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 1md4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVVDQISFA 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 0.000 177.117 177.300 -0.305 0.000 1.155 2 P CA 0.000 62.934 63.100 -0.276 0.000 0.800 2 P CB 0.000 31.438 31.700 -0.437 0.000 0.726 3 Y N 1.226 121.502 120.300 -0.039 0.000 2.387 3 Y HA 0.690 5.244 4.550 0.007 0.000 0.336 3 Y C 0.126 175.932 175.900 -0.156 0.000 1.067 3 Y CA -0.269 57.726 58.100 -0.174 0.000 1.114 3 Y CB 2.139 40.616 38.460 0.028 0.000 1.208 3 Y HN -0.198 nan 8.280 nan 0.000 0.458 4 T N 2.732 117.135 114.554 -0.252 0.000 3.011 4 T HA 0.435 4.789 4.350 0.006 0.000 0.303 4 T C -1.227 173.372 174.700 -0.169 0.000 0.997 4 T CA -0.720 61.315 62.100 -0.108 0.000 1.007 4 T CB 1.010 69.812 68.868 -0.109 0.000 1.017 4 T HN 0.520 nan 8.240 nan 0.000 0.443 5 V N 2.591 122.566 119.914 0.102 0.000 2.370 5 V HA 0.816 4.940 4.120 0.006 0.000 0.283 5 V C -0.671 175.495 176.094 0.121 0.000 1.023 5 V CA -0.552 61.837 62.300 0.148 0.000 0.857 5 V CB 1.237 33.176 31.823 0.193 0.000 0.985 5 V HN 0.628 nan 8.190 nan 0.000 0.443 6 V N 7.867 127.824 119.914 0.073 0.000 2.333 6 V HA 0.611 4.735 4.120 0.006 0.000 0.274 6 V C -0.471 175.663 176.094 0.065 0.000 1.028 6 V CA -0.256 62.075 62.300 0.051 0.000 0.851 6 V CB 0.522 32.360 31.823 0.025 0.000 1.000 6 V HN 0.974 nan 8.190 nan 0.000 0.456 7 Y N 4.477 124.671 120.300 -0.178 0.000 2.689 7 Y HA 0.636 5.189 4.550 0.005 0.000 0.333 7 Y C -0.761 174.932 175.900 -0.345 0.000 1.208 7 Y CA -1.981 55.921 58.100 -0.330 0.000 1.055 7 Y CB 1.477 39.868 38.460 -0.115 0.000 1.304 7 Y HN 0.468 nan 8.280 nan 0.000 0.455 8 F N 3.772 123.333 119.950 -0.648 0.000 2.435 8 F HA 0.342 4.873 4.527 0.007 0.000 0.316 8 F C -1.632 173.970 175.800 -0.329 0.000 1.220 8 F CA -1.897 55.794 58.000 -0.515 0.000 1.241 8 F CB -0.037 38.557 39.000 -0.675 0.000 1.234 8 F HN 0.199 nan 8.300 nan 0.000 0.569 9 P HA 0.139 nan 4.420 nan 0.000 0.230 9 P C -0.961 176.351 177.300 0.020 0.000 1.791 9 P CA 0.316 63.437 63.100 0.036 0.000 1.020 9 P CB -0.154 31.567 31.700 0.036 0.000 1.977 10 V N -0.932 119.004 119.914 0.037 0.000 3.188 10 V HA 0.465 4.589 4.120 0.006 0.000 0.305 10 V C 1.173 177.394 176.094 0.212 0.000 1.232 10 V CA -1.159 61.182 62.300 0.068 0.000 1.043 10 V CB 2.368 34.211 31.823 0.033 0.000 1.068 10 V HN -0.032 nan 8.190 nan 0.000 0.439 11 R N 1.345 121.931 120.500 0.143 0.000 2.051 11 R HA 0.310 4.654 4.340 0.006 0.000 0.225 11 R C 1.773 178.243 176.300 0.282 0.000 1.155 11 R CA 1.302 57.498 56.100 0.160 0.000 0.945 11 R CB -0.872 29.423 30.300 -0.009 0.000 0.840 11 R HN 1.430 nan 8.270 nan 0.000 0.432 12 G N 1.414 110.366 108.800 0.254 0.000 2.672 12 G HA2 -0.419 3.545 3.960 0.006 0.000 0.356 12 G HA3 -0.419 3.545 3.960 0.006 0.000 0.356 12 G C 0.580 175.597 174.900 0.195 0.000 1.312 12 G CA 1.032 46.312 45.100 0.301 0.000 0.980 12 G HN 0.407 nan 8.290 nan 0.000 0.540 13 R N -0.784 119.819 120.500 0.172 0.000 2.339 13 R HA 0.181 4.525 4.340 0.006 0.000 0.199 13 R C 1.838 178.001 176.300 -0.229 0.000 1.018 13 R CA 0.716 56.799 56.100 -0.028 0.000 1.036 13 R CB -0.392 29.903 30.300 -0.009 0.000 0.899 13 R HN 0.384 nan 8.270 nan 0.000 0.473 14 C N -1.203 117.923 119.300 -0.289 0.000 3.070 14 C HA 0.303 4.767 4.460 0.006 0.000 0.280 14 C C 2.411 177.352 174.990 -0.083 0.000 1.264 14 C CA -0.212 58.625 59.018 -0.303 0.000 1.690 14 C CB 0.137 27.611 27.740 -0.442 0.000 2.049 14 C HN 0.549 nan 8.230 nan 0.000 0.636 15 A N 1.360 124.204 122.820 0.040 0.000 1.883 15 A HA -0.038 4.286 4.320 0.006 0.000 0.217 15 A C 2.352 179.999 177.584 0.104 0.000 1.186 15 A CA 2.277 54.415 52.037 0.168 0.000 0.624 15 A CB -0.902 18.221 19.000 0.205 0.000 0.822 15 A HN 0.552 nan 8.150 nan 0.000 0.444 16 A N 0.271 123.104 122.820 0.021 0.000 1.858 16 A HA -0.032 4.292 4.320 0.006 0.000 0.216 16 A C 2.156 179.641 177.584 -0.165 0.000 1.190 16 A CA 1.872 53.903 52.037 -0.011 0.000 0.617 16 A CB -0.936 18.067 19.000 0.004 0.000 0.827 16 A HN 1.081 nan 8.150 nan 0.000 0.443 17 L N -1.829 119.240 121.223 -0.258 0.000 2.131 17 L HA -0.028 4.316 4.340 0.006 0.000 0.210 17 L C 2.201 178.715 176.870 -0.593 0.000 1.092 17 L CA 2.057 56.632 54.840 -0.442 0.000 0.759 17 L CB -0.702 41.058 42.059 -0.498 0.000 0.903 17 L HN 0.186 nan 8.230 nan 0.000 0.435 18 R N -0.230 119.981 120.500 -0.481 0.000 2.075 18 R HA 0.031 4.375 4.340 0.006 0.000 0.232 18 R C 2.320 178.160 176.300 -0.766 0.000 1.126 18 R CA 1.900 57.607 56.100 -0.655 0.000 0.963 18 R CB -0.449 29.801 30.300 -0.084 0.000 0.858 18 R HN 0.409 nan 8.270 nan 0.000 0.435 19 M N 0.461 119.805 119.600 -0.427 0.000 2.117 19 M HA -0.183 4.300 4.480 0.006 0.000 0.262 19 M C 2.400 178.309 176.300 -0.653 0.000 1.065 19 M CA 1.516 56.588 55.300 -0.379 0.000 1.114 19 M CB -0.395 32.211 32.600 0.009 0.000 1.361 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.779 121.441 121.223 -0.936 0.000 1.989 20 L HA -0.247 4.096 4.340 0.006 0.000 0.211 20 L C 2.296 178.697 176.870 -0.782 0.000 1.071 20 L CA 1.516 55.548 54.840 -1.348 0.000 0.749 20 L CB -0.255 41.179 42.059 -1.042 0.000 0.890 20 L HN 0.264 nan 8.230 nan 0.000 0.431 21 L N -0.323 120.463 121.223 -0.727 0.000 2.012 21 L HA -0.230 4.114 4.340 0.006 0.000 0.210 21 L C 2.848 179.551 176.870 -0.279 0.000 1.073 21 L CA 1.292 55.796 54.840 -0.560 0.000 0.748 21 L CB -0.877 40.604 42.059 -0.963 0.000 0.891 21 L HN 0.404 nan 8.230 nan 0.000 0.431 22 A N -0.081 122.522 122.820 -0.361 0.000 1.858 22 A HA -0.297 4.027 4.320 0.006 0.000 0.216 22 A C 1.984 179.511 177.584 -0.095 0.000 1.190 22 A CA 2.167 54.115 52.037 -0.149 0.000 0.617 22 A CB -0.775 17.908 19.000 -0.528 0.000 0.827 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 D N -1.117 119.190 120.400 -0.156 0.000 2.218 23 D HA -0.110 4.534 4.640 0.006 0.000 0.204 23 D C 1.685 177.976 176.300 -0.014 0.000 0.976 23 D CA 0.942 54.927 54.000 -0.025 0.000 0.853 23 D CB 0.027 40.879 40.800 0.087 0.000 0.939 23 D HN 0.315 nan 8.370 nan 0.000 0.481 24 Q N -0.693 119.058 119.800 -0.082 0.000 2.320 24 Q HA 0.214 4.558 4.340 0.006 0.000 0.201 24 Q C 1.202 177.208 176.000 0.009 0.000 0.910 24 Q CA 0.583 56.364 55.803 -0.038 0.000 0.946 24 Q CB 0.571 29.256 28.738 -0.090 0.000 1.062 24 Q HN 0.352 nan 8.270 nan 0.000 0.503 25 G N 1.557 110.373 108.800 0.027 0.000 2.225 25 G HA2 -0.242 3.721 3.960 0.006 0.000 0.267 25 G HA3 -0.242 3.721 3.960 0.006 0.000 0.267 25 G C 0.088 175.046 174.900 0.098 0.000 1.024 25 G CA 0.203 45.339 45.100 0.061 0.000 0.784 25 G HN 0.193 nan 8.290 nan 0.000 0.507 26 Q N -0.175 119.709 119.800 0.140 0.000 2.221 26 Q HA 0.647 4.991 4.340 0.006 0.000 0.242 26 Q C 0.113 176.328 176.000 0.358 0.000 0.940 26 Q CA -0.195 55.752 55.803 0.240 0.000 0.896 26 Q CB 1.687 30.590 28.738 0.275 0.000 1.226 26 Q HN 0.261 nan 8.270 nan 0.000 0.463 27 S N 1.225 117.131 115.700 0.343 0.000 2.501 27 S HA 0.738 5.211 4.470 0.006 0.000 0.301 27 S C -0.922 173.956 174.600 0.464 0.000 1.096 27 S CA -0.775 57.590 58.200 0.275 0.000 1.063 27 S CB 0.770 64.023 63.200 0.090 0.000 1.042 27 S HN 0.575 nan 8.310 nan 0.000 0.494 28 W N 1.558 122.916 121.300 0.098 0.000 3.074 28 W HA 0.780 5.444 4.660 0.007 0.000 0.332 28 W C -1.531 175.022 176.519 0.056 0.000 1.253 28 W CA -1.066 56.346 57.345 0.111 0.000 1.180 28 W CB 0.632 30.185 29.460 0.155 0.000 1.445 28 W HN 0.458 nan 8.180 nan 0.000 0.573 29 K N 1.679 122.196 120.400 0.195 0.000 2.206 29 K HA 0.344 4.667 4.320 0.006 0.000 0.264 29 K C -0.705 176.006 176.600 0.185 0.000 0.967 29 K CA -0.185 56.135 56.287 0.055 0.000 0.844 29 K CB 1.341 33.864 32.500 0.037 0.000 1.099 29 K HN 0.398 nan 8.250 nan 0.000 0.441 30 E N 2.929 123.188 120.200 0.099 0.000 2.115 30 E HA 0.106 4.460 4.350 0.006 0.000 0.282 30 E C -0.973 175.692 176.600 0.109 0.000 0.987 30 E CA -0.486 56.023 56.400 0.183 0.000 0.797 30 E CB 1.640 31.442 29.700 0.170 0.000 1.086 30 E HN 0.475 nan 8.360 nan 0.000 0.397 31 E N 2.633 122.899 120.200 0.110 0.000 2.063 31 E HA 0.210 4.564 4.350 0.006 0.000 0.265 31 E C -1.140 175.500 176.600 0.066 0.000 0.919 31 E CA -0.626 55.815 56.400 0.068 0.000 0.756 31 E CB 0.769 30.498 29.700 0.049 0.000 1.120 31 E HN 0.096 nan 8.360 nan 0.000 0.414 32 V N 4.820 124.770 119.914 0.061 0.000 2.530 32 V HA 0.242 4.366 4.120 0.006 0.000 0.282 32 V C -0.107 176.009 176.094 0.036 0.000 1.048 32 V CA -0.616 61.714 62.300 0.050 0.000 0.997 32 V CB 1.423 33.281 31.823 0.059 0.000 0.987 32 V HN 0.458 nan 8.190 nan 0.000 0.477 33 V N 4.846 124.759 119.914 -0.002 0.000 2.334 33 V HA 0.351 4.474 4.120 0.006 0.000 0.281 33 V C 0.545 176.727 176.094 0.148 0.000 1.016 33 V CA -0.534 61.789 62.300 0.037 0.000 0.832 33 V CB 1.723 33.485 31.823 -0.102 0.000 0.999 33 V HN 1.049 nan 8.190 nan 0.000 0.439 34 T N 1.601 116.254 114.554 0.165 0.000 2.868 34 T HA 0.241 4.594 4.350 0.006 0.000 0.292 34 T C 1.279 176.124 174.700 0.243 0.000 1.028 34 T CA 0.098 62.299 62.100 0.169 0.000 1.059 34 T CB 1.736 70.671 68.868 0.112 0.000 0.991 34 T HN 0.311 nan 8.240 nan 0.000 0.531 35 V N 1.283 121.294 119.914 0.161 0.000 2.490 35 V HA -0.136 3.988 4.120 0.006 0.000 0.250 35 V C 2.315 178.529 176.094 0.199 0.000 1.061 35 V CA 2.237 64.628 62.300 0.151 0.000 1.064 35 V CB -0.984 30.854 31.823 0.025 0.000 0.670 35 V HN 0.962 nan 8.190 nan 0.000 0.461 36 E N 0.045 120.329 120.200 0.141 0.000 2.047 36 E HA -0.147 4.207 4.350 0.006 0.000 0.191 36 E C 2.256 178.940 176.600 0.140 0.000 0.987 36 E CA 1.955 58.424 56.400 0.114 0.000 0.799 36 E CB -0.717 29.028 29.700 0.076 0.000 0.752 36 E HN 0.621 nan 8.360 nan 0.000 0.449 37 T N 0.370 115.027 114.554 0.172 0.000 2.788 37 T HA -0.176 4.178 4.350 0.006 0.000 0.268 37 T C 1.270 176.116 174.700 0.243 0.000 1.044 37 T CA 1.005 63.210 62.100 0.175 0.000 1.139 37 T CB -0.331 68.644 68.868 0.179 0.000 0.867 37 T HN 0.386 nan 8.240 nan 0.000 0.454 38 W N 1.798 123.170 121.300 0.119 0.000 2.381 38 W HA -0.109 4.555 4.660 0.007 0.000 0.301 38 W C 1.975 178.548 176.519 0.090 0.000 1.205 38 W CA 0.891 58.328 57.345 0.152 0.000 1.285 38 W CB -0.148 29.489 29.460 0.296 0.000 1.133 38 W HN 0.340 nan 8.180 nan 0.000 0.521 39 Q N 0.065 119.960 119.800 0.159 0.000 2.364 39 Q HA -0.230 4.114 4.340 0.006 0.000 0.209 39 Q C 2.035 178.005 176.000 -0.050 0.000 0.977 39 Q CA 1.175 56.989 55.803 0.019 0.000 0.885 39 Q CB -0.360 28.416 28.738 0.063 0.000 0.941 39 Q HN 0.294 nan 8.270 nan 0.000 0.464 40 E N -0.170 120.013 120.200 -0.029 0.000 2.153 40 E HA -0.186 4.168 4.350 0.006 0.000 0.194 40 E C 1.344 177.881 176.600 -0.105 0.000 0.988 40 E CA 1.334 57.708 56.400 -0.043 0.000 0.811 40 E CB 0.039 29.735 29.700 -0.008 0.000 0.746 40 E HN 0.484 nan 8.360 nan 0.000 0.466 41 G N -0.378 108.299 108.800 -0.205 0.000 2.284 41 G HA2 -0.337 3.626 3.960 0.006 0.000 0.230 41 G HA3 -0.337 3.626 3.960 0.006 0.000 0.230 41 G C 1.393 176.151 174.900 -0.238 0.000 1.021 41 G CA 0.805 45.744 45.100 -0.268 0.000 0.619 41 G HN 0.356 nan 8.290 nan 0.000 0.510 42 S N 0.467 116.079 115.700 -0.147 0.000 2.354 42 S HA -0.032 4.442 4.470 0.006 0.000 0.219 42 S C 2.225 176.763 174.600 -0.103 0.000 1.035 42 S CA 1.448 59.589 58.200 -0.097 0.000 1.037 42 S CB -0.469 62.704 63.200 -0.046 0.000 0.956 42 S HN 0.466 nan 8.310 nan 0.000 0.428 43 L N 1.660 122.836 121.223 -0.079 0.000 1.990 43 L HA -0.243 4.101 4.340 0.006 0.000 0.213 43 L C 2.655 179.471 176.870 -0.090 0.000 1.072 43 L CA 1.892 56.733 54.840 0.001 0.000 0.755 43 L CB -0.481 41.672 42.059 0.158 0.000 0.889 43 L HN 0.366 nan 8.230 nan 0.000 0.432 44 K N -0.329 119.774 120.400 -0.496 0.000 2.044 44 K HA -0.252 4.072 4.320 0.006 0.000 0.210 44 K C 1.895 178.355 176.600 -0.233 0.000 1.049 44 K CA 1.758 57.656 56.287 -0.648 0.000 0.927 44 K CB -0.168 31.618 32.500 -1.191 0.000 0.713 44 K HN 0.435 nan 8.250 nan 0.000 0.443 45 A N 0.698 123.390 122.820 -0.213 0.000 2.019 45 A HA -0.132 4.192 4.320 0.006 0.000 0.219 45 A C 2.018 179.547 177.584 -0.090 0.000 1.164 45 A CA 2.040 54.000 52.037 -0.128 0.000 0.644 45 A CB -0.512 18.421 19.000 -0.112 0.000 0.805 45 A HN 0.583 nan 8.150 nan 0.000 0.449 46 S N -1.763 113.899 115.700 -0.063 0.000 2.496 46 S HA 0.023 4.497 4.470 0.006 0.000 0.224 46 S C 0.679 175.255 174.600 -0.039 0.000 0.996 46 S CA 0.208 58.393 58.200 -0.025 0.000 0.927 46 S CB -1.026 62.189 63.200 0.024 0.000 0.774 46 S HN 0.429 nan 8.310 nan 0.000 0.524 47 C N 2.789 122.053 119.300 -0.061 0.000 2.585 47 C HA 0.353 4.817 4.460 0.006 0.000 0.406 47 C C 1.904 176.561 174.990 -0.555 0.000 1.312 47 C CA -0.718 58.137 59.018 -0.271 0.000 1.924 47 C CB 0.003 27.764 27.740 0.034 0.000 2.578 47 C HN 0.631 nan 8.230 nan 0.000 0.580 48 L N 3.693 124.214 121.223 -1.170 0.000 2.010 48 L HA -0.193 4.151 4.340 0.006 0.000 0.219 48 L C 1.265 177.702 176.870 -0.721 0.000 1.077 48 L CA 2.373 56.665 54.840 -0.914 0.000 0.773 48 L CB -0.593 40.802 42.059 -1.106 0.000 0.892 48 L HN 0.794 nan 8.230 nan 0.000 0.436 49 Y N -0.421 119.708 120.300 -0.285 0.000 2.636 49 Y HA 0.487 5.042 4.550 0.008 0.000 0.260 49 Y C 1.596 177.482 175.900 -0.022 0.000 1.177 49 Y CA -0.305 57.737 58.100 -0.096 0.000 1.209 49 Y CB -0.186 38.254 38.460 -0.033 0.000 1.166 49 Y HN 0.248 nan 8.280 nan 0.000 0.531 50 G N 0.653 109.480 108.800 0.045 0.000 2.225 50 G HA2 -0.265 3.699 3.960 0.006 0.000 0.267 50 G HA3 -0.265 3.699 3.960 0.006 0.000 0.267 50 G C 0.006 175.141 174.900 0.391 0.000 1.024 50 G CA 0.383 45.568 45.100 0.142 0.000 0.784 50 G HN 0.429 nan 8.290 nan 0.000 0.507 51 Q N -1.630 118.400 119.800 0.384 0.000 2.553 51 Q HA 0.779 5.123 4.340 0.006 0.000 0.293 51 Q C -0.218 175.981 176.000 0.333 0.000 1.038 51 Q CA -1.013 55.042 55.803 0.420 0.000 0.777 51 Q CB 1.898 30.813 28.738 0.295 0.000 1.487 51 Q HN 0.226 nan 8.270 nan 0.000 0.426 52 L N 1.338 122.655 121.223 0.157 0.000 2.303 52 L HA 0.633 4.977 4.340 0.006 0.000 0.266 52 L C -2.136 174.862 176.870 0.213 0.000 1.011 52 L CA -2.078 52.825 54.840 0.105 0.000 0.818 52 L CB 1.450 43.329 42.059 -0.300 0.000 1.326 52 L HN 0.458 nan 8.230 nan 0.000 0.435 53 P HA 0.119 nan 4.420 nan 0.000 0.272 53 P C -1.503 175.849 177.300 0.087 0.000 1.230 53 P CA -0.382 62.730 63.100 0.019 0.000 0.788 53 P CB 1.237 32.774 31.700 -0.271 0.000 0.949 54 K N 1.403 121.828 120.400 0.041 0.000 2.324 54 K HA 0.508 4.832 4.320 0.006 0.000 0.253 54 K C -1.854 174.725 176.600 -0.036 0.000 0.932 54 K CA -0.693 55.536 56.287 -0.096 0.000 0.799 54 K CB 1.100 33.583 32.500 -0.028 0.000 1.154 54 K HN 0.351 nan 8.250 nan 0.000 0.425 55 F N 2.421 122.191 119.950 -0.301 0.000 2.565 55 F HA 0.373 4.904 4.527 0.007 0.000 0.313 55 F C -1.250 174.444 175.800 -0.178 0.000 1.091 55 F CA -0.367 57.514 58.000 -0.198 0.000 0.915 55 F CB 2.200 41.080 39.000 -0.201 0.000 1.208 55 F HN 0.494 nan 8.300 nan 0.000 0.453 56 Q N 3.841 123.226 119.800 -0.691 0.000 2.321 56 Q HA 0.278 4.621 4.340 0.006 0.000 0.270 56 Q C -1.858 173.843 176.000 -0.498 0.000 1.032 56 Q CA -0.890 54.654 55.803 -0.431 0.000 0.784 56 Q CB 2.435 31.015 28.738 -0.263 0.000 1.264 56 Q HN 0.478 nan 8.270 nan 0.000 0.448 57 D N 2.137 122.433 120.400 -0.173 0.000 2.404 57 D HA 0.408 5.051 4.640 0.006 0.000 0.267 57 D C 0.532 176.818 176.300 -0.023 0.000 1.194 57 D CA 0.615 54.635 54.000 0.033 0.000 0.910 57 D CB 0.501 41.524 40.800 0.371 0.000 1.090 57 D HN 0.761 nan 8.370 nan 0.000 0.511 58 G N 4.218 112.966 108.800 -0.086 0.000 2.514 58 G HA2 -0.281 3.683 3.960 0.006 0.000 0.265 58 G HA3 -0.281 3.683 3.960 0.006 0.000 0.265 58 G C 0.516 175.378 174.900 -0.062 0.000 1.150 58 G CA 0.333 45.392 45.100 -0.068 0.000 0.959 58 G HN 0.543 nan 8.290 nan 0.000 0.556 59 D N 0.361 120.736 120.400 -0.042 0.000 2.340 59 D HA 0.286 4.929 4.640 0.006 0.000 0.217 59 D C 1.033 177.309 176.300 -0.039 0.000 1.081 59 D CA 0.008 53.984 54.000 -0.039 0.000 0.842 59 D CB 0.219 41.003 40.800 -0.026 0.000 0.934 59 D HN 0.562 nan 8.370 nan 0.000 0.511 60 L N 1.627 122.825 121.223 -0.041 0.000 2.325 60 L HA 0.325 4.669 4.340 0.006 0.000 0.284 60 L C -0.698 176.123 176.870 -0.081 0.000 1.089 60 L CA 0.208 55.018 54.840 -0.049 0.000 0.836 60 L CB 1.098 43.130 42.059 -0.044 0.000 1.184 60 L HN -0.223 nan 8.230 nan 0.000 0.444 61 T N 6.914 121.417 114.554 -0.086 0.000 2.749 61 T HA 0.576 4.930 4.350 0.006 0.000 0.287 61 T C -0.160 174.427 174.700 -0.189 0.000 0.970 61 T CA -0.271 61.739 62.100 -0.151 0.000 0.980 61 T CB 0.546 69.341 68.868 -0.122 0.000 0.924 61 T HN 0.447 nan 8.240 nan 0.000 0.456 62 L N 3.125 124.199 121.223 -0.248 0.000 2.341 62 L HA 0.684 5.028 4.340 0.006 0.000 0.267 62 L C -1.107 175.524 176.870 -0.399 0.000 1.009 62 L CA -1.179 53.541 54.840 -0.200 0.000 0.819 62 L CB 1.614 43.615 42.059 -0.097 0.000 1.323 62 L HN 0.583 nan 8.230 nan 0.000 0.425 63 Y N -0.083 120.257 120.300 0.066 0.000 2.602 63 Y HA 0.528 5.081 4.550 0.006 0.000 0.342 63 Y C -0.710 175.253 175.900 0.105 0.000 1.029 63 Y CA -0.793 57.370 58.100 0.106 0.000 1.080 63 Y CB 1.723 40.273 38.460 0.149 0.000 1.284 63 Y HN 0.435 nan 8.280 nan 0.000 0.485 64 Q N 0.170 120.122 119.800 0.253 0.000 2.375 64 Q HA -0.125 4.219 4.340 0.006 0.000 0.245 64 Q C 0.838 176.835 176.000 -0.006 0.000 1.129 64 Q CA 0.547 56.420 55.803 0.118 0.000 0.513 64 Q CB -0.948 27.861 28.738 0.120 0.000 0.631 64 Q HN 0.995 nan 8.270 nan 0.000 0.320 65 S N 1.248 116.923 115.700 -0.042 0.000 2.374 65 S HA -0.198 4.276 4.470 0.006 0.000 0.227 65 S C 1.151 175.664 174.600 -0.145 0.000 1.037 65 S CA 1.576 59.701 58.200 -0.125 0.000 1.024 65 S CB 0.032 63.165 63.200 -0.111 0.000 0.861 65 S HN 0.632 nan 8.310 nan 0.000 0.456 66 N N 1.088 119.735 118.700 -0.088 0.000 2.331 66 N HA 0.006 4.750 4.740 0.006 0.000 0.180 66 N C 1.625 177.039 175.510 -0.159 0.000 1.019 66 N CA 1.443 54.432 53.050 -0.100 0.000 0.881 66 N CB -0.765 37.705 38.487 -0.028 0.000 0.972 66 N HN 0.512 nan 8.380 nan 0.000 0.435 67 T N 1.642 116.129 114.554 -0.113 0.000 2.812 67 T HA 0.088 4.441 4.350 0.006 0.000 0.264 67 T C 2.111 176.702 174.700 -0.181 0.000 1.042 67 T CA 0.465 62.502 62.100 -0.103 0.000 1.140 67 T CB 0.038 68.891 68.868 -0.025 0.000 0.870 67 T HN 0.152 nan 8.240 nan 0.000 0.445 68 I N 0.725 121.140 120.570 -0.258 0.000 2.179 68 I HA -0.132 4.041 4.170 0.006 0.000 0.242 68 I C 2.252 178.088 176.117 -0.469 0.000 1.088 68 I CA 1.167 62.198 61.300 -0.448 0.000 1.357 68 I CB -0.399 37.219 38.000 -0.637 0.000 1.051 68 I HN 0.191 nan 8.210 nan 0.000 0.409 69 L N 0.200 121.165 121.223 -0.429 0.000 2.017 69 L HA -0.210 4.133 4.340 0.006 0.000 0.208 69 L C 2.810 179.223 176.870 -0.762 0.000 1.073 69 L CA 1.514 56.073 54.840 -0.469 0.000 0.745 69 L CB -0.532 41.352 42.059 -0.291 0.000 0.894 69 L HN 0.174 nan 8.230 nan 0.000 0.432 70 R N -1.339 118.651 120.500 -0.849 0.000 2.115 70 R HA -0.190 4.154 4.340 0.006 0.000 0.230 70 R C 2.276 178.377 176.300 -0.331 0.000 1.111 70 R CA 1.305 56.852 56.100 -0.922 0.000 0.976 70 R CB -0.452 29.565 30.300 -0.471 0.000 0.870 70 R HN 0.397 nan 8.270 nan 0.000 0.445 71 H N 0.684 119.571 119.070 -0.305 0.000 2.321 71 H HA -0.083 4.477 4.556 0.006 0.000 0.300 71 H C 1.691 176.925 175.328 -0.157 0.000 1.087 71 H CA 1.424 57.372 56.048 -0.167 0.000 1.319 71 H CB -0.014 29.653 29.762 -0.159 0.000 1.379 71 H HN -0.031 nan 8.280 nan 0.000 0.501 72 L N 0.220 121.228 121.223 -0.359 0.000 2.093 72 L HA 0.017 4.361 4.340 0.006 0.000 0.208 72 L C 2.776 179.507 176.870 -0.232 0.000 1.085 72 L CA 1.817 56.437 54.840 -0.367 0.000 0.755 72 L CB -1.439 40.363 42.059 -0.428 0.000 0.904 72 L HN 0.572 nan 8.230 nan 0.000 0.435 73 G N -1.357 107.315 108.800 -0.214 0.000 2.422 73 G HA2 -0.293 3.671 3.960 0.006 0.000 0.218 73 G HA3 -0.293 3.671 3.960 0.006 0.000 0.218 73 G C 1.966 176.949 174.900 0.139 0.000 1.146 73 G CA 0.755 45.855 45.100 -0.000 0.000 0.769 73 G HN 0.259 nan 8.290 nan 0.000 0.547 74 R N -0.002 120.565 120.500 0.111 0.000 2.057 74 R HA -0.031 4.313 4.340 0.006 0.000 0.229 74 R C 3.101 179.392 176.300 -0.016 0.000 1.136 74 R CA 1.898 58.061 56.100 0.105 0.000 0.952 74 R CB -0.438 29.887 30.300 0.042 0.000 0.848 74 R HN 0.460 nan 8.270 nan 0.000 0.430 75 T N -1.461 113.013 114.554 -0.134 0.000 2.904 75 T HA -0.052 4.302 4.350 0.006 0.000 0.267 75 T C 1.344 176.015 174.700 -0.047 0.000 1.059 75 T CA 0.780 62.810 62.100 -0.117 0.000 1.137 75 T CB 0.027 68.765 68.868 -0.216 0.000 0.879 75 T HN 0.035 nan 8.240 nan 0.000 0.467 76 L N 1.142 122.336 121.223 -0.048 0.000 2.607 76 L HA 0.500 4.844 4.340 0.006 0.000 0.228 76 L C 1.728 178.603 176.870 0.009 0.000 1.123 76 L CA 0.387 55.218 54.840 -0.016 0.000 0.890 76 L CB -0.599 41.434 42.059 -0.044 0.000 1.103 76 L HN 0.608 nan 8.230 nan 0.000 0.468 77 G N 0.571 109.389 108.800 0.030 0.000 2.272 77 G HA2 -0.262 3.702 3.960 0.006 0.000 0.280 77 G HA3 -0.262 3.702 3.960 0.006 0.000 0.280 77 G C 0.380 175.317 174.900 0.062 0.000 1.067 77 G CA 0.402 45.532 45.100 0.050 0.000 0.902 77 G HN 0.348 nan 8.290 nan 0.000 0.500 78 L N -1.236 120.049 121.223 0.103 0.000 3.154 78 L HA 0.407 4.751 4.340 0.006 0.000 0.266 78 L C 0.603 177.575 176.870 0.171 0.000 1.300 78 L CA -0.582 54.312 54.840 0.090 0.000 1.028 78 L CB 0.259 42.380 42.059 0.104 0.000 1.412 78 L HN 0.179 nan 8.230 nan 0.000 0.564 79 Y N 1.304 121.665 120.300 0.102 0.000 2.716 79 Y HA 0.529 5.083 4.550 0.007 0.000 0.260 79 Y C 1.064 176.994 175.900 0.051 0.000 1.141 79 Y CA -0.367 57.822 58.100 0.148 0.000 1.168 79 Y CB 0.626 39.192 38.460 0.177 0.000 1.189 79 Y HN 0.305 nan 8.280 nan 0.000 0.549 80 G N 1.292 110.195 108.800 0.171 0.000 2.796 80 G HA2 -0.261 3.703 3.960 0.006 0.000 0.571 80 G HA3 -0.261 3.703 3.960 0.006 0.000 0.571 80 G C 0.733 175.679 174.900 0.076 0.000 1.370 80 G CA -0.078 45.082 45.100 0.100 0.000 0.856 80 G HN 0.318 nan 8.290 nan 0.000 0.538 81 K N -0.296 120.133 120.400 0.048 0.000 2.308 81 K HA 0.257 4.581 4.320 0.006 0.000 0.197 81 K C 0.465 177.077 176.600 0.020 0.000 1.049 81 K CA 1.558 57.863 56.287 0.031 0.000 0.991 81 K CB 0.483 32.998 32.500 0.025 0.000 0.836 81 K HN 0.839 nan 8.250 nan 0.000 0.500 82 D N -0.742 119.671 120.400 0.021 0.000 2.664 82 D HA 0.069 4.713 4.640 0.006 0.000 0.292 82 D C 0.571 176.874 176.300 0.004 0.000 1.214 82 D CA -0.807 53.197 54.000 0.007 0.000 0.932 82 D CB 0.852 41.656 40.800 0.007 0.000 1.420 82 D HN -0.154 nan 8.370 nan 0.000 0.471 83 Q N -0.699 119.096 119.800 -0.008 0.000 2.077 83 Q HA -0.295 4.049 4.340 0.006 0.000 0.206 83 Q C 1.844 177.852 176.000 0.012 0.000 0.989 83 Q CA 2.080 57.877 55.803 -0.011 0.000 0.853 83 Q CB -0.124 28.605 28.738 -0.014 0.000 0.907 83 Q HN 0.650 nan 8.270 nan 0.000 0.418 84 Q N 0.814 120.623 119.800 0.015 0.000 2.061 84 Q HA -0.228 4.116 4.340 0.006 0.000 0.204 84 Q C 1.731 177.751 176.000 0.034 0.000 0.984 84 Q CA 1.590 57.405 55.803 0.021 0.000 0.846 84 Q CB 0.082 28.829 28.738 0.014 0.000 0.902 84 Q HN 0.398 nan 8.270 nan 0.000 0.421 85 E N -0.065 120.158 120.200 0.038 0.000 2.110 85 E HA -0.187 4.167 4.350 0.006 0.000 0.193 85 E C 1.948 178.605 176.600 0.095 0.000 0.988 85 E CA 0.777 57.208 56.400 0.051 0.000 0.804 85 E CB -0.142 29.587 29.700 0.048 0.000 0.745 85 E HN 0.504 nan 8.360 nan 0.000 0.458 86 A N 1.752 124.645 122.820 0.121 0.000 1.902 86 A HA -0.125 4.199 4.320 0.006 0.000 0.217 86 A C 2.434 180.160 177.584 0.237 0.000 1.181 86 A CA 1.710 53.890 52.037 0.239 0.000 0.623 86 A CB -0.567 18.456 19.000 0.038 0.000 0.818 86 A HN 0.290 nan 8.150 nan 0.000 0.443 87 A N -0.226 122.668 122.820 0.122 0.000 1.902 87 A HA -0.030 4.294 4.320 0.006 0.000 0.217 87 A C 2.149 179.780 177.584 0.078 0.000 1.181 87 A CA 1.478 53.574 52.037 0.099 0.000 0.623 87 A CB -0.589 18.444 19.000 0.055 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.591 120.664 121.223 0.053 0.000 2.093 88 L HA -0.137 4.207 4.340 0.006 0.000 0.208 88 L C 2.460 179.325 176.870 -0.007 0.000 1.085 88 L CA 0.876 55.726 54.840 0.018 0.000 0.755 88 L CB -0.585 41.478 42.059 0.008 0.000 0.904 88 L HN 0.234 nan 8.230 nan 0.000 0.435 89 V N -0.340 119.568 119.914 -0.010 0.000 2.358 89 V HA -0.260 3.864 4.120 0.006 0.000 0.246 89 V C 2.127 178.134 176.094 -0.146 0.000 1.047 89 V CA 1.738 63.943 62.300 -0.160 0.000 1.035 89 V CB -0.461 31.217 31.823 -0.242 0.000 0.658 89 V HN 0.416 nan 8.190 nan 0.000 0.452 90 D N -0.481 119.955 120.400 0.060 0.000 2.097 90 D HA -0.202 4.441 4.640 0.006 0.000 0.195 90 D C 2.071 178.412 176.300 0.069 0.000 0.989 90 D CA 1.562 55.644 54.000 0.136 0.000 0.827 90 D CB -0.252 40.673 40.800 0.208 0.000 0.966 90 D HN 0.381 nan 8.370 nan 0.000 0.456 91 M N 0.469 120.096 119.600 0.045 0.000 2.144 91 M HA -0.183 4.301 4.480 0.006 0.000 0.260 91 M C 1.858 178.174 176.300 0.026 0.000 1.067 91 M CA 1.216 56.533 55.300 0.027 0.000 1.095 91 M CB 0.148 32.752 32.600 0.008 0.000 1.365 91 M HN -0.145 nan 8.290 nan 0.000 0.406 92 V N 0.537 120.457 119.914 0.010 0.000 2.323 92 V HA -0.243 3.881 4.120 0.006 0.000 0.244 92 V C 1.985 178.123 176.094 0.074 0.000 1.041 92 V CA 2.178 64.510 62.300 0.054 0.000 1.025 92 V CB -1.032 30.780 31.823 -0.018 0.000 0.656 92 V HN 0.557 nan 8.190 nan 0.000 0.451 93 N N 0.322 119.019 118.700 -0.004 0.000 2.166 93 N HA -0.176 4.568 4.740 0.006 0.000 0.186 93 N C 1.455 177.021 175.510 0.093 0.000 1.019 93 N CA 1.452 54.528 53.050 0.042 0.000 0.856 93 N CB -0.155 38.411 38.487 0.132 0.000 0.993 93 N HN 0.418 nan 8.380 nan 0.000 0.426 94 D N -0.990 119.466 120.400 0.093 0.000 2.144 94 D HA -0.036 4.608 4.640 0.006 0.000 0.200 94 D C 1.843 178.202 176.300 0.099 0.000 0.978 94 D CA 1.152 55.204 54.000 0.087 0.000 0.833 94 D CB -0.744 40.098 40.800 0.070 0.000 0.961 94 D HN 0.421 nan 8.370 nan 0.000 0.470 95 G N 0.613 109.488 108.800 0.125 0.000 2.402 95 G HA2 -0.188 3.776 3.960 0.006 0.000 0.216 95 G HA3 -0.188 3.776 3.960 0.006 0.000 0.216 95 G C 1.854 176.933 174.900 0.299 0.000 1.162 95 G CA 0.619 45.828 45.100 0.181 0.000 0.777 95 G HN 0.224 nan 8.290 nan 0.000 0.539 96 V N 0.931 120.988 119.914 0.237 0.000 2.295 96 V HA -0.165 3.959 4.120 0.006 0.000 0.246 96 V C 2.690 178.834 176.094 0.083 0.000 1.049 96 V CA 2.328 64.666 62.300 0.064 0.000 1.024 96 V CB -0.301 31.483 31.823 -0.065 0.000 0.648 96 V HN 0.486 nan 8.190 nan 0.000 0.447 97 E N 0.765 121.019 120.200 0.091 0.000 2.058 97 E HA -0.245 4.109 4.350 0.006 0.000 0.194 97 E C 1.770 178.435 176.600 0.109 0.000 0.997 97 E CA 1.892 58.345 56.400 0.090 0.000 0.801 97 E CB -0.444 29.303 29.700 0.078 0.000 0.746 97 E HN 0.592 nan 8.360 nan 0.000 0.450 98 D N -0.303 120.163 120.400 0.111 0.000 2.104 98 D HA -0.163 4.481 4.640 0.006 0.000 0.194 98 D C 1.874 178.260 176.300 0.143 0.000 0.994 98 D CA 1.143 55.209 54.000 0.110 0.000 0.830 98 D CB -0.400 40.453 40.800 0.088 0.000 0.959 98 D HN 0.232 nan 8.370 nan 0.000 0.452 99 L N 0.748 122.068 121.223 0.162 0.000 2.093 99 L HA -0.034 4.309 4.340 0.006 0.000 0.208 99 L C 2.199 179.241 176.870 0.286 0.000 1.085 99 L CA 1.450 56.410 54.840 0.200 0.000 0.755 99 L CB -0.376 41.778 42.059 0.159 0.000 0.904 99 L HN -0.124 nan 8.230 nan 0.000 0.435 100 R N -1.358 119.275 120.500 0.222 0.000 2.081 100 R HA -0.188 4.156 4.340 0.006 0.000 0.235 100 R C 2.335 178.820 176.300 0.307 0.000 1.131 100 R CA 1.964 58.217 56.100 0.254 0.000 0.960 100 R CB -0.655 29.736 30.300 0.153 0.000 0.856 100 R HN 0.507 nan 8.270 nan 0.000 0.436 101 C N 0.806 120.243 119.300 0.228 0.000 2.425 101 C HA -0.048 4.416 4.460 0.006 0.000 0.277 101 C C 2.382 177.514 174.990 0.238 0.000 1.280 101 C CA 0.874 60.013 59.018 0.202 0.000 1.744 101 C CB -0.608 27.217 27.740 0.141 0.000 1.989 101 C HN 0.519 nan 8.230 nan 0.000 0.491 102 K N -0.523 120.048 120.400 0.286 0.000 2.097 102 K HA -0.161 4.163 4.320 0.006 0.000 0.205 102 K C 1.937 178.802 176.600 0.443 0.000 1.050 102 K CA 1.494 57.992 56.287 0.351 0.000 0.938 102 K CB -0.381 32.334 32.500 0.357 0.000 0.718 102 K HN 0.653 nan 8.250 nan 0.000 0.442 103 Y N 1.820 122.327 120.300 0.345 0.000 2.145 103 Y HA -0.181 4.372 4.550 0.005 0.000 0.286 103 Y C 1.868 177.793 175.900 0.042 0.000 1.145 103 Y CA 1.349 59.529 58.100 0.133 0.000 1.148 103 Y CB -0.143 38.430 38.460 0.188 0.000 0.981 103 Y HN -0.084 nan 8.280 nan 0.000 0.507 104 I N -0.741 119.980 120.570 0.251 0.000 2.286 104 I HA -0.325 3.848 4.170 0.006 0.000 0.248 104 I C 2.766 178.980 176.117 0.161 0.000 1.115 104 I CA 1.645 63.080 61.300 0.225 0.000 1.392 104 I CB -0.611 37.575 38.000 0.310 0.000 1.065 104 I HN 0.268 nan 8.210 nan 0.000 0.418 105 S N 0.995 116.773 115.700 0.129 0.000 2.356 105 S HA -0.190 4.284 4.470 0.006 0.000 0.223 105 S C 2.004 176.623 174.600 0.031 0.000 1.032 105 S CA 1.401 59.664 58.200 0.105 0.000 1.005 105 S CB -0.321 62.950 63.200 0.118 0.000 0.867 105 S HN 0.348 nan 8.310 nan 0.000 0.449 106 L N 2.049 123.232 121.223 -0.067 0.000 1.970 106 L HA -0.042 4.302 4.340 0.006 0.000 0.212 106 L C 2.087 178.856 176.870 -0.168 0.000 1.071 106 L CA 1.870 56.606 54.840 -0.173 0.000 0.751 106 L CB -0.809 40.965 42.059 -0.476 0.000 0.889 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 I N -0.861 119.501 120.570 -0.345 0.000 2.151 107 I HA -0.328 3.846 4.170 0.006 0.000 0.243 107 I C 2.419 178.277 176.117 -0.432 0.000 1.080 107 I CA 1.907 62.933 61.300 -0.457 0.000 1.339 107 I CB -1.336 36.178 38.000 -0.810 0.000 1.039 107 I HN 0.347 nan 8.210 nan 0.000 0.409 108 Y N -0.104 120.130 120.300 -0.110 0.000 2.509 108 Y HA 0.035 4.590 4.550 0.007 0.000 0.270 108 Y C 2.557 178.434 175.900 -0.038 0.000 1.103 108 Y CA 0.633 58.690 58.100 -0.072 0.000 1.278 108 Y CB -0.341 38.083 38.460 -0.059 0.000 1.087 108 Y HN 0.026 nan 8.280 nan 0.000 0.542 109 T N -0.233 114.384 114.554 0.104 0.000 3.021 109 T HA 0.037 4.391 4.350 0.006 0.000 0.245 109 T C 0.295 175.021 174.700 0.044 0.000 1.028 109 T CA 0.800 62.943 62.100 0.072 0.000 1.139 109 T CB -0.200 68.709 68.868 0.069 0.000 0.884 109 T HN 0.536 nan 8.240 nan 0.000 0.457 110 N N -0.359 118.360 118.700 0.030 0.000 2.926 110 N HA 0.128 4.872 4.740 0.006 0.000 0.201 110 N C 0.065 175.580 175.510 0.009 0.000 1.419 110 N CA -0.354 52.710 53.050 0.024 0.000 0.838 110 N CB -0.335 38.162 38.487 0.016 0.000 1.534 110 N HN -0.015 nan 8.380 nan 0.000 0.569 111 Y N 1.606 121.838 120.300 -0.113 0.000 2.114 111 Y HA -0.189 4.373 4.550 0.021 0.000 0.284 111 Y C 1.855 177.698 175.900 -0.094 0.000 1.143 111 Y CA 2.060 60.071 58.100 -0.148 0.000 1.135 111 Y CB 0.164 38.516 38.460 -0.180 0.000 0.980 111 Y HN 0.383 nan 8.280 nan 0.000 0.499 112 E N 0.371 120.593 120.200 0.037 0.000 2.033 112 E HA -0.234 4.120 4.350 0.006 0.000 0.199 112 E C 2.374 178.928 176.600 -0.076 0.000 1.011 112 E CA 1.809 58.195 56.400 -0.023 0.000 0.815 112 E CB -0.902 28.819 29.700 0.035 0.000 0.755 112 E HN 0.540 nan 8.360 nan 0.000 0.451 113 A N 0.129 122.924 122.820 -0.043 0.000 1.897 113 A HA 0.045 4.369 4.320 0.006 0.000 0.215 113 A C 2.319 179.876 177.584 -0.045 0.000 1.181 113 A CA 1.604 53.620 52.037 -0.035 0.000 0.620 113 A CB -0.780 18.214 19.000 -0.010 0.000 0.821 113 A HN 0.329 nan 8.150 nan 0.000 0.443 114 G N -1.016 107.749 108.800 -0.058 0.000 2.986 114 G HA2 0.025 3.989 3.960 0.006 0.000 0.213 114 G HA3 0.025 3.989 3.960 0.006 0.000 0.213 114 G C 1.324 176.190 174.900 -0.056 0.000 1.156 114 G CA 0.681 45.762 45.100 -0.032 0.000 0.763 114 G HN 0.544 nan 8.290 nan 0.000 0.547 115 K N 0.749 121.030 120.400 -0.198 0.000 2.160 115 K HA -0.143 4.181 4.320 0.006 0.000 0.206 115 K C 1.691 178.244 176.600 -0.078 0.000 1.047 115 K CA 1.628 57.754 56.287 -0.267 0.000 0.930 115 K CB -0.048 32.109 32.500 -0.571 0.000 0.720 115 K HN 0.140 nan 8.250 nan 0.000 0.450 116 D N 0.959 121.326 120.400 -0.054 0.000 2.077 116 D HA -0.152 4.492 4.640 0.006 0.000 0.196 116 D C 1.560 177.882 176.300 0.037 0.000 0.986 116 D CA 1.237 55.233 54.000 -0.007 0.000 0.829 116 D CB -0.219 40.573 40.800 -0.014 0.000 0.983 116 D HN 0.295 nan 8.370 nan 0.000 0.453 117 D N -0.104 120.321 120.400 0.041 0.000 2.123 117 D HA -0.181 4.463 4.640 0.006 0.000 0.196 117 D C 2.013 178.361 176.300 0.079 0.000 0.992 117 D CA 0.686 54.716 54.000 0.049 0.000 0.833 117 D CB -0.422 40.404 40.800 0.043 0.000 0.954 117 D HN 0.277 nan 8.370 nan 0.000 0.455 118 Y N 1.986 122.284 120.300 -0.002 0.000 2.097 118 Y HA -0.255 4.296 4.550 0.002 0.000 0.282 118 Y C 2.371 178.305 175.900 0.057 0.000 1.152 118 Y CA 1.220 59.338 58.100 0.030 0.000 1.136 118 Y CB -0.389 38.079 38.460 0.014 0.000 0.975 118 Y HN -0.227 nan 8.280 nan 0.000 0.498 119 V N 0.725 120.804 119.914 0.274 0.000 2.407 119 V HA -0.317 3.807 4.120 0.006 0.000 0.248 119 V C 2.390 178.543 176.094 0.099 0.000 1.055 119 V CA 2.284 64.706 62.300 0.204 0.000 1.049 119 V CB -0.703 31.208 31.823 0.146 0.000 0.662 119 V HN 0.347 nan 8.190 nan 0.000 0.455 120 K N 0.409 120.846 120.400 0.062 0.000 2.097 120 K HA -0.142 4.182 4.320 0.006 0.000 0.206 120 K C 1.969 178.575 176.600 0.011 0.000 1.049 120 K CA 1.594 57.901 56.287 0.033 0.000 0.933 120 K CB -0.239 32.274 32.500 0.023 0.000 0.717 120 K HN 0.460 nan 8.250 nan 0.000 0.442 121 A N 0.917 123.720 122.820 -0.029 0.000 2.218 121 A HA 0.053 4.377 4.320 0.006 0.000 0.209 121 A C 1.857 179.385 177.584 -0.093 0.000 1.168 121 A CA 0.108 52.102 52.037 -0.071 0.000 0.804 121 A CB -0.276 18.654 19.000 -0.117 0.000 0.834 121 A HN 0.333 nan 8.150 nan 0.000 0.482 122 L N -0.002 121.178 121.223 -0.070 0.000 1.990 122 L HA -0.160 4.184 4.340 0.006 0.000 0.213 122 L C -0.498 176.394 176.870 0.036 0.000 1.072 122 L CA 2.117 56.940 54.840 -0.028 0.000 0.755 122 L CB -1.124 41.002 42.059 0.112 0.000 0.889 122 L HN 0.234 nan 8.230 nan 0.000 0.432 123 P HA -0.180 nan 4.420 nan 0.000 0.216 123 P C 1.364 178.766 177.300 0.170 0.000 1.154 123 P CA 1.887 65.146 63.100 0.265 0.000 0.865 123 P CB -0.253 31.574 31.700 0.212 0.000 0.789 124 G N -0.852 107.984 108.800 0.060 0.000 2.443 124 G HA2 -0.214 3.750 3.960 0.006 0.000 0.219 124 G HA3 -0.214 3.750 3.960 0.006 0.000 0.219 124 G C 1.509 176.373 174.900 -0.060 0.000 1.131 124 G CA 0.457 45.560 45.100 0.005 0.000 0.775 124 G HN 0.241 nan 8.290 nan 0.000 0.547 125 Q N -0.264 119.491 119.800 -0.075 0.000 2.269 125 Q HA 0.215 4.559 4.340 0.006 0.000 0.201 125 Q C 2.593 178.537 176.000 -0.094 0.000 0.946 125 Q CA 0.373 56.120 55.803 -0.094 0.000 0.877 125 Q CB 0.030 28.708 28.738 -0.101 0.000 0.963 125 Q HN 0.491 nan 8.270 nan 0.000 0.472 126 L N 0.165 121.295 121.223 -0.154 0.000 2.249 126 L HA -0.002 4.342 4.340 0.006 0.000 0.207 126 L C 2.434 179.008 176.870 -0.492 0.000 1.090 126 L CA 0.457 55.140 54.840 -0.262 0.000 0.802 126 L CB -0.273 41.492 42.059 -0.490 0.000 0.947 126 L HN 0.110 nan 8.230 nan 0.000 0.453 127 K N 0.874 120.993 120.400 -0.468 0.000 2.089 127 K HA -0.211 4.113 4.320 0.006 0.000 0.210 127 K C -0.566 175.862 176.600 -0.287 0.000 1.048 127 K CA 1.802 57.910 56.287 -0.298 0.000 0.926 127 K CB -0.748 31.750 32.500 -0.003 0.000 0.714 127 K HN 0.153 nan 8.250 nan 0.000 0.448 128 P HA -0.152 nan 4.420 nan 0.000 0.216 128 P C 0.657 177.621 177.300 -0.560 0.000 1.150 128 P CA 1.321 64.112 63.100 -0.514 0.000 0.843 128 P CB -0.017 31.250 31.700 -0.720 0.000 0.787 129 F N -0.586 119.224 119.950 -0.232 0.000 2.293 129 F HA -0.048 4.481 4.527 0.003 0.000 0.297 129 F C 2.404 178.051 175.800 -0.255 0.000 1.089 129 F CA 0.918 58.768 58.000 -0.250 0.000 1.377 129 F CB -1.147 37.686 39.000 -0.278 0.000 1.051 129 F HN -0.061 nan 8.300 nan 0.000 0.511 130 E N 0.393 120.518 120.200 -0.125 0.000 2.072 130 E HA -0.138 4.215 4.350 0.006 0.000 0.191 130 E C 2.037 178.605 176.600 -0.054 0.000 0.985 130 E CA 1.961 58.319 56.400 -0.070 0.000 0.801 130 E CB -0.488 29.227 29.700 0.025 0.000 0.750 130 E HN 0.215 nan 8.360 nan 0.000 0.452 131 T N 0.898 115.402 114.554 -0.084 0.000 2.746 131 T HA -0.110 4.244 4.350 0.006 0.000 0.267 131 T C 1.828 176.478 174.700 -0.083 0.000 1.039 131 T CA 1.331 63.386 62.100 -0.075 0.000 1.142 131 T CB -0.297 68.511 68.868 -0.099 0.000 0.866 131 T HN 0.114 nan 8.240 nan 0.000 0.444 132 L N 0.361 121.518 121.223 -0.110 0.000 2.012 132 L HA -0.093 4.251 4.340 0.006 0.000 0.210 132 L C 2.526 179.345 176.870 -0.084 0.000 1.073 132 L CA 1.245 56.029 54.840 -0.092 0.000 0.748 132 L CB -0.576 41.432 42.059 -0.085 0.000 0.891 132 L HN 0.254 nan 8.230 nan 0.000 0.431 133 L N -0.529 120.629 121.223 -0.108 0.000 2.046 133 L HA -0.224 4.120 4.340 0.006 0.000 0.208 133 L C 2.864 179.694 176.870 -0.067 0.000 1.077 133 L CA 1.661 56.432 54.840 -0.115 0.000 0.747 133 L CB -0.615 41.348 42.059 -0.160 0.000 0.896 133 L HN 0.434 nan 8.230 nan 0.000 0.432 134 S N -0.820 114.850 115.700 -0.049 0.000 2.442 134 S HA -0.234 4.240 4.470 0.006 0.000 0.236 134 S C 1.627 176.209 174.600 -0.030 0.000 1.007 134 S CA 0.969 59.151 58.200 -0.030 0.000 0.965 134 S CB -0.307 62.883 63.200 -0.018 0.000 0.773 134 S HN 0.550 nan 8.310 nan 0.000 0.504 135 Q N 0.703 120.481 119.800 -0.037 0.000 2.280 135 Q HA 0.296 4.640 4.340 0.006 0.000 0.201 135 Q C -0.275 175.709 176.000 -0.026 0.000 0.890 135 Q CA -0.114 55.671 55.803 -0.030 0.000 0.947 135 Q CB 0.015 28.732 28.738 -0.034 0.000 1.081 135 Q HN 0.527 nan 8.270 nan 0.000 0.502 136 N N 0.929 119.611 118.700 -0.030 0.000 2.623 136 N HA 0.068 4.812 4.740 0.006 0.000 0.256 136 N C -1.152 174.344 175.510 -0.022 0.000 1.045 136 N CA -0.158 52.880 53.050 -0.021 0.000 0.863 136 N CB 0.421 38.897 38.487 -0.018 0.000 1.182 136 N HN -0.012 nan 8.380 nan 0.000 0.523 137 Q N 2.166 121.956 119.800 -0.017 0.000 2.453 137 Q HA -0.205 4.139 4.340 0.006 0.000 0.294 137 Q C 0.749 176.733 176.000 -0.028 0.000 1.295 137 Q CA 0.863 56.654 55.803 -0.020 0.000 0.853 137 Q CB -1.731 26.994 28.738 -0.021 0.000 1.193 137 Q HN 1.004 nan 8.270 nan 0.000 0.461 138 G N -1.482 107.303 108.800 -0.024 0.000 2.187 138 G HA2 -0.202 3.762 3.960 0.006 0.000 0.261 138 G HA3 -0.202 3.762 3.960 0.006 0.000 0.261 138 G C 0.759 175.642 174.900 -0.029 0.000 1.000 138 G CA 0.798 45.884 45.100 -0.023 0.000 0.718 138 G HN 1.691 nan 8.290 nan 0.000 0.519 139 G N -1.119 107.657 108.800 -0.040 0.000 2.160 139 G HA2 -0.287 3.677 3.960 0.006 0.000 0.251 139 G HA3 -0.287 3.677 3.960 0.006 0.000 0.251 139 G C 1.045 175.918 174.900 -0.046 0.000 1.008 139 G CA 1.294 46.366 45.100 -0.048 0.000 0.724 139 G HN 0.781 nan 8.290 nan 0.000 0.514 140 K N -0.304 120.057 120.400 -0.065 0.000 2.356 140 K HA 0.077 4.400 4.320 0.006 0.000 0.195 140 K C 2.257 178.749 176.600 -0.180 0.000 1.037 140 K CA 1.598 57.832 56.287 -0.089 0.000 1.014 140 K CB 0.105 32.563 32.500 -0.070 0.000 0.815 140 K HN 0.693 nan 8.250 nan 0.000 0.507 141 T N -1.651 112.766 114.554 -0.229 0.000 2.947 141 T HA 0.291 4.645 4.350 0.006 0.000 0.180 141 T C 0.605 174.838 174.700 -0.779 0.000 0.750 141 T CA -0.224 61.557 62.100 -0.531 0.000 1.687 141 T CB -0.188 68.503 68.868 -0.295 0.000 2.488 141 T HN -0.128 nan 8.240 nan 0.000 0.417 142 F N -0.687 119.299 119.950 0.059 0.000 2.661 142 F HA 0.637 5.167 4.527 0.006 0.000 0.347 142 F C 1.289 177.096 175.800 0.012 0.000 1.086 142 F CA -1.617 56.445 58.000 0.102 0.000 1.016 142 F CB 0.512 39.525 39.000 0.020 0.000 1.368 142 F HN 0.139 nan 8.300 nan 0.000 0.505 143 I N 0.316 120.998 120.570 0.186 0.000 2.264 143 I HA -0.151 4.023 4.170 0.006 0.000 0.248 143 I C 1.379 177.474 176.117 -0.037 0.000 1.111 143 I CA 1.872 63.131 61.300 -0.068 0.000 1.382 143 I CB -0.082 37.861 38.000 -0.094 0.000 1.060 143 I HN 0.343 nan 8.210 nan 0.000 0.418 144 V N -1.113 118.807 119.914 0.010 0.000 3.264 144 V HA 0.259 4.383 4.120 0.006 0.000 0.262 144 V C 0.388 176.495 176.094 0.022 0.000 1.616 144 V CA 0.561 62.858 62.300 -0.004 0.000 1.033 144 V CB 0.782 32.588 31.823 -0.029 0.000 0.865 144 V HN 0.084 nan 8.190 nan 0.000 0.420 145 V N -1.126 118.820 119.914 0.053 0.000 3.182 145 V HA 0.627 4.751 4.120 0.006 0.000 0.311 145 V C 0.820 177.001 176.094 0.144 0.000 1.221 145 V CA 0.263 62.602 62.300 0.066 0.000 1.060 145 V CB 1.351 33.194 31.823 0.034 0.000 1.164 145 V HN 0.369 nan 8.190 nan 0.000 0.466 146 D N -1.143 119.335 120.400 0.131 0.000 2.349 146 D HA 0.108 4.752 4.640 0.006 0.000 0.224 146 D C 0.458 176.945 176.300 0.312 0.000 1.029 146 D CA 0.438 54.557 54.000 0.198 0.000 0.879 146 D CB -0.013 40.855 40.800 0.113 0.000 0.906 146 D HN 0.698 nan 8.370 nan 0.000 0.528 147 Q N -0.226 119.663 119.800 0.148 0.000 2.433 147 Q HA 0.394 4.738 4.340 0.006 0.000 0.279 147 Q C -0.691 174.882 176.000 -0.713 0.000 1.105 147 Q CA -1.163 54.538 55.803 -0.169 0.000 0.815 147 Q CB 2.758 31.428 28.738 -0.113 0.000 1.403 147 Q HN 0.165 nan 8.270 nan 0.000 0.435 148 I N 1.705 121.415 120.570 -1.433 0.000 2.692 148 I HA 0.044 4.218 4.170 0.006 0.000 0.284 148 I C -0.141 175.660 176.117 -0.527 0.000 1.159 148 I CA 0.593 61.114 61.300 -1.298 0.000 1.423 148 I CB 0.538 37.833 38.000 -1.174 0.000 1.380 148 I HN 0.768 nan 8.210 nan 0.000 0.580 149 S N 5.268 120.724 115.700 -0.407 0.000 2.709 149 S HA 0.360 4.834 4.470 0.006 0.000 0.302 149 S C 0.580 175.064 174.600 -0.194 0.000 1.127 149 S CA -0.691 57.346 58.200 -0.272 0.000 0.905 149 S CB 1.175 64.144 63.200 -0.385 0.000 1.151 149 S HN 0.647 nan 8.310 nan 0.000 0.510 150 F N 0.068 119.963 119.950 -0.093 0.000 2.269 150 F HA 0.194 4.725 4.527 0.006 0.000 0.301 150 F C 2.166 177.944 175.800 -0.038 0.000 1.082 150 F CA 0.776 58.764 58.000 -0.018 0.000 1.360 150 F CB -1.097 37.792 39.000 -0.184 0.000 1.041 150 F HN 0.631 nan 8.300 nan 0.000 0.512 151 A N 0.627 122.966 122.820 -0.802 0.000 2.015 151 A HA -0.141 4.183 4.320 0.006 0.000 0.219 151 A C 2.033 179.485 177.584 -0.220 0.000 1.163 151 A CA 1.632 53.374 52.037 -0.492 0.000 0.646 151 A CB -0.931 17.699 19.000 -0.617 0.000 0.806 151 A HN 0.506 nan 8.150 nan 0.000 0.448 152 D N -1.121 119.139 120.400 -0.234 0.000 2.097 152 D HA -0.160 4.484 4.640 0.006 0.000 0.195 152 D C 1.608 177.803 176.300 -0.176 0.000 0.989 152 D CA 1.502 55.411 54.000 -0.152 0.000 0.827 152 D CB -0.219 40.422 40.800 -0.264 0.000 0.966 152 D HN 0.597 nan 8.370 nan 0.000 0.456 153 Y N 1.165 121.427 120.300 -0.063 0.000 2.224 153 Y HA -0.151 4.402 4.550 0.006 0.000 0.289 153 Y C 2.284 178.155 175.900 -0.048 0.000 1.146 153 Y CA 0.830 58.894 58.100 -0.061 0.000 1.182 153 Y CB -0.551 37.860 38.460 -0.081 0.000 0.983 153 Y HN -0.049 nan 8.280 nan 0.000 0.524 154 N N 0.417 119.175 118.700 0.096 0.000 2.142 154 N HA -0.142 4.601 4.740 0.006 0.000 0.186 154 N C 1.802 177.289 175.510 -0.039 0.000 1.023 154 N CA 0.913 53.982 53.050 0.032 0.000 0.852 154 N CB -0.448 38.062 38.487 0.037 0.000 0.998 154 N HN 0.306 nan 8.380 nan 0.000 0.424 155 L N 0.371 121.542 121.223 -0.087 0.000 2.017 155 L HA -0.008 4.336 4.340 0.006 0.000 0.208 155 L C 2.096 178.921 176.870 -0.076 0.000 1.073 155 L CA 1.314 56.044 54.840 -0.182 0.000 0.745 155 L CB -1.100 40.835 42.059 -0.206 0.000 0.894 155 L HN 0.246 nan 8.230 nan 0.000 0.432 156 L N -0.028 121.200 121.223 0.008 0.000 2.013 156 L HA -0.261 4.083 4.340 0.006 0.000 0.212 156 L C 2.158 179.038 176.870 0.017 0.000 1.073 156 L CA 2.428 57.270 54.840 0.004 0.000 0.753 156 L CB -1.063 40.960 42.059 -0.059 0.000 0.890 156 L HN 0.565 nan 8.230 nan 0.000 0.432 157 D N -1.241 119.179 120.400 0.033 0.000 2.097 157 D HA -0.240 4.404 4.640 0.006 0.000 0.195 157 D C 2.167 178.474 176.300 0.011 0.000 0.989 157 D CA 1.329 55.361 54.000 0.054 0.000 0.827 157 D CB -0.162 40.680 40.800 0.070 0.000 0.966 157 D HN 0.293 nan 8.370 nan 0.000 0.456 158 L N 0.224 121.428 121.223 -0.032 0.000 2.043 158 L HA -0.129 4.214 4.340 0.006 0.000 0.212 158 L C 2.082 178.982 176.870 0.050 0.000 1.075 158 L CA 1.586 56.405 54.840 -0.036 0.000 0.752 158 L CB -0.484 41.487 42.059 -0.146 0.000 0.891 158 L HN 0.231 nan 8.230 nan 0.000 0.432 159 L N -1.691 119.524 121.223 -0.014 0.000 2.056 159 L HA -0.208 4.136 4.340 0.006 0.000 0.207 159 L C 2.487 179.411 176.870 0.090 0.000 1.078 159 L CA 1.070 55.928 54.840 0.029 0.000 0.749 159 L CB -0.573 41.497 42.059 0.019 0.000 0.901 159 L HN 0.276 nan 8.230 nan 0.000 0.433 160 L N 0.299 121.564 121.223 0.069 0.000 2.046 160 L HA -0.226 4.118 4.340 0.006 0.000 0.208 160 L C 2.568 179.483 176.870 0.075 0.000 1.077 160 L CA 1.532 56.422 54.840 0.082 0.000 0.747 160 L CB -0.540 41.579 42.059 0.099 0.000 0.896 160 L HN 0.364 nan 8.230 nan 0.000 0.432 161 I N -3.710 116.875 120.570 0.026 0.000 2.546 161 I HA -0.203 3.970 4.170 0.006 0.000 0.255 161 I C 2.116 178.190 176.117 -0.071 0.000 1.163 161 I CA 1.338 62.600 61.300 -0.063 0.000 1.457 161 I CB -0.593 37.246 38.000 -0.269 0.000 1.092 161 I HN 0.183 nan 8.210 nan 0.000 0.434 162 H N 1.328 120.395 119.070 -0.004 0.000 2.470 162 H HA 0.067 4.624 4.556 0.002 0.000 0.289 162 H C 1.936 177.335 175.328 0.119 0.000 1.033 162 H CA 1.218 57.327 56.048 0.101 0.000 1.331 162 H CB 0.106 29.930 29.762 0.104 0.000 1.414 162 H HN 0.435 nan 8.280 nan 0.000 0.545 163 E N -0.108 120.201 120.200 0.182 0.000 2.274 163 E HA -0.085 4.269 4.350 0.006 0.000 0.194 163 E C 1.690 178.357 176.600 0.111 0.000 0.996 163 E CA 0.674 57.158 56.400 0.141 0.000 0.840 163 E CB 0.303 30.072 29.700 0.115 0.000 0.772 163 E HN 0.266 nan 8.360 nan 0.000 0.491 164 V N 0.887 120.859 119.914 0.097 0.000 2.446 164 V HA -0.163 3.961 4.120 0.006 0.000 0.244 164 V C 2.108 178.257 176.094 0.091 0.000 1.039 164 V CA 0.826 63.173 62.300 0.079 0.000 1.045 164 V CB -0.104 31.755 31.823 0.060 0.000 0.681 164 V HN 0.203 nan 8.190 nan 0.000 0.459 165 L N 0.602 121.890 121.223 0.109 0.000 2.093 165 L HA 0.203 4.547 4.340 0.006 0.000 0.208 165 L C 1.165 178.112 176.870 0.128 0.000 1.085 165 L CA 2.023 56.939 54.840 0.127 0.000 0.755 165 L CB -0.247 41.886 42.059 0.123 0.000 0.904 165 L HN 0.234 nan 8.230 nan 0.000 0.435 166 A N -0.537 122.372 122.820 0.149 0.000 2.984 166 A HA 0.583 4.907 4.320 0.006 0.000 0.320 166 A C -2.563 175.100 177.584 0.131 0.000 1.142 166 A CA -1.089 51.034 52.037 0.143 0.000 0.772 166 A CB -0.206 18.906 19.000 0.187 0.000 1.195 166 A HN 0.059 nan 8.150 nan 0.000 0.459 167 P HA 0.211 nan 4.420 nan 0.000 0.261 167 P C 1.260 178.612 177.300 0.087 0.000 1.173 167 P CA 2.414 65.567 63.100 0.088 0.000 0.760 167 P CB 0.648 32.389 31.700 0.067 0.000 0.783 168 G N 2.374 111.227 108.800 0.088 0.000 2.179 168 G HA2 -0.381 3.583 3.960 0.006 0.000 0.260 168 G HA3 -0.381 3.583 3.960 0.006 0.000 0.260 168 G C 1.166 176.129 174.900 0.105 0.000 0.977 168 G CA 0.218 45.367 45.100 0.081 0.000 0.641 168 G HN 0.714 nan 8.290 nan 0.000 0.533 169 C N -1.045 118.341 119.300 0.143 0.000 2.409 169 C HA 0.311 4.775 4.460 0.006 0.000 0.288 169 C C 2.311 177.461 174.990 0.267 0.000 1.395 169 C CA 1.167 60.302 59.018 0.194 0.000 1.792 169 C CB -0.993 26.881 27.740 0.224 0.000 1.847 169 C HN 0.299 nan 8.230 nan 0.000 0.534 170 L N 0.992 122.350 121.223 0.226 0.000 2.567 170 L HA 0.180 4.524 4.340 0.006 0.000 0.225 170 L C 1.827 178.806 176.870 0.182 0.000 1.119 170 L CA 1.189 56.202 54.840 0.288 0.000 0.871 170 L CB -0.765 41.415 42.059 0.202 0.000 1.036 170 L HN 0.184 nan 8.230 nan 0.000 0.459 171 D N 0.306 120.758 120.400 0.087 0.000 2.221 171 D HA -0.129 4.515 4.640 0.006 0.000 0.204 171 D C 2.068 178.321 176.300 -0.079 0.000 0.982 171 D CA 1.318 55.327 54.000 0.014 0.000 0.857 171 D CB 0.157 40.960 40.800 0.005 0.000 0.934 171 D HN 0.305 nan 8.370 nan 0.000 0.475 172 A N -0.614 122.076 122.820 -0.217 0.000 2.238 172 A HA 0.094 4.418 4.320 0.006 0.000 0.208 172 A C 0.086 177.194 177.584 -0.793 0.000 1.177 172 A CA 0.032 51.746 52.037 -0.538 0.000 0.804 172 A CB -0.159 18.386 19.000 -0.759 0.000 0.823 172 A HN 0.066 nan 8.150 nan 0.000 0.482 173 F N -0.029 119.932 119.950 0.018 0.000 2.564 173 F HA 0.326 4.853 4.527 -0.000 0.000 0.368 173 F C -1.677 174.134 175.800 0.017 0.000 1.127 173 F CA -2.421 55.587 58.000 0.014 0.000 1.170 173 F CB 1.433 40.445 39.000 0.021 0.000 1.397 173 F HN -0.013 nan 8.300 nan 0.000 0.493 174 P HA -0.192 nan 4.420 nan 0.000 0.216 174 P C 1.581 178.935 177.300 0.090 0.000 1.150 174 P CA 1.564 64.710 63.100 0.078 0.000 0.837 174 P CB 0.628 32.350 31.700 0.036 0.000 0.786 175 L N -1.169 120.112 121.223 0.096 0.000 2.027 175 L HA -0.111 4.233 4.340 0.006 0.000 0.206 175 L C 2.939 179.865 176.870 0.092 0.000 1.074 175 L CA 1.144 56.024 54.840 0.066 0.000 0.745 175 L CB -1.030 41.045 42.059 0.027 0.000 0.898 175 L HN -0.106 nan 8.230 nan 0.000 0.433 176 L N -0.787 120.501 121.223 0.108 0.000 2.083 176 L HA -0.202 4.142 4.340 0.006 0.000 0.209 176 L C 2.755 179.740 176.870 0.191 0.000 1.083 176 L CA 1.054 55.968 54.840 0.123 0.000 0.752 176 L CB -0.444 41.666 42.059 0.085 0.000 0.899 176 L HN 0.221 nan 8.230 nan 0.000 0.433 177 S N -0.010 115.785 115.700 0.157 0.000 2.348 177 S HA -0.182 4.292 4.470 0.006 0.000 0.221 177 S C 2.157 176.816 174.600 0.098 0.000 1.033 177 S CA 1.313 59.586 58.200 0.121 0.000 1.010 177 S CB -0.352 62.907 63.200 0.098 0.000 0.891 177 S HN 0.509 nan 8.310 nan 0.000 0.442 178 A N 0.198 123.073 122.820 0.092 0.000 2.019 178 A HA -0.083 4.241 4.320 0.006 0.000 0.219 178 A C 1.914 179.544 177.584 0.077 0.000 1.164 178 A CA 1.339 53.413 52.037 0.061 0.000 0.644 178 A CB -0.768 18.259 19.000 0.045 0.000 0.805 178 A HN 0.597 nan 8.150 nan 0.000 0.449 179 Y N 0.440 120.724 120.300 -0.027 0.000 2.133 179 Y HA -0.149 4.405 4.550 0.006 0.000 0.287 179 Y C 2.317 178.195 175.900 -0.036 0.000 1.134 179 Y CA 1.928 60.000 58.100 -0.047 0.000 1.133 179 Y CB -0.443 37.993 38.460 -0.041 0.000 0.987 179 Y HN 0.052 nan 8.280 nan 0.000 0.502 180 V N 0.299 120.222 119.914 0.015 0.000 2.295 180 V HA -0.279 3.845 4.120 0.006 0.000 0.246 180 V C 2.620 178.658 176.094 -0.092 0.000 1.049 180 V CA 2.031 64.282 62.300 -0.082 0.000 1.024 180 V CB -1.606 30.237 31.823 0.033 0.000 0.648 180 V HN 0.636 nan 8.190 nan 0.000 0.447 181 G N -0.591 108.187 108.800 -0.036 0.000 2.446 181 G HA2 -0.310 3.654 3.960 0.006 0.000 0.217 181 G HA3 -0.310 3.654 3.960 0.006 0.000 0.217 181 G C 1.716 176.579 174.900 -0.062 0.000 1.168 181 G CA 1.040 46.120 45.100 -0.033 0.000 0.771 181 G HN 0.413 nan 8.290 nan 0.000 0.551 182 R N -0.104 120.347 120.500 -0.083 0.000 2.080 182 R HA 0.024 4.368 4.340 0.006 0.000 0.236 182 R C 2.653 178.879 176.300 -0.123 0.000 1.137 182 R CA 1.342 57.382 56.100 -0.100 0.000 0.943 182 R CB -0.436 29.793 30.300 -0.118 0.000 0.846 182 R HN 0.385 nan 8.270 nan 0.000 0.431 183 L N 0.216 121.309 121.223 -0.217 0.000 2.083 183 L HA -0.130 4.214 4.340 0.006 0.000 0.209 183 L C 2.376 179.183 176.870 -0.106 0.000 1.083 183 L CA 1.233 55.955 54.840 -0.197 0.000 0.752 183 L CB -0.278 41.549 42.059 -0.387 0.000 0.899 183 L HN 0.239 nan 8.230 nan 0.000 0.433 184 S N -0.092 115.546 115.700 -0.102 0.000 2.474 184 S HA -0.070 4.404 4.470 0.006 0.000 0.235 184 S C 1.994 176.577 174.600 -0.029 0.000 0.997 184 S CA 0.956 59.123 58.200 -0.055 0.000 0.949 184 S CB -0.081 63.089 63.200 -0.051 0.000 0.766 184 S HN 0.489 nan 8.310 nan 0.000 0.517 185 A N 1.323 124.125 122.820 -0.031 0.000 2.123 185 A HA 0.141 4.465 4.320 0.006 0.000 0.214 185 A C 0.971 178.557 177.584 0.003 0.000 1.152 185 A CA -0.047 51.982 52.037 -0.013 0.000 0.728 185 A CB -0.135 18.854 19.000 -0.018 0.000 0.814 185 A HN 0.354 nan 8.150 nan 0.000 0.464 186 R N 0.626 121.131 120.500 0.009 0.000 2.488 186 R HA 0.056 4.400 4.340 0.006 0.000 0.317 186 R C -1.775 174.549 176.300 0.041 0.000 0.941 186 R CA -0.845 55.275 56.100 0.033 0.000 1.076 186 R CB -0.102 30.230 30.300 0.053 0.000 0.917 186 R HN 0.204 nan 8.270 nan 0.000 0.407 187 P HA -0.336 nan 4.420 nan 0.000 0.212 187 P C 0.526 177.860 177.300 0.056 0.000 1.128 187 P CA 1.711 64.836 63.100 0.041 0.000 0.961 187 P CB 0.160 31.883 31.700 0.038 0.000 0.782 188 K N -1.513 118.925 120.400 0.064 0.000 2.103 188 K HA -0.162 4.162 4.320 0.006 0.000 0.207 188 K C 2.033 178.700 176.600 0.113 0.000 1.048 188 K CA 1.158 57.493 56.287 0.080 0.000 0.930 188 K CB -0.826 31.713 32.500 0.065 0.000 0.716 188 K HN 0.064 nan 8.250 nan 0.000 0.444 189 L N 1.829 123.114 121.223 0.103 0.000 2.072 189 L HA -0.109 4.235 4.340 0.006 0.000 0.205 189 L C 2.216 179.152 176.870 0.111 0.000 1.079 189 L CA 1.745 56.664 54.840 0.132 0.000 0.752 189 L CB -0.411 41.717 42.059 0.116 0.000 0.906 189 L HN 0.013 nan 8.230 nan 0.000 0.436 190 K N -0.550 119.886 120.400 0.061 0.000 2.032 190 K HA -0.188 4.136 4.320 0.006 0.000 0.209 190 K C 1.994 178.609 176.600 0.026 0.000 1.048 190 K CA 1.535 57.836 56.287 0.023 0.000 0.927 190 K CB -0.268 32.242 32.500 0.017 0.000 0.712 190 K HN 0.408 nan 8.250 nan 0.000 0.441 191 A N 0.781 123.637 122.820 0.060 0.000 1.908 191 A HA -0.180 4.143 4.320 0.006 0.000 0.218 191 A C 2.025 179.660 177.584 0.085 0.000 1.181 191 A CA 1.518 53.593 52.037 0.064 0.000 0.627 191 A CB -0.874 18.173 19.000 0.080 0.000 0.818 191 A HN 0.548 nan 8.150 nan 0.000 0.445 192 F N 0.643 120.588 119.950 -0.009 0.000 2.075 192 F HA -0.134 4.397 4.527 0.006 0.000 0.297 192 F C 1.875 177.628 175.800 -0.077 0.000 1.113 192 F CA 1.736 59.735 58.000 -0.001 0.000 1.218 192 F CB -0.444 38.571 39.000 0.025 0.000 0.984 192 F HN 0.131 nan 8.300 nan 0.000 0.472 193 L N -0.123 120.902 121.223 -0.331 0.000 2.187 193 L HA -0.187 4.157 4.340 0.006 0.000 0.213 193 L C 2.487 179.163 176.870 -0.324 0.000 1.100 193 L CA 1.081 55.533 54.840 -0.647 0.000 0.765 193 L CB -0.946 40.859 42.059 -0.423 0.000 0.904 193 L HN 0.309 nan 8.230 nan 0.000 0.437 194 A N -0.779 121.944 122.820 -0.161 0.000 2.195 194 A HA 0.046 4.370 4.320 0.006 0.000 0.210 194 A C 1.342 178.897 177.584 -0.047 0.000 1.165 194 A CA 0.383 52.383 52.037 -0.062 0.000 0.806 194 A CB -0.190 18.792 19.000 -0.030 0.000 0.847 194 A HN 0.406 nan 8.150 nan 0.000 0.482 195 S N -0.143 115.501 115.700 -0.093 0.000 2.585 195 S HA 0.293 4.767 4.470 0.006 0.000 0.273 195 S C -1.728 172.850 174.600 -0.037 0.000 1.339 195 S CA -0.748 57.417 58.200 -0.057 0.000 1.028 195 S CB 0.833 64.003 63.200 -0.051 0.000 0.906 195 S HN 0.060 nan 8.310 nan 0.000 0.528 196 P HA -0.110 nan 4.420 nan 0.000 0.218 196 P C 1.376 178.676 177.300 -0.000 0.000 1.148 196 P CA 1.163 64.261 63.100 -0.003 0.000 0.822 196 P CB 0.020 31.721 31.700 0.000 0.000 0.784 197 E N -1.827 118.378 120.200 0.008 0.000 2.171 197 E HA -0.256 4.098 4.350 0.006 0.000 0.197 197 E C 1.658 178.289 176.600 0.051 0.000 0.997 197 E CA 1.162 57.592 56.400 0.051 0.000 0.810 197 E CB -0.282 29.482 29.700 0.107 0.000 0.738 197 E HN 0.286 nan 8.360 nan 0.000 0.467 198 Y N -0.644 119.523 120.300 -0.222 0.000 2.351 198 Y HA -0.003 4.551 4.550 0.006 0.000 0.291 198 Y C 2.033 177.857 175.900 -0.128 0.000 1.153 198 Y CA 0.783 58.728 58.100 -0.258 0.000 1.193 198 Y CB -0.177 37.907 38.460 -0.627 0.000 1.187 198 Y HN -0.158 nan 8.280 nan 0.000 0.524 199 V N 1.702 121.642 119.914 0.045 0.000 2.380 199 V HA -0.326 3.798 4.120 0.006 0.000 0.251 199 V C 1.139 177.190 176.094 -0.073 0.000 1.063 199 V CA 2.200 64.497 62.300 -0.005 0.000 1.055 199 V CB -0.702 31.149 31.823 0.047 0.000 0.657 199 V HN 0.485 nan 8.190 nan 0.000 0.455 200 N N 0.019 118.687 118.700 -0.054 0.000 2.370 200 N HA 0.214 4.958 4.740 0.006 0.000 0.198 200 N C 0.028 175.505 175.510 -0.055 0.000 1.156 200 N CA 0.251 53.275 53.050 -0.045 0.000 0.839 200 N CB 0.230 38.705 38.487 -0.020 0.000 0.989 200 N HN 0.407 nan 8.380 nan 0.000 0.468 201 L N 2.021 123.187 121.223 -0.096 0.000 2.317 201 L HA 0.459 4.803 4.340 0.006 0.000 0.281 201 L C -2.095 174.707 176.870 -0.113 0.000 1.024 201 L CA -1.823 52.970 54.840 -0.079 0.000 0.810 201 L CB 2.123 44.147 42.059 -0.059 0.000 1.240 201 L HN -0.176 nan 8.230 nan 0.000 0.427 202 P HA 0.187 nan 4.420 nan 0.000 0.274 202 P C 0.814 178.073 177.300 -0.068 0.000 1.231 202 P CA -0.346 62.708 63.100 -0.077 0.000 0.790 202 P CB 1.571 33.234 31.700 -0.063 0.000 0.951 203 I N 0.054 120.583 120.570 -0.067 0.000 2.179 203 I HA -0.160 4.014 4.170 0.006 0.000 0.242 203 I C 1.286 177.428 176.117 0.042 0.000 1.088 203 I CA 1.500 62.786 61.300 -0.023 0.000 1.357 203 I CB -0.355 37.644 38.000 -0.001 0.000 1.051 203 I HN 0.394 nan 8.210 nan 0.000 0.409 204 N N -0.258 118.441 118.700 -0.000 0.000 2.815 204 N HA 0.277 5.021 4.740 0.006 0.000 0.315 204 N C 0.613 176.123 175.510 -0.000 0.000 1.320 204 N CA -0.022 53.040 53.050 0.020 0.000 0.846 204 N CB 1.030 39.420 38.487 -0.161 0.000 1.344 204 N HN 0.008 nan 8.380 nan 0.000 0.593 205 G N -0.486 108.363 108.800 0.082 0.000 2.986 205 G HA2 -0.098 3.866 3.960 0.006 0.000 0.213 205 G HA3 -0.098 3.866 3.960 0.006 0.000 0.213 205 G C 0.558 175.450 174.900 -0.013 0.000 1.156 205 G CA -0.037 45.076 45.100 0.022 0.000 0.763 205 G HN 0.606 nan 8.290 nan 0.000 0.547 206 N N -0.332 118.322 118.700 -0.078 0.000 2.238 206 N HA 0.211 4.955 4.740 0.006 0.000 0.222 206 N C 1.412 176.813 175.510 -0.181 0.000 1.133 206 N CA 0.087 53.065 53.050 -0.119 0.000 0.854 206 N CB 0.125 38.524 38.487 -0.146 0.000 1.041 206 N HN 0.266 nan 8.380 nan 0.000 0.510 207 G N 0.138 108.832 108.800 -0.177 0.000 2.184 207 G HA2 -0.333 3.631 3.960 0.006 0.000 0.264 207 G HA3 -0.333 3.631 3.960 0.006 0.000 0.264 207 G C -0.212 174.533 174.900 -0.258 0.000 0.975 207 G CA 0.518 45.511 45.100 -0.177 0.000 0.642 207 G HN 0.500 nan 8.290 nan 0.000 0.536 208 K N 0.450 120.622 120.400 -0.381 0.000 2.098 208 K HA 0.645 4.969 4.320 0.006 0.000 0.258 208 K C 0.495 176.807 176.600 -0.481 0.000 0.973 208 K CA -0.118 55.817 56.287 -0.587 0.000 0.898 208 K CB 1.152 33.124 32.500 -0.881 0.000 1.057 208 K HN 0.687 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.530 119.800 -0.451 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.698 55.803 -0.175 0.000 1.022 209 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481