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 3dgq_1_B 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 0.000 177.045 177.300 -0.426 0.000 1.155 2 P CA 0.000 62.560 63.100 -0.899 0.000 0.800 2 P CB 0.000 31.535 31.700 -0.274 0.000 0.726 3 Y N -1.371 118.873 120.300 -0.094 0.000 2.276 3 Y HA 0.404 4.957 4.550 0.004 0.000 0.321 3 Y C -0.912 174.877 175.900 -0.184 0.000 1.375 3 Y CA -0.526 57.429 58.100 -0.241 0.000 1.347 3 Y CB 1.330 39.767 38.460 -0.040 0.000 1.287 3 Y HN 0.268 nan 8.280 nan 0.000 0.433 4 T N 3.108 117.520 114.554 -0.237 0.000 2.881 4 T HA 0.678 5.030 4.350 0.004 0.000 0.290 4 T C -0.983 173.623 174.700 -0.155 0.000 1.000 4 T CA -0.740 61.303 62.100 -0.095 0.000 0.978 4 T CB 1.853 70.663 68.868 -0.096 0.000 0.997 4 T HN 0.245 nan 8.240 nan 0.000 0.443 5 V N 3.618 123.603 119.914 0.119 0.000 2.370 5 V HA 0.460 4.582 4.120 0.004 0.000 0.283 5 V C -0.169 176.006 176.094 0.136 0.000 1.023 5 V CA -0.737 61.668 62.300 0.174 0.000 0.857 5 V CB 1.565 33.532 31.823 0.240 0.000 0.985 5 V HN 0.735 nan 8.190 nan 0.000 0.443 6 V N 6.109 126.078 119.914 0.091 0.000 2.347 6 V HA 0.615 4.737 4.120 0.004 0.000 0.280 6 V C -0.736 175.407 176.094 0.081 0.000 1.021 6 V CA -0.467 61.872 62.300 0.065 0.000 0.847 6 V CB 0.959 32.802 31.823 0.033 0.000 0.990 6 V HN 0.786 nan 8.190 nan 0.000 0.444 7 Y N 4.195 124.380 120.300 -0.192 0.000 2.741 7 Y HA 0.589 5.142 4.550 0.004 0.000 0.339 7 Y C -0.764 174.913 175.900 -0.370 0.000 1.226 7 Y CA -1.944 55.939 58.100 -0.362 0.000 1.072 7 Y CB 1.318 39.702 38.460 -0.126 0.000 1.331 7 Y HN 0.501 nan 8.280 nan 0.000 0.453 8 F N 3.975 123.509 119.950 -0.693 0.000 2.485 8 F HA 0.312 4.841 4.527 0.004 0.000 0.327 8 F C -1.649 173.988 175.800 -0.272 0.000 1.203 8 F CA -1.720 55.968 58.000 -0.519 0.000 1.295 8 F CB -0.107 38.475 39.000 -0.697 0.000 1.191 8 F HN 0.189 nan 8.300 nan 0.000 0.588 9 P HA 0.148 nan 4.420 nan 0.000 0.230 9 P C -0.894 176.444 177.300 0.062 0.000 1.791 9 P CA 0.279 63.420 63.100 0.068 0.000 1.020 9 P CB -0.038 31.694 31.700 0.052 0.000 1.977 10 V N -0.274 119.705 119.914 0.109 0.000 3.232 10 V HA 0.461 4.583 4.120 0.004 0.000 0.303 10 V C 1.126 177.381 176.094 0.268 0.000 1.311 10 V CA -1.139 61.237 62.300 0.127 0.000 1.061 10 V CB 2.420 34.293 31.823 0.083 0.000 1.085 10 V HN 0.001 nan 8.190 nan 0.000 0.447 11 R N 1.425 122.036 120.500 0.186 0.000 2.060 11 R HA 0.326 4.668 4.340 0.004 0.000 0.225 11 R C 1.680 178.157 176.300 0.294 0.000 1.155 11 R CA 1.351 57.568 56.100 0.195 0.000 0.930 11 R CB -0.900 29.427 30.300 0.044 0.000 0.829 11 R HN 1.531 nan 8.270 nan 0.000 0.433 12 G N 1.152 110.116 108.800 0.273 0.000 2.661 12 G HA2 -0.407 3.555 3.960 0.004 0.000 0.327 12 G HA3 -0.407 3.555 3.960 0.004 0.000 0.327 12 G C 0.531 175.547 174.900 0.194 0.000 1.320 12 G CA 0.888 46.181 45.100 0.322 0.000 0.997 12 G HN 0.416 nan 8.290 nan 0.000 0.543 13 R N -0.777 119.816 120.500 0.155 0.000 2.323 13 R HA 0.153 4.496 4.340 0.004 0.000 0.198 13 R C 2.091 178.240 176.300 -0.251 0.000 0.988 13 R CA 0.894 56.969 56.100 -0.041 0.000 1.041 13 R CB -0.338 29.956 30.300 -0.009 0.000 0.926 13 R HN 0.408 nan 8.270 nan 0.000 0.476 14 C N -0.637 118.436 119.300 -0.379 0.000 2.780 14 C HA 0.270 4.732 4.460 0.004 0.000 0.267 14 C C 2.528 177.451 174.990 -0.111 0.000 1.266 14 C CA -0.129 58.677 59.018 -0.354 0.000 1.709 14 C CB -0.102 27.341 27.740 -0.495 0.000 1.975 14 C HN 0.527 nan 8.230 nan 0.000 0.582 15 A N 1.334 124.167 122.820 0.022 0.000 1.883 15 A HA -0.027 4.296 4.320 0.004 0.000 0.217 15 A C 2.367 179.994 177.584 0.072 0.000 1.186 15 A CA 2.202 54.332 52.037 0.155 0.000 0.624 15 A CB -0.864 18.273 19.000 0.229 0.000 0.822 15 A HN 0.544 nan 8.150 nan 0.000 0.444 16 A N 0.194 123.015 122.820 0.002 0.000 1.877 16 A HA 0.008 4.330 4.320 0.004 0.000 0.216 16 A C 2.152 179.624 177.584 -0.186 0.000 1.186 16 A CA 1.751 53.773 52.037 -0.026 0.000 0.620 16 A CB -0.838 18.166 19.000 0.006 0.000 0.822 16 A HN 1.082 nan 8.150 nan 0.000 0.443 17 L N -1.658 119.402 121.223 -0.272 0.000 2.141 17 L HA -0.016 4.326 4.340 0.004 0.000 0.209 17 L C 2.159 178.661 176.870 -0.614 0.000 1.094 17 L CA 1.985 56.552 54.840 -0.454 0.000 0.763 17 L CB -0.711 41.045 42.059 -0.505 0.000 0.908 17 L HN 0.187 nan 8.230 nan 0.000 0.437 18 R N -0.007 120.185 120.500 -0.514 0.000 2.073 18 R HA -0.022 4.321 4.340 0.004 0.000 0.234 18 R C 2.267 178.030 176.300 -0.895 0.000 1.134 18 R CA 2.090 57.760 56.100 -0.718 0.000 0.952 18 R CB -0.608 29.577 30.300 -0.191 0.000 0.850 18 R HN 0.420 nan 8.270 nan 0.000 0.433 19 M N 0.560 119.821 119.600 -0.565 0.000 2.108 19 M HA -0.199 4.283 4.480 0.004 0.000 0.261 19 M C 2.375 178.234 176.300 -0.734 0.000 1.066 19 M CA 1.609 56.616 55.300 -0.487 0.000 1.107 19 M CB -0.466 32.097 32.600 -0.062 0.000 1.356 19 M HN 0.205 nan 8.290 nan 0.000 0.406 20 L N 0.701 121.307 121.223 -1.029 0.000 1.970 20 L HA -0.255 4.087 4.340 0.004 0.000 0.212 20 L C 2.331 178.688 176.870 -0.854 0.000 1.071 20 L CA 1.638 55.606 54.840 -1.454 0.000 0.751 20 L CB -0.262 41.154 42.059 -1.072 0.000 0.889 20 L HN 0.275 nan 8.230 nan 0.000 0.432 21 L N -0.390 120.361 121.223 -0.787 0.000 2.012 21 L HA -0.226 4.117 4.340 0.004 0.000 0.210 21 L C 2.828 179.497 176.870 -0.335 0.000 1.073 21 L CA 1.281 55.752 54.840 -0.616 0.000 0.748 21 L CB -0.884 40.556 42.059 -1.032 0.000 0.891 21 L HN 0.400 nan 8.230 nan 0.000 0.431 22 A N -0.086 122.486 122.820 -0.413 0.000 1.858 22 A HA -0.294 4.029 4.320 0.004 0.000 0.216 22 A C 2.009 179.549 177.584 -0.073 0.000 1.190 22 A CA 2.148 54.123 52.037 -0.104 0.000 0.617 22 A CB -0.773 18.018 19.000 -0.348 0.000 0.827 22 A HN 0.415 nan 8.150 nan 0.000 0.443 23 D N -0.943 119.364 120.400 -0.156 0.000 2.221 23 D HA -0.116 4.526 4.640 0.004 0.000 0.204 23 D C 1.677 177.973 176.300 -0.007 0.000 0.982 23 D CA 1.001 54.989 54.000 -0.020 0.000 0.857 23 D CB -0.009 40.853 40.800 0.103 0.000 0.934 23 D HN 0.342 nan 8.370 nan 0.000 0.475 24 Q N -0.708 119.043 119.800 -0.081 0.000 2.320 24 Q HA 0.211 4.553 4.340 0.004 0.000 0.201 24 Q C 1.201 177.209 176.000 0.013 0.000 0.910 24 Q CA 0.584 56.366 55.803 -0.034 0.000 0.946 24 Q CB 0.525 29.211 28.738 -0.086 0.000 1.062 24 Q HN 0.365 nan 8.270 nan 0.000 0.503 25 G N 1.589 110.410 108.800 0.035 0.000 2.225 25 G HA2 -0.243 3.719 3.960 0.004 0.000 0.267 25 G HA3 -0.243 3.719 3.960 0.004 0.000 0.267 25 G C 0.096 175.061 174.900 0.108 0.000 1.024 25 G CA 0.182 45.326 45.100 0.073 0.000 0.784 25 G HN 0.205 nan 8.290 nan 0.000 0.507 26 Q N -0.067 119.819 119.800 0.143 0.000 2.260 26 Q HA 0.596 4.938 4.340 0.004 0.000 0.242 26 Q C 0.244 176.466 176.000 0.371 0.000 0.932 26 Q CA -0.126 55.821 55.803 0.240 0.000 0.891 26 Q CB 1.537 30.432 28.738 0.262 0.000 1.222 26 Q HN 0.271 nan 8.270 nan 0.000 0.453 27 S N 1.388 117.294 115.700 0.343 0.000 2.525 27 S HA 0.706 5.178 4.470 0.004 0.000 0.290 27 S C -0.761 174.148 174.600 0.516 0.000 1.152 27 S CA -0.762 57.621 58.200 0.306 0.000 1.072 27 S CB 0.592 63.858 63.200 0.109 0.000 1.027 27 S HN 0.573 nan 8.310 nan 0.000 0.500 28 W N 1.539 122.896 121.300 0.094 0.000 3.074 28 W HA 0.760 5.423 4.660 0.004 0.000 0.332 28 W C -1.454 175.096 176.519 0.052 0.000 1.253 28 W CA -1.127 56.279 57.345 0.102 0.000 1.180 28 W CB 0.653 30.195 29.460 0.137 0.000 1.445 28 W HN 0.447 nan 8.180 nan 0.000 0.573 29 K N 1.724 122.224 120.400 0.166 0.000 2.185 29 K HA 0.326 4.649 4.320 0.004 0.000 0.269 29 K C -0.653 176.034 176.600 0.145 0.000 0.987 29 K CA -0.147 56.158 56.287 0.030 0.000 0.865 29 K CB 1.308 33.824 32.500 0.027 0.000 1.090 29 K HN 0.403 nan 8.250 nan 0.000 0.450 30 E N 3.021 123.262 120.200 0.068 0.000 2.146 30 E HA 0.107 4.460 4.350 0.004 0.000 0.282 30 E C -0.924 175.731 176.600 0.092 0.000 0.989 30 E CA -0.527 55.965 56.400 0.154 0.000 0.799 30 E CB 1.608 31.395 29.700 0.145 0.000 1.088 30 E HN 0.484 nan 8.360 nan 0.000 0.397 31 E N 2.213 122.470 120.200 0.095 0.000 2.081 31 E HA 0.217 4.569 4.350 0.004 0.000 0.276 31 E C -1.115 175.522 176.600 0.061 0.000 0.950 31 E CA -0.594 55.842 56.400 0.061 0.000 0.776 31 E CB 0.968 30.694 29.700 0.044 0.000 1.094 31 E HN 0.101 nan 8.360 nan 0.000 0.402 32 V N 5.044 124.991 119.914 0.054 0.000 2.432 32 V HA 0.287 4.410 4.120 0.004 0.000 0.275 32 V C -0.191 175.920 176.094 0.029 0.000 1.043 32 V CA -0.723 61.604 62.300 0.045 0.000 0.925 32 V CB 1.484 33.341 31.823 0.056 0.000 0.985 32 V HN 0.442 nan 8.190 nan 0.000 0.466 33 V N 4.899 124.806 119.914 -0.012 0.000 2.384 33 V HA 0.412 4.535 4.120 0.004 0.000 0.287 33 V C 0.592 176.755 176.094 0.114 0.000 1.020 33 V CA -0.433 61.882 62.300 0.024 0.000 0.850 33 V CB 1.835 33.614 31.823 -0.074 0.000 0.987 33 V HN 1.047 nan 8.190 nan 0.000 0.436 34 T N 1.964 116.604 114.554 0.144 0.000 2.788 34 T HA 0.371 4.724 4.350 0.004 0.000 0.280 34 T C 1.307 176.136 174.700 0.214 0.000 0.984 34 T CA -0.383 61.806 62.100 0.148 0.000 0.972 34 T CB 1.465 70.395 68.868 0.103 0.000 1.039 34 T HN 0.138 nan 8.240 nan 0.000 0.530 35 V N 1.046 121.051 119.914 0.153 0.000 2.231 35 V HA -0.183 3.940 4.120 0.004 0.000 0.248 35 V C 2.861 179.060 176.094 0.175 0.000 1.054 35 V CA 2.573 64.963 62.300 0.150 0.000 1.015 35 V CB -1.112 30.753 31.823 0.070 0.000 0.638 35 V HN 1.096 nan 8.190 nan 0.000 0.444 36 E N -0.216 120.057 120.200 0.122 0.000 2.085 36 E HA -0.241 4.112 4.350 0.004 0.000 0.194 36 E C 2.149 178.820 176.600 0.118 0.000 0.994 36 E CA 2.010 58.468 56.400 0.097 0.000 0.801 36 E CB -0.240 29.499 29.700 0.066 0.000 0.743 36 E HN 0.631 nan 8.360 nan 0.000 0.453 37 T N 0.472 115.117 114.554 0.151 0.000 2.746 37 T HA -0.187 4.166 4.350 0.004 0.000 0.267 37 T C 1.224 176.057 174.700 0.222 0.000 1.039 37 T CA 1.210 63.406 62.100 0.160 0.000 1.142 37 T CB -0.509 68.457 68.868 0.163 0.000 0.866 37 T HN 0.429 nan 8.240 nan 0.000 0.444 38 W N 1.800 123.163 121.300 0.105 0.000 2.358 38 W HA -0.138 4.524 4.660 0.004 0.000 0.303 38 W C 2.101 178.672 176.519 0.085 0.000 1.208 38 W CA 1.080 58.508 57.345 0.140 0.000 1.274 38 W CB -0.162 29.464 29.460 0.276 0.000 1.138 38 W HN 0.381 nan 8.180 nan 0.000 0.515 39 Q N -0.120 119.753 119.800 0.122 0.000 2.226 39 Q HA -0.238 4.105 4.340 0.004 0.000 0.204 39 Q C 2.116 178.078 176.000 -0.063 0.000 0.975 39 Q CA 1.319 57.123 55.803 0.001 0.000 0.866 39 Q CB -0.461 28.306 28.738 0.049 0.000 0.915 39 Q HN 0.230 nan 8.270 nan 0.000 0.440 40 E N -0.209 119.971 120.200 -0.035 0.000 2.160 40 E HA -0.192 4.160 4.350 0.004 0.000 0.195 40 E C 1.297 177.837 176.600 -0.100 0.000 0.991 40 E CA 1.424 57.797 56.400 -0.045 0.000 0.810 40 E CB 0.045 29.739 29.700 -0.010 0.000 0.742 40 E HN 0.481 nan 8.360 nan 0.000 0.466 41 G N -0.503 108.184 108.800 -0.188 0.000 2.279 41 G HA2 -0.305 3.657 3.960 0.004 0.000 0.223 41 G HA3 -0.305 3.657 3.960 0.004 0.000 0.223 41 G C 1.424 176.187 174.900 -0.229 0.000 1.015 41 G CA 0.738 45.684 45.100 -0.256 0.000 0.621 41 G HN 0.335 nan 8.290 nan 0.000 0.506 42 S N 0.185 115.802 115.700 -0.138 0.000 2.343 42 S HA -0.063 4.409 4.470 0.004 0.000 0.219 42 S C 2.237 176.786 174.600 -0.086 0.000 1.033 42 S CA 1.811 59.957 58.200 -0.089 0.000 1.014 42 S CB -0.303 62.872 63.200 -0.042 0.000 0.915 42 S HN 0.778 nan 8.310 nan 0.000 0.435 43 L N 2.236 123.422 121.223 -0.062 0.000 2.012 43 L HA -0.087 4.255 4.340 0.004 0.000 0.210 43 L C 2.184 179.023 176.870 -0.051 0.000 1.073 43 L CA 1.986 56.838 54.840 0.019 0.000 0.748 43 L CB -0.672 41.480 42.059 0.156 0.000 0.891 43 L HN 0.207 nan 8.230 nan 0.000 0.431 44 K N -0.607 119.557 120.400 -0.394 0.000 2.032 44 K HA -0.197 4.125 4.320 0.004 0.000 0.209 44 K C 1.984 178.449 176.600 -0.225 0.000 1.048 44 K CA 1.554 57.487 56.287 -0.591 0.000 0.927 44 K CB -0.361 31.401 32.500 -1.230 0.000 0.712 44 K HN 0.442 nan 8.250 nan 0.000 0.441 45 A N 0.764 123.463 122.820 -0.202 0.000 2.024 45 A HA -0.163 4.160 4.320 0.004 0.000 0.220 45 A C 2.046 179.579 177.584 -0.085 0.000 1.164 45 A CA 2.172 54.136 52.037 -0.122 0.000 0.643 45 A CB -0.634 18.303 19.000 -0.105 0.000 0.806 45 A HN 0.597 nan 8.150 nan 0.000 0.451 46 S N -1.885 113.781 115.700 -0.057 0.000 2.501 46 S HA 0.043 4.516 4.470 0.004 0.000 0.220 46 S C 0.677 175.254 174.600 -0.038 0.000 0.997 46 S CA 0.205 58.391 58.200 -0.024 0.000 0.919 46 S CB -1.005 62.209 63.200 0.024 0.000 0.778 46 S HN 0.443 nan 8.310 nan 0.000 0.523 47 C N 2.495 121.759 119.300 -0.059 0.000 2.593 47 C HA 0.377 4.840 4.460 0.004 0.000 0.409 47 C C 1.907 176.568 174.990 -0.548 0.000 1.304 47 C CA -0.730 58.121 59.018 -0.278 0.000 2.007 47 C CB 0.156 27.890 27.740 -0.010 0.000 2.614 47 C HN 0.615 nan 8.230 nan 0.000 0.585 48 L N 3.172 123.716 121.223 -1.132 0.000 1.997 48 L HA -0.184 4.158 4.340 0.004 0.000 0.216 48 L C 1.288 177.741 176.870 -0.695 0.000 1.074 48 L CA 2.341 56.649 54.840 -0.887 0.000 0.763 48 L CB -0.579 40.842 42.059 -1.063 0.000 0.890 48 L HN 0.799 nan 8.230 nan 0.000 0.434 49 Y N -0.379 119.754 120.300 -0.280 0.000 2.658 49 Y HA 0.496 5.047 4.550 0.002 0.000 0.276 49 Y C 1.558 177.449 175.900 -0.016 0.000 1.167 49 Y CA -0.263 57.781 58.100 -0.093 0.000 1.230 49 Y CB -0.247 38.195 38.460 -0.030 0.000 1.144 49 Y HN 0.258 nan 8.280 nan 0.000 0.529 50 G N 0.667 109.503 108.800 0.061 0.000 2.203 50 G HA2 -0.281 3.682 3.960 0.004 0.000 0.263 50 G HA3 -0.281 3.682 3.960 0.004 0.000 0.263 50 G C -0.086 175.045 174.900 0.385 0.000 1.012 50 G CA 0.207 45.394 45.100 0.146 0.000 0.749 50 G HN 0.450 nan 8.290 nan 0.000 0.512 51 Q N -1.330 118.698 119.800 0.381 0.000 2.423 51 Q HA 0.750 5.093 4.340 0.004 0.000 0.278 51 Q C -0.016 176.207 176.000 0.370 0.000 1.097 51 Q CA -0.968 55.092 55.803 0.428 0.000 0.809 51 Q CB 2.092 31.012 28.738 0.303 0.000 1.391 51 Q HN 0.253 nan 8.270 nan 0.000 0.428 52 L N 2.209 123.530 121.223 0.164 0.000 2.375 52 L HA 0.600 4.943 4.340 0.004 0.000 0.268 52 L C -2.039 174.992 176.870 0.268 0.000 1.058 52 L CA -2.049 52.855 54.840 0.107 0.000 0.803 52 L CB 0.800 42.618 42.059 -0.401 0.000 1.212 52 L HN 0.420 nan 8.230 nan 0.000 0.451 53 P HA 0.136 nan 4.420 nan 0.000 0.274 53 P C -1.467 175.908 177.300 0.125 0.000 1.231 53 P CA -0.487 62.666 63.100 0.088 0.000 0.790 53 P CB 1.115 32.714 31.700 -0.168 0.000 0.951 54 K N 1.749 122.189 120.400 0.066 0.000 2.221 54 K HA 0.518 4.840 4.320 0.004 0.000 0.258 54 K C -1.794 174.783 176.600 -0.039 0.000 0.944 54 K CA -0.683 55.534 56.287 -0.117 0.000 0.823 54 K CB 0.894 33.375 32.500 -0.032 0.000 1.113 54 K HN 0.353 nan 8.250 nan 0.000 0.431 55 F N 2.561 122.329 119.950 -0.303 0.000 2.556 55 F HA 0.345 4.874 4.527 0.004 0.000 0.314 55 F C -1.248 174.454 175.800 -0.163 0.000 1.106 55 F CA -0.398 57.489 58.000 -0.189 0.000 0.911 55 F CB 2.171 41.053 39.000 -0.197 0.000 1.190 55 F HN 0.517 nan 8.300 nan 0.000 0.448 56 Q N 3.942 123.374 119.800 -0.615 0.000 2.340 56 Q HA 0.295 4.637 4.340 0.004 0.000 0.268 56 Q C -1.780 173.933 176.000 -0.478 0.000 1.031 56 Q CA -0.911 54.656 55.803 -0.393 0.000 0.804 56 Q CB 2.357 30.954 28.738 -0.235 0.000 1.286 56 Q HN 0.484 nan 8.270 nan 0.000 0.448 57 D N 2.062 122.367 120.400 -0.158 0.000 2.408 57 D HA 0.350 4.993 4.640 0.004 0.000 0.261 57 D C 0.645 176.939 176.300 -0.010 0.000 1.190 57 D CA 0.513 54.540 54.000 0.046 0.000 0.910 57 D CB 0.581 41.613 40.800 0.386 0.000 1.097 57 D HN 0.737 nan 8.370 nan 0.000 0.522 58 G N 4.373 113.128 108.800 -0.075 0.000 2.622 58 G HA2 -0.340 3.622 3.960 0.004 0.000 0.307 58 G HA3 -0.340 3.622 3.960 0.004 0.000 0.307 58 G C 0.708 175.578 174.900 -0.050 0.000 1.226 58 G CA 0.429 45.492 45.100 -0.061 0.000 0.997 58 G HN 0.539 nan 8.290 nan 0.000 0.551 59 D N 0.582 120.963 120.400 -0.030 0.000 2.349 59 D HA 0.139 4.782 4.640 0.004 0.000 0.224 59 D C 0.859 177.143 176.300 -0.027 0.000 1.029 59 D CA 0.273 54.257 54.000 -0.026 0.000 0.879 59 D CB 0.220 41.010 40.800 -0.016 0.000 0.906 59 D HN 0.188 nan 8.370 nan 0.000 0.528 60 L N 1.297 122.502 121.223 -0.030 0.000 2.276 60 L HA 0.233 4.576 4.340 0.004 0.000 0.286 60 L C -0.374 176.454 176.870 -0.069 0.000 1.061 60 L CA 0.098 54.912 54.840 -0.043 0.000 0.807 60 L CB 1.533 43.562 42.059 -0.052 0.000 1.177 60 L HN -0.313 nan 8.230 nan 0.000 0.429 61 T N 6.570 121.079 114.554 -0.075 0.000 2.779 61 T HA 0.613 4.965 4.350 0.004 0.000 0.280 61 T C -0.269 174.333 174.700 -0.163 0.000 0.987 61 T CA -0.353 61.669 62.100 -0.131 0.000 0.966 61 T CB 0.748 69.548 68.868 -0.113 0.000 0.933 61 T HN 0.426 nan 8.240 nan 0.000 0.442 62 L N 2.981 124.072 121.223 -0.221 0.000 2.333 62 L HA 0.687 5.030 4.340 0.004 0.000 0.269 62 L C -1.063 175.537 176.870 -0.451 0.000 1.010 62 L CA -1.205 53.516 54.840 -0.198 0.000 0.818 62 L CB 1.517 43.523 42.059 -0.089 0.000 1.306 62 L HN 0.615 nan 8.230 nan 0.000 0.430 63 Y N -0.322 120.019 120.300 0.069 0.000 2.630 63 Y HA 0.537 5.092 4.550 0.008 0.000 0.337 63 Y C -0.655 175.303 175.900 0.098 0.000 1.051 63 Y CA -0.863 57.300 58.100 0.104 0.000 1.121 63 Y CB 1.492 40.045 38.460 0.155 0.000 1.299 63 Y HN 0.434 nan 8.280 nan 0.000 0.498 64 Q N 0.049 119.998 119.800 0.247 0.000 2.375 64 Q HA -0.122 4.221 4.340 0.004 0.000 0.245 64 Q C 0.742 176.735 176.000 -0.012 0.000 1.129 64 Q CA 0.537 56.409 55.803 0.116 0.000 0.513 64 Q CB -0.867 27.940 28.738 0.115 0.000 0.631 64 Q HN 1.012 nan 8.270 nan 0.000 0.320 65 S N 1.607 117.282 115.700 -0.041 0.000 2.374 65 S HA -0.249 4.224 4.470 0.004 0.000 0.227 65 S C 1.131 175.637 174.600 -0.158 0.000 1.037 65 S CA 1.935 60.057 58.200 -0.129 0.000 1.024 65 S CB -0.135 62.998 63.200 -0.111 0.000 0.861 65 S HN 0.666 nan 8.310 nan 0.000 0.456 66 N N 1.046 119.687 118.700 -0.098 0.000 2.331 66 N HA 0.012 4.755 4.740 0.004 0.000 0.180 66 N C 1.663 177.058 175.510 -0.190 0.000 1.019 66 N CA 1.386 54.364 53.050 -0.121 0.000 0.881 66 N CB -0.457 38.007 38.487 -0.038 0.000 0.972 66 N HN 0.397 nan 8.380 nan 0.000 0.435 67 T N 1.027 115.504 114.554 -0.128 0.000 2.708 67 T HA -0.043 4.309 4.350 0.004 0.000 0.266 67 T C 1.876 176.449 174.700 -0.212 0.000 1.037 67 T CA 0.862 62.889 62.100 -0.122 0.000 1.146 67 T CB -0.232 68.616 68.868 -0.033 0.000 0.865 67 T HN 0.176 nan 8.240 nan 0.000 0.435 68 I N 0.706 121.102 120.570 -0.290 0.000 2.179 68 I HA -0.151 4.022 4.170 0.004 0.000 0.242 68 I C 2.318 178.120 176.117 -0.525 0.000 1.088 68 I CA 1.198 62.197 61.300 -0.501 0.000 1.357 68 I CB -0.493 37.075 38.000 -0.721 0.000 1.051 68 I HN 0.184 nan 8.210 nan 0.000 0.409 69 L N 0.259 121.190 121.223 -0.486 0.000 2.012 69 L HA -0.243 4.100 4.340 0.004 0.000 0.210 69 L C 2.859 179.184 176.870 -0.909 0.000 1.073 69 L CA 1.611 56.115 54.840 -0.559 0.000 0.748 69 L CB -0.607 41.219 42.059 -0.389 0.000 0.891 69 L HN 0.186 nan 8.230 nan 0.000 0.431 70 R N -1.243 118.677 120.500 -0.967 0.000 2.105 70 R HA -0.225 4.117 4.340 0.004 0.000 0.239 70 R C 2.313 178.415 176.300 -0.331 0.000 1.135 70 R CA 1.672 57.226 56.100 -0.911 0.000 0.967 70 R CB -0.581 29.459 30.300 -0.432 0.000 0.861 70 R HN 0.418 nan 8.270 nan 0.000 0.442 71 H N 0.924 119.804 119.070 -0.316 0.000 2.326 71 H HA -0.023 4.536 4.556 0.005 0.000 0.301 71 H C 1.900 177.135 175.328 -0.155 0.000 1.081 71 H CA 1.548 57.496 56.048 -0.166 0.000 1.334 71 H CB -0.192 29.476 29.762 -0.157 0.000 1.385 71 H HN 0.044 nan 8.280 nan 0.000 0.504 72 L N -0.492 120.504 121.223 -0.377 0.000 2.083 72 L HA -0.062 4.281 4.340 0.004 0.000 0.209 72 L C 2.830 179.560 176.870 -0.233 0.000 1.083 72 L CA 1.057 55.670 54.840 -0.378 0.000 0.752 72 L CB -0.785 41.011 42.059 -0.438 0.000 0.899 72 L HN 0.508 nan 8.230 nan 0.000 0.433 73 G N -0.312 108.359 108.800 -0.215 0.000 2.446 73 G HA2 -0.294 3.669 3.960 0.004 0.000 0.217 73 G HA3 -0.294 3.669 3.960 0.004 0.000 0.217 73 G C 1.750 176.745 174.900 0.159 0.000 1.168 73 G CA 0.720 45.833 45.100 0.022 0.000 0.771 73 G HN 0.228 nan 8.290 nan 0.000 0.551 74 R N 0.072 120.672 120.500 0.166 0.000 2.073 74 R HA -0.097 4.246 4.340 0.004 0.000 0.234 74 R C 2.989 179.292 176.300 0.005 0.000 1.134 74 R CA 2.073 58.260 56.100 0.145 0.000 0.952 74 R CB -0.438 29.915 30.300 0.088 0.000 0.850 74 R HN 0.525 nan 8.270 nan 0.000 0.433 75 T N -1.774 112.711 114.554 -0.117 0.000 2.985 75 T HA 0.016 4.368 4.350 0.004 0.000 0.266 75 T C 1.696 176.369 174.700 -0.045 0.000 1.076 75 T CA 0.659 62.690 62.100 -0.115 0.000 1.135 75 T CB 0.028 68.748 68.868 -0.247 0.000 0.890 75 T HN 0.181 nan 8.240 nan 0.000 0.480 76 L N 0.656 121.855 121.223 -0.040 0.000 2.640 76 L HA 0.426 4.769 4.340 0.004 0.000 0.230 76 L C 1.575 178.453 176.870 0.013 0.000 1.123 76 L CA 0.123 54.957 54.840 -0.010 0.000 0.900 76 L CB -0.240 41.802 42.059 -0.030 0.000 1.146 76 L HN 0.549 nan 8.230 nan 0.000 0.484 77 G N 1.491 110.312 108.800 0.036 0.000 2.256 77 G HA2 -0.263 3.700 3.960 0.004 0.000 0.272 77 G HA3 -0.263 3.700 3.960 0.004 0.000 0.272 77 G C 0.098 175.033 174.900 0.058 0.000 1.076 77 G CA -0.021 45.110 45.100 0.051 0.000 0.882 77 G HN 0.338 nan 8.290 nan 0.000 0.497 78 L N -0.883 120.403 121.223 0.105 0.000 3.096 78 L HA 0.427 4.770 4.340 0.004 0.000 0.272 78 L C 0.248 177.220 176.870 0.169 0.000 1.311 78 L CA -0.630 54.263 54.840 0.088 0.000 0.943 78 L CB 0.356 42.476 42.059 0.101 0.000 1.348 78 L HN 0.193 nan 8.230 nan 0.000 0.562 79 Y N 1.044 121.386 120.300 0.070 0.000 2.734 79 Y HA 0.513 5.066 4.550 0.004 0.000 0.251 79 Y C 0.810 176.726 175.900 0.026 0.000 1.049 79 Y CA -0.506 57.661 58.100 0.112 0.000 1.103 79 Y CB 0.736 39.301 38.460 0.176 0.000 1.201 79 Y HN 0.327 nan 8.280 nan 0.000 0.618 80 G N 1.555 110.447 108.800 0.154 0.000 2.814 80 G HA2 -0.299 3.663 3.960 0.004 0.000 0.677 80 G HA3 -0.299 3.663 3.960 0.004 0.000 0.677 80 G C 0.745 175.681 174.900 0.059 0.000 1.429 80 G CA -0.096 45.053 45.100 0.082 0.000 0.868 80 G HN 0.486 nan 8.290 nan 0.000 0.553 81 K N -0.295 120.125 120.400 0.034 0.000 2.365 81 K HA 0.217 4.540 4.320 0.004 0.000 0.197 81 K C 0.554 177.163 176.600 0.015 0.000 1.042 81 K CA 1.641 57.941 56.287 0.021 0.000 0.987 81 K CB 0.110 32.620 32.500 0.017 0.000 0.779 81 K HN 0.916 nan 8.250 nan 0.000 0.484 82 D N -1.291 119.117 120.400 0.014 0.000 2.713 82 D HA -0.008 4.635 4.640 0.004 0.000 0.306 82 D C 0.253 176.549 176.300 -0.006 0.000 1.299 82 D CA -0.769 53.231 54.000 -0.000 0.000 0.823 82 D CB 0.575 41.376 40.800 0.002 0.000 1.353 82 D HN -0.103 nan 8.370 nan 0.000 0.447 83 Q N -0.724 119.066 119.800 -0.018 0.000 2.124 83 Q HA -0.218 4.125 4.340 0.004 0.000 0.202 83 Q C 1.821 177.821 176.000 -0.001 0.000 0.977 83 Q CA 1.824 57.612 55.803 -0.024 0.000 0.850 83 Q CB -0.019 28.704 28.738 -0.026 0.000 0.901 83 Q HN 0.600 nan 8.270 nan 0.000 0.429 84 Q N 0.945 120.748 119.800 0.005 0.000 2.050 84 Q HA -0.222 4.120 4.340 0.004 0.000 0.202 84 Q C 1.699 177.713 176.000 0.024 0.000 0.980 84 Q CA 1.400 57.210 55.803 0.012 0.000 0.840 84 Q CB 0.123 28.867 28.738 0.009 0.000 0.898 84 Q HN 0.388 nan 8.270 nan 0.000 0.424 85 E N -0.268 119.949 120.200 0.028 0.000 2.106 85 E HA -0.175 4.177 4.350 0.004 0.000 0.192 85 E C 1.924 178.571 176.600 0.079 0.000 0.984 85 E CA 0.724 57.149 56.400 0.041 0.000 0.806 85 E CB -0.101 29.621 29.700 0.038 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.458 86 A N 1.585 124.463 122.820 0.096 0.000 1.908 86 A HA -0.181 4.141 4.320 0.004 0.000 0.218 86 A C 2.391 180.101 177.584 0.210 0.000 1.181 86 A CA 1.812 53.969 52.037 0.199 0.000 0.627 86 A CB -0.593 18.398 19.000 -0.014 0.000 0.818 86 A HN 0.305 nan 8.150 nan 0.000 0.445 87 A N -0.293 122.589 122.820 0.103 0.000 1.902 87 A HA -0.035 4.287 4.320 0.004 0.000 0.217 87 A C 2.173 179.803 177.584 0.077 0.000 1.181 87 A CA 1.491 53.581 52.037 0.089 0.000 0.623 87 A CB -0.588 18.441 19.000 0.048 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.559 120.695 121.223 0.052 0.000 2.046 88 L HA -0.159 4.183 4.340 0.004 0.000 0.208 88 L C 2.536 179.407 176.870 0.002 0.000 1.077 88 L CA 1.033 55.887 54.840 0.022 0.000 0.747 88 L CB -0.691 41.374 42.059 0.010 0.000 0.896 88 L HN 0.240 nan 8.230 nan 0.000 0.432 89 V N -0.002 119.912 119.914 -0.000 0.000 2.282 89 V HA -0.341 3.782 4.120 0.004 0.000 0.249 89 V C 2.200 178.223 176.094 -0.117 0.000 1.057 89 V CA 2.085 64.301 62.300 -0.139 0.000 1.032 89 V CB -0.547 31.160 31.823 -0.194 0.000 0.645 89 V HN 0.460 nan 8.190 nan 0.000 0.447 90 D N -0.740 119.712 120.400 0.087 0.000 2.123 90 D HA -0.225 4.418 4.640 0.004 0.000 0.196 90 D C 2.058 178.407 176.300 0.081 0.000 0.992 90 D CA 1.732 55.824 54.000 0.153 0.000 0.833 90 D CB -0.269 40.662 40.800 0.219 0.000 0.954 90 D HN 0.424 nan 8.370 nan 0.000 0.455 91 M N 0.364 119.997 119.600 0.054 0.000 2.117 91 M HA -0.166 4.316 4.480 0.004 0.000 0.262 91 M C 1.960 178.284 176.300 0.040 0.000 1.065 91 M CA 1.174 56.496 55.300 0.037 0.000 1.114 91 M CB 0.132 32.742 32.600 0.015 0.000 1.361 91 M HN -0.153 nan 8.290 nan 0.000 0.408 92 V N 0.705 120.635 119.914 0.026 0.000 2.358 92 V HA -0.260 3.863 4.120 0.004 0.000 0.246 92 V C 1.989 178.136 176.094 0.088 0.000 1.047 92 V CA 2.210 64.558 62.300 0.081 0.000 1.035 92 V CB -1.090 30.737 31.823 0.007 0.000 0.658 92 V HN 0.575 nan 8.190 nan 0.000 0.452 93 N N 0.232 118.936 118.700 0.006 0.000 2.188 93 N HA -0.168 4.575 4.740 0.004 0.000 0.184 93 N C 1.458 177.025 175.510 0.096 0.000 1.018 93 N CA 1.396 54.470 53.050 0.039 0.000 0.858 93 N CB -0.142 38.415 38.487 0.115 0.000 0.989 93 N HN 0.410 nan 8.380 nan 0.000 0.426 94 D N -0.955 119.504 120.400 0.099 0.000 2.144 94 D HA -0.034 4.609 4.640 0.004 0.000 0.200 94 D C 1.830 178.193 176.300 0.106 0.000 0.978 94 D CA 1.158 55.214 54.000 0.093 0.000 0.833 94 D CB -0.738 40.108 40.800 0.076 0.000 0.961 94 D HN 0.428 nan 8.370 nan 0.000 0.470 95 G N 0.493 109.375 108.800 0.136 0.000 2.408 95 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 95 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 95 G C 1.843 176.938 174.900 0.325 0.000 1.150 95 G CA 0.546 45.765 45.100 0.198 0.000 0.776 95 G HN 0.220 nan 8.290 nan 0.000 0.542 96 V N 0.982 121.043 119.914 0.245 0.000 2.295 96 V HA -0.173 3.950 4.120 0.004 0.000 0.246 96 V C 2.697 178.841 176.094 0.085 0.000 1.049 96 V CA 2.362 64.689 62.300 0.045 0.000 1.024 96 V CB -0.278 31.492 31.823 -0.088 0.000 0.648 96 V HN 0.511 nan 8.190 nan 0.000 0.447 97 E N 0.630 120.887 120.200 0.095 0.000 2.077 97 E HA -0.230 4.123 4.350 0.004 0.000 0.193 97 E C 1.760 178.429 176.600 0.115 0.000 0.989 97 E CA 1.753 58.210 56.400 0.094 0.000 0.800 97 E CB -0.408 29.340 29.700 0.081 0.000 0.746 97 E HN 0.587 nan 8.360 nan 0.000 0.452 98 D N -0.142 120.329 120.400 0.118 0.000 2.104 98 D HA -0.163 4.479 4.640 0.004 0.000 0.194 98 D C 1.882 178.273 176.300 0.150 0.000 0.994 98 D CA 1.167 55.236 54.000 0.116 0.000 0.830 98 D CB -0.403 40.453 40.800 0.092 0.000 0.959 98 D HN 0.240 nan 8.370 nan 0.000 0.452 99 L N 0.879 122.204 121.223 0.170 0.000 2.093 99 L HA -0.044 4.299 4.340 0.004 0.000 0.208 99 L C 2.226 179.278 176.870 0.304 0.000 1.085 99 L CA 1.458 56.423 54.840 0.208 0.000 0.755 99 L CB -0.415 41.740 42.059 0.160 0.000 0.904 99 L HN -0.126 nan 8.230 nan 0.000 0.435 100 R N -1.249 119.395 120.500 0.240 0.000 2.091 100 R HA -0.237 4.106 4.340 0.004 0.000 0.238 100 R C 2.550 179.038 176.300 0.312 0.000 1.136 100 R CA 1.892 58.156 56.100 0.273 0.000 0.959 100 R CB -0.955 29.445 30.300 0.166 0.000 0.856 100 R HN 0.613 nan 8.270 nan 0.000 0.437 101 C N 1.136 120.574 119.300 0.229 0.000 2.393 101 C HA -0.136 4.327 4.460 0.004 0.000 0.276 101 C C 2.385 177.520 174.990 0.240 0.000 1.215 101 C CA 1.469 60.605 59.018 0.198 0.000 1.743 101 C CB -0.699 27.127 27.740 0.143 0.000 2.044 101 C HN 0.521 nan 8.230 nan 0.000 0.464 102 K N -1.102 119.469 120.400 0.285 0.000 2.063 102 K HA -0.211 4.112 4.320 0.004 0.000 0.208 102 K C 1.962 178.809 176.600 0.411 0.000 1.048 102 K CA 2.136 58.635 56.287 0.353 0.000 0.928 102 K CB -0.618 32.120 32.500 0.396 0.000 0.713 102 K HN 0.753 nan 8.250 nan 0.000 0.442 103 Y N 1.863 122.366 120.300 0.340 0.000 2.081 103 Y HA -0.263 4.291 4.550 0.005 0.000 0.280 103 Y C 1.929 177.857 175.900 0.047 0.000 1.163 103 Y CA 1.567 59.737 58.100 0.116 0.000 1.135 103 Y CB -0.236 38.340 38.460 0.195 0.000 0.970 103 Y HN -0.051 nan 8.280 nan 0.000 0.498 104 I N -0.849 119.848 120.570 0.212 0.000 2.226 104 I HA -0.332 3.841 4.170 0.004 0.000 0.245 104 I C 2.809 179.022 176.117 0.160 0.000 1.100 104 I CA 1.672 63.100 61.300 0.214 0.000 1.374 104 I CB -0.682 37.486 38.000 0.281 0.000 1.057 104 I HN 0.280 nan 8.210 nan 0.000 0.413 105 S N 1.049 116.823 115.700 0.122 0.000 2.370 105 S HA -0.215 4.257 4.470 0.004 0.000 0.226 105 S C 2.056 176.677 174.600 0.034 0.000 1.033 105 S CA 1.556 59.815 58.200 0.097 0.000 1.011 105 S CB -0.389 62.875 63.200 0.107 0.000 0.852 105 S HN 0.349 nan 8.310 nan 0.000 0.457 106 L N 1.704 122.890 121.223 -0.060 0.000 1.989 106 L HA -0.045 4.298 4.340 0.004 0.000 0.211 106 L C 2.138 178.925 176.870 -0.139 0.000 1.071 106 L CA 1.853 56.596 54.840 -0.163 0.000 0.749 106 L CB -0.651 41.130 42.059 -0.464 0.000 0.890 106 L HN 0.322 nan 8.230 nan 0.000 0.431 107 I N -1.102 119.296 120.570 -0.286 0.000 2.179 107 I HA -0.302 3.871 4.170 0.004 0.000 0.242 107 I C 2.328 178.229 176.117 -0.361 0.000 1.088 107 I CA 1.796 62.862 61.300 -0.391 0.000 1.357 107 I CB -1.206 36.354 38.000 -0.733 0.000 1.051 107 I HN 0.330 nan 8.210 nan 0.000 0.409 108 Y N 0.367 120.597 120.300 -0.116 0.000 2.509 108 Y HA -0.048 4.505 4.550 0.005 0.000 0.270 108 Y C 2.455 178.328 175.900 -0.045 0.000 1.103 108 Y CA 1.180 59.231 58.100 -0.083 0.000 1.278 108 Y CB -0.008 38.410 38.460 -0.070 0.000 1.087 108 Y HN 0.267 nan 8.280 nan 0.000 0.542 109 T N -4.690 109.927 114.554 0.106 0.000 2.958 109 T HA 0.192 4.545 4.350 0.004 0.000 0.256 109 T C 0.668 175.396 174.700 0.047 0.000 0.983 109 T CA 0.325 62.469 62.100 0.073 0.000 0.924 109 T CB -0.013 68.898 68.868 0.071 0.000 1.136 109 T HN 0.047 nan 8.240 nan 0.000 0.506 110 N N -0.130 118.593 118.700 0.038 0.000 2.453 110 N HA 0.249 4.992 4.740 0.004 0.000 0.267 110 N C -0.121 175.395 175.510 0.009 0.000 1.482 110 N CA -0.481 52.584 53.050 0.025 0.000 0.841 110 N CB -0.048 38.451 38.487 0.020 0.000 1.408 110 N HN 0.279 nan 8.380 nan 0.000 0.490 111 Y N 1.087 121.326 120.300 -0.102 0.000 2.114 111 Y HA -0.130 4.422 4.550 0.003 0.000 0.284 111 Y C 1.682 177.531 175.900 -0.084 0.000 1.143 111 Y CA 2.068 60.088 58.100 -0.133 0.000 1.135 111 Y CB 0.321 38.676 38.460 -0.175 0.000 0.980 111 Y HN 0.129 nan 8.280 nan 0.000 0.499 112 E N 0.241 120.479 120.200 0.063 0.000 2.017 112 E HA -0.189 4.164 4.350 0.004 0.000 0.193 112 E C 2.318 178.882 176.600 -0.061 0.000 0.997 112 E CA 1.688 58.090 56.400 0.004 0.000 0.804 112 E CB -0.720 29.008 29.700 0.047 0.000 0.757 112 E HN 0.523 nan 8.360 nan 0.000 0.448 113 A N -0.007 122.793 122.820 -0.034 0.000 1.970 113 A HA 0.093 4.416 4.320 0.004 0.000 0.216 113 A C 2.249 179.808 177.584 -0.041 0.000 1.170 113 A CA 1.439 53.459 52.037 -0.029 0.000 0.645 113 A CB -0.552 18.444 19.000 -0.006 0.000 0.816 113 A HN 0.317 nan 8.150 nan 0.000 0.447 114 G N -0.870 107.893 108.800 -0.062 0.000 2.887 114 G HA2 0.011 3.974 3.960 0.004 0.000 0.211 114 G HA3 0.011 3.974 3.960 0.004 0.000 0.211 114 G C 1.398 176.266 174.900 -0.053 0.000 1.152 114 G CA 0.680 45.759 45.100 -0.035 0.000 0.769 114 G HN 0.515 nan 8.290 nan 0.000 0.541 115 K N 0.822 121.112 120.400 -0.185 0.000 2.057 115 K HA -0.127 4.195 4.320 0.004 0.000 0.207 115 K C 1.783 178.354 176.600 -0.048 0.000 1.049 115 K CA 1.636 57.785 56.287 -0.230 0.000 0.931 115 K CB -0.056 32.133 32.500 -0.518 0.000 0.714 115 K HN 0.076 nan 8.250 nan 0.000 0.440 116 D N 1.208 121.580 120.400 -0.046 0.000 2.092 116 D HA -0.177 4.466 4.640 0.004 0.000 0.193 116 D C 1.623 177.947 176.300 0.040 0.000 0.994 116 D CA 1.275 55.275 54.000 -0.000 0.000 0.828 116 D CB -0.415 40.379 40.800 -0.010 0.000 0.963 116 D HN 0.287 nan 8.370 nan 0.000 0.450 117 D N -0.356 120.071 120.400 0.044 0.000 2.123 117 D HA -0.172 4.471 4.640 0.004 0.000 0.196 117 D C 1.995 178.345 176.300 0.083 0.000 0.992 117 D CA 0.651 54.683 54.000 0.052 0.000 0.833 117 D CB -0.502 40.326 40.800 0.048 0.000 0.954 117 D HN 0.290 nan 8.370 nan 0.000 0.455 118 Y N 1.569 121.870 120.300 0.002 0.000 2.145 118 Y HA -0.239 4.313 4.550 0.004 0.000 0.286 118 Y C 2.316 178.252 175.900 0.061 0.000 1.145 118 Y CA 1.262 59.383 58.100 0.036 0.000 1.148 118 Y CB -0.306 38.170 38.460 0.025 0.000 0.981 118 Y HN -0.209 nan 8.280 nan 0.000 0.507 119 V N 0.613 120.685 119.914 0.263 0.000 2.407 119 V HA -0.299 3.824 4.120 0.004 0.000 0.248 119 V C 2.345 178.487 176.094 0.081 0.000 1.055 119 V CA 2.216 64.630 62.300 0.190 0.000 1.049 119 V CB -0.687 31.230 31.823 0.156 0.000 0.662 119 V HN 0.326 nan 8.190 nan 0.000 0.455 120 K N 0.404 120.834 120.400 0.050 0.000 2.103 120 K HA -0.174 4.149 4.320 0.004 0.000 0.207 120 K C 2.040 178.638 176.600 -0.003 0.000 1.048 120 K CA 1.649 57.949 56.287 0.023 0.000 0.930 120 K CB -0.263 32.247 32.500 0.018 0.000 0.716 120 K HN 0.463 nan 8.250 nan 0.000 0.444 121 A N 0.564 123.357 122.820 -0.045 0.000 2.072 121 A HA -0.016 4.306 4.320 0.004 0.000 0.216 121 A C 1.842 179.359 177.584 -0.111 0.000 1.156 121 A CA 0.401 52.385 52.037 -0.089 0.000 0.701 121 A CB -0.325 18.593 19.000 -0.137 0.000 0.816 121 A HN 0.335 nan 8.150 nan 0.000 0.458 122 L N 0.717 121.871 121.223 -0.115 0.000 2.013 122 L HA -0.104 4.239 4.340 0.004 0.000 0.212 122 L C -0.735 176.140 176.870 0.009 0.000 1.073 122 L CA 2.512 57.301 54.840 -0.085 0.000 0.753 122 L CB -1.232 40.853 42.059 0.043 0.000 0.890 122 L HN 0.155 nan 8.230 nan 0.000 0.432 123 P HA -0.128 nan 4.420 nan 0.000 0.216 123 P C 1.561 178.947 177.300 0.143 0.000 1.153 123 P CA 1.885 65.126 63.100 0.235 0.000 0.858 123 P CB -0.391 31.428 31.700 0.197 0.000 0.789 124 G N -0.633 108.194 108.800 0.046 0.000 2.471 124 G HA2 -0.222 3.740 3.960 0.004 0.000 0.219 124 G HA3 -0.222 3.740 3.960 0.004 0.000 0.219 124 G C 1.483 176.335 174.900 -0.080 0.000 1.125 124 G CA 0.483 45.576 45.100 -0.012 0.000 0.775 124 G HN 0.234 nan 8.290 nan 0.000 0.548 125 Q N -0.221 119.524 119.800 -0.092 0.000 2.245 125 Q HA 0.191 4.533 4.340 0.004 0.000 0.201 125 Q C 2.558 178.492 176.000 -0.111 0.000 0.955 125 Q CA 0.469 56.205 55.803 -0.112 0.000 0.870 125 Q CB -0.026 28.638 28.738 -0.123 0.000 0.945 125 Q HN 0.502 nan 8.270 nan 0.000 0.461 126 L N 0.055 121.184 121.223 -0.156 0.000 2.298 126 L HA 0.034 4.377 4.340 0.004 0.000 0.209 126 L C 2.423 179.010 176.870 -0.471 0.000 1.084 126 L CA 0.338 55.043 54.840 -0.226 0.000 0.816 126 L CB -0.257 41.580 42.059 -0.371 0.000 0.967 126 L HN 0.106 nan 8.230 nan 0.000 0.460 127 K N 0.985 121.082 120.400 -0.506 0.000 2.089 127 K HA -0.210 4.112 4.320 0.004 0.000 0.210 127 K C -0.568 175.817 176.600 -0.359 0.000 1.048 127 K CA 1.752 57.784 56.287 -0.426 0.000 0.926 127 K CB -0.741 31.701 32.500 -0.096 0.000 0.714 127 K HN 0.163 nan 8.250 nan 0.000 0.448 128 P HA -0.140 nan 4.420 nan 0.000 0.218 128 P C 0.699 177.656 177.300 -0.571 0.000 1.148 128 P CA 1.278 64.058 63.100 -0.534 0.000 0.822 128 P CB -0.024 31.229 31.700 -0.745 0.000 0.784 129 F N -0.404 119.392 119.950 -0.257 0.000 2.206 129 F HA -0.069 4.460 4.527 0.004 0.000 0.298 129 F C 2.437 178.066 175.800 -0.286 0.000 1.090 129 F CA 0.980 58.817 58.000 -0.272 0.000 1.323 129 F CB -1.270 37.554 39.000 -0.293 0.000 1.028 129 F HN -0.070 nan 8.300 nan 0.000 0.492 130 E N 0.458 120.555 120.200 -0.171 0.000 2.085 130 E HA -0.167 4.185 4.350 0.004 0.000 0.194 130 E C 2.049 178.593 176.600 -0.092 0.000 0.994 130 E CA 2.172 58.491 56.400 -0.134 0.000 0.801 130 E CB -0.519 29.104 29.700 -0.128 0.000 0.743 130 E HN 0.245 nan 8.360 nan 0.000 0.453 131 T N 0.707 115.190 114.554 -0.119 0.000 2.746 131 T HA -0.098 4.255 4.350 0.004 0.000 0.267 131 T C 1.847 176.492 174.700 -0.092 0.000 1.039 131 T CA 1.330 63.374 62.100 -0.093 0.000 1.142 131 T CB -0.289 68.512 68.868 -0.113 0.000 0.866 131 T HN 0.113 nan 8.240 nan 0.000 0.444 132 L N 0.409 121.562 121.223 -0.117 0.000 2.042 132 L HA -0.078 4.265 4.340 0.004 0.000 0.210 132 L C 2.512 179.334 176.870 -0.080 0.000 1.076 132 L CA 1.176 55.962 54.840 -0.091 0.000 0.749 132 L CB -0.611 41.400 42.059 -0.081 0.000 0.893 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 L N -0.474 120.687 121.223 -0.103 0.000 2.046 133 L HA -0.222 4.120 4.340 0.004 0.000 0.208 133 L C 2.882 179.716 176.870 -0.061 0.000 1.077 133 L CA 1.657 56.432 54.840 -0.107 0.000 0.747 133 L CB -0.614 41.352 42.059 -0.155 0.000 0.896 133 L HN 0.438 nan 8.230 nan 0.000 0.432 134 S N -0.833 114.837 115.700 -0.049 0.000 2.442 134 S HA -0.245 4.227 4.470 0.004 0.000 0.236 134 S C 1.662 176.245 174.600 -0.027 0.000 1.007 134 S CA 1.060 59.243 58.200 -0.029 0.000 0.965 134 S CB -0.284 62.904 63.200 -0.020 0.000 0.773 134 S HN 0.541 nan 8.310 nan 0.000 0.504 135 Q N 0.625 120.404 119.800 -0.034 0.000 2.319 135 Q HA 0.314 4.657 4.340 0.004 0.000 0.202 135 Q C -0.308 175.679 176.000 -0.021 0.000 0.896 135 Q CA -0.141 55.645 55.803 -0.027 0.000 0.942 135 Q CB 0.145 28.863 28.738 -0.033 0.000 1.083 135 Q HN 0.502 nan 8.270 nan 0.000 0.510 136 N N 0.904 119.591 118.700 -0.022 0.000 2.623 136 N HA 0.028 4.771 4.740 0.004 0.000 0.256 136 N C -0.951 174.553 175.510 -0.010 0.000 1.045 136 N CA -0.101 52.943 53.050 -0.010 0.000 0.863 136 N CB 0.464 38.948 38.487 -0.005 0.000 1.182 136 N HN -0.082 nan 8.380 nan 0.000 0.523 137 Q N 2.135 121.932 119.800 -0.006 0.000 2.457 137 Q HA -0.187 4.156 4.340 0.004 0.000 0.283 137 Q C 0.681 176.671 176.000 -0.017 0.000 1.234 137 Q CA 1.198 56.996 55.803 -0.009 0.000 0.877 137 Q CB -2.112 26.622 28.738 -0.007 0.000 1.250 137 Q HN 1.099 nan 8.270 nan 0.000 0.481 138 G N -1.093 107.697 108.800 -0.016 0.000 2.258 138 G HA2 -0.123 3.839 3.960 0.004 0.000 0.274 138 G HA3 -0.123 3.839 3.960 0.004 0.000 0.274 138 G C 0.906 175.794 174.900 -0.020 0.000 1.021 138 G CA 1.168 46.258 45.100 -0.016 0.000 0.798 138 G HN 1.726 nan 8.290 nan 0.000 0.507 139 G N -1.158 107.625 108.800 -0.028 0.000 2.153 139 G HA2 -0.316 3.647 3.960 0.004 0.000 0.252 139 G HA3 -0.316 3.647 3.960 0.004 0.000 0.252 139 G C 0.885 175.767 174.900 -0.031 0.000 0.994 139 G CA 1.344 46.424 45.100 -0.033 0.000 0.698 139 G HN 0.947 nan 8.290 nan 0.000 0.521 140 K N -0.284 120.085 120.400 -0.051 0.000 2.393 140 K HA 0.157 4.480 4.320 0.004 0.000 0.193 140 K C 2.177 178.672 176.600 -0.175 0.000 1.026 140 K CA 1.193 57.432 56.287 -0.081 0.000 1.064 140 K CB 0.268 32.730 32.500 -0.062 0.000 0.833 140 K HN 0.618 nan 8.250 nan 0.000 0.521 141 T N -1.895 112.534 114.554 -0.209 0.000 2.709 141 T HA 0.296 4.649 4.350 0.004 0.000 0.174 141 T C 0.183 174.432 174.700 -0.752 0.000 0.774 141 T CA -0.317 61.496 62.100 -0.477 0.000 1.309 141 T CB -0.004 68.763 68.868 -0.168 0.000 2.586 141 T HN -0.124 nan 8.240 nan 0.000 0.401 142 F N -0.942 119.051 119.950 0.072 0.000 2.679 142 F HA 0.666 5.196 4.527 0.004 0.000 0.341 142 F C 1.058 176.904 175.800 0.076 0.000 1.095 142 F CA -1.424 56.648 58.000 0.119 0.000 1.004 142 F CB 0.947 39.955 39.000 0.012 0.000 1.388 142 F HN 0.174 nan 8.300 nan 0.000 0.505 143 I N 0.464 121.200 120.570 0.277 0.000 2.394 143 I HA 0.036 4.209 4.170 0.004 0.000 0.251 143 I C 0.004 176.133 176.117 0.021 0.000 1.136 143 I CA 1.305 62.619 61.300 0.024 0.000 1.425 143 I CB 0.057 38.024 38.000 -0.056 0.000 1.079 143 I HN 0.095 nan 8.210 nan 0.000 0.425 144 V N 1.020 120.964 119.914 0.050 0.000 2.577 144 V HA 0.720 4.842 4.120 0.004 0.000 0.303 144 V C 0.405 176.539 176.094 0.066 0.000 1.042 144 V CA -0.299 62.016 62.300 0.026 0.000 0.872 144 V CB 0.556 32.365 31.823 -0.023 0.000 0.998 144 V HN 0.596 nan 8.190 nan 0.000 0.423 145 G N 4.737 113.576 108.800 0.065 0.000 2.601 145 G HA2 -0.200 3.763 3.960 0.004 0.000 0.252 145 G HA3 -0.200 3.763 3.960 0.004 0.000 0.252 145 G C 0.010 175.001 174.900 0.151 0.000 1.294 145 G CA 0.415 45.561 45.100 0.076 0.000 0.912 145 G HN 0.676 nan 8.290 nan 0.000 0.574 146 D N 1.248 121.736 120.400 0.146 0.000 2.363 146 D HA 0.216 4.859 4.640 0.004 0.000 0.214 146 D C 1.060 177.533 176.300 0.289 0.000 1.093 146 D CA 0.709 54.845 54.000 0.227 0.000 0.837 146 D CB 0.544 41.419 40.800 0.126 0.000 0.948 146 D HN 0.507 nan 8.370 nan 0.000 0.507 147 Q N 0.155 119.991 119.800 0.060 0.000 2.423 147 Q HA 0.422 4.765 4.340 0.004 0.000 0.278 147 Q C -0.502 174.993 176.000 -0.840 0.000 1.097 147 Q CA -0.901 54.696 55.803 -0.342 0.000 0.809 147 Q CB 3.019 31.650 28.738 -0.178 0.000 1.391 147 Q HN 0.068 nan 8.270 nan 0.000 0.428 148 I N 1.559 121.305 120.570 -1.374 0.000 2.754 148 I HA 0.058 4.231 4.170 0.004 0.000 0.285 148 I C -0.159 175.655 176.117 -0.505 0.000 1.166 148 I CA 0.661 61.236 61.300 -1.209 0.000 1.417 148 I CB 0.576 37.986 38.000 -0.983 0.000 1.382 148 I HN 0.771 nan 8.210 nan 0.000 0.588 149 S N 4.875 120.342 115.700 -0.387 0.000 2.661 149 S HA 0.346 4.819 4.470 0.004 0.000 0.285 149 S C 0.516 174.995 174.600 -0.202 0.000 1.138 149 S CA -0.694 57.352 58.200 -0.257 0.000 0.855 149 S CB 1.130 64.119 63.200 -0.353 0.000 1.136 149 S HN 0.643 nan 8.310 nan 0.000 0.484 150 F N 0.143 120.035 119.950 -0.097 0.000 2.250 150 F HA 0.188 4.718 4.527 0.004 0.000 0.301 150 F C 2.164 177.941 175.800 -0.039 0.000 1.077 150 F CA 0.781 58.770 58.000 -0.017 0.000 1.348 150 F CB -1.052 37.839 39.000 -0.182 0.000 1.040 150 F HN 0.646 nan 8.300 nan 0.000 0.509 151 A N 0.686 123.008 122.820 -0.831 0.000 2.015 151 A HA -0.148 4.174 4.320 0.004 0.000 0.219 151 A C 2.023 179.478 177.584 -0.215 0.000 1.163 151 A CA 1.667 53.407 52.037 -0.495 0.000 0.646 151 A CB -0.913 17.738 19.000 -0.582 0.000 0.806 151 A HN 0.474 nan 8.150 nan 0.000 0.448 152 D N -0.989 119.277 120.400 -0.223 0.000 2.097 152 D HA -0.170 4.472 4.640 0.004 0.000 0.195 152 D C 1.654 177.850 176.300 -0.173 0.000 0.989 152 D CA 1.538 55.455 54.000 -0.139 0.000 0.827 152 D CB -0.299 40.343 40.800 -0.263 0.000 0.966 152 D HN 0.599 nan 8.370 nan 0.000 0.456 153 Y N 1.141 121.409 120.300 -0.053 0.000 2.181 153 Y HA -0.158 4.394 4.550 0.004 0.000 0.288 153 Y C 2.313 178.188 175.900 -0.043 0.000 1.146 153 Y CA 0.909 58.974 58.100 -0.057 0.000 1.164 153 Y CB -0.660 37.750 38.460 -0.084 0.000 0.982 153 Y HN -0.046 nan 8.280 nan 0.000 0.515 154 N N 0.413 119.177 118.700 0.107 0.000 2.106 154 N HA -0.151 4.592 4.740 0.004 0.000 0.188 154 N C 1.827 177.316 175.510 -0.035 0.000 1.029 154 N CA 0.976 54.049 53.050 0.038 0.000 0.848 154 N CB -0.523 37.993 38.487 0.047 0.000 1.007 154 N HN 0.288 nan 8.380 nan 0.000 0.423 155 L N 0.434 121.604 121.223 -0.088 0.000 2.012 155 L HA -0.057 4.286 4.340 0.004 0.000 0.210 155 L C 2.123 178.959 176.870 -0.057 0.000 1.073 155 L CA 1.369 56.097 54.840 -0.186 0.000 0.748 155 L CB -1.108 40.799 42.059 -0.255 0.000 0.891 155 L HN 0.271 nan 8.230 nan 0.000 0.431 156 L N -0.060 121.190 121.223 0.045 0.000 1.989 156 L HA -0.258 4.085 4.340 0.004 0.000 0.211 156 L C 2.215 179.112 176.870 0.045 0.000 1.071 156 L CA 2.408 57.283 54.840 0.058 0.000 0.749 156 L CB -1.152 40.903 42.059 -0.007 0.000 0.890 156 L HN 0.533 nan 8.230 nan 0.000 0.431 157 D N -0.990 119.441 120.400 0.051 0.000 2.104 157 D HA -0.266 4.377 4.640 0.004 0.000 0.194 157 D C 2.202 178.514 176.300 0.021 0.000 0.994 157 D CA 1.692 55.731 54.000 0.065 0.000 0.830 157 D CB -0.253 40.588 40.800 0.069 0.000 0.959 157 D HN 0.319 nan 8.370 nan 0.000 0.452 158 L N 0.027 121.240 121.223 -0.017 0.000 2.043 158 L HA -0.144 4.198 4.340 0.004 0.000 0.212 158 L C 2.227 179.145 176.870 0.081 0.000 1.075 158 L CA 1.559 56.393 54.840 -0.011 0.000 0.752 158 L CB -0.395 41.596 42.059 -0.114 0.000 0.891 158 L HN 0.214 nan 8.230 nan 0.000 0.432 159 L N -1.724 119.511 121.223 0.020 0.000 2.072 159 L HA -0.196 4.147 4.340 0.004 0.000 0.205 159 L C 2.465 179.400 176.870 0.107 0.000 1.079 159 L CA 0.970 55.847 54.840 0.062 0.000 0.752 159 L CB -0.550 41.535 42.059 0.042 0.000 0.906 159 L HN 0.279 nan 8.230 nan 0.000 0.436 160 L N 0.370 121.643 121.223 0.084 0.000 2.012 160 L HA -0.254 4.088 4.340 0.004 0.000 0.210 160 L C 2.603 179.516 176.870 0.071 0.000 1.073 160 L CA 1.767 56.662 54.840 0.093 0.000 0.748 160 L CB -0.618 41.511 42.059 0.117 0.000 0.891 160 L HN 0.356 nan 8.230 nan 0.000 0.431 161 I N -3.207 117.364 120.570 0.002 0.000 2.394 161 I HA -0.236 3.936 4.170 0.004 0.000 0.251 161 I C 2.207 178.243 176.117 -0.135 0.000 1.136 161 I CA 1.451 62.683 61.300 -0.113 0.000 1.425 161 I CB -0.656 37.138 38.000 -0.343 0.000 1.079 161 I HN 0.213 nan 8.210 nan 0.000 0.425 162 H N 1.459 120.517 119.070 -0.021 0.000 2.423 162 H HA -0.014 4.544 4.556 0.004 0.000 0.297 162 H C 2.078 177.478 175.328 0.120 0.000 1.075 162 H CA 1.690 57.794 56.048 0.093 0.000 1.342 162 H CB 0.012 29.835 29.762 0.101 0.000 1.395 162 H HN 0.474 nan 8.280 nan 0.000 0.530 163 E N -0.044 120.262 120.200 0.178 0.000 2.150 163 E HA -0.116 4.237 4.350 0.004 0.000 0.193 163 E C 2.053 178.721 176.600 0.114 0.000 0.985 163 E CA 1.033 57.518 56.400 0.141 0.000 0.814 163 E CB 0.155 29.925 29.700 0.117 0.000 0.752 163 E HN 0.266 nan 8.360 nan 0.000 0.466 164 V N 1.235 121.206 119.914 0.096 0.000 2.323 164 V HA -0.218 3.905 4.120 0.004 0.000 0.244 164 V C 2.267 178.421 176.094 0.100 0.000 1.041 164 V CA 1.156 63.506 62.300 0.083 0.000 1.025 164 V CB -0.333 31.528 31.823 0.064 0.000 0.656 164 V HN 0.204 nan 8.190 nan 0.000 0.451 165 L N 0.504 121.800 121.223 0.122 0.000 2.046 165 L HA 0.086 4.429 4.340 0.004 0.000 0.208 165 L C 1.301 178.259 176.870 0.146 0.000 1.077 165 L CA 2.208 57.137 54.840 0.148 0.000 0.747 165 L CB -0.350 41.812 42.059 0.171 0.000 0.896 165 L HN 0.273 nan 8.230 nan 0.000 0.432 166 A N -0.771 122.149 122.820 0.167 0.000 3.082 166 A HA 0.568 4.891 4.320 0.004 0.000 0.328 166 A C -2.546 175.121 177.584 0.139 0.000 1.089 166 A CA -1.091 51.043 52.037 0.162 0.000 0.802 166 A CB -0.288 18.845 19.000 0.222 0.000 1.138 166 A HN 0.074 nan 8.150 nan 0.000 0.474 167 P HA 0.272 nan 4.420 nan 0.000 0.262 167 P C 1.214 178.565 177.300 0.084 0.000 1.182 167 P CA 2.258 65.412 63.100 0.090 0.000 0.761 167 P CB 0.764 32.505 31.700 0.069 0.000 0.795 168 G N 2.231 111.082 108.800 0.084 0.000 2.175 168 G HA2 -0.346 3.617 3.960 0.004 0.000 0.244 168 G HA3 -0.346 3.617 3.960 0.004 0.000 0.244 168 G C 1.131 176.085 174.900 0.090 0.000 0.982 168 G CA 0.115 45.257 45.100 0.070 0.000 0.641 168 G HN 0.696 nan 8.290 nan 0.000 0.527 169 C N -0.081 119.299 119.300 0.133 0.000 2.422 169 C HA 0.415 4.877 4.460 0.004 0.000 0.286 169 C C 2.346 177.487 174.990 0.250 0.000 1.412 169 C CA 1.116 60.242 59.018 0.180 0.000 1.786 169 C CB -1.184 26.686 27.740 0.217 0.000 1.835 169 C HN 0.454 nan 8.230 nan 0.000 0.533 170 L N 0.655 122.008 121.223 0.215 0.000 2.607 170 L HA 0.142 4.485 4.340 0.004 0.000 0.228 170 L C 1.708 178.673 176.870 0.157 0.000 1.123 170 L CA 0.301 55.311 54.840 0.283 0.000 0.890 170 L CB -0.548 41.637 42.059 0.211 0.000 1.103 170 L HN 0.176 nan 8.230 nan 0.000 0.468 171 D N 1.523 121.955 120.400 0.054 0.000 2.178 171 D HA -0.147 4.495 4.640 0.004 0.000 0.201 171 D C 2.140 178.377 176.300 -0.104 0.000 0.980 171 D CA 1.379 55.372 54.000 -0.011 0.000 0.842 171 D CB 0.223 41.014 40.800 -0.015 0.000 0.948 171 D HN 0.296 nan 8.370 nan 0.000 0.472 172 A N -0.475 122.175 122.820 -0.284 0.000 2.206 172 A HA 0.031 4.354 4.320 0.004 0.000 0.211 172 A C 0.157 177.392 177.584 -0.581 0.000 1.158 172 A CA 0.167 51.890 52.037 -0.523 0.000 0.761 172 A CB -0.223 18.290 19.000 -0.812 0.000 0.801 172 A HN 0.050 nan 8.150 nan 0.000 0.473 173 F N 0.093 120.049 119.950 0.011 0.000 2.451 173 F HA 0.333 4.863 4.527 0.005 0.000 0.367 173 F C -1.679 174.127 175.800 0.010 0.000 1.100 173 F CA -2.666 55.338 58.000 0.007 0.000 1.171 173 F CB 1.386 40.393 39.000 0.012 0.000 1.405 173 F HN 0.016 nan 8.300 nan 0.000 0.482 174 P HA -0.143 nan 4.420 nan 0.000 0.217 174 P C 1.616 178.969 177.300 0.089 0.000 1.150 174 P CA 1.410 64.560 63.100 0.083 0.000 0.832 174 P CB 0.647 32.374 31.700 0.045 0.000 0.787 175 L N -1.153 120.124 121.223 0.090 0.000 2.072 175 L HA -0.088 4.255 4.340 0.004 0.000 0.205 175 L C 2.887 179.798 176.870 0.069 0.000 1.079 175 L CA 1.040 55.913 54.840 0.056 0.000 0.752 175 L CB -1.009 41.059 42.059 0.015 0.000 0.906 175 L HN -0.119 nan 8.230 nan 0.000 0.436 176 L N -0.814 120.451 121.223 0.069 0.000 2.046 176 L HA -0.206 4.136 4.340 0.004 0.000 0.208 176 L C 2.774 179.741 176.870 0.161 0.000 1.077 176 L CA 1.072 55.953 54.840 0.070 0.000 0.747 176 L CB -0.460 41.622 42.059 0.038 0.000 0.896 176 L HN 0.200 nan 8.230 nan 0.000 0.432 177 S N -0.177 115.611 115.700 0.148 0.000 2.353 177 S HA -0.212 4.261 4.470 0.004 0.000 0.222 177 S C 2.150 176.812 174.600 0.103 0.000 1.035 177 S CA 1.397 59.670 58.200 0.122 0.000 1.025 177 S CB -0.318 62.942 63.200 0.100 0.000 0.902 177 S HN 0.519 nan 8.310 nan 0.000 0.440 178 A N 0.129 123.006 122.820 0.095 0.000 1.930 178 A HA -0.088 4.235 4.320 0.004 0.000 0.217 178 A C 1.944 179.575 177.584 0.077 0.000 1.175 178 A CA 1.486 53.561 52.037 0.064 0.000 0.627 178 A CB -0.871 18.157 19.000 0.047 0.000 0.815 178 A HN 0.630 nan 8.150 nan 0.000 0.443 179 Y N 0.576 120.854 120.300 -0.038 0.000 2.145 179 Y HA -0.177 4.376 4.550 0.004 0.000 0.286 179 Y C 2.268 178.139 175.900 -0.049 0.000 1.145 179 Y CA 1.984 60.046 58.100 -0.065 0.000 1.148 179 Y CB -0.332 38.091 38.460 -0.062 0.000 0.981 179 Y HN 0.059 nan 8.280 nan 0.000 0.507 180 V N 0.432 120.409 119.914 0.106 0.000 2.287 180 V HA -0.324 3.798 4.120 0.004 0.000 0.248 180 V C 2.631 178.692 176.094 -0.055 0.000 1.053 180 V CA 2.102 64.403 62.300 0.001 0.000 1.027 180 V CB -1.621 30.252 31.823 0.083 0.000 0.646 180 V HN 0.657 nan 8.190 nan 0.000 0.447 181 G N -0.695 108.095 108.800 -0.016 0.000 2.418 181 G HA2 -0.306 3.656 3.960 0.004 0.000 0.217 181 G HA3 -0.306 3.656 3.960 0.004 0.000 0.217 181 G C 1.716 176.579 174.900 -0.062 0.000 1.158 181 G CA 1.042 46.127 45.100 -0.025 0.000 0.771 181 G HN 0.449 nan 8.290 nan 0.000 0.545 182 R N -0.578 119.865 120.500 -0.094 0.000 2.062 182 R HA 0.023 4.366 4.340 0.004 0.000 0.231 182 R C 2.538 178.745 176.300 -0.154 0.000 1.136 182 R CA 1.092 57.118 56.100 -0.123 0.000 0.948 182 R CB -0.420 29.787 30.300 -0.154 0.000 0.845 182 R HN 0.281 nan 8.270 nan 0.000 0.430 183 L N 0.520 121.587 121.223 -0.259 0.000 2.042 183 L HA -0.131 4.212 4.340 0.004 0.000 0.210 183 L C 2.380 179.177 176.870 -0.121 0.000 1.076 183 L CA 1.694 56.389 54.840 -0.241 0.000 0.749 183 L CB -0.576 41.213 42.059 -0.451 0.000 0.893 183 L HN 0.137 nan 8.230 nan 0.000 0.432 184 S N -0.856 114.780 115.700 -0.107 0.000 2.442 184 S HA -0.082 4.390 4.470 0.004 0.000 0.236 184 S C 1.968 176.551 174.600 -0.028 0.000 1.007 184 S CA 0.907 59.076 58.200 -0.052 0.000 0.965 184 S CB -0.288 62.887 63.200 -0.041 0.000 0.773 184 S HN 0.489 nan 8.310 nan 0.000 0.504 185 A N 1.149 123.949 122.820 -0.033 0.000 2.218 185 A HA 0.160 4.483 4.320 0.004 0.000 0.209 185 A C 0.862 178.445 177.584 -0.001 0.000 1.168 185 A CA -0.129 51.898 52.037 -0.015 0.000 0.804 185 A CB -0.087 18.901 19.000 -0.020 0.000 0.834 185 A HN 0.355 nan 8.150 nan 0.000 0.482 186 R N 0.549 121.050 120.500 0.002 0.000 2.502 186 R HA 0.096 4.439 4.340 0.004 0.000 0.292 186 R C -1.833 174.491 176.300 0.040 0.000 0.998 186 R CA -1.002 55.114 56.100 0.028 0.000 1.056 186 R CB 0.041 30.369 30.300 0.047 0.000 0.939 186 R HN 0.157 nan 8.270 nan 0.000 0.411 187 P HA -0.248 nan 4.420 nan 0.000 0.215 187 P C 0.490 177.825 177.300 0.057 0.000 1.163 187 P CA 1.507 64.632 63.100 0.041 0.000 0.894 187 P CB 0.217 31.939 31.700 0.037 0.000 0.791 188 K N -1.211 119.230 120.400 0.067 0.000 2.057 188 K HA -0.126 4.196 4.320 0.004 0.000 0.207 188 K C 2.011 178.683 176.600 0.119 0.000 1.049 188 K CA 1.001 57.341 56.287 0.087 0.000 0.931 188 K CB -0.895 31.651 32.500 0.077 0.000 0.714 188 K HN 0.045 nan 8.250 nan 0.000 0.440 189 L N 2.129 123.415 121.223 0.105 0.000 2.046 189 L HA -0.167 4.176 4.340 0.004 0.000 0.208 189 L C 2.266 179.201 176.870 0.109 0.000 1.077 189 L CA 1.807 56.723 54.840 0.126 0.000 0.747 189 L CB -0.458 41.669 42.059 0.113 0.000 0.896 189 L HN 0.036 nan 8.230 nan 0.000 0.432 190 K N -0.728 119.708 120.400 0.061 0.000 2.032 190 K HA -0.206 4.117 4.320 0.004 0.000 0.209 190 K C 1.989 178.608 176.600 0.031 0.000 1.048 190 K CA 1.551 57.854 56.287 0.027 0.000 0.927 190 K CB -0.277 32.235 32.500 0.021 0.000 0.712 190 K HN 0.423 nan 8.250 nan 0.000 0.441 191 A N 0.735 123.593 122.820 0.064 0.000 1.883 191 A HA -0.184 4.138 4.320 0.004 0.000 0.217 191 A C 2.038 179.673 177.584 0.083 0.000 1.186 191 A CA 1.575 53.653 52.037 0.068 0.000 0.624 191 A CB -0.878 18.173 19.000 0.085 0.000 0.822 191 A HN 0.558 nan 8.150 nan 0.000 0.444 192 F N 0.595 120.545 119.950 0.000 0.000 2.102 192 F HA -0.103 4.426 4.527 0.004 0.000 0.298 192 F C 1.850 177.609 175.800 -0.067 0.000 1.105 192 F CA 1.701 59.706 58.000 0.010 0.000 1.239 192 F CB -0.312 38.714 39.000 0.044 0.000 0.991 192 F HN 0.128 nan 8.300 nan 0.000 0.474 193 L N 0.038 121.118 121.223 -0.239 0.000 2.191 193 L HA -0.180 4.162 4.340 0.004 0.000 0.212 193 L C 2.594 179.316 176.870 -0.246 0.000 1.103 193 L CA 1.099 55.627 54.840 -0.521 0.000 0.769 193 L CB -1.040 40.802 42.059 -0.362 0.000 0.908 193 L HN 0.287 nan 8.230 nan 0.000 0.438 194 A N -0.597 122.149 122.820 -0.122 0.000 2.123 194 A HA 0.024 4.346 4.320 0.004 0.000 0.214 194 A C 1.398 178.958 177.584 -0.041 0.000 1.152 194 A CA 0.490 52.502 52.037 -0.042 0.000 0.728 194 A CB -0.282 18.707 19.000 -0.018 0.000 0.814 194 A HN 0.422 nan 8.150 nan 0.000 0.464 195 S N -0.028 115.611 115.700 -0.101 0.000 2.580 195 S HA 0.303 4.776 4.470 0.004 0.000 0.274 195 S C -1.405 173.159 174.600 -0.060 0.000 1.329 195 S CA -0.784 57.368 58.200 -0.080 0.000 1.036 195 S CB 0.882 64.023 63.200 -0.098 0.000 0.919 195 S HN 0.161 nan 8.310 nan 0.000 0.515 196 P HA -0.144 nan 4.420 nan 0.000 0.218 196 P C 1.284 178.568 177.300 -0.025 0.000 1.148 196 P CA 1.217 64.304 63.100 -0.022 0.000 0.822 196 P CB 0.007 31.699 31.700 -0.013 0.000 0.784 197 E N -1.211 118.973 120.200 -0.027 0.000 2.147 197 E HA -0.251 4.102 4.350 0.004 0.000 0.199 197 E C 1.906 178.511 176.600 0.008 0.000 1.005 197 E CA 1.180 57.585 56.400 0.009 0.000 0.810 197 E CB -0.382 29.346 29.700 0.045 0.000 0.736 197 E HN 0.255 nan 8.360 nan 0.000 0.460 198 Y N -0.496 119.631 120.300 -0.287 0.000 2.239 198 Y HA -0.028 4.525 4.550 0.005 0.000 0.293 198 Y C 2.055 177.876 175.900 -0.130 0.000 1.126 198 Y CA 0.989 58.919 58.100 -0.283 0.000 1.128 198 Y CB -0.209 37.865 38.460 -0.643 0.000 1.066 198 Y HN -0.139 nan 8.280 nan 0.000 0.516 199 V N 1.519 121.431 119.914 -0.003 0.000 2.392 199 V HA -0.305 3.818 4.120 0.004 0.000 0.249 199 V C 1.313 177.342 176.094 -0.108 0.000 1.059 199 V CA 2.189 64.459 62.300 -0.051 0.000 1.051 199 V CB -0.690 31.154 31.823 0.034 0.000 0.658 199 V HN 0.470 nan 8.190 nan 0.000 0.455 200 N N -0.124 118.532 118.700 -0.074 0.000 2.398 200 N HA 0.158 4.900 4.740 0.004 0.000 0.188 200 N C 0.228 175.702 175.510 -0.060 0.000 1.122 200 N CA 0.275 53.292 53.050 -0.055 0.000 0.866 200 N CB -0.033 38.437 38.487 -0.028 0.000 0.970 200 N HN 0.398 nan 8.380 nan 0.000 0.462 201 L N 2.369 123.536 121.223 -0.094 0.000 2.312 201 L HA 0.362 4.704 4.340 0.004 0.000 0.281 201 L C -1.945 174.863 176.870 -0.105 0.000 1.070 201 L CA -1.698 53.099 54.840 -0.072 0.000 0.805 201 L CB 1.335 43.366 42.059 -0.046 0.000 1.174 201 L HN -0.147 nan 8.230 nan 0.000 0.434 202 P HA 0.149 nan 4.420 nan 0.000 0.274 202 P C 0.867 178.134 177.300 -0.054 0.000 1.231 202 P CA -0.311 62.747 63.100 -0.070 0.000 0.790 202 P CB 1.373 33.038 31.700 -0.059 0.000 0.951 203 I N 0.720 121.258 120.570 -0.054 0.000 2.226 203 I HA -0.233 3.939 4.170 0.004 0.000 0.245 203 I C 0.942 177.098 176.117 0.066 0.000 1.100 203 I CA 1.707 63.007 61.300 -0.001 0.000 1.374 203 I CB -0.417 37.596 38.000 0.023 0.000 1.057 203 I HN 0.465 nan 8.210 nan 0.000 0.413 204 N N -1.071 117.636 118.700 0.012 0.000 2.577 204 N HA 0.391 5.134 4.740 0.004 0.000 0.285 204 N C 0.526 176.023 175.510 -0.022 0.000 1.309 204 N CA -0.176 52.886 53.050 0.019 0.000 0.798 204 N CB 1.192 39.568 38.487 -0.184 0.000 1.463 204 N HN -0.051 nan 8.380 nan 0.000 0.518 205 G N -0.669 108.159 108.800 0.046 0.000 3.042 205 G HA2 -0.086 3.877 3.960 0.004 0.000 0.212 205 G HA3 -0.086 3.877 3.960 0.004 0.000 0.212 205 G C 0.394 175.261 174.900 -0.055 0.000 1.166 205 G CA 0.081 45.175 45.100 -0.010 0.000 0.767 205 G HN 0.676 nan 8.290 nan 0.000 0.546 206 N N -0.851 117.758 118.700 -0.152 0.000 2.197 206 N HA 0.206 4.949 4.740 0.004 0.000 0.228 206 N C 1.330 176.703 175.510 -0.227 0.000 1.212 206 N CA 0.212 53.151 53.050 -0.184 0.000 0.883 206 N CB 0.154 38.494 38.487 -0.245 0.000 1.107 206 N HN 0.277 nan 8.380 nan 0.000 0.519 207 G N 0.390 109.063 108.800 -0.212 0.000 2.179 207 G HA2 -0.308 3.655 3.960 0.004 0.000 0.260 207 G HA3 -0.308 3.655 3.960 0.004 0.000 0.260 207 G C -0.381 174.353 174.900 -0.277 0.000 0.977 207 G CA 0.503 45.484 45.100 -0.198 0.000 0.641 207 G HN 0.518 nan 8.290 nan 0.000 0.533 208 K N 0.445 120.601 120.400 -0.406 0.000 2.123 208 K HA 0.669 4.991 4.320 0.004 0.000 0.259 208 K C 0.356 176.685 176.600 -0.452 0.000 0.960 208 K CA -0.412 55.515 56.287 -0.600 0.000 0.872 208 K CB 1.461 33.356 32.500 -1.008 0.000 1.079 208 K HN 0.658 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.585 119.800 -0.358 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.741 55.803 -0.104 0.000 1.022 209 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481