000 0.005 0.000 0.826 113 A HN 0.288 nan 8.150 nan 0.000 0.469 114 G N -1.180 107.583 108.800 -0.061 0.000 3.228 114 G HA2 0.120 4.084 3.960 0.007 0.000 0.245 114 G HA3 0.120 4.084 3.960 0.007 0.000 0.245 114 G C 1.158 176.018 174.900 -0.066 0.000 1.051 114 G CA 0.457 45.533 45.100 -0.039 0.000 0.809 114 G HN 0.396 nan 8.290 nan 0.000 0.531 115 K N 0.986 121.270 120.400 -0.193 0.000 2.032 115 K HA -0.123 4.201 4.320 0.007 0.000 0.209 115 K C 1.763 178.332 176.600 -0.053 0.000 1.048 115 K CA 1.744 57.880 56.287 -0.252 0.000 0.927 115 K CB -0.034 32.182 32.500 -0.473 0.000 0.712 115 K HN 0.209 nan 8.250 nan 0.000 0.441 116 D N 0.928 121.307 120.400 -0.034 0.000 2.084 116 D HA -0.164 4.480 4.640 0.007 0.000 0.194 116 D C 1.506 177.833 176.300 0.045 0.000 0.990 116 D CA 1.434 55.441 54.000 0.011 0.000 0.826 116 D CB -0.337 40.464 40.800 0.002 0.000 0.971 116 D HN 0.311 nan 8.370 nan 0.000 0.453 117 D N 0.080 120.508 120.400 0.046 0.000 2.149 117 D HA -0.179 4.465 4.640 0.007 0.000 0.198 117 D C 1.891 178.243 176.300 0.085 0.000 0.990 117 D CA 0.679 54.711 54.000 0.053 0.000 0.839 117 D CB -0.695 40.133 40.800 0.047 0.000 0.948 117 D HN 0.326 nan 8.370 nan 0.000 0.460 118 Y N 1.249 121.544 120.300 -0.007 0.000 2.163 118 Y HA -0.191 4.361 4.550 0.003 0.000 0.288 118 Y C 2.218 178.141 175.900 0.039 0.000 1.136 118 Y CA 1.119 59.231 58.100 0.020 0.000 1.147 118 Y CB -0.185 38.284 38.460 0.015 0.000 0.987 118 Y HN -0.183 nan 8.280 nan 0.000 0.509 119 V N 0.372 120.439 119.914 0.255 0.000 2.427 119 V HA -0.276 3.848 4.120 0.007 0.000 0.248 119 V C 2.233 178.364 176.094 0.063 0.000 1.051 119 V CA 2.078 64.484 62.300 0.176 0.000 1.048 119 V CB -0.525 31.387 31.823 0.148 0.000 0.666 119 V HN 0.298 nan 8.190 nan 0.000 0.456 120 K N 0.229 120.655 120.400 0.044 0.000 2.063 120 K HA -0.124 4.200 4.320 0.007 0.000 0.208 120 K C 2.029 178.622 176.600 -0.011 0.000 1.048 120 K CA 1.586 57.884 56.287 0.018 0.000 0.928 120 K CB -0.321 32.188 32.500 0.016 0.000 0.713 120 K HN 0.482 nan 8.250 nan 0.000 0.442 121 A N 0.685 123.472 122.820 -0.055 0.000 2.238 121 A HA 0.036 4.360 4.320 0.007 0.000 0.208 121 A C 1.802 179.293 177.584 -0.155 0.000 1.177 121 A CA 0.285 52.261 52.037 -0.101 0.000 0.804 121 A CB -0.292 18.631 19.000 -0.128 0.000 0.823 121 A HN 0.209 nan 8.150 nan 0.000 0.482 122 L N 0.003 121.132 121.223 -0.156 0.000 1.989 122 L HA -0.117 4.227 4.340 0.007 0.000 0.211 122 L C -0.530 176.299 176.870 -0.068 0.000 1.071 122 L CA 1.820 56.558 54.840 -0.169 0.000 0.749 122 L CB -1.027 40.992 42.059 -0.068 0.000 0.890 122 L HN 0.231 nan 8.230 nan 0.000 0.431 123 P HA -0.183 nan 4.420 nan 0.000 0.216 123 P C 1.446 178.826 177.300 0.134 0.000 1.157 123 P CA 1.912 65.152 63.100 0.234 0.000 0.880 123 P CB -0.345 31.484 31.700 0.215 0.000 0.791 124 G N -0.516 108.309 108.800 0.041 0.000 2.485 124 G HA2 -0.264 3.700 3.960 0.007 0.000 0.221 124 G HA3 -0.264 3.700 3.960 0.007 0.000 0.221 124 G C 1.528 176.399 174.900 -0.049 0.000 1.115 124 G CA 0.704 45.804 45.100 0.001 0.000 0.751 124 G HN 0.268 nan 8.290 nan 0.000 0.567 125 Q N -0.438 119.310 119.800 -0.087 0.000 2.302 125 Q HA 0.236 4.580 4.340 0.007 0.000 0.202 125 Q C 2.659 178.606 176.000 -0.088 0.000 0.936 125 Q CA 0.283 56.026 55.803 -0.099 0.000 0.886 125 Q CB 0.011 28.663 28.738 -0.143 0.000 0.986 125 Q HN 0.498 nan 8.270 nan 0.000 0.487 126 L N 0.195 121.287 121.223 -0.218 0.000 2.270 126 L HA -0.024 4.320 4.340 0.007 0.000 0.210 126 L C 2.212 178.787 176.870 -0.492 0.000 1.104 126 L CA 0.451 55.043 54.840 -0.414 0.000 0.804 126 L CB -0.198 41.301 42.059 -0.933 0.000 0.937 126 L HN 0.120 nan 8.230 nan 0.000 0.450 127 K N 0.598 120.812 120.400 -0.309 0.000 2.034 127 K HA -0.206 4.118 4.320 0.007 0.000 0.214 127 K C -0.343 176.174 176.600 -0.138 0.000 1.051 127 K CA 1.838 58.090 56.287 -0.058 0.000 0.931 127 K CB -1.202 31.348 32.500 0.084 0.000 0.715 127 K HN 0.246 nan 8.250 nan 0.000 0.446 128 P HA -0.167 nan 4.420 nan 0.000 0.217 128 P C 0.924 177.937 177.300 -0.477 0.000 1.148 128 P CA 1.407 64.260 63.100 -0.411 0.000 0.828 128 P CB -0.047 31.294 31.700 -0.598 0.000 0.783 129 F N -0.573 119.267 119.950 -0.183 0.000 2.293 129 F HA -0.019 4.510 4.527 0.003 0.000 0.297 129 F C 2.450 178.131 175.800 -0.198 0.000 1.089 129 F CA 0.856 58.734 58.000 -0.204 0.000 1.377 129 F CB -1.010 37.842 39.000 -0.245 0.000 1.051 129 F HN -0.066 nan 8.300 nan 0.000 0.511 130 E N 0.430 120.615 120.200 -0.026 0.000 2.072 130 E HA -0.138 4.216 4.350 0.007 0.000 0.191 130 E C 2.019 178.620 176.600 0.001 0.000 0.985 130 E CA 1.981 58.393 56.400 0.020 0.000 0.801 130 E CB -0.500 29.308 29.700 0.181 0.000 0.750 130 E HN 0.196 nan 8.360 nan 0.000 0.452 131 T N 0.842 115.380 114.554 -0.027 0.000 2.746 131 T HA -0.106 4.248 4.350 0.007 0.000 0.267 131 T C 1.812 176.476 174.700 -0.059 0.000 1.039 131 T CA 1.216 63.291 62.100 -0.040 0.000 1.142 131 T CB -0.300 68.529 68.868 -0.064 0.000 0.866 131 T HN 0.119 nan 8.240 nan 0.000 0.444 132 L N 0.202 121.372 121.223 -0.088 0.000 2.046 132 L HA -0.084 4.260 4.340 0.007 0.000 0.208 132 L C 2.359 179.190 176.870 -0.064 0.000 1.077 132 L CA 0.753 55.545 54.840 -0.080 0.000 0.747 132 L CB -0.340 41.666 42.059 -0.088 0.000 0.896 132 L HN 0.212 nan 8.230 nan 0.000 0.432 133 L N -0.327 120.851 121.223 -0.075 0.000 2.017 133 L HA -0.222 4.122 4.340 0.007 0.000 0.208 133 L C 2.919 179.761 176.870 -0.046 0.000 1.073 133 L CA 2.265 57.054 54.840 -0.084 0.000 0.745 133 L CB -0.986 41.005 42.059 -0.113 0.000 0.894 133 L HN 0.433 nan 8.230 nan 0.000 0.432 134 S N -1.332 114.349 115.700 -0.030 0.000 2.419 134 S HA -0.246 4.228 4.470 0.007 0.000 0.235 134 S C 1.633 176.221 174.600 -0.021 0.000 1.019 134 S CA 1.118 59.307 58.200 -0.019 0.000 0.982 134 S CB -0.576 62.619 63.200 -0.009 0.000 0.789 134 S HN 0.656 nan 8.310 nan 0.000 0.490 135 Q N 0.873 120.657 119.800 -0.026 0.000 2.403 135 Q HA 0.269 4.613 4.340 0.007 0.000 0.203 135 Q C -0.145 175.843 176.000 -0.019 0.000 0.932 135 Q CA 0.015 55.804 55.803 -0.023 0.000 0.945 135 Q CB -0.136 28.586 28.738 -0.027 0.000 1.045 135 Q HN 0.538 nan 8.270 nan 0.000 0.511 136 N N 0.770 119.458 118.700 -0.020 0.000 2.483 136 N HA 0.042 4.786 4.740 0.007 0.000 0.267 136 N C -0.888 174.612 175.510 -0.016 0.000 0.998 136 N CA -0.229 52.814 53.050 -0.012 0.000 0.918 136 N CB 0.650 39.133 38.487 -0.007 0.000 1.215 136 N HN -0.043 nan 8.380 nan 0.000 0.500 137 Q N 2.566 122.359 119.800 -0.013 0.000 2.358 137 Q HA -0.235 4.109 4.340 0.007 0.000 0.318 137 Q C 0.503 176.489 176.000 -0.024 0.000 1.243 137 Q CA 1.003 56.795 55.803 -0.018 0.000 0.949 137 Q CB -1.665 27.060 28.738 -0.023 0.000 1.224 137 Q HN 1.062 nan 8.270 nan 0.000 0.473 138 G N -1.162 107.627 108.800 -0.020 0.000 2.283 138 G HA2 -0.196 3.768 3.960 0.007 0.000 0.280 138 G HA3 -0.196 3.768 3.960 0.007 0.000 0.280 138 G C 0.681 175.568 174.900 -0.020 0.000 1.029 138 G CA 0.688 45.777 45.100 -0.018 0.000 0.840 138 G HN 1.488 nan 8.290 nan 0.000 0.505 139 G N -1.375 107.409 108.800 -0.027 0.000 2.273 139 G HA2 -0.237 3.727 3.960 0.007 0.000 0.280 139 G HA3 -0.237 3.727 3.960 0.007 0.000 0.280 139 G C 0.981 175.867 174.900 -0.023 0.000 1.047 139 G CA 1.272 46.355 45.100 -0.028 0.000 0.869 139 G HN 0.775 nan 8.290 nan 0.000 0.502 140 K N -0.628 119.742 120.400 -0.050 0.000 2.348 140 K HA 0.198 4.522 4.320 0.007 0.000 0.194 140 K C 2.270 178.768 176.600 -0.169 0.000 1.052 140 K CA 1.538 57.778 56.287 -0.078 0.000 1.004 140 K CB -0.036 32.424 32.500 -0.067 0.000 0.873 140 K HN 0.657 nan 8.250 nan 0.000 0.523 141 T N -2.095 112.327 114.554 -0.221 0.000 3.166 141 T HA 0.391 4.745 4.350 0.007 0.000 0.182 141 T C 0.489 174.753 174.700 -0.728 0.000 0.810 141 T CA -0.174 61.598 62.100 -0.547 0.000 1.441 141 T CB -0.109 68.535 68.868 -0.373 0.000 2.201 141 T HN -0.138 nan 8.240 nan 0.000 0.414 142 F N -0.859 119.134 119.950 0.073 0.000 2.679 142 F HA 0.654 5.184 4.527 0.006 0.000 0.341 142 F C 1.039 176.874 175.800 0.058 0.000 1.095 142 F CA -1.588 56.486 58.000 0.124 0.000 1.004 142 F CB 0.699 39.716 39.000 0.029 0.000 1.388 142 F HN 0.093 nan 8.300 nan 0.000 0.505 143 I N 0.462 121.174 120.570 0.236 0.000 2.830 143 I HA 0.081 4.255 4.170 0.007 0.000 0.263 143 I C -0.268 175.861 176.117 0.020 0.000 1.230 143 I CA 1.023 62.328 61.300 0.007 0.000 1.480 143 I CB -0.087 37.873 38.000 -0.067 0.000 1.095 143 I HN 0.121 nan 8.210 nan 0.000 0.455 144 V N 0.140 120.093 119.914 0.064 0.000 2.752 144 V HA 0.676 4.800 4.120 0.007 0.000 0.302 144 V C 0.173 176.311 176.094 0.074 0.000 1.133 144 V CA -0.475 61.846 62.300 0.036 0.000 0.919 144 V CB 0.810 32.627 31.823 -0.009 0.000 1.026 144 V HN 0.449 nan 8.190 nan 0.000 0.429 145 G N 4.442 113.284 108.800 0.069 0.000 2.752 145 G HA2 -0.146 3.818 3.960 0.007 0.000 0.234 145 G HA3 -0.146 3.818 3.960 0.007 0.000 0.234 145 G C -0.045 174.953 174.900 0.162 0.000 1.367 145 G CA 0.409 45.561 45.100 0.086 0.000 0.879 145 G HN 1.257 nan 8.290 nan 0.000 0.563 146 D N -0.366 120.134 120.400 0.167 0.000 2.424 146 D HA 0.235 4.880 4.640 0.007 0.000 0.220 146 D C 0.891 177.432 176.300 0.402 0.000 1.150 146 D CA 0.771 54.924 54.000 0.255 0.000 0.831 146 D CB 0.004 40.883 40.800 0.133 0.000 0.981 146 D HN 1.022 nan 8.370 nan 0.000 0.500 147 Q N -0.637 119.300 119.800 0.228 0.000 2.397 147 Q HA 0.454 4.798 4.340 0.007 0.000 0.275 147 Q C -0.687 174.899 176.000 -0.690 0.000 1.090 147 Q CA -1.143 54.580 55.803 -0.133 0.000 0.809 147 Q CB 2.011 30.705 28.738 -0.073 0.000 1.362 147 Q HN 0.099 nan 8.270 nan 0.000 0.431 148 I N 2.065 121.825 120.570 -1.349 0.000 2.836 148 I HA 0.191 4.365 4.170 0.007 0.000 0.285 148 I C -0.381 175.439 176.117 -0.495 0.000 1.174 148 I CA 0.529 61.096 61.300 -1.223 0.000 1.405 148 I CB 0.878 38.235 38.000 -1.071 0.000 1.385 148 I HN 0.932 nan 8.210 nan 0.000 0.594 149 S N 4.730 120.201 115.700 -0.381 0.000 2.618 149 S HA 0.321 4.795 4.470 0.007 0.000 0.277 149 S C 0.555 175.041 174.600 -0.191 0.000 1.138 149 S CA -0.585 57.470 58.200 -0.242 0.000 0.844 149 S CB 1.033 64.044 63.200 -0.316 0.000 1.127 149 S HN 0.656 nan 8.310 nan 0.000 0.474 150 F N 0.611 120.514 119.950 -0.078 0.000 2.250 150 F HA 0.144 4.675 4.527 0.006 0.000 0.301 150 F C 2.142 177.931 175.800 -0.019 0.000 1.077 150 F CA 0.994 58.987 58.000 -0.012 0.000 1.348 150 F CB -1.082 37.810 39.000 -0.181 0.000 1.040 150 F HN 0.659 nan 8.300 nan 0.000 0.509 151 A N 0.491 122.874 122.820 -0.729 0.000 1.969 151 A HA -0.152 4.172 4.320 0.007 0.000 0.218 151 A C 2.072 179.564 177.584 -0.153 0.000 1.169 151 A CA 1.634 53.421 52.037 -0.416 0.000 0.635 151 A CB -0.944 17.746 19.000 -0.517 0.000 0.810 151 A HN 0.478 nan 8.150 nan 0.000 0.445 152 D N -1.039 119.259 120.400 -0.170 0.000 2.084 152 D HA -0.173 4.471 4.640 0.007 0.000 0.194 152 D C 1.689 177.923 176.300 -0.111 0.000 0.990 152 D CA 1.591 55.534 54.000 -0.095 0.000 0.826 152 D CB -0.247 40.375 40.800 -0.296 0.000 0.971 152 D HN 0.578 nan 8.370 nan 0.000 0.453 153 Y N 1.044 121.324 120.300 -0.033 0.000 2.181 153 Y HA -0.155 4.399 4.550 0.006 0.000 0.288 153 Y C 2.271 178.161 175.900 -0.018 0.000 1.146 153 Y CA 0.927 59.006 58.100 -0.035 0.000 1.164 153 Y CB -0.634 37.790 38.460 -0.060 0.000 0.982 153 Y HN -0.032 nan 8.280 nan 0.000 0.515 154 N N 0.360 119.142 118.700 0.138 0.000 2.188 154 N HA -0.143 4.601 4.740 0.007 0.000 0.184 154 N C 1.753 177.266 175.510 0.005 0.000 1.018 154 N CA 0.876 53.967 53.050 0.068 0.000 0.858 154 N CB -0.378 38.154 38.487 0.075 0.000 0.989 154 N HN 0.319 nan 8.380 nan 0.000 0.426 155 L N 0.233 121.444 121.223 -0.020 0.000 2.044 155 L HA 0.065 4.409 4.340 0.007 0.000 0.205 155 L C 2.098 178.963 176.870 -0.008 0.000 1.075 155 L CA 1.124 55.906 54.840 -0.097 0.000 0.747 155 L CB -1.041 40.947 42.059 -0.118 0.000 0.903 155 L HN 0.198 nan 8.230 nan 0.000 0.435 156 L N -0.095 121.173 121.223 0.074 0.000 2.043 156 L HA -0.272 4.072 4.340 0.007 0.000 0.212 156 L C 2.088 178.984 176.870 0.043 0.000 1.075 156 L CA 2.408 57.280 54.840 0.054 0.000 0.752 156 L CB -0.880 41.168 42.059 -0.019 0.000 0.891 156 L HN 0.534 nan 8.230 nan 0.000 0.432 157 D N -1.231 119.200 120.400 0.052 0.000 2.097 157 D HA -0.237 4.407 4.640 0.007 0.000 0.197 157 D C 2.150 178.450 176.300 -0.001 0.000 0.984 157 D CA 1.395 55.429 54.000 0.056 0.000 0.826 157 D CB -0.161 40.680 40.800 0.068 0.000 0.973 157 D HN 0.292 nan 8.370 nan 0.000 0.460 158 L N 0.310 121.513 121.223 -0.032 0.000 2.013 158 L HA -0.154 4.190 4.340 0.007 0.000 0.212 158 L C 2.111 178.999 176.870 0.031 0.000 1.073 158 L CA 1.625 56.436 54.840 -0.047 0.000 0.753 158 L CB -0.578 41.425 42.059 -0.094 0.000 0.890 158 L HN 0.230 nan 8.230 nan 0.000 0.432 159 L N -1.605 119.614 121.223 -0.006 0.000 1.994 159 L HA -0.247 4.097 4.340 0.007 0.000 0.208 159 L C 2.557 179.462 176.870 0.058 0.000 1.071 159 L CA 1.411 56.264 54.840 0.023 0.000 0.745 159 L CB -0.740 41.330 42.059 0.017 0.000 0.892 159 L HN 0.275 nan 8.230 nan 0.000 0.431 160 L N 0.339 121.587 121.223 0.042 0.000 2.021 160 L HA -0.272 4.072 4.340 0.007 0.000 0.215 160 L C 2.572 179.458 176.870 0.027 0.000 1.074 160 L CA 1.898 56.769 54.840 0.051 0.000 0.760 160 L CB -0.588 41.517 42.059 0.076 0.000 0.889 160 L HN 0.399 nan 8.230 nan 0.000 0.433 161 I N -4.093 116.448 120.570 -0.049 0.000 2.830 161 I HA -0.207 3.967 4.170 0.007 0.000 0.263 161 I C 2.030 178.024 176.117 -0.204 0.000 1.230 161 I CA 1.288 62.495 61.300 -0.156 0.000 1.480 161 I CB -0.518 37.271 38.000 -0.352 0.000 1.095 161 I HN 0.212 nan 8.210 nan 0.000 0.455 162 H N 0.777 119.789 119.070 -0.097 0.000 2.448 162 H HA 0.073 4.632 4.556 0.005 0.000 0.292 162 H C 2.027 177.386 175.328 0.051 0.000 1.035 162 H CA 0.786 56.830 56.048 -0.008 0.000 1.349 162 H CB 0.249 30.012 29.762 0.001 0.000 1.425 162 H HN 0.230 nan 8.280 nan 0.000 0.539 163 E N 0.411 120.698 120.200 0.145 0.000 2.204 163 E HA -0.105 4.249 4.350 0.007 0.000 0.195 163 E C 1.925 178.583 176.600 0.097 0.000 0.990 163 E CA 0.561 57.030 56.400 0.115 0.000 0.821 163 E CB 0.120 29.873 29.700 0.089 0.000 0.750 163 E HN 0.297 nan 8.360 nan 0.000 0.477 164 V N 0.598 120.560 119.914 0.080 0.000 3.052 164 V HA -0.127 3.997 4.120 0.007 0.000 0.254 164 V C 2.159 178.310 176.094 0.096 0.000 1.100 164 V CA 0.633 62.977 62.300 0.073 0.000 1.112 164 V CB -0.069 31.787 31.823 0.054 0.000 0.738 164 V HN 0.149 nan 8.190 nan 0.000 0.469 165 L N 0.653 121.948 121.223 0.120 0.000 2.127 165 L HA 0.367 4.711 4.340 0.007 0.000 0.203 165 L C 1.267 178.230 176.870 0.154 0.000 1.080 165 L CA 1.866 56.801 54.840 0.158 0.000 0.768 165 L CB -0.158 42.021 42.059 0.200 0.000 0.924 165 L HN 0.181 nan 8.230 nan 0.000 0.444 166 A N -0.103 122.819 122.820 0.170 0.000 3.216 166 A HA 0.591 4.915 4.320 0.007 0.000 0.321 166 A C -2.564 175.096 177.584 0.126 0.000 1.042 166 A CA -1.164 50.963 52.037 0.150 0.000 0.838 166 A CB -0.446 18.667 19.000 0.187 0.000 1.136 166 A HN 0.081 nan 8.150 nan 0.000 0.483 167 P HA 0.174 nan 4.420 nan 0.000 0.264 167 P C 1.331 178.680 177.300 0.081 0.000 1.173 167 P CA 2.423 65.573 63.100 0.085 0.000 0.761 167 P CB 0.635 32.375 31.700 0.067 0.000 0.794 168 G N 2.133 110.980 108.800 0.079 0.000 2.234 168 G HA2 -0.401 3.563 3.960 0.007 0.000 0.260 168 G HA3 -0.401 3.563 3.960 0.007 0.000 0.260 168 G C 1.221 176.177 174.900 0.094 0.000 0.987 168 G CA 0.287 45.431 45.100 0.073 0.000 0.625 168 G HN 0.765 nan 8.290 nan 0.000 0.532 169 C N -0.542 118.830 119.300 0.119 0.000 2.402 169 C HA 0.362 4.826 4.460 0.007 0.000 0.301 169 C C 2.074 177.203 174.990 0.231 0.000 1.455 169 C CA 1.148 60.261 59.018 0.158 0.000 1.787 169 C CB -0.953 26.882 27.740 0.159 0.000 1.726 169 C HN 0.366 nan 8.230 nan 0.000 0.565 170 L N 0.537 121.876 121.223 0.192 0.000 2.808 170 L HA 0.316 4.660 4.340 0.007 0.000 0.246 170 L C 1.332 178.308 176.870 0.176 0.000 1.153 170 L CA 0.903 55.895 54.840 0.252 0.000 0.956 170 L CB -0.219 41.942 42.059 0.170 0.000 1.270 170 L HN 0.148 nan 8.230 nan 0.000 0.528 171 D N -0.283 120.173 120.400 0.093 0.000 2.347 171 D HA 0.048 4.692 4.640 0.007 0.000 0.215 171 D C 1.951 178.210 176.300 -0.069 0.000 0.976 171 D CA 0.942 54.954 54.000 0.020 0.000 0.884 171 D CB 0.395 41.202 40.800 0.011 0.000 0.915 171 D HN 0.280 nan 8.370 nan 0.000 0.526 172 A N -0.463 122.254 122.820 -0.172 0.000 2.238 172 A HA 0.153 4.477 4.320 0.007 0.000 0.210 172 A C 0.090 177.173 177.584 -0.835 0.000 1.179 172 A CA -0.036 51.691 52.037 -0.517 0.000 0.827 172 A CB -0.057 18.522 19.000 -0.702 0.000 0.856 172 A HN 0.056 nan 8.150 nan 0.000 0.488 173 F N -0.068 119.885 119.950 0.006 0.000 2.691 173 F HA 0.338 4.865 4.527 -0.000 0.000 0.371 173 F C -1.830 173.976 175.800 0.011 0.000 1.159 173 F CA -2.230 55.773 58.000 0.006 0.000 1.174 173 F CB 1.610 40.616 39.000 0.009 0.000 1.419 173 F HN -0.015 nan 8.300 nan 0.000 0.514 174 P HA -0.147 nan 4.420 nan 0.000 0.220 174 P C 1.554 178.903 177.300 0.082 0.000 1.148 174 P CA 1.016 64.156 63.100 0.067 0.000 0.803 174 P CB 0.738 32.452 31.700 0.023 0.000 0.782 175 L N -1.008 120.273 121.223 0.097 0.000 2.162 175 L HA 0.028 4.372 4.340 0.007 0.000 0.205 175 L C 2.722 179.649 176.870 0.096 0.000 1.086 175 L CA 1.288 56.172 54.840 0.073 0.000 0.778 175 L CB -1.507 40.579 42.059 0.044 0.000 0.928 175 L HN -0.128 nan 8.230 nan 0.000 0.446 176 L N -1.670 119.623 121.223 0.116 0.000 2.056 176 L HA -0.194 4.150 4.340 0.007 0.000 0.207 176 L C 2.506 179.480 176.870 0.173 0.000 1.078 176 L CA 1.085 55.990 54.840 0.110 0.000 0.749 176 L CB -0.551 41.553 42.059 0.074 0.000 0.901 176 L HN 0.215 nan 8.230 nan 0.000 0.433 177 S N 0.127 115.917 115.700 0.150 0.000 2.353 177 S HA -0.212 4.262 4.470 0.007 0.000 0.222 177 S C 2.138 176.797 174.600 0.097 0.000 1.035 177 S CA 1.420 59.690 58.200 0.117 0.000 1.025 177 S CB -0.326 62.931 63.200 0.096 0.000 0.902 177 S HN 0.513 nan 8.310 nan 0.000 0.440 178 A N 0.105 122.980 122.820 0.093 0.000 1.969 178 A HA -0.092 4.232 4.320 0.007 0.000 0.218 178 A C 1.932 179.564 177.584 0.081 0.000 1.169 178 A CA 1.426 53.502 52.037 0.065 0.000 0.635 178 A CB -0.796 18.233 19.000 0.050 0.000 0.810 178 A HN 0.622 nan 8.150 nan 0.000 0.445 179 Y N 0.357 120.646 120.300 -0.019 0.000 2.200 179 Y HA -0.136 4.418 4.550 0.007 0.000 0.290 179 Y C 2.257 178.142 175.900 -0.026 0.000 1.137 179 Y CA 1.876 59.955 58.100 -0.035 0.000 1.163 179 Y CB -0.271 38.171 38.460 -0.029 0.000 0.988 179 Y HN 0.053 nan 8.280 nan 0.000 0.518 180 V N 0.125 120.072 119.914 0.055 0.000 2.343 180 V HA -0.257 3.868 4.120 0.007 0.000 0.247 180 V C 2.536 178.589 176.094 -0.070 0.000 1.051 180 V CA 2.006 64.284 62.300 -0.036 0.000 1.036 180 V CB -1.448 30.405 31.823 0.050 0.000 0.654 180 V HN 0.636 nan 8.190 nan 0.000 0.451 181 G N -0.875 107.907 108.800 -0.031 0.000 2.421 181 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 181 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 181 G C 1.728 176.592 174.900 -0.059 0.000 1.143 181 G CA 0.629 45.710 45.100 -0.033 0.000 0.784 181 G HN 0.400 nan 8.290 nan 0.000 0.541 182 R N -0.185 120.265 120.500 -0.084 0.000 2.066 182 R HA 0.127 4.471 4.340 0.007 0.000 0.232 182 R C 2.459 178.685 176.300 -0.124 0.000 1.131 182 R CA 0.818 56.858 56.100 -0.101 0.000 0.955 182 R CB -0.281 29.948 30.300 -0.118 0.000 0.851 182 R HN 0.354 nan 8.270 nan 0.000 0.432 183 L N -0.128 120.971 121.223 -0.207 0.000 2.072 183 L HA -0.066 4.278 4.340 0.007 0.000 0.205 183 L C 2.310 179.118 176.870 -0.103 0.000 1.079 183 L CA 0.986 55.710 54.840 -0.194 0.000 0.752 183 L CB -0.310 41.523 42.059 -0.377 0.000 0.906 183 L HN 0.176 nan 8.230 nan 0.000 0.436 184 S N 0.013 115.653 115.700 -0.099 0.000 2.469 184 S HA -0.096 4.378 4.470 0.007 0.000 0.238 184 S C 1.775 176.355 174.600 -0.034 0.000 0.998 184 S CA 1.047 59.213 58.200 -0.056 0.000 0.957 184 S CB -0.112 63.057 63.200 -0.052 0.000 0.764 184 S HN 0.477 nan 8.310 nan 0.000 0.514 185 A N 0.790 123.590 122.820 -0.034 0.000 2.308 185 A HA 0.249 4.573 4.320 0.007 0.000 0.217 185 A C 0.761 178.344 177.584 -0.001 0.000 1.216 185 A CA -0.285 51.741 52.037 -0.017 0.000 0.864 185 A CB 0.064 19.051 19.000 -0.020 0.000 0.902 185 A HN 0.302 nan 8.150 nan 0.000 0.499 186 R N 0.829 121.333 120.500 0.006 0.000 2.484 186 R HA 0.158 4.502 4.340 0.007 0.000 0.293 186 R C -1.678 174.646 176.300 0.039 0.000 1.023 186 R CA -1.363 54.754 56.100 0.029 0.000 1.037 186 R CB 0.194 30.522 30.300 0.047 0.000 0.951 186 R HN 0.126 nan 8.270 nan 0.000 0.418 187 P HA -0.343 nan 4.420 nan 0.000 0.214 187 P C 0.493 177.826 177.300 0.056 0.000 1.099 187 P CA 1.743 64.867 63.100 0.041 0.000 0.976 187 P CB 0.127 31.851 31.700 0.039 0.000 0.774 188 K N -0.979 119.461 120.400 0.066 0.000 2.063 188 K HA -0.138 4.186 4.320 0.007 0.000 0.208 188 K C 2.306 178.980 176.600 0.123 0.000 1.048 188 K CA 1.190 57.529 56.287 0.086 0.000 0.928 188 K CB -0.870 31.673 32.500 0.071 0.000 0.713 188 K HN 0.157 nan 8.250 nan 0.000 0.442 189 L N 1.370 122.661 121.223 0.114 0.000 2.027 189 L HA -0.200 4.144 4.340 0.007 0.000 0.206 189 L C 2.670 179.606 176.870 0.110 0.000 1.074 189 L CA 1.352 56.280 54.840 0.147 0.000 0.745 189 L CB -0.231 41.904 42.059 0.126 0.000 0.898 189 L HN 0.194 nan 8.230 nan 0.000 0.433 190 K N -0.169 120.264 120.400 0.055 0.000 2.032 190 K HA -0.241 4.083 4.320 0.007 0.000 0.209 190 K C 1.995 178.601 176.600 0.010 0.000 1.048 190 K CA 1.625 57.919 56.287 0.011 0.000 0.927 190 K CB -0.138 32.368 32.500 0.011 0.000 0.712 190 K HN 0.365 nan 8.250 nan 0.000 0.441 191 A N 0.898 123.749 122.820 0.052 0.000 1.865 191 A HA -0.194 4.130 4.320 0.007 0.000 0.217 191 A C 2.035 179.662 177.584 0.073 0.000 1.191 191 A CA 1.617 53.689 52.037 0.058 0.000 0.623 191 A CB -0.961 18.087 19.000 0.082 0.000 0.826 191 A HN 0.532 nan 8.150 nan 0.000 0.444 192 F N 0.780 120.723 119.950 -0.011 0.000 2.046 192 F HA -0.185 4.345 4.527 0.006 0.000 0.297 192 F C 1.898 177.640 175.800 -0.097 0.000 1.123 192 F CA 1.978 59.977 58.000 -0.002 0.000 1.199 192 F CB -0.590 38.428 39.000 0.029 0.000 0.972 192 F HN 0.134 nan 8.300 nan 0.000 0.474 193 L N -0.116 120.852 121.223 -0.425 0.000 2.261 193 L HA -0.201 4.143 4.340 0.007 0.000 0.216 193 L C 2.488 179.090 176.870 -0.446 0.000 1.114 193 L CA 1.021 55.368 54.840 -0.823 0.000 0.777 193 L CB -1.017 40.695 42.059 -0.579 0.000 0.910 193 L HN 0.332 nan 8.230 nan 0.000 0.440 194 A N -0.743 121.945 122.820 -0.220 0.000 2.095 194 A HA 0.041 4.365 4.320 0.007 0.000 0.212 194 A C 1.443 178.989 177.584 -0.064 0.000 1.162 194 A CA 0.457 52.437 52.037 -0.095 0.000 0.753 194 A CB -0.183 18.787 19.000 -0.051 0.000 0.840 194 A HN 0.406 nan 8.150 nan 0.000 0.468 195 S N 0.046 115.685 115.700 -0.101 0.000 2.573 195 S HA 0.234 4.708 4.470 0.007 0.000 0.277 195 S C -1.591 172.992 174.600 -0.030 0.000 1.346 195 S CA -0.506 57.662 58.200 -0.053 0.000 1.034 195 S CB 0.646 63.821 63.200 -0.041 0.000 0.879 195 S HN 0.090 nan 8.310 nan 0.000 0.528 196 P HA -0.071 nan 4.420 nan 0.000 0.217 196 P C 1.388 178.696 177.300 0.013 0.000 1.150 196 P CA 1.121 64.225 63.100 0.007 0.000 0.832 196 P CB -0.014 31.691 31.700 0.008 0.000 0.787 197 E N -1.765 118.450 120.200 0.025 0.000 2.130 197 E HA -0.252 4.102 4.350 0.007 0.000 0.196 197 E C 1.719 178.360 176.600 0.067 0.000 0.998 197 E CA 1.177 57.618 56.400 0.068 0.000 0.806 197 E CB -0.279 29.501 29.700 0.133 0.000 0.738 197 E HN 0.265 nan 8.360 nan 0.000 0.459 198 Y N -0.575 119.607 120.300 -0.198 0.000 2.284 198 Y HA -0.008 4.546 4.550 0.006 0.000 0.293 198 Y C 2.026 177.846 175.900 -0.133 0.000 1.140 198 Y CA 0.763 58.711 58.100 -0.253 0.000 1.153 198 Y CB -0.244 37.811 38.460 -0.676 0.000 1.114 198 Y HN -0.174 nan 8.280 nan 0.000 0.521 199 V N 1.721 121.715 119.914 0.133 0.000 2.453 199 V HA -0.315 3.809 4.120 0.007 0.000 0.252 199 V C 1.033 177.110 176.094 -0.028 0.000 1.068 199 V CA 2.204 64.549 62.300 0.074 0.000 1.070 199 V CB -0.716 31.156 31.823 0.081 0.000 0.664 199 V HN 0.467 nan 8.190 nan 0.000 0.461 200 N N -0.294 118.388 118.700 -0.030 0.000 2.314 200 N HA 0.182 4.926 4.740 0.007 0.000 0.200 200 N C -0.216 175.269 175.510 -0.041 0.000 1.135 200 N CA 0.074 53.107 53.050 -0.028 0.000 0.835 200 N CB 0.291 38.773 38.487 -0.008 0.000 0.989 200 N HN 0.284 nan 8.380 nan 0.000 0.478 201 L N 1.998 123.171 121.223 -0.082 0.000 2.322 201 L HA 0.478 4.822 4.340 0.007 0.000 0.279 201 L C -1.988 174.826 176.870 -0.093 0.000 1.036 201 L CA -2.190 52.607 54.840 -0.071 0.000 0.807 201 L CB 1.249 43.264 42.059 -0.074 0.000 1.226 201 L HN -0.039 nan 8.230 nan 0.000 0.433 202 P HA 0.224 nan 4.420 nan 0.000 0.274 202 P C 0.931 178.201 177.300 -0.050 0.000 1.237 202 P CA -0.216 62.851 63.100 -0.055 0.000 0.793 202 P CB 1.206 32.881 31.700 -0.042 0.000 0.977 203 I N 0.782 121.323 120.570 -0.049 0.000 2.286 203 I HA -0.168 4.006 4.170 0.007 0.000 0.245 203 I C 0.910 177.053 176.117 0.044 0.000 1.104 203 I CA 1.464 62.756 61.300 -0.014 0.000 1.397 203 I CB -0.248 37.755 38.000 0.005 0.000 1.072 203 I HN 0.450 nan 8.210 nan 0.000 0.417 204 N N -1.241 117.459 118.700 -0.000 0.000 2.577 204 N HA 0.361 5.106 4.740 0.007 0.000 0.285 204 N C 0.704 176.215 175.510 0.002 0.000 1.309 204 N CA -0.067 52.990 53.050 0.012 0.000 0.798 204 N CB 1.023 39.400 38.487 -0.183 0.000 1.463 204 N HN -0.062 nan 8.380 nan 0.000 0.518 205 G N 0.434 109.302 108.800 0.112 0.000 2.434 205 G HA2 -0.266 3.698 3.960 0.007 0.000 0.214 205 G HA3 -0.266 3.698 3.960 0.007 0.000 0.214 205 G C 0.936 175.834 174.900 -0.004 0.000 1.202 205 G CA 0.907 46.037 45.100 0.050 0.000 0.788 205 G HN 0.746 nan 8.290 nan 0.000 0.539 206 N N 0.813 119.511 118.700 -0.003 0.000 2.575 206 N HA 0.206 4.950 4.740 0.007 0.000 0.192 206 N C 1.526 176.943 175.510 -0.156 0.000 1.200 206 N CA 0.984 53.981 53.050 -0.089 0.000 0.897 206 N CB -0.427 37.991 38.487 -0.115 0.000 0.990 206 N HN 0.626 nan 8.380 nan 0.000 0.449 207 G N -0.730 107.975 108.800 -0.159 0.000 2.162 207 G HA2 -0.354 3.611 3.960 0.007 0.000 0.260 207 G HA3 -0.354 3.611 3.960 0.007 0.000 0.260 207 G C -0.209 174.549 174.900 -0.236 0.000 0.976 207 G CA 0.325 45.330 45.100 -0.160 0.000 0.655 207 G HN 0.499 nan 8.290 nan 0.000 0.533 208 K N 0.724 120.911 120.400 -0.355 0.000 2.205 208 K HA 0.549 4.873 4.320 0.007 0.000 0.279 208 K C 0.624 176.988 176.600 -0.394 0.000 1.027 208 K CA -0.047 55.916 56.287 -0.538 0.000 0.932 208 K CB 0.758 32.768 32.500 -0.816 0.000 1.032 208 K HN 0.696 nan 8.250 nan 0.000 0.466 209 Q N 0.000 119.636 119.800 -0.274 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.773 55.803 -0.049 0.000 1.022 209 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481