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 1aqx_1_C 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 0.000 177.015 177.300 -0.475 0.000 1.155 2 P CA 0.000 62.822 63.100 -0.463 0.000 0.800 2 P CB 0.000 31.354 31.700 -0.577 0.000 0.726 3 Y N 0.249 120.549 120.300 -0.000 0.000 2.509 3 Y HA 0.774 5.324 4.550 -0.000 0.000 0.341 3 Y C 0.585 176.446 175.900 -0.065 0.000 1.038 3 Y CA -0.585 57.438 58.100 -0.128 0.000 1.089 3 Y CB 1.860 40.319 38.460 -0.001 0.000 1.241 3 Y HN -0.315 nan 8.280 nan 0.000 0.468 4 T N 1.395 115.890 114.554 -0.098 0.000 2.896 4 T HA 0.739 5.089 4.350 -0.000 0.000 0.297 4 T C -1.395 173.260 174.700 -0.074 0.000 1.108 4 T CA -0.718 61.380 62.100 -0.003 0.000 1.004 4 T CB 1.969 70.803 68.868 -0.057 0.000 1.159 4 T HN 0.376 nan 8.240 nan 0.000 0.499 5 V N 1.634 121.628 119.914 0.133 0.000 2.888 5 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 5 V C -0.959 175.211 176.094 0.126 0.000 1.114 5 V CA -0.777 61.626 62.300 0.171 0.000 0.940 5 V CB 2.233 34.231 31.823 0.292 0.000 1.021 5 V HN 0.727 nan 8.190 nan 0.000 0.426 6 V N 4.071 124.031 119.914 0.077 0.000 2.588 6 V HA 0.795 4.915 4.120 -0.000 0.000 0.304 6 V C -1.102 175.024 176.094 0.053 0.000 1.042 6 V CA -0.484 61.849 62.300 0.056 0.000 0.877 6 V CB 1.749 33.593 31.823 0.035 0.000 0.996 6 V HN 0.839 nan 8.190 nan 0.000 0.425 7 Y N 3.845 124.008 120.300 -0.227 0.000 2.810 7 Y HA 0.542 5.092 4.550 -0.000 0.000 0.355 7 Y C -1.257 174.411 175.900 -0.386 0.000 1.211 7 Y CA -1.820 56.005 58.100 -0.457 0.000 1.112 7 Y CB 0.869 39.194 38.460 -0.225 0.000 1.383 7 Y HN 0.491 nan 8.280 nan 0.000 0.458 8 F N 3.329 122.862 119.950 -0.696 0.000 2.408 8 F HA 0.408 4.935 4.527 -0.000 0.000 0.303 8 F C -1.623 173.949 175.800 -0.380 0.000 1.268 8 F CA -1.981 55.693 58.000 -0.543 0.000 1.218 8 F CB -0.351 38.254 39.000 -0.659 0.000 1.283 8 F HN 0.190 nan 8.300 nan 0.000 0.545 9 P HA 0.187 nan 4.420 nan 0.000 0.220 9 P C -0.873 176.408 177.300 -0.032 0.000 1.806 9 P CA 0.206 63.298 63.100 -0.014 0.000 0.976 9 P CB -0.092 31.610 31.700 0.003 0.000 1.952 10 V N -1.035 118.852 119.914 -0.046 0.000 3.202 10 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 10 V C 1.149 177.322 176.094 0.132 0.000 1.283 10 V CA -1.189 61.113 62.300 0.004 0.000 1.065 10 V CB 2.328 34.145 31.823 -0.010 0.000 1.079 10 V HN 0.076 nan 8.190 nan 0.000 0.448 11 R N 1.131 121.708 120.500 0.129 0.000 2.173 11 R HA 0.377 4.717 4.340 -0.000 0.000 0.208 11 R C 1.664 178.143 176.300 0.298 0.000 1.035 11 R CA 0.581 56.802 56.100 0.202 0.000 1.004 11 R CB -0.854 29.496 30.300 0.083 0.000 0.917 11 R HN 1.408 nan 8.270 nan 0.000 0.462 12 G N 2.468 111.442 108.800 0.289 0.000 2.664 12 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.595 12 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.595 12 G C 0.827 175.837 174.900 0.183 0.000 1.190 12 G CA 1.260 46.550 45.100 0.316 0.000 0.891 12 G HN 0.396 nan 8.290 nan 0.000 0.663 13 R N -1.106 119.460 120.500 0.111 0.000 2.323 13 R HA 0.209 4.549 4.340 -0.000 0.000 0.198 13 R C 2.058 178.228 176.300 -0.217 0.000 0.988 13 R CA 0.769 56.824 56.100 -0.076 0.000 1.041 13 R CB -0.343 29.889 30.300 -0.112 0.000 0.926 13 R HN 0.394 nan 8.270 nan 0.000 0.476 14 C N -1.076 118.074 119.300 -0.250 0.000 2.906 14 C HA 0.319 4.779 4.460 -0.000 0.000 0.274 14 C C 2.296 177.259 174.990 -0.045 0.000 1.257 14 C CA -0.164 58.705 59.018 -0.247 0.000 1.695 14 C CB 0.007 27.561 27.740 -0.311 0.000 1.958 14 C HN 0.554 nan 8.230 nan 0.000 0.619 15 A N 0.978 123.834 122.820 0.060 0.000 1.940 15 A HA 0.019 4.338 4.320 -0.000 0.000 0.219 15 A C 2.287 179.934 177.584 0.106 0.000 1.176 15 A CA 2.098 54.239 52.037 0.173 0.000 0.631 15 A CB -0.493 18.625 19.000 0.196 0.000 0.814 15 A HN 0.561 nan 8.150 nan 0.000 0.446 16 A N -0.156 122.668 122.820 0.008 0.000 1.975 16 A HA 0.211 4.531 4.320 -0.000 0.000 0.215 16 A C 1.999 179.501 177.584 -0.137 0.000 1.170 16 A CA 1.189 53.218 52.037 -0.013 0.000 0.656 16 A CB -0.544 18.461 19.000 0.009 0.000 0.821 16 A HN 0.915 nan 8.150 nan 0.000 0.449 17 L N -2.605 118.473 121.223 -0.242 0.000 2.313 17 L HA 0.241 4.581 4.340 -0.000 0.000 0.214 17 L C 1.953 178.480 176.870 -0.572 0.000 1.119 17 L CA 1.451 56.037 54.840 -0.423 0.000 0.809 17 L CB -0.481 41.263 42.059 -0.525 0.000 0.933 17 L HN 0.061 nan 8.230 nan 0.000 0.449 18 R N -0.579 119.650 120.500 -0.452 0.000 2.193 18 R HA 0.178 4.518 4.340 -0.000 0.000 0.213 18 R C 2.094 178.013 176.300 -0.635 0.000 1.055 18 R CA 0.942 56.676 56.100 -0.610 0.000 0.995 18 R CB -0.243 30.046 30.300 -0.019 0.000 0.893 18 R HN 0.363 nan 8.270 nan 0.000 0.459 19 M N -0.163 119.207 119.600 -0.383 0.000 2.558 19 M HA -0.004 4.476 4.480 -0.000 0.000 0.255 19 M C 1.617 177.434 176.300 -0.805 0.000 1.113 19 M CA 0.940 56.029 55.300 -0.351 0.000 1.097 19 M CB 0.227 32.794 32.600 -0.056 0.000 1.426 19 M HN 0.253 nan 8.290 nan 0.000 0.488 20 L N -0.496 120.134 121.223 -0.988 0.000 2.513 20 L HA 0.058 4.398 4.340 -0.000 0.000 0.222 20 L C 1.410 177.848 176.870 -0.720 0.000 1.096 20 L CA 0.397 54.455 54.840 -1.304 0.000 0.857 20 L CB 0.266 41.764 42.059 -0.936 0.000 1.026 20 L HN 0.198 nan 8.230 nan 0.000 0.469 21 L N -0.352 120.479 121.223 -0.654 0.000 2.513 21 L HA 0.240 4.580 4.340 -0.000 0.000 0.222 21 L C 2.467 179.197 176.870 -0.233 0.000 1.096 21 L CA 0.713 55.289 54.840 -0.440 0.000 0.857 21 L CB -0.173 41.510 42.059 -0.626 0.000 1.026 21 L HN 0.211 nan 8.230 nan 0.000 0.469 22 A N -0.617 121.979 122.820 -0.374 0.000 2.030 22 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 22 A C 1.865 179.359 177.584 -0.150 0.000 1.164 22 A CA 1.226 53.116 52.037 -0.245 0.000 0.697 22 A CB -0.203 18.372 19.000 -0.708 0.000 0.827 22 A HN 0.318 nan 8.150 nan 0.000 0.457 23 D N -1.342 118.936 120.400 -0.203 0.000 2.347 23 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 23 D C 1.553 177.837 176.300 -0.027 0.000 0.985 23 D CA 0.670 54.634 54.000 -0.060 0.000 0.879 23 D CB 0.136 40.950 40.800 0.023 0.000 0.919 23 D HN 0.177 nan 8.370 nan 0.000 0.526 24 Q N -0.611 119.142 119.800 -0.078 0.000 2.282 24 Q HA 0.300 4.640 4.340 -0.000 0.000 0.206 24 Q C 1.139 177.144 176.000 0.008 0.000 0.878 24 Q CA 0.579 56.366 55.803 -0.028 0.000 0.944 24 Q CB 0.651 29.353 28.738 -0.060 0.000 1.100 24 Q HN 0.297 nan 8.270 nan 0.000 0.509 25 G N 1.328 110.137 108.800 0.015 0.000 2.182 25 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 25 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 25 G C -0.060 174.886 174.900 0.078 0.000 1.042 25 G CA 0.041 45.167 45.100 0.043 0.000 0.775 25 G HN 0.142 nan 8.290 nan 0.000 0.501 26 Q N -0.123 119.745 119.800 0.114 0.000 2.205 26 Q HA 0.718 5.058 4.340 -0.000 0.000 0.249 26 Q C 0.292 176.479 176.000 0.311 0.000 0.948 26 Q CA -0.131 55.800 55.803 0.212 0.000 0.895 26 Q CB 1.805 30.704 28.738 0.268 0.000 1.249 26 Q HN 0.441 nan 8.270 nan 0.000 0.458 27 S N 0.698 116.584 115.700 0.311 0.000 2.621 27 S HA 0.821 5.291 4.470 -0.000 0.000 0.302 27 S C -1.576 173.324 174.600 0.500 0.000 1.093 27 S CA -0.440 57.923 58.200 0.271 0.000 1.017 27 S CB 0.795 64.046 63.200 0.086 0.000 1.077 27 S HN 0.589 nan 8.310 nan 0.000 0.517 28 W N 2.388 123.753 121.300 0.108 0.000 3.057 28 W HA 0.625 5.285 4.660 0.001 0.000 0.328 28 W C -1.859 174.704 176.519 0.074 0.000 1.232 28 W CA -0.861 56.567 57.345 0.138 0.000 1.187 28 W CB 0.256 29.849 29.460 0.222 0.000 1.417 28 W HN 0.812 nan 8.180 nan 0.000 0.569 29 K N 1.578 122.075 120.400 0.161 0.000 2.208 29 K HA 0.511 4.831 4.320 -0.000 0.000 0.247 29 K C -0.354 176.333 176.600 0.145 0.000 0.953 29 K CA -0.439 55.853 56.287 0.007 0.000 0.837 29 K CB 1.841 34.352 32.500 0.019 0.000 1.131 29 K HN 0.466 nan 8.250 nan 0.000 0.431 30 E N 1.356 121.594 120.200 0.064 0.000 2.302 30 E HA 0.244 4.594 4.350 -0.000 0.000 0.255 30 E C -0.242 176.415 176.600 0.097 0.000 1.099 30 E CA -0.428 56.061 56.400 0.149 0.000 0.929 30 E CB 1.309 31.083 29.700 0.123 0.000 1.203 30 E HN 0.661 nan 8.360 nan 0.000 0.459 31 E N -0.476 119.783 120.200 0.100 0.000 2.614 31 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 31 E C -0.360 176.284 176.600 0.073 0.000 0.930 31 E CA 0.026 56.469 56.400 0.072 0.000 1.346 31 E CB 0.783 30.522 29.700 0.065 0.000 1.252 31 E HN 0.229 nan 8.360 nan 0.000 0.647 32 V N 1.403 121.365 119.914 0.080 0.000 3.127 32 V HA -0.272 3.848 4.120 -0.000 0.000 0.214 32 V C 0.366 176.504 176.094 0.072 0.000 2.180 32 V CA 0.860 63.200 62.300 0.067 0.000 1.936 32 V CB -0.466 31.397 31.823 0.065 0.000 0.902 32 V HN 0.003 nan 8.190 nan 0.000 0.455 33 V N 4.043 124.002 119.914 0.074 0.000 2.709 33 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 33 V C 0.231 176.470 176.094 0.243 0.000 1.062 33 V CA 0.030 62.431 62.300 0.169 0.000 0.901 33 V CB 2.443 34.355 31.823 0.148 0.000 1.003 33 V HN 1.208 nan 8.190 nan 0.000 0.425 34 T N 0.983 115.663 114.554 0.212 0.000 2.912 34 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 34 T C 0.950 175.735 174.700 0.141 0.000 0.989 34 T CA -0.556 61.626 62.100 0.137 0.000 0.995 34 T CB 1.791 70.711 68.868 0.088 0.000 1.077 34 T HN 0.171 nan 8.240 nan 0.000 0.531 35 V N 1.357 121.275 119.914 0.006 0.000 2.809 35 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 35 V C 2.618 178.763 176.094 0.085 0.000 1.080 35 V CA 2.160 64.439 62.300 -0.035 0.000 1.102 35 V CB -0.952 30.790 31.823 -0.135 0.000 0.705 35 V HN 1.063 nan 8.190 nan 0.000 0.475 36 E N -0.776 119.470 120.200 0.076 0.000 2.299 36 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 36 E C 1.766 178.431 176.600 0.108 0.000 0.998 36 E CA 1.307 57.751 56.400 0.074 0.000 0.851 36 E CB -0.285 29.442 29.700 0.045 0.000 0.795 36 E HN 0.415 nan 8.360 nan 0.000 0.492 37 T N -0.178 114.469 114.554 0.156 0.000 3.067 37 T HA -0.035 4.315 4.350 -0.000 0.000 0.257 37 T C 0.713 175.570 174.700 0.263 0.000 1.105 37 T CA 0.569 62.774 62.100 0.176 0.000 1.104 37 T CB -0.220 68.758 68.868 0.184 0.000 0.925 37 T HN 0.410 nan 8.240 nan 0.000 0.498 38 W N 1.697 123.052 121.300 0.092 0.000 2.737 38 W HA 0.066 4.726 4.660 -0.000 0.000 0.262 38 W C 1.063 177.626 176.519 0.074 0.000 1.282 38 W CA 0.174 57.597 57.345 0.130 0.000 1.386 38 W CB 0.185 29.777 29.460 0.219 0.000 1.099 38 W HN 0.322 nan 8.180 nan 0.000 0.621 39 Q N 0.188 120.064 119.800 0.126 0.000 2.444 39 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 39 Q C 1.744 177.718 176.000 -0.043 0.000 0.948 39 Q CA 0.523 56.333 55.803 0.013 0.000 0.946 39 Q CB -0.080 28.687 28.738 0.049 0.000 1.027 39 Q HN 0.258 nan 8.270 nan 0.000 0.513 40 E N 0.614 120.792 120.200 -0.038 0.000 2.427 40 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 40 E C 1.152 177.691 176.600 -0.102 0.000 1.028 40 E CA 0.750 57.123 56.400 -0.045 0.000 0.864 40 E CB 0.002 29.694 29.700 -0.013 0.000 0.813 40 E HN 0.466 nan 8.360 nan 0.000 0.514 41 G N 1.104 109.785 108.800 -0.199 0.000 2.238 41 G HA2 -0.436 3.523 3.960 -0.000 0.000 0.270 41 G HA3 -0.436 3.523 3.960 -0.000 0.000 0.270 41 G C 1.138 175.896 174.900 -0.237 0.000 0.977 41 G CA 1.249 46.181 45.100 -0.280 0.000 0.639 41 G HN 0.454 nan 8.290 nan 0.000 0.544 42 S N -0.608 115.001 115.700 -0.152 0.000 2.387 42 S HA 0.064 4.534 4.470 -0.000 0.000 0.226 42 S C 2.282 176.817 174.600 -0.108 0.000 1.026 42 S CA 1.846 59.983 58.200 -0.105 0.000 0.972 42 S CB -0.112 63.056 63.200 -0.052 0.000 0.814 42 S HN 1.152 nan 8.310 nan 0.000 0.477 43 L N 1.492 122.640 121.223 -0.124 0.000 2.270 43 L HA 0.345 4.685 4.340 -0.000 0.000 0.210 43 L C 2.069 178.838 176.870 -0.169 0.000 1.104 43 L CA 1.688 56.498 54.840 -0.050 0.000 0.804 43 L CB -0.688 41.431 42.059 0.100 0.000 0.937 43 L HN 0.249 nan 8.230 nan 0.000 0.450 44 K N -0.332 119.728 120.400 -0.567 0.000 2.228 44 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 44 K C 1.803 178.236 176.600 -0.279 0.000 1.051 44 K CA 0.901 56.736 56.287 -0.755 0.000 0.960 44 K CB -0.036 31.645 32.500 -1.365 0.000 0.743 44 K HN 0.420 nan 8.250 nan 0.000 0.458 45 A N 0.556 123.242 122.820 -0.223 0.000 2.167 45 A HA -0.036 4.283 4.320 -0.000 0.000 0.214 45 A C 1.765 179.298 177.584 -0.085 0.000 1.151 45 A CA 1.232 53.189 52.037 -0.132 0.000 0.735 45 A CB -0.164 18.767 19.000 -0.115 0.000 0.802 45 A HN 0.434 nan 8.150 nan 0.000 0.467 46 S N -1.823 113.845 115.700 -0.054 0.000 2.535 46 S HA 0.115 4.584 4.470 -0.000 0.000 0.214 46 S C 0.636 175.260 174.600 0.039 0.000 0.980 46 S CA -0.174 58.026 58.200 -0.001 0.000 0.907 46 S CB -0.878 62.343 63.200 0.034 0.000 0.790 46 S HN 0.429 nan 8.310 nan 0.000 0.510 47 C N 1.834 121.156 119.300 0.036 0.000 2.595 47 C HA 0.382 4.842 4.460 -0.000 0.000 0.384 47 C C 1.893 176.648 174.990 -0.392 0.000 1.289 47 C CA -0.538 58.490 59.018 0.017 0.000 2.372 47 C CB 0.512 28.392 27.740 0.233 0.000 2.593 47 C HN 0.588 nan 8.230 nan 0.000 0.639 48 L N 1.333 121.876 121.223 -1.133 0.000 2.131 48 L HA 0.041 4.380 4.340 -0.000 0.000 0.206 48 L C 1.196 177.610 176.870 -0.759 0.000 1.087 48 L CA 1.990 56.275 54.840 -0.925 0.000 0.767 48 L CB -0.532 40.839 42.059 -1.147 0.000 0.917 48 L HN 0.778 nan 8.230 nan 0.000 0.441 49 Y N -0.238 119.838 120.300 -0.373 0.000 2.531 49 Y HA 0.493 5.043 4.550 -0.000 0.000 0.249 49 Y C 1.637 177.521 175.900 -0.026 0.000 1.168 49 Y CA -0.148 57.873 58.100 -0.132 0.000 1.226 49 Y CB 0.187 38.608 38.460 -0.066 0.000 1.177 49 Y HN 0.194 nan 8.280 nan 0.000 0.527 50 G N 0.852 109.695 108.800 0.072 0.000 2.147 50 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 50 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 50 G C -0.121 175.018 174.900 0.399 0.000 1.005 50 G CA 0.470 45.660 45.100 0.150 0.000 0.713 50 G HN 0.444 nan 8.290 nan 0.000 0.515 51 Q N -1.457 118.623 119.800 0.468 0.000 2.648 51 Q HA 0.798 5.138 4.340 -0.000 0.000 0.300 51 Q C -0.495 175.753 176.000 0.413 0.000 0.954 51 Q CA -1.306 54.832 55.803 0.558 0.000 0.757 51 Q CB 1.356 30.309 28.738 0.359 0.000 1.482 51 Q HN 0.210 nan 8.270 nan 0.000 0.437 52 L N 0.950 122.246 121.223 0.121 0.000 2.331 52 L HA 0.683 5.023 4.340 -0.000 0.000 0.268 52 L C -2.096 174.789 176.870 0.025 0.000 1.015 52 L CA -2.107 52.724 54.840 -0.014 0.000 0.807 52 L CB 1.081 42.847 42.059 -0.488 0.000 1.293 52 L HN 0.545 nan 8.230 nan 0.000 0.451 53 P HA 0.235 nan 4.420 nan 0.000 0.278 53 P C -1.622 175.643 177.300 -0.058 0.000 1.258 53 P CA -0.592 62.407 63.100 -0.168 0.000 0.811 53 P CB 1.497 32.925 31.700 -0.454 0.000 1.063 54 K N 0.785 121.131 120.400 -0.090 0.000 2.267 54 K HA 0.545 4.865 4.320 -0.000 0.000 0.246 54 K C -1.833 174.709 176.600 -0.096 0.000 0.954 54 K CA -0.559 55.561 56.287 -0.279 0.000 0.824 54 K CB 1.361 33.675 32.500 -0.309 0.000 1.167 54 K HN 0.365 nan 8.250 nan 0.000 0.431 55 F N 0.811 120.569 119.950 -0.321 0.000 2.675 55 F HA 0.482 5.009 4.527 -0.000 0.000 0.324 55 F C -0.992 174.712 175.800 -0.160 0.000 1.106 55 F CA -0.322 57.560 58.000 -0.196 0.000 0.970 55 F CB 2.134 41.016 39.000 -0.197 0.000 1.385 55 F HN 0.644 nan 8.300 nan 0.000 0.489 56 Q N 1.184 120.490 119.800 -0.824 0.000 2.782 56 Q HA 0.386 4.725 4.340 -0.000 0.000 0.308 56 Q C -2.320 173.385 176.000 -0.492 0.000 0.883 56 Q CA -0.904 54.627 55.803 -0.454 0.000 0.755 56 Q CB 3.054 31.617 28.738 -0.292 0.000 1.454 56 Q HN 0.687 nan 8.270 nan 0.000 0.452 57 D N -1.284 119.012 120.400 -0.174 0.000 2.712 57 D HA 0.389 5.029 4.640 -0.000 0.000 0.231 57 D C 0.137 176.411 176.300 -0.042 0.000 1.105 57 D CA 0.793 54.768 54.000 -0.043 0.000 0.762 57 D CB 0.348 41.342 40.800 0.322 0.000 2.410 57 D HN 0.761 nan 8.370 nan 0.000 0.467 58 G N 2.819 111.573 108.800 -0.076 0.000 2.578 58 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.284 58 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.284 58 G C 0.565 175.437 174.900 -0.047 0.000 1.283 58 G CA 0.448 45.519 45.100 -0.049 0.000 0.944 58 G HN 0.685 nan 8.290 nan 0.000 0.558 59 D N -0.183 120.200 120.400 -0.030 0.000 2.349 59 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 59 D C 1.151 177.432 176.300 -0.032 0.000 1.029 59 D CA 0.425 54.407 54.000 -0.029 0.000 0.879 59 D CB 0.024 40.813 40.800 -0.018 0.000 0.906 59 D HN 0.344 nan 8.370 nan 0.000 0.528 60 L N -0.084 121.116 121.223 -0.038 0.000 2.375 60 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 60 L C 0.007 176.829 176.870 -0.080 0.000 1.058 60 L CA -0.017 54.793 54.840 -0.049 0.000 0.803 60 L CB 1.988 44.014 42.059 -0.054 0.000 1.212 60 L HN -0.192 nan 8.230 nan 0.000 0.451 61 T N 3.525 118.035 114.554 -0.073 0.000 2.864 61 T HA 0.802 5.152 4.350 -0.000 0.000 0.299 61 T C -1.260 173.391 174.700 -0.082 0.000 1.166 61 T CA -0.219 61.818 62.100 -0.106 0.000 1.007 61 T CB 1.118 69.924 68.868 -0.103 0.000 1.219 61 T HN 0.888 nan 8.240 nan 0.000 0.506 62 L N -0.465 120.658 121.223 -0.166 0.000 3.079 62 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 62 L C -1.863 174.823 176.870 -0.307 0.000 1.026 62 L CA -1.330 53.471 54.840 -0.066 0.000 0.963 62 L CB 0.545 42.613 42.059 0.015 0.000 1.526 62 L HN 0.700 nan 8.230 nan 0.000 0.397 63 Y N -1.138 119.226 120.300 0.107 0.000 2.773 63 Y HA 0.813 5.363 4.550 -0.000 0.000 0.323 63 Y C -0.662 175.287 175.900 0.083 0.000 1.183 63 Y CA -0.809 57.369 58.100 0.130 0.000 1.144 63 Y CB 0.923 39.533 38.460 0.250 0.000 1.340 63 Y HN 0.615 nan 8.280 nan 0.000 0.531 64 Q N -0.046 119.874 119.800 0.201 0.000 2.334 64 Q HA -0.125 4.215 4.340 -0.000 0.000 0.295 64 Q C 0.854 176.818 176.000 -0.061 0.000 1.179 64 Q CA 0.557 56.377 55.803 0.029 0.000 0.704 64 Q CB -1.192 27.551 28.738 0.009 0.000 0.828 64 Q HN 0.970 nan 8.270 nan 0.000 0.317 65 S N 0.960 116.592 115.700 -0.113 0.000 2.419 65 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 65 S C 1.159 175.639 174.600 -0.201 0.000 1.019 65 S CA 1.712 59.794 58.200 -0.196 0.000 0.982 65 S CB -0.056 63.012 63.200 -0.219 0.000 0.789 65 S HN 0.643 nan 8.310 nan 0.000 0.490 66 N N 0.718 119.335 118.700 -0.139 0.000 2.457 66 N HA 0.035 4.775 4.740 -0.000 0.000 0.180 66 N C 1.281 176.677 175.510 -0.190 0.000 1.050 66 N CA 1.217 54.182 53.050 -0.141 0.000 0.906 66 N CB -0.125 38.325 38.487 -0.061 0.000 0.968 66 N HN 0.423 nan 8.380 nan 0.000 0.445 67 T N 0.376 114.846 114.554 -0.140 0.000 2.942 67 T HA 0.093 4.443 4.350 -0.000 0.000 0.265 67 T C 1.723 176.328 174.700 -0.158 0.000 1.062 67 T CA 0.597 62.636 62.100 -0.102 0.000 1.139 67 T CB 0.054 68.910 68.868 -0.020 0.000 0.883 67 T HN 0.192 nan 8.240 nan 0.000 0.468 68 I N 0.444 120.868 120.570 -0.244 0.000 2.928 68 I HA 0.061 4.231 4.170 -0.000 0.000 0.266 68 I C 1.943 177.760 176.117 -0.499 0.000 1.234 68 I CA 0.718 61.779 61.300 -0.398 0.000 1.483 68 I CB -0.196 37.444 38.000 -0.601 0.000 1.097 68 I HN 0.165 nan 8.210 nan 0.000 0.455 69 L N 0.053 120.982 121.223 -0.491 0.000 2.162 69 L HA 0.003 4.342 4.340 -0.000 0.000 0.205 69 L C 2.567 178.802 176.870 -1.058 0.000 1.086 69 L CA 0.904 55.364 54.840 -0.635 0.000 0.778 69 L CB -0.177 41.586 42.059 -0.493 0.000 0.928 69 L HN 0.080 nan 8.230 nan 0.000 0.446 70 R N -1.523 118.392 120.500 -0.974 0.000 2.240 70 R HA -0.128 4.212 4.340 -0.000 0.000 0.203 70 R C 2.032 178.147 176.300 -0.309 0.000 1.011 70 R CA 0.532 56.091 56.100 -0.901 0.000 1.007 70 R CB 0.012 30.070 30.300 -0.403 0.000 0.911 70 R HN 0.334 nan 8.270 nan 0.000 0.468 71 H N -0.391 118.492 119.070 -0.311 0.000 2.497 71 H HA 0.129 4.685 4.556 -0.000 0.000 0.282 71 H C 1.544 176.780 175.328 -0.153 0.000 1.003 71 H CA 0.911 56.870 56.048 -0.147 0.000 1.307 71 H CB 0.233 29.928 29.762 -0.112 0.000 1.437 71 H HN 0.061 nan 8.280 nan 0.000 0.544 72 L N -0.653 120.301 121.223 -0.449 0.000 2.341 72 L HA 0.122 4.461 4.340 -0.000 0.000 0.214 72 L C 2.398 179.104 176.870 -0.274 0.000 1.115 72 L CA 0.864 55.445 54.840 -0.431 0.000 0.820 72 L CB -0.112 41.656 42.059 -0.486 0.000 0.944 72 L HN 0.495 nan 8.230 nan 0.000 0.452 73 G N -0.626 108.033 108.800 -0.234 0.000 2.492 73 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 73 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 73 G C 1.697 176.675 174.900 0.130 0.000 1.147 73 G CA -0.057 45.035 45.100 -0.013 0.000 0.809 73 G HN 0.193 nan 8.290 nan 0.000 0.533 74 R N 0.573 121.147 120.500 0.124 0.000 2.153 74 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 74 R C 2.223 178.527 176.300 0.006 0.000 1.072 74 R CA 1.793 57.992 56.100 0.165 0.000 0.990 74 R CB -0.141 30.232 30.300 0.122 0.000 0.889 74 R HN 0.414 nan 8.270 nan 0.000 0.452 75 T N -2.193 112.293 114.554 -0.112 0.000 3.037 75 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 75 T C 1.618 176.297 174.700 -0.035 0.000 1.079 75 T CA 0.014 62.058 62.100 -0.094 0.000 1.067 75 T CB 0.272 69.024 68.868 -0.192 0.000 0.948 75 T HN 0.128 nan 8.240 nan 0.000 0.496 76 L N 0.544 121.744 121.223 -0.039 0.000 2.664 76 L HA 0.440 4.780 4.340 -0.000 0.000 0.233 76 L C 1.643 178.520 176.870 0.013 0.000 1.113 76 L CA 0.285 55.119 54.840 -0.010 0.000 0.896 76 L CB 0.034 42.071 42.059 -0.036 0.000 1.163 76 L HN 0.548 nan 8.230 nan 0.000 0.497 77 G N 0.972 109.794 108.800 0.037 0.000 2.171 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.238 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.238 77 G C 0.111 175.043 174.900 0.052 0.000 1.039 77 G CA -0.327 44.803 45.100 0.050 0.000 0.759 77 G HN 0.113 nan 8.290 nan 0.000 0.501 78 L N -0.060 121.214 121.223 0.084 0.000 3.034 78 L HA 0.489 4.829 4.340 -0.000 0.000 0.245 78 L C 0.685 177.614 176.870 0.098 0.000 1.295 78 L CA -0.383 54.496 54.840 0.065 0.000 1.068 78 L CB -0.779 41.345 42.059 0.108 0.000 1.426 78 L HN 0.366 nan 8.230 nan 0.000 0.531 79 Y N -0.298 120.037 120.300 0.059 0.000 2.675 79 Y HA 0.543 5.093 4.550 -0.000 0.000 0.248 79 Y C 1.114 177.017 175.900 0.006 0.000 1.161 79 Y CA -0.375 57.772 58.100 0.079 0.000 1.203 79 Y CB 0.751 39.280 38.460 0.115 0.000 1.262 79 Y HN 0.277 nan 8.280 nan 0.000 0.544 80 G N 1.019 109.903 108.800 0.141 0.000 2.612 80 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 80 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 80 G C 0.312 175.240 174.900 0.046 0.000 1.274 80 G CA -0.317 44.827 45.100 0.073 0.000 0.849 80 G HN 0.291 nan 8.290 nan 0.000 0.595 81 K N -0.499 119.912 120.400 0.018 0.000 2.404 81 K HA 0.353 4.672 4.320 -0.000 0.000 0.194 81 K C 0.407 177.010 176.600 0.005 0.000 1.023 81 K CA 1.179 57.470 56.287 0.007 0.000 1.094 81 K CB 0.297 32.797 32.500 -0.001 0.000 0.841 81 K HN 0.879 nan 8.250 nan 0.000 0.523 82 D N -0.725 119.679 120.400 0.007 0.000 2.779 82 D HA -0.046 4.594 4.640 -0.000 0.000 0.331 82 D C 0.126 176.420 176.300 -0.010 0.000 1.331 82 D CA -0.704 53.293 54.000 -0.005 0.000 0.866 82 D CB 0.504 41.302 40.800 -0.003 0.000 1.409 82 D HN -0.111 nan 8.370 nan 0.000 0.486 83 Q N -1.130 118.659 119.800 -0.020 0.000 2.369 83 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 83 Q C 1.645 177.640 176.000 -0.009 0.000 0.963 83 Q CA 1.473 57.259 55.803 -0.028 0.000 0.894 83 Q CB 0.084 28.803 28.738 -0.032 0.000 0.965 83 Q HN 0.535 nan 8.270 nan 0.000 0.475 84 Q N 0.079 119.879 119.800 0.001 0.000 2.402 84 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 84 Q C 1.494 177.504 176.000 0.018 0.000 0.919 84 Q CA 0.926 56.734 55.803 0.008 0.000 0.923 84 Q CB 0.207 28.947 28.738 0.003 0.000 1.048 84 Q HN 0.297 nan 8.270 nan 0.000 0.515 85 E N -0.241 119.973 120.200 0.024 0.000 2.299 85 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 85 E C 1.556 178.200 176.600 0.073 0.000 0.998 85 E CA 0.773 57.193 56.400 0.032 0.000 0.851 85 E CB -0.060 29.655 29.700 0.026 0.000 0.795 85 E HN 0.498 nan 8.360 nan 0.000 0.492 86 A N 0.643 123.526 122.820 0.104 0.000 2.067 86 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 86 A C 2.190 179.909 177.584 0.224 0.000 1.156 86 A CA 1.105 53.287 52.037 0.242 0.000 0.683 86 A CB -0.256 18.774 19.000 0.049 0.000 0.808 86 A HN 0.354 nan 8.150 nan 0.000 0.455 87 A N -0.919 121.965 122.820 0.106 0.000 2.132 87 A HA 0.344 4.664 4.320 -0.000 0.000 0.213 87 A C 1.834 179.451 177.584 0.055 0.000 1.154 87 A CA 0.537 52.624 52.037 0.082 0.000 0.753 87 A CB -0.217 18.808 19.000 0.043 0.000 0.826 87 A HN 0.417 nan 8.150 nan 0.000 0.469 88 L N -1.099 120.147 121.223 0.038 0.000 2.477 88 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 88 L C 1.952 178.812 176.870 -0.017 0.000 1.106 88 L CA 0.300 55.142 54.840 0.003 0.000 0.851 88 L CB 0.225 42.280 42.059 -0.006 0.000 0.994 88 L HN 0.211 nan 8.230 nan 0.000 0.462 89 V N -0.758 119.149 119.914 -0.011 0.000 2.878 89 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 89 V C 1.772 177.796 176.094 -0.116 0.000 1.075 89 V CA 1.255 63.477 62.300 -0.130 0.000 1.096 89 V CB 0.029 31.748 31.823 -0.173 0.000 0.724 89 V HN 0.309 nan 8.190 nan 0.000 0.467 90 D N -0.690 119.745 120.400 0.059 0.000 2.323 90 D HA -0.035 4.604 4.640 -0.000 0.000 0.209 90 D C 1.906 178.253 176.300 0.078 0.000 0.973 90 D CA 0.702 54.783 54.000 0.136 0.000 0.874 90 D CB 0.256 41.176 40.800 0.200 0.000 0.930 90 D HN 0.331 nan 8.370 nan 0.000 0.521 91 M N -0.295 119.326 119.600 0.035 0.000 2.501 91 M HA -0.023 4.457 4.480 -0.000 0.000 0.261 91 M C 0.972 177.279 176.300 0.013 0.000 1.129 91 M CA 0.581 55.891 55.300 0.017 0.000 1.126 91 M CB 0.606 33.200 32.600 -0.010 0.000 1.359 91 M HN -0.191 nan 8.290 nan 0.000 0.471 92 V N 0.267 120.191 119.914 0.016 0.000 3.174 92 V HA -0.083 4.037 4.120 -0.000 0.000 0.254 92 V C 1.914 178.098 176.094 0.150 0.000 1.120 92 V CA 1.185 63.544 62.300 0.099 0.000 1.114 92 V CB -0.742 31.124 31.823 0.071 0.000 0.756 92 V HN 0.588 nan 8.190 nan 0.000 0.467 93 N N 0.469 119.199 118.700 0.051 0.000 2.368 93 N HA -0.138 4.602 4.740 -0.000 0.000 0.176 93 N C 1.324 176.904 175.510 0.116 0.000 1.021 93 N CA 1.134 54.228 53.050 0.074 0.000 0.888 93 N CB 0.256 38.821 38.487 0.130 0.000 0.995 93 N HN 0.378 nan 8.380 nan 0.000 0.437 94 D N -0.207 120.259 120.400 0.111 0.000 2.178 94 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 94 D C 1.749 178.118 176.300 0.115 0.000 0.974 94 D CA 0.997 55.057 54.000 0.100 0.000 0.841 94 D CB -0.367 40.481 40.800 0.080 0.000 0.953 94 D HN 0.430 nan 8.370 nan 0.000 0.478 95 G N -0.274 108.622 108.800 0.160 0.000 2.408 95 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 95 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 95 G C 1.695 176.816 174.900 0.368 0.000 1.156 95 G CA 0.219 45.467 45.100 0.247 0.000 0.793 95 G HN 0.199 nan 8.290 nan 0.000 0.535 96 V N 0.909 120.990 119.914 0.278 0.000 2.515 96 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 96 V C 2.530 178.653 176.094 0.047 0.000 1.058 96 V CA 2.170 64.486 62.300 0.025 0.000 1.064 96 V CB 0.084 31.864 31.823 -0.072 0.000 0.675 96 V HN 0.575 nan 8.190 nan 0.000 0.461 97 E N 0.109 120.359 120.200 0.083 0.000 2.299 97 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 97 E C 1.563 178.218 176.600 0.093 0.000 0.998 97 E CA 0.904 57.346 56.400 0.071 0.000 0.851 97 E CB -0.119 29.618 29.700 0.062 0.000 0.795 97 E HN 0.525 nan 8.360 nan 0.000 0.492 98 D N -0.005 120.462 120.400 0.112 0.000 2.224 98 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 98 D C 1.507 177.892 176.300 0.143 0.000 0.965 98 D CA 0.550 54.618 54.000 0.114 0.000 0.852 98 D CB 0.080 40.944 40.800 0.106 0.000 0.947 98 D HN 0.248 nan 8.370 nan 0.000 0.494 99 L N 0.154 121.473 121.223 0.159 0.000 2.477 99 L HA 0.164 4.504 4.340 -0.000 0.000 0.220 99 L C 1.865 178.901 176.870 0.278 0.000 1.106 99 L CA 0.762 55.728 54.840 0.211 0.000 0.851 99 L CB -0.041 42.116 42.059 0.163 0.000 0.994 99 L HN -0.209 nan 8.230 nan 0.000 0.462 100 R N -1.683 118.926 120.500 0.181 0.000 2.161 100 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 100 R C 1.796 178.226 176.300 0.217 0.000 1.055 100 R CA 1.195 57.388 56.100 0.155 0.000 0.996 100 R CB -0.334 29.999 30.300 0.054 0.000 0.901 100 R HN 0.448 nan 8.270 nan 0.000 0.456 101 C N 1.139 120.548 119.300 0.181 0.000 2.500 101 C HA 0.081 4.541 4.460 -0.000 0.000 0.273 101 C C 1.791 176.893 174.990 0.186 0.000 1.428 101 C CA 0.519 59.632 59.018 0.159 0.000 1.766 101 C CB -0.424 27.384 27.740 0.113 0.000 1.817 101 C HN 0.508 nan 8.230 nan 0.000 0.543 102 K N -0.963 119.589 120.400 0.254 0.000 2.348 102 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 102 K C 1.693 178.449 176.600 0.260 0.000 1.052 102 K CA 0.371 56.822 56.287 0.273 0.000 1.004 102 K CB -0.347 32.362 32.500 0.350 0.000 0.873 102 K HN 0.444 nan 8.250 nan 0.000 0.523 103 Y N 1.762 122.165 120.300 0.172 0.000 2.519 103 Y HA 0.215 4.765 4.550 -0.000 0.000 0.287 103 Y C 1.416 177.309 175.900 -0.013 0.000 1.128 103 Y CA 0.288 58.388 58.100 -0.001 0.000 1.282 103 Y CB 0.133 38.660 38.460 0.110 0.000 1.027 103 Y HN -0.093 nan 8.280 nan 0.000 0.551 104 I N -0.331 120.394 120.570 0.258 0.000 3.226 104 I HA -0.108 4.062 4.170 -0.000 0.000 0.277 104 I C 2.358 178.599 176.117 0.208 0.000 1.243 104 I CA 1.050 62.508 61.300 0.262 0.000 1.459 104 I CB -0.151 38.017 38.000 0.280 0.000 1.093 104 I HN 0.311 nan 8.210 nan 0.000 0.453 105 S N 0.692 116.456 115.700 0.107 0.000 2.478 105 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 105 S C 1.831 176.442 174.600 0.018 0.000 1.008 105 S CA 0.205 58.460 58.200 0.092 0.000 0.928 105 S CB -0.063 63.185 63.200 0.079 0.000 0.781 105 S HN 0.385 nan 8.310 nan 0.000 0.518 106 L N 0.597 121.758 121.223 -0.103 0.000 2.341 106 L HA 0.416 4.756 4.340 -0.000 0.000 0.214 106 L C 1.659 178.446 176.870 -0.138 0.000 1.115 106 L CA 0.984 55.718 54.840 -0.176 0.000 0.820 106 L CB -0.117 41.689 42.059 -0.422 0.000 0.944 106 L HN 0.300 nan 8.230 nan 0.000 0.452 107 I N -1.364 119.071 120.570 -0.225 0.000 3.728 107 I HA -0.040 4.130 4.170 -0.000 0.000 0.307 107 I C 0.779 176.543 176.117 -0.587 0.000 1.276 107 I CA 0.757 61.822 61.300 -0.391 0.000 1.285 107 I CB -0.360 37.287 38.000 -0.588 0.000 1.038 107 I HN 0.295 nan 8.210 nan 0.000 0.445 108 Y N 0.150 120.403 120.300 -0.077 0.000 2.527 108 Y HA 0.069 4.619 4.550 -0.000 0.000 0.247 108 Y C 1.477 177.361 175.900 -0.027 0.000 1.138 108 Y CA 0.219 58.287 58.100 -0.053 0.000 1.228 108 Y CB 0.511 38.948 38.460 -0.037 0.000 1.252 108 Y HN 0.081 nan 8.280 nan 0.000 0.531 109 T N -4.446 110.152 114.554 0.074 0.000 3.259 109 T HA 0.165 4.515 4.350 -0.000 0.000 0.287 109 T C 0.469 175.188 174.700 0.032 0.000 0.874 109 T CA 0.051 62.186 62.100 0.057 0.000 0.878 109 T CB -0.055 68.854 68.868 0.069 0.000 1.223 109 T HN 0.013 nan 8.240 nan 0.000 0.630 110 N N -0.112 118.600 118.700 0.019 0.000 2.162 110 N HA 0.176 4.916 4.740 -0.000 0.000 0.232 110 N C 0.253 175.755 175.510 -0.014 0.000 1.361 110 N CA -0.432 52.620 53.050 0.004 0.000 0.786 110 N CB -0.024 38.460 38.487 -0.004 0.000 1.290 110 N HN 0.209 nan 8.380 nan 0.000 0.505 111 Y N 1.474 121.698 120.300 -0.127 0.000 2.348 111 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 111 Y C 0.514 176.354 175.900 -0.101 0.000 1.173 111 Y CA 2.088 60.096 58.100 -0.153 0.000 1.263 111 Y CB 0.462 38.807 38.460 -0.191 0.000 0.974 111 Y HN 0.173 nan 8.280 nan 0.000 0.547 112 E N -2.046 118.099 120.200 -0.092 0.000 2.641 112 E HA 0.344 4.694 4.350 -0.000 0.000 0.224 112 E C 1.168 177.719 176.600 -0.081 0.000 0.951 112 E CA 0.561 56.888 56.400 -0.121 0.000 1.102 112 E CB 0.459 30.158 29.700 -0.002 0.000 1.091 112 E HN 0.272 nan 8.360 nan 0.000 0.507 113 A N 0.530 123.313 122.820 -0.061 0.000 2.303 113 A HA 0.549 4.869 4.320 -0.000 0.000 0.217 113 A C 1.461 179.023 177.584 -0.037 0.000 1.205 113 A CA 0.596 52.612 52.037 -0.035 0.000 0.875 113 A CB 0.343 19.334 19.000 -0.015 0.000 0.910 113 A HN 0.221 nan 8.150 nan 0.000 0.501 114 G N -0.758 108.005 108.800 -0.061 0.000 4.802 114 G HA2 0.100 4.060 3.960 -0.000 0.000 0.238 114 G HA3 0.100 4.060 3.960 -0.000 0.000 0.238 114 G C 0.787 175.662 174.900 -0.042 0.000 0.974 114 G CA 0.452 45.532 45.100 -0.033 0.000 0.798 114 G HN 0.167 nan 8.290 nan 0.000 0.301 115 K N 0.916 121.230 120.400 -0.144 0.000 2.519 115 K HA -0.059 4.260 4.320 -0.000 0.000 0.196 115 K C 0.681 177.255 176.600 -0.044 0.000 1.041 115 K CA 1.116 57.289 56.287 -0.190 0.000 0.954 115 K CB 0.096 32.293 32.500 -0.505 0.000 0.774 115 K HN 0.188 nan 8.250 nan 0.000 0.480 116 D N 0.616 120.999 120.400 -0.028 0.000 2.346 116 D HA -0.040 4.599 4.640 -0.000 0.000 0.206 116 D C 0.803 177.124 176.300 0.034 0.000 1.001 116 D CA 0.546 54.548 54.000 0.004 0.000 0.871 116 D CB 0.277 41.068 40.800 -0.015 0.000 0.943 116 D HN 0.369 nan 8.370 nan 0.000 0.518 117 D N -0.422 120.008 120.400 0.051 0.000 2.366 117 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 117 D C 1.541 177.888 176.300 0.079 0.000 1.022 117 D CA 0.020 54.051 54.000 0.051 0.000 0.868 117 D CB 0.014 40.840 40.800 0.044 0.000 0.953 117 D HN 0.247 nan 8.370 nan 0.000 0.514 118 Y N 1.938 122.237 120.300 -0.001 0.000 2.516 118 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 118 Y C 1.873 177.795 175.900 0.036 0.000 1.131 118 Y CA 0.656 58.770 58.100 0.023 0.000 1.281 118 Y CB 0.219 38.694 38.460 0.024 0.000 1.013 118 Y HN -0.253 nan 8.280 nan 0.000 0.554 119 V N -0.117 119.850 119.914 0.088 0.000 2.825 119 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 119 V C 1.820 177.902 176.094 -0.020 0.000 1.068 119 V CA 1.329 63.650 62.300 0.035 0.000 1.088 119 V CB -0.249 31.628 31.823 0.090 0.000 0.733 119 V HN 0.178 nan 8.190 nan 0.000 0.468 120 K N 1.106 121.502 120.400 -0.006 0.000 2.360 120 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 120 K C 1.847 178.426 176.600 -0.035 0.000 1.046 120 K CA 1.281 57.562 56.287 -0.010 0.000 0.945 120 K CB -0.169 32.331 32.500 -0.000 0.000 0.750 120 K HN 0.485 nan 8.250 nan 0.000 0.464 121 A N 0.344 123.113 122.820 -0.085 0.000 2.252 121 A HA 0.061 4.380 4.320 -0.000 0.000 0.213 121 A C 1.727 179.209 177.584 -0.171 0.000 1.188 121 A CA -0.069 51.897 52.037 -0.118 0.000 0.863 121 A CB -0.010 18.904 19.000 -0.143 0.000 0.893 121 A HN 0.126 nan 8.150 nan 0.000 0.495 122 L N 0.934 122.035 121.223 -0.205 0.000 2.043 122 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 122 L C -0.864 175.956 176.870 -0.083 0.000 1.075 122 L CA 2.416 57.124 54.840 -0.219 0.000 0.752 122 L CB -1.132 40.835 42.059 -0.152 0.000 0.891 122 L HN 0.170 nan 8.230 nan 0.000 0.432 123 P HA -0.071 nan 4.420 nan 0.000 0.215 123 P C 1.662 179.061 177.300 0.166 0.000 1.157 123 P CA 1.720 64.967 63.100 0.245 0.000 0.863 123 P CB -0.395 31.408 31.700 0.171 0.000 0.787 124 G N -0.080 108.753 108.800 0.054 0.000 2.462 124 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 124 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 124 G C 1.450 176.348 174.900 -0.005 0.000 1.121 124 G CA 0.583 45.698 45.100 0.025 0.000 0.758 124 G HN 0.283 nan 8.290 nan 0.000 0.559 125 Q N -0.483 119.287 119.800 -0.050 0.000 2.398 125 Q HA 0.245 4.585 4.340 -0.000 0.000 0.204 125 Q C 2.334 178.310 176.000 -0.040 0.000 0.932 125 Q CA 0.261 56.028 55.803 -0.060 0.000 0.916 125 Q CB 0.247 28.901 28.738 -0.139 0.000 1.024 125 Q HN 0.488 nan 8.270 nan 0.000 0.504 126 L N -0.034 121.114 121.223 -0.125 0.000 2.515 126 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 126 L C 2.229 178.925 176.870 -0.290 0.000 1.079 126 L CA -0.000 54.674 54.840 -0.276 0.000 0.857 126 L CB -0.044 41.607 42.059 -0.680 0.000 1.050 126 L HN -0.021 nan 8.230 nan 0.000 0.476 127 K N 1.192 121.565 120.400 -0.045 0.000 2.113 127 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 127 K C -0.581 176.027 176.600 0.012 0.000 1.047 127 K CA 1.607 57.999 56.287 0.175 0.000 0.928 127 K CB -1.049 31.576 32.500 0.208 0.000 0.716 127 K HN 0.241 nan 8.250 nan 0.000 0.446 128 P HA -0.078 nan 4.420 nan 0.000 0.222 128 P C 0.815 177.861 177.300 -0.424 0.000 1.147 128 P CA 1.028 63.961 63.100 -0.278 0.000 0.790 128 P CB -0.081 31.377 31.700 -0.403 0.000 0.780 129 F N -0.952 118.899 119.950 -0.164 0.000 2.776 129 F HA 0.113 4.640 4.527 0.000 0.000 0.300 129 F C 2.189 177.869 175.800 -0.199 0.000 1.116 129 F CA 0.460 58.342 58.000 -0.197 0.000 1.375 129 F CB -0.217 38.641 39.000 -0.237 0.000 1.109 129 F HN -0.070 nan 8.300 nan 0.000 0.585 130 E N -0.186 120.011 120.200 -0.006 0.000 2.307 130 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 130 E C 1.888 178.493 176.600 0.009 0.000 0.975 130 E CA 1.037 57.459 56.400 0.036 0.000 0.878 130 E CB -0.123 29.719 29.700 0.236 0.000 0.845 130 E HN 0.107 nan 8.360 nan 0.000 0.488 131 T N 0.917 115.458 114.554 -0.023 0.000 2.821 131 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 131 T C 1.615 176.275 174.700 -0.068 0.000 1.046 131 T CA 1.197 63.272 62.100 -0.042 0.000 1.139 131 T CB -0.097 68.730 68.868 -0.069 0.000 0.871 131 T HN 0.145 nan 8.240 nan 0.000 0.454 132 L N 0.078 121.239 121.223 -0.103 0.000 2.209 132 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 132 L C 2.269 179.093 176.870 -0.076 0.000 1.094 132 L CA 0.600 55.381 54.840 -0.099 0.000 0.790 132 L CB -0.439 41.541 42.059 -0.132 0.000 0.932 132 L HN 0.188 nan 8.230 nan 0.000 0.447 133 L N -0.189 120.983 121.223 -0.086 0.000 2.376 133 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 133 L C 2.440 179.284 176.870 -0.044 0.000 1.133 133 L CA 0.957 55.745 54.840 -0.086 0.000 0.816 133 L CB -0.201 41.776 42.059 -0.136 0.000 0.933 133 L HN 0.371 nan 8.230 nan 0.000 0.449 134 S N -1.878 113.802 115.700 -0.033 0.000 2.528 134 S HA -0.043 4.427 4.470 -0.000 0.000 0.219 134 S C 1.433 176.021 174.600 -0.020 0.000 0.985 134 S CA -0.111 58.078 58.200 -0.019 0.000 0.914 134 S CB 0.066 63.259 63.200 -0.011 0.000 0.776 134 S HN 0.526 nan 8.310 nan 0.000 0.526 135 Q N 0.762 120.545 119.800 -0.028 0.000 2.247 135 Q HA 0.325 4.665 4.340 -0.000 0.000 0.211 135 Q C -0.199 175.790 176.000 -0.019 0.000 0.861 135 Q CA -0.165 55.624 55.803 -0.024 0.000 0.949 135 Q CB 0.059 28.778 28.738 -0.033 0.000 1.115 135 Q HN 0.481 nan 8.270 nan 0.000 0.507 136 N N 0.477 119.167 118.700 -0.018 0.000 2.314 136 N HA 0.028 4.768 4.740 -0.000 0.000 0.304 136 N C 0.123 175.634 175.510 0.002 0.000 1.073 136 N CA -0.213 52.834 53.050 -0.004 0.000 0.822 136 N CB 0.944 39.430 38.487 -0.002 0.000 1.280 136 N HN -0.153 nan 8.380 nan 0.000 0.489 137 Q N 1.970 121.778 119.800 0.013 0.000 2.130 137 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 137 Q C 0.584 176.587 176.000 0.005 0.000 0.815 137 Q CA 1.864 57.676 55.803 0.014 0.000 1.399 137 Q CB -1.479 27.275 28.738 0.028 0.000 2.049 137 Q HN 1.135 nan 8.270 nan 0.000 0.578 138 G N -2.068 106.731 108.800 -0.001 0.000 2.132 138 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.234 138 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.234 138 G C 0.731 175.628 174.900 -0.005 0.000 0.989 138 G CA 0.741 45.839 45.100 -0.004 0.000 0.676 138 G HN 1.397 nan 8.290 nan 0.000 0.522 139 G N -1.060 107.735 108.800 -0.009 0.000 2.157 139 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 139 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 139 G C 0.822 175.722 174.900 0.001 0.000 0.979 139 G CA 1.062 46.156 45.100 -0.011 0.000 0.650 139 G HN 0.965 nan 8.290 nan 0.000 0.529 140 K N 0.871 121.266 120.400 -0.007 0.000 2.444 140 K HA 0.306 4.626 4.320 -0.000 0.000 0.193 140 K C 1.666 178.227 176.600 -0.065 0.000 1.024 140 K CA 1.082 57.354 56.287 -0.025 0.000 1.077 140 K CB -0.015 32.476 32.500 -0.016 0.000 0.833 140 K HN 0.818 nan 8.250 nan 0.000 0.517 141 T N -3.816 110.703 114.554 -0.059 0.000 2.544 141 T HA 0.483 4.833 4.350 -0.000 0.000 0.244 141 T C 0.233 174.817 174.700 -0.193 0.000 0.829 141 T CA -0.801 61.205 62.100 -0.157 0.000 1.210 141 T CB 0.179 69.112 68.868 0.110 0.000 1.487 141 T HN -0.165 nan 8.240 nan 0.000 0.488 142 F N -0.160 119.842 119.950 0.087 0.000 2.291 142 F HA 0.567 5.094 4.527 -0.000 0.000 0.305 142 F C 1.879 177.733 175.800 0.091 0.000 1.171 142 F CA -1.333 56.757 58.000 0.151 0.000 1.090 142 F CB -0.146 38.864 39.000 0.017 0.000 1.436 142 F HN 0.354 nan 8.300 nan 0.000 0.509 143 I N 0.067 120.796 120.570 0.266 0.000 2.567 143 I HA -0.033 4.137 4.170 -0.000 0.000 0.257 143 I C -0.150 175.981 176.117 0.024 0.000 1.184 143 I CA 1.131 62.450 61.300 0.033 0.000 1.451 143 I CB -0.103 37.900 38.000 0.005 0.000 1.089 143 I HN 0.122 nan 8.210 nan 0.000 0.441 144 V N -0.450 119.501 119.914 0.062 0.000 2.969 144 V HA 0.650 4.770 4.120 -0.000 0.000 0.304 144 V C 0.251 176.370 176.094 0.042 0.000 1.192 144 V CA -0.576 61.738 62.300 0.023 0.000 0.962 144 V CB 0.931 32.739 31.823 -0.025 0.000 1.045 144 V HN 0.428 nan 8.190 nan 0.000 0.428 145 G N 3.087 111.908 108.800 0.036 0.000 2.682 145 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 145 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 145 G C 0.155 175.108 174.900 0.089 0.000 1.333 145 G CA 0.597 45.719 45.100 0.037 0.000 0.904 145 G HN 0.778 nan 8.290 nan 0.000 0.569 146 D N 0.608 121.047 120.400 0.065 0.000 2.360 146 D HA 0.084 4.723 4.640 -0.000 0.000 0.210 146 D C 1.397 177.732 176.300 0.059 0.000 1.047 146 D CA 1.109 55.185 54.000 0.127 0.000 0.854 146 D CB 0.359 41.209 40.800 0.082 0.000 0.936 146 D HN 0.681 nan 8.370 nan 0.000 0.514 147 Q N 0.239 119.944 119.800 -0.158 0.000 2.241 147 Q HA 0.500 4.840 4.340 -0.000 0.000 0.262 147 Q C -0.374 175.050 176.000 -0.960 0.000 1.014 147 Q CA -0.807 54.715 55.803 -0.470 0.000 0.885 147 Q CB 2.115 30.704 28.738 -0.249 0.000 1.311 147 Q HN -0.036 nan 8.270 nan 0.000 0.461 148 I N 1.223 121.068 120.570 -1.209 0.000 2.764 148 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 148 I C -0.637 175.216 176.117 -0.440 0.000 1.045 148 I CA 0.049 60.702 61.300 -1.078 0.000 1.340 148 I CB 1.286 38.804 38.000 -0.802 0.000 1.436 148 I HN 0.947 nan 8.210 nan 0.000 0.567 149 S N 4.350 119.854 115.700 -0.327 0.000 2.697 149 S HA 0.366 4.836 4.470 -0.000 0.000 0.289 149 S C 0.368 174.863 174.600 -0.174 0.000 1.149 149 S CA -0.507 57.551 58.200 -0.237 0.000 0.850 149 S CB 0.993 63.996 63.200 -0.329 0.000 1.151 149 S HN 0.690 nan 8.310 nan 0.000 0.491 150 F N 0.140 120.031 119.950 -0.097 0.000 2.502 150 F HA 0.412 4.939 4.527 -0.000 0.000 0.298 150 F C 1.960 177.734 175.800 -0.043 0.000 1.111 150 F CA 0.443 58.434 58.000 -0.015 0.000 1.445 150 F CB -0.838 38.059 39.000 -0.171 0.000 1.081 150 F HN 0.644 nan 8.300 nan 0.000 0.558 151 A N 0.172 122.436 122.820 -0.927 0.000 2.119 151 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 151 A C 1.879 179.329 177.584 -0.224 0.000 1.153 151 A CA 1.371 53.047 52.037 -0.602 0.000 0.692 151 A CB -0.788 17.829 19.000 -0.638 0.000 0.799 151 A HN 0.431 nan 8.150 nan 0.000 0.458 152 D N -1.778 118.488 120.400 -0.223 0.000 2.323 152 D HA -0.021 4.619 4.640 -0.000 0.000 0.209 152 D C 0.768 176.936 176.300 -0.221 0.000 0.973 152 D CA 0.898 54.801 54.000 -0.162 0.000 0.874 152 D CB 0.055 40.736 40.800 -0.199 0.000 0.930 152 D HN 0.633 nan 8.370 nan 0.000 0.521 153 Y N 0.101 120.391 120.300 -0.016 0.000 2.497 153 Y HA 0.135 4.685 4.550 -0.000 0.000 0.265 153 Y C 2.011 177.895 175.900 -0.026 0.000 1.111 153 Y CA 0.164 58.249 58.100 -0.026 0.000 1.288 153 Y CB -0.136 38.295 38.460 -0.048 0.000 1.082 153 Y HN -0.058 nan 8.280 nan 0.000 0.536 154 N N 0.066 118.834 118.700 0.114 0.000 2.395 154 N HA -0.087 4.653 4.740 -0.000 0.000 0.175 154 N C 1.681 177.179 175.510 -0.020 0.000 1.029 154 N CA 0.384 53.464 53.050 0.051 0.000 0.897 154 N CB 0.138 38.669 38.487 0.072 0.000 0.991 154 N HN 0.297 nan 8.380 nan 0.000 0.441 155 L N 0.852 122.048 121.223 -0.045 0.000 2.202 155 L HA 0.135 4.475 4.340 -0.000 0.000 0.205 155 L C 1.914 178.744 176.870 -0.067 0.000 1.083 155 L CA 0.790 55.546 54.840 -0.141 0.000 0.790 155 L CB -0.450 41.490 42.059 -0.198 0.000 0.942 155 L HN 0.131 nan 8.230 nan 0.000 0.452 156 L N -0.607 120.632 121.223 0.026 0.000 2.362 156 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 156 L C 1.916 178.797 176.870 0.017 0.000 1.134 156 L CA 1.951 56.816 54.840 0.040 0.000 0.807 156 L CB -0.850 41.188 42.059 -0.035 0.000 0.927 156 L HN 0.506 nan 8.230 nan 0.000 0.447 157 D N -0.508 119.900 120.400 0.013 0.000 2.201 157 D HA -0.151 4.489 4.640 -0.000 0.000 0.209 157 D C 2.018 178.297 176.300 -0.036 0.000 0.961 157 D CA 1.010 55.021 54.000 0.018 0.000 0.861 157 D CB 0.212 41.034 40.800 0.037 0.000 0.997 157 D HN 0.478 nan 8.370 nan 0.000 0.486 158 L N 0.602 121.779 121.223 -0.076 0.000 2.465 158 L HA 0.065 4.404 4.340 -0.000 0.000 0.224 158 L C 1.910 178.772 176.870 -0.013 0.000 1.145 158 L CA 0.540 55.308 54.840 -0.120 0.000 0.834 158 L CB -0.023 41.967 42.059 -0.116 0.000 0.944 158 L HN 0.023 nan 8.230 nan 0.000 0.451 159 L N -1.175 120.036 121.223 -0.020 0.000 2.477 159 L HA 0.021 4.361 4.340 -0.000 0.000 0.220 159 L C 1.868 178.768 176.870 0.050 0.000 1.106 159 L CA 0.280 55.129 54.840 0.015 0.000 0.851 159 L CB 0.065 42.123 42.059 -0.003 0.000 0.994 159 L HN 0.332 nan 8.230 nan 0.000 0.462 160 L N -0.276 120.966 121.223 0.032 0.000 2.354 160 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 160 L C 2.177 179.078 176.870 0.053 0.000 1.091 160 L CA 0.550 55.422 54.840 0.053 0.000 0.828 160 L CB 0.086 42.184 42.059 0.065 0.000 0.973 160 L HN 0.237 nan 8.230 nan 0.000 0.461 161 I N -4.535 116.030 120.570 -0.009 0.000 3.578 161 I HA -0.050 4.120 4.170 -0.000 0.000 0.295 161 I C 1.593 177.712 176.117 0.003 0.000 1.280 161 I CA 0.847 62.127 61.300 -0.033 0.000 1.347 161 I CB -0.415 37.477 38.000 -0.179 0.000 1.051 161 I HN 0.170 nan 8.210 nan 0.000 0.460 162 H N 0.462 119.574 119.070 0.070 0.000 2.551 162 H HA 0.223 4.779 4.556 -0.000 0.000 0.271 162 H C 1.505 176.907 175.328 0.124 0.000 0.984 162 H CA 0.067 56.201 56.048 0.143 0.000 1.164 162 H CB 0.594 30.407 29.762 0.086 0.000 1.437 162 H HN 0.230 nan 8.280 nan 0.000 0.550 163 E N -0.105 120.210 120.200 0.192 0.000 2.511 163 E HA 0.047 4.397 4.350 -0.000 0.000 0.209 163 E C 1.315 177.988 176.600 0.122 0.000 0.986 163 E CA 0.141 56.628 56.400 0.144 0.000 0.974 163 E CB 0.888 30.654 29.700 0.110 0.000 1.030 163 E HN 0.242 nan 8.360 nan 0.000 0.490 164 V N 1.073 121.062 119.914 0.124 0.000 3.354 164 V HA -0.032 4.088 4.120 -0.000 0.000 0.258 164 V C 1.967 178.132 176.094 0.117 0.000 1.159 164 V CA 0.912 63.273 62.300 0.102 0.000 1.125 164 V CB 0.154 32.029 31.823 0.086 0.000 0.774 164 V HN 0.209 nan 8.190 nan 0.000 0.464 165 L N -1.289 120.029 121.223 0.159 0.000 2.781 165 L HA 0.656 4.996 4.340 -0.000 0.000 0.245 165 L C 0.845 177.813 176.870 0.163 0.000 1.118 165 L CA 0.829 55.771 54.840 0.169 0.000 0.918 165 L CB 0.523 42.709 42.059 0.211 0.000 1.246 165 L HN 0.027 nan 8.230 nan 0.000 0.526 166 A N 0.545 123.468 122.820 0.172 0.000 3.415 166 A HA 0.577 4.897 4.320 -0.000 0.000 0.244 166 A C -2.691 174.968 177.584 0.125 0.000 0.988 166 A CA -0.916 51.211 52.037 0.150 0.000 0.991 166 A CB -0.457 18.655 19.000 0.186 0.000 1.240 166 A HN 0.098 nan 8.150 nan 0.000 0.541 167 P HA 0.190 nan 4.420 nan 0.000 0.263 167 P C 1.237 178.585 177.300 0.080 0.000 1.168 167 P CA 2.561 65.713 63.100 0.086 0.000 0.759 167 P CB 0.552 32.293 31.700 0.068 0.000 0.782 168 G N 2.252 111.100 108.800 0.081 0.000 2.162 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 168 G C 1.050 176.007 174.900 0.095 0.000 0.976 168 G CA 0.229 45.375 45.100 0.076 0.000 0.655 168 G HN 0.714 nan 8.290 nan 0.000 0.533 169 C N -0.676 118.695 119.300 0.118 0.000 2.448 169 C HA 0.427 4.887 4.460 -0.000 0.000 0.280 169 C C 2.352 177.484 174.990 0.237 0.000 1.398 169 C CA 0.858 59.967 59.018 0.152 0.000 1.774 169 C CB -1.037 26.787 27.740 0.138 0.000 1.888 169 C HN 0.433 nan 8.230 nan 0.000 0.519 170 L N 1.095 122.439 121.223 0.201 0.000 2.591 170 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 170 L C 1.420 178.433 176.870 0.239 0.000 1.133 170 L CA 0.675 55.677 54.840 0.270 0.000 0.880 170 L CB -0.694 41.458 42.059 0.155 0.000 1.033 170 L HN 0.254 nan 8.230 nan 0.000 0.450 171 D N 1.029 121.516 120.400 0.145 0.000 2.350 171 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 171 D C 1.884 178.181 176.300 -0.005 0.000 0.968 171 D CA 0.794 54.832 54.000 0.064 0.000 0.894 171 D CB 0.450 41.274 40.800 0.039 0.000 0.909 171 D HN 0.289 nan 8.370 nan 0.000 0.520 172 A N -0.598 122.181 122.820 -0.069 0.000 2.252 172 A HA 0.169 4.489 4.320 -0.000 0.000 0.213 172 A C 0.121 177.365 177.584 -0.566 0.000 1.188 172 A CA -0.166 51.648 52.037 -0.372 0.000 0.863 172 A CB 0.119 18.768 19.000 -0.585 0.000 0.893 172 A HN 0.046 nan 8.150 nan 0.000 0.495 173 F N -0.306 119.646 119.950 0.002 0.000 2.359 173 F HA 0.398 4.925 4.527 -0.000 0.000 0.369 173 F C -2.062 173.742 175.800 0.006 0.000 1.084 173 F CA -2.458 55.543 58.000 0.001 0.000 1.096 173 F CB 1.386 40.388 39.000 0.002 0.000 1.335 173 F HN -0.042 nan 8.300 nan 0.000 0.457 174 P HA -0.141 nan 4.420 nan 0.000 0.216 174 P C 1.716 179.069 177.300 0.088 0.000 1.153 174 P CA 1.329 64.475 63.100 0.076 0.000 0.848 174 P CB 0.332 32.052 31.700 0.033 0.000 0.787 175 L N -1.575 119.701 121.223 0.088 0.000 2.456 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 175 L C 2.069 178.990 176.870 0.085 0.000 1.148 175 L CA 0.849 55.728 54.840 0.066 0.000 0.825 175 L CB -0.654 41.423 42.059 0.030 0.000 0.937 175 L HN 0.027 nan 8.230 nan 0.000 0.450 176 L N -1.943 119.350 121.223 0.116 0.000 2.463 176 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 176 L C 2.308 179.277 176.870 0.166 0.000 1.088 176 L CA 0.212 55.125 54.840 0.121 0.000 0.849 176 L CB 0.044 42.140 42.059 0.061 0.000 1.012 176 L HN 0.116 nan 8.230 nan 0.000 0.468 177 S N 0.481 116.260 115.700 0.133 0.000 2.406 177 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 177 S C 2.013 176.658 174.600 0.075 0.000 1.030 177 S CA 0.909 59.168 58.200 0.100 0.000 0.958 177 S CB 0.112 63.363 63.200 0.084 0.000 0.811 177 S HN 0.410 nan 8.310 nan 0.000 0.489 178 A N 0.061 122.926 122.820 0.076 0.000 2.208 178 A HA 0.150 4.470 4.320 -0.000 0.000 0.209 178 A C 1.667 179.276 177.584 0.043 0.000 1.161 178 A CA 0.445 52.507 52.037 0.041 0.000 0.782 178 A CB -0.492 18.527 19.000 0.032 0.000 0.816 178 A HN 0.633 nan 8.150 nan 0.000 0.477 179 Y N -1.083 119.184 120.300 -0.055 0.000 2.503 179 Y HA 0.160 4.710 4.550 -0.000 0.000 0.277 179 Y C 1.532 177.378 175.900 -0.090 0.000 1.102 179 Y CA 0.918 58.961 58.100 -0.096 0.000 1.261 179 Y CB 0.317 38.726 38.460 -0.084 0.000 1.096 179 Y HN -0.009 nan 8.280 nan 0.000 0.546 180 V N 0.310 120.206 119.914 -0.030 0.000 3.406 180 V HA 0.063 4.183 4.120 -0.000 0.000 0.263 180 V C 2.189 178.215 176.094 -0.113 0.000 1.172 180 V CA 1.428 63.658 62.300 -0.115 0.000 1.140 180 V CB -0.371 31.482 31.823 0.050 0.000 0.784 180 V HN 0.614 nan 8.190 nan 0.000 0.467 181 G N 1.345 110.098 108.800 -0.079 0.000 2.441 181 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.212 181 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.212 181 G C 1.531 176.376 174.900 -0.091 0.000 1.164 181 G CA 0.387 45.451 45.100 -0.060 0.000 0.811 181 G HN 0.587 nan 8.290 nan 0.000 0.535 182 R N -0.398 120.022 120.500 -0.133 0.000 2.299 182 R HA 0.319 4.659 4.340 -0.000 0.000 0.197 182 R C 1.595 177.780 176.300 -0.190 0.000 0.971 182 R CA 0.237 56.249 56.100 -0.145 0.000 1.030 182 R CB -0.220 29.986 30.300 -0.158 0.000 0.932 182 R HN 0.255 nan 8.270 nan 0.000 0.477 183 L N 0.428 121.498 121.223 -0.256 0.000 2.463 183 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 183 L C 1.496 178.295 176.870 -0.119 0.000 1.088 183 L CA 1.154 55.843 54.840 -0.251 0.000 0.849 183 L CB 0.498 42.287 42.059 -0.449 0.000 1.012 183 L HN 0.091 nan 8.230 nan 0.000 0.468 184 S N -0.788 114.852 115.700 -0.101 0.000 2.524 184 S HA 0.175 4.645 4.470 -0.000 0.000 0.216 184 S C 1.837 176.422 174.600 -0.025 0.000 0.987 184 S CA 0.545 58.718 58.200 -0.045 0.000 0.909 184 S CB 0.169 63.345 63.200 -0.040 0.000 0.781 184 S HN 0.349 nan 8.310 nan 0.000 0.521 185 A N 1.549 124.346 122.820 -0.038 0.000 2.218 185 A HA 0.174 4.494 4.320 -0.000 0.000 0.209 185 A C 0.895 178.477 177.584 -0.005 0.000 1.168 185 A CA -0.121 51.903 52.037 -0.021 0.000 0.804 185 A CB -0.091 18.889 19.000 -0.033 0.000 0.834 185 A HN 0.321 nan 8.150 nan 0.000 0.482 186 R N 0.569 121.069 120.500 0.001 0.000 2.404 186 R HA 0.150 4.490 4.340 -0.000 0.000 0.315 186 R C -1.879 174.445 176.300 0.041 0.000 1.032 186 R CA -1.353 54.765 56.100 0.030 0.000 0.992 186 R CB 0.279 30.613 30.300 0.057 0.000 0.959 186 R HN 0.155 nan 8.270 nan 0.000 0.428 187 P HA -0.163 nan 4.420 nan 0.000 0.216 187 P C 0.178 177.513 177.300 0.060 0.000 1.150 187 P CA 1.313 64.439 63.100 0.044 0.000 0.837 187 P CB 0.283 32.005 31.700 0.037 0.000 0.786 188 K N -1.266 119.172 120.400 0.062 0.000 2.365 188 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 188 K C 1.644 178.296 176.600 0.087 0.000 1.045 188 K CA 0.703 57.030 56.287 0.066 0.000 0.962 188 K CB -0.366 32.164 32.500 0.050 0.000 0.759 188 K HN 0.126 nan 8.250 nan 0.000 0.469 189 L N -0.300 120.981 121.223 0.096 0.000 2.717 189 L HA 0.208 4.548 4.340 -0.000 0.000 0.239 189 L C 1.550 178.488 176.870 0.112 0.000 1.086 189 L CA 0.787 55.705 54.840 0.129 0.000 0.897 189 L CB 0.238 42.371 42.059 0.123 0.000 1.214 189 L HN -0.121 nan 8.230 nan 0.000 0.508 190 K N 0.081 120.525 120.400 0.072 0.000 2.366 190 K HA 0.105 4.425 4.320 -0.000 0.000 0.198 190 K C 1.462 178.088 176.600 0.045 0.000 1.044 190 K CA 0.990 57.300 56.287 0.039 0.000 0.973 190 K CB 0.292 32.808 32.500 0.027 0.000 0.767 190 K HN 0.418 nan 8.250 nan 0.000 0.475 191 A N 0.263 123.130 122.820 0.079 0.000 1.997 191 A HA 0.020 4.339 4.320 -0.000 0.000 0.212 191 A C 1.651 179.299 177.584 0.107 0.000 1.178 191 A CA 0.013 52.097 52.037 0.078 0.000 0.698 191 A CB -0.433 18.616 19.000 0.082 0.000 0.842 191 A HN 0.407 nan 8.150 nan 0.000 0.458 192 F N -0.092 119.855 119.950 -0.006 0.000 2.407 192 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 192 F C 1.406 177.165 175.800 -0.068 0.000 1.097 192 F CA 0.827 58.826 58.000 -0.002 0.000 1.422 192 F CB 0.050 39.052 39.000 0.003 0.000 1.067 192 F HN 0.126 nan 8.300 nan 0.000 0.539 193 L N 0.049 121.151 121.223 -0.202 0.000 2.341 193 L HA 0.211 4.551 4.340 -0.000 0.000 0.214 193 L C 2.312 179.130 176.870 -0.087 0.000 1.115 193 L CA 1.384 56.004 54.840 -0.367 0.000 0.820 193 L CB -1.218 40.722 42.059 -0.197 0.000 0.944 193 L HN 0.221 nan 8.230 nan 0.000 0.452 194 A N -1.718 121.079 122.820 -0.038 0.000 2.267 194 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 194 A C 1.279 178.867 177.584 0.007 0.000 1.192 194 A CA 0.419 52.462 52.037 0.010 0.000 0.851 194 A CB -0.373 18.636 19.000 0.015 0.000 0.881 194 A HN 0.377 nan 8.150 nan 0.000 0.494 195 S N -0.144 115.541 115.700 -0.025 0.000 2.593 195 S HA 0.332 4.802 4.470 -0.000 0.000 0.269 195 S C -1.723 172.869 174.600 -0.014 0.000 1.334 195 S CA -0.715 57.475 58.200 -0.016 0.000 1.015 195 S CB 0.837 64.028 63.200 -0.015 0.000 0.912 195 S HN 0.080 nan 8.310 nan 0.000 0.541 196 P HA -0.021 nan 4.420 nan 0.000 0.222 196 P C 1.183 178.473 177.300 -0.017 0.000 1.153 196 P CA 0.994 64.087 63.100 -0.012 0.000 0.798 196 P CB -0.140 31.557 31.700 -0.005 0.000 0.796 197 E N -1.541 118.659 120.200 0.001 0.000 2.418 197 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 197 E C 1.436 178.054 176.600 0.030 0.000 1.026 197 E CA 0.592 57.011 56.400 0.032 0.000 0.862 197 E CB -0.521 29.228 29.700 0.082 0.000 0.799 197 E HN 0.281 nan 8.360 nan 0.000 0.518 198 Y N -0.064 120.114 120.300 -0.205 0.000 2.594 198 Y HA 0.178 4.728 4.550 -0.000 0.000 0.283 198 Y C 1.825 177.634 175.900 -0.151 0.000 1.140 198 Y CA 0.311 58.252 58.100 -0.267 0.000 1.261 198 Y CB 0.316 38.359 38.460 -0.695 0.000 1.358 198 Y HN -0.080 nan 8.280 nan 0.000 0.513 199 V N 1.617 121.435 119.914 -0.161 0.000 3.141 199 V HA -0.132 3.988 4.120 -0.000 0.000 0.265 199 V C 0.912 176.910 176.094 -0.160 0.000 1.126 199 V CA 1.674 63.870 62.300 -0.174 0.000 1.141 199 V CB -0.581 31.236 31.823 -0.010 0.000 0.743 199 V HN 0.417 nan 8.190 nan 0.000 0.492 200 N N -0.439 118.184 118.700 -0.128 0.000 2.236 200 N HA 0.260 5.000 4.740 -0.000 0.000 0.196 200 N C 0.127 175.581 175.510 -0.094 0.000 1.114 200 N CA 0.140 53.137 53.050 -0.088 0.000 0.859 200 N CB 0.473 38.930 38.487 -0.049 0.000 0.982 200 N HN 0.358 nan 8.380 nan 0.000 0.493 201 L N 1.566 122.705 121.223 -0.140 0.000 2.343 201 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 201 L C -2.138 174.649 176.870 -0.138 0.000 1.056 201 L CA -1.757 53.017 54.840 -0.109 0.000 0.804 201 L CB 1.486 43.493 42.059 -0.087 0.000 1.203 201 L HN -0.199 nan 8.230 nan 0.000 0.440 202 P HA 0.181 nan 4.420 nan 0.000 0.275 202 P C 0.756 178.018 177.300 -0.064 0.000 1.228 202 P CA -0.271 62.781 63.100 -0.080 0.000 0.786 202 P CB 0.992 32.656 31.700 -0.060 0.000 0.927 203 I N 0.544 121.080 120.570 -0.056 0.000 2.252 203 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 203 I C 0.718 176.871 176.117 0.060 0.000 1.102 203 I CA 1.663 62.958 61.300 -0.007 0.000 1.385 203 I CB -0.272 37.737 38.000 0.015 0.000 1.064 203 I HN 0.471 nan 8.210 nan 0.000 0.414 204 N N -0.856 117.865 118.700 0.036 0.000 2.906 204 N HA 0.377 5.116 4.740 -0.000 0.000 0.327 204 N C 0.645 176.188 175.510 0.055 0.000 1.344 204 N CA -0.126 52.979 53.050 0.091 0.000 0.823 204 N CB 0.706 39.191 38.487 -0.005 0.000 1.351 204 N HN -0.061 nan 8.380 nan 0.000 0.604 205 G N -1.007 107.876 108.800 0.138 0.000 3.020 205 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 205 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 205 G C 0.381 175.279 174.900 -0.003 0.000 1.144 205 G CA -0.016 45.113 45.100 0.049 0.000 0.760 205 G HN 0.636 nan 8.290 nan 0.000 0.548 206 N N -0.551 118.102 118.700 -0.078 0.000 2.205 206 N HA 0.204 4.944 4.740 -0.000 0.000 0.201 206 N C 1.510 176.898 175.510 -0.204 0.000 1.128 206 N CA 0.348 53.297 53.050 -0.168 0.000 0.867 206 N CB 0.126 38.422 38.487 -0.319 0.000 0.996 206 N HN 0.278 nan 8.380 nan 0.000 0.503 207 G N 0.069 108.763 108.800 -0.177 0.000 2.184 207 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 207 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 207 G C -0.110 174.648 174.900 -0.236 0.000 0.975 207 G CA 0.603 45.602 45.100 -0.167 0.000 0.642 207 G HN 0.480 nan 8.290 nan 0.000 0.536 208 K N 0.134 120.314 120.400 -0.366 0.000 2.090 208 K HA 0.655 4.975 4.320 -0.000 0.000 0.250 208 K C 0.492 176.845 176.600 -0.412 0.000 1.004 208 K CA 0.071 56.023 56.287 -0.558 0.000 0.919 208 K CB 1.027 32.951 32.500 -0.960 0.000 1.045 208 K HN 0.556 nan 8.250 nan 0.000 0.471 209 Q N 0.000 119.580 119.800 -0.367 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 209 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481