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 4gss_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIFTNY 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 0.000 177.103 177.300 -0.329 0.000 1.155 2 P CA 0.000 62.903 63.100 -0.328 0.000 0.800 2 P CB 0.000 31.583 31.700 -0.195 0.000 0.726 3 Y N -0.227 120.055 120.300 -0.031 0.000 2.409 3 Y HA 0.685 5.240 4.550 0.008 0.000 0.339 3 Y C 0.200 175.992 175.900 -0.180 0.000 1.033 3 Y CA -0.244 57.751 58.100 -0.175 0.000 1.094 3 Y CB 2.160 40.641 38.460 0.035 0.000 1.210 3 Y HN 0.122 nan 8.280 nan 0.000 0.456 4 T N 2.527 116.900 114.554 -0.301 0.000 2.991 4 T HA 0.459 4.813 4.350 0.007 0.000 0.303 4 T C -1.255 173.295 174.700 -0.251 0.000 1.015 4 T CA -0.723 61.286 62.100 -0.151 0.000 1.007 4 T CB 1.183 69.970 68.868 -0.136 0.000 1.034 4 T HN 0.539 nan 8.240 nan 0.000 0.446 5 V N 2.430 122.383 119.914 0.066 0.000 2.417 5 V HA 0.859 4.983 4.120 0.007 0.000 0.291 5 V C -0.855 175.315 176.094 0.128 0.000 1.024 5 V CA -0.541 61.848 62.300 0.149 0.000 0.861 5 V CB 1.421 33.394 31.823 0.251 0.000 0.985 5 V HN 0.648 nan 8.190 nan 0.000 0.436 6 V N 7.800 127.768 119.914 0.089 0.000 2.357 6 V HA 0.639 4.763 4.120 0.007 0.000 0.284 6 V C -0.591 175.573 176.094 0.117 0.000 1.018 6 V CA -0.276 62.065 62.300 0.069 0.000 0.841 6 V CB 0.774 32.611 31.823 0.023 0.000 0.991 6 V HN 0.983 nan 8.190 nan 0.000 0.437 7 Y N 4.376 124.607 120.300 -0.116 0.000 2.689 7 Y HA 0.621 5.175 4.550 0.006 0.000 0.333 7 Y C -0.765 174.995 175.900 -0.235 0.000 1.208 7 Y CA -1.971 56.011 58.100 -0.197 0.000 1.055 7 Y CB 1.442 39.898 38.460 -0.007 0.000 1.304 7 Y HN 0.478 nan 8.280 nan 0.000 0.455 8 F N 3.878 123.445 119.950 -0.638 0.000 2.435 8 F HA 0.330 4.862 4.527 0.008 0.000 0.316 8 F C -1.536 174.079 175.800 -0.309 0.000 1.220 8 F CA -1.510 56.193 58.000 -0.494 0.000 1.241 8 F CB 0.113 38.726 39.000 -0.644 0.000 1.234 8 F HN 0.215 nan 8.300 nan 0.000 0.569 9 P HA 0.101 nan 4.420 nan 0.000 0.225 9 P C -0.949 176.367 177.300 0.028 0.000 1.768 9 P CA 0.362 63.488 63.100 0.044 0.000 0.943 9 P CB -0.296 31.428 31.700 0.040 0.000 1.936 10 V N -1.750 118.185 119.914 0.035 0.000 3.159 10 V HA 0.475 4.600 4.120 0.007 0.000 0.308 10 V C 1.304 177.534 176.094 0.226 0.000 1.190 10 V CA -1.190 61.151 62.300 0.068 0.000 1.037 10 V CB 2.444 34.279 31.823 0.021 0.000 1.060 10 V HN -0.075 nan 8.190 nan 0.000 0.437 11 R N 1.446 122.054 120.500 0.180 0.000 2.052 11 R HA 0.276 4.620 4.340 0.007 0.000 0.226 11 R C 1.769 178.270 176.300 0.335 0.000 1.145 11 R CA 1.274 57.505 56.100 0.219 0.000 0.952 11 R CB -0.853 29.495 30.300 0.081 0.000 0.847 11 R HN 1.379 nan 8.270 nan 0.000 0.431 12 G N 1.476 110.456 108.800 0.299 0.000 2.684 12 G HA2 -0.414 3.550 3.960 0.007 0.000 0.342 12 G HA3 -0.414 3.550 3.960 0.007 0.000 0.342 12 G C 0.533 175.571 174.900 0.230 0.000 1.316 12 G CA 1.011 46.314 45.100 0.338 0.000 0.994 12 G HN 0.411 nan 8.290 nan 0.000 0.541 13 R N -0.710 119.901 120.500 0.185 0.000 2.328 13 R HA 0.202 4.546 4.340 0.007 0.000 0.200 13 R C 1.766 177.945 176.300 -0.202 0.000 0.983 13 R CA 0.690 56.780 56.100 -0.017 0.000 1.062 13 R CB -0.363 29.929 30.300 -0.014 0.000 0.956 13 R HN 0.385 nan 8.270 nan 0.000 0.479 14 C N -1.153 118.006 119.300 -0.235 0.000 3.230 14 C HA 0.299 4.763 4.460 0.007 0.000 0.300 14 C C 2.475 177.443 174.990 -0.037 0.000 1.292 14 C CA -0.177 58.697 59.018 -0.241 0.000 1.707 14 C CB 0.148 27.678 27.740 -0.351 0.000 2.181 14 C HN 0.549 nan 8.230 nan 0.000 0.655 15 A N 1.503 124.374 122.820 0.084 0.000 1.892 15 A HA -0.086 4.238 4.320 0.007 0.000 0.218 15 A C 2.354 180.001 177.584 0.106 0.000 1.188 15 A CA 2.386 54.546 52.037 0.204 0.000 0.631 15 A CB -0.940 18.215 19.000 0.258 0.000 0.822 15 A HN 0.567 nan 8.150 nan 0.000 0.447 16 A N 0.081 122.916 122.820 0.026 0.000 1.877 16 A HA -0.005 4.319 4.320 0.007 0.000 0.216 16 A C 2.134 179.616 177.584 -0.171 0.000 1.186 16 A CA 1.844 53.870 52.037 -0.018 0.000 0.620 16 A CB -0.838 18.166 19.000 0.008 0.000 0.822 16 A HN 1.094 nan 8.150 nan 0.000 0.443 17 L N -1.931 119.142 121.223 -0.249 0.000 2.141 17 L HA 0.044 4.388 4.340 0.007 0.000 0.209 17 L C 2.141 178.659 176.870 -0.586 0.000 1.094 17 L CA 1.874 56.458 54.840 -0.426 0.000 0.763 17 L CB -0.708 41.079 42.059 -0.453 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.437 18 R N -0.199 120.014 120.500 -0.479 0.000 2.075 18 R HA 0.030 4.374 4.340 0.007 0.000 0.232 18 R C 2.299 178.069 176.300 -0.884 0.000 1.126 18 R CA 1.929 57.632 56.100 -0.662 0.000 0.963 18 R CB -0.464 29.794 30.300 -0.071 0.000 0.858 18 R HN 0.411 nan 8.270 nan 0.000 0.435 19 M N 0.462 119.698 119.600 -0.607 0.000 2.117 19 M HA -0.186 4.299 4.480 0.007 0.000 0.262 19 M C 2.389 178.234 176.300 -0.758 0.000 1.065 19 M CA 1.504 56.450 55.300 -0.590 0.000 1.114 19 M CB -0.366 32.151 32.600 -0.139 0.000 1.361 19 M HN 0.233 nan 8.290 nan 0.000 0.408 20 L N 0.708 121.325 121.223 -1.010 0.000 1.994 20 L HA -0.235 4.110 4.340 0.007 0.000 0.208 20 L C 2.292 178.651 176.870 -0.851 0.000 1.071 20 L CA 1.463 55.433 54.840 -1.450 0.000 0.745 20 L CB -0.235 41.162 42.059 -1.103 0.000 0.892 20 L HN 0.255 nan 8.230 nan 0.000 0.431 21 L N -0.315 120.437 121.223 -0.785 0.000 2.042 21 L HA -0.235 4.109 4.340 0.007 0.000 0.210 21 L C 2.832 179.501 176.870 -0.334 0.000 1.076 21 L CA 1.292 55.758 54.840 -0.623 0.000 0.749 21 L CB -0.848 40.576 42.059 -1.058 0.000 0.893 21 L HN 0.399 nan 8.230 nan 0.000 0.432 22 A N -0.169 122.400 122.820 -0.418 0.000 1.858 22 A HA -0.294 4.030 4.320 0.007 0.000 0.216 22 A C 1.991 179.527 177.584 -0.080 0.000 1.190 22 A CA 2.168 54.131 52.037 -0.122 0.000 0.617 22 A CB -0.754 17.991 19.000 -0.426 0.000 0.827 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 D N -0.987 119.317 120.400 -0.160 0.000 2.178 23 D HA -0.117 4.527 4.640 0.007 0.000 0.201 23 D C 1.751 178.047 176.300 -0.005 0.000 0.980 23 D CA 1.035 55.021 54.000 -0.023 0.000 0.842 23 D CB -0.002 40.858 40.800 0.099 0.000 0.948 23 D HN 0.316 nan 8.370 nan 0.000 0.472 24 Q N -0.592 119.166 119.800 -0.069 0.000 2.403 24 Q HA 0.193 4.537 4.340 0.007 0.000 0.203 24 Q C 1.130 177.142 176.000 0.020 0.000 0.932 24 Q CA 0.655 56.443 55.803 -0.026 0.000 0.945 24 Q CB 0.398 29.093 28.738 -0.072 0.000 1.045 24 Q HN 0.356 nan 8.270 nan 0.000 0.511 25 G N 1.719 110.543 108.800 0.041 0.000 2.273 25 G HA2 -0.228 3.736 3.960 0.007 0.000 0.280 25 G HA3 -0.228 3.736 3.960 0.007 0.000 0.280 25 G C -0.107 174.863 174.900 0.117 0.000 1.047 25 G CA 0.093 45.240 45.100 0.079 0.000 0.869 25 G HN 0.172 nan 8.290 nan 0.000 0.502 26 Q N -0.139 119.760 119.800 0.165 0.000 2.235 26 Q HA 0.611 4.955 4.340 0.007 0.000 0.256 26 Q C 0.072 176.313 176.000 0.402 0.000 0.951 26 Q CA -0.329 55.630 55.803 0.259 0.000 0.890 26 Q CB 1.835 30.747 28.738 0.290 0.000 1.279 26 Q HN 0.263 nan 8.270 nan 0.000 0.444 27 S N 2.037 117.938 115.700 0.335 0.000 2.508 27 S HA 0.674 5.148 4.470 0.007 0.000 0.284 27 S C -0.726 174.147 174.600 0.455 0.000 1.192 27 S CA -0.739 57.629 58.200 0.280 0.000 1.070 27 S CB 0.457 63.715 63.200 0.097 0.000 1.004 27 S HN 0.559 nan 8.310 nan 0.000 0.493 28 W N 1.993 123.355 121.300 0.105 0.000 3.118 28 W HA 0.783 5.448 4.660 0.007 0.000 0.328 28 W C -1.336 175.219 176.519 0.060 0.000 1.239 28 W CA -1.128 56.286 57.345 0.114 0.000 1.176 28 W CB 0.697 30.258 29.460 0.169 0.000 1.433 28 W HN 0.453 nan 8.180 nan 0.000 0.562 29 K N 1.531 122.029 120.400 0.163 0.000 2.164 29 K HA 0.404 4.729 4.320 0.007 0.000 0.258 29 K C -0.800 175.880 176.600 0.132 0.000 0.951 29 K CA -0.193 56.108 56.287 0.024 0.000 0.844 29 K CB 1.558 34.067 32.500 0.016 0.000 1.099 29 K HN 0.446 nan 8.250 nan 0.000 0.435 30 E N 3.018 123.254 120.200 0.061 0.000 2.133 30 E HA 0.181 4.535 4.350 0.007 0.000 0.274 30 E C -0.860 175.789 176.600 0.082 0.000 0.930 30 E CA -0.572 55.910 56.400 0.138 0.000 0.770 30 E CB 1.624 31.404 29.700 0.133 0.000 1.104 30 E HN 0.512 nan 8.360 nan 0.000 0.403 31 E N 2.453 122.705 120.200 0.087 0.000 2.063 31 E HA 0.228 4.582 4.350 0.007 0.000 0.265 31 E C -0.544 176.085 176.600 0.047 0.000 0.919 31 E CA -0.640 55.789 56.400 0.049 0.000 0.756 31 E CB 1.790 31.509 29.700 0.031 0.000 1.120 31 E HN 0.171 nan 8.360 nan 0.000 0.414 32 V N 3.605 123.543 119.914 0.040 0.000 2.488 32 V HA 0.112 4.236 4.120 0.007 0.000 0.277 32 V C 0.368 176.457 176.094 -0.007 0.000 1.046 32 V CA -0.434 61.881 62.300 0.026 0.000 0.986 32 V CB 1.331 33.177 31.823 0.040 0.000 0.989 32 V HN 0.303 nan 8.190 nan 0.000 0.475 33 V N 5.165 125.030 119.914 -0.081 0.000 2.347 33 V HA 0.383 4.507 4.120 0.007 0.000 0.280 33 V C 0.543 176.639 176.094 0.005 0.000 1.021 33 V CA -0.445 61.794 62.300 -0.102 0.000 0.847 33 V CB 1.840 33.460 31.823 -0.338 0.000 0.990 33 V HN 1.040 nan 8.190 nan 0.000 0.444 34 T N 1.817 116.431 114.554 0.099 0.000 2.913 34 T HA 0.368 4.723 4.350 0.007 0.000 0.287 34 T C 1.244 176.097 174.700 0.254 0.000 1.008 34 T CA -0.525 61.668 62.100 0.156 0.000 1.067 34 T CB 1.673 70.604 68.868 0.104 0.000 0.996 34 T HN 0.152 nan 8.240 nan 0.000 0.513 35 V N 1.954 122.009 119.914 0.235 0.000 2.380 35 V HA -0.193 3.931 4.120 0.007 0.000 0.251 35 V C 2.719 178.962 176.094 0.248 0.000 1.063 35 V CA 2.235 64.687 62.300 0.253 0.000 1.055 35 V CB -0.998 30.895 31.823 0.116 0.000 0.657 35 V HN 0.958 nan 8.190 nan 0.000 0.455 36 E N -0.246 120.053 120.200 0.166 0.000 2.051 36 E HA -0.194 4.160 4.350 0.007 0.000 0.192 36 E C 2.287 178.971 176.600 0.141 0.000 0.991 36 E CA 1.859 58.334 56.400 0.125 0.000 0.799 36 E CB -0.400 29.351 29.700 0.084 0.000 0.748 36 E HN 0.596 nan 8.360 nan 0.000 0.449 37 T N 0.828 115.479 114.554 0.161 0.000 2.720 37 T HA -0.202 4.152 4.350 0.007 0.000 0.268 37 T C 1.283 176.112 174.700 0.216 0.000 1.037 37 T CA 1.016 63.208 62.100 0.154 0.000 1.144 37 T CB -0.380 68.575 68.868 0.145 0.000 0.864 37 T HN 0.401 nan 8.240 nan 0.000 0.444 38 W N 1.812 123.165 121.300 0.088 0.000 2.355 38 W HA -0.136 4.528 4.660 0.007 0.000 0.309 38 W C 1.907 178.481 176.519 0.091 0.000 1.206 38 W CA 1.071 58.487 57.345 0.119 0.000 1.284 38 W CB -0.189 29.438 29.460 0.278 0.000 1.145 38 W HN 0.333 nan 8.180 nan 0.000 0.502 39 Q N 0.036 119.940 119.800 0.174 0.000 2.541 39 Q HA -0.190 4.154 4.340 0.007 0.000 0.215 39 Q C 1.947 177.928 176.000 -0.032 0.000 0.977 39 Q CA 0.808 56.631 55.803 0.033 0.000 0.934 39 Q CB -0.178 28.615 28.738 0.091 0.000 0.988 39 Q HN 0.344 nan 8.270 nan 0.000 0.521 40 E N -0.369 119.813 120.200 -0.029 0.000 2.216 40 E HA -0.127 4.227 4.350 0.007 0.000 0.192 40 E C 1.260 177.802 176.600 -0.098 0.000 0.988 40 E CA 1.158 57.534 56.400 -0.040 0.000 0.834 40 E CB 0.207 29.901 29.700 -0.010 0.000 0.772 40 E HN 0.433 nan 8.360 nan 0.000 0.479 41 G N 0.369 109.055 108.800 -0.190 0.000 2.358 41 G HA2 -0.404 3.560 3.960 0.007 0.000 0.224 41 G HA3 -0.404 3.560 3.960 0.007 0.000 0.224 41 G C 1.352 176.119 174.900 -0.222 0.000 1.073 41 G CA 1.122 46.077 45.100 -0.243 0.000 0.635 41 G HN 0.469 nan 8.290 nan 0.000 0.509 42 S N 0.762 116.380 115.700 -0.137 0.000 2.359 42 S HA 0.035 4.509 4.470 0.007 0.000 0.224 42 S C 2.287 176.829 174.600 -0.097 0.000 1.035 42 S CA 1.622 59.765 58.200 -0.095 0.000 1.018 42 S CB -0.412 62.759 63.200 -0.048 0.000 0.876 42 S HN 0.681 nan 8.310 nan 0.000 0.448 43 L N 1.371 122.537 121.223 -0.096 0.000 2.027 43 L HA -0.087 4.257 4.340 0.007 0.000 0.206 43 L C 2.918 179.720 176.870 -0.112 0.000 1.074 43 L CA 1.893 56.721 54.840 -0.020 0.000 0.745 43 L CB -0.473 41.663 42.059 0.128 0.000 0.898 43 L HN 0.427 nan 8.230 nan 0.000 0.433 44 K N -0.147 119.940 120.400 -0.521 0.000 2.044 44 K HA -0.251 4.073 4.320 0.007 0.000 0.210 44 K C 1.960 178.425 176.600 -0.226 0.000 1.049 44 K CA 1.684 57.572 56.287 -0.665 0.000 0.927 44 K CB -0.134 31.738 32.500 -1.047 0.000 0.713 44 K HN 0.396 nan 8.250 nan 0.000 0.443 45 A N 0.860 123.562 122.820 -0.197 0.000 1.902 45 A HA -0.169 4.156 4.320 0.007 0.000 0.217 45 A C 2.085 179.623 177.584 -0.076 0.000 1.181 45 A CA 2.260 54.227 52.037 -0.116 0.000 0.623 45 A CB -0.744 18.194 19.000 -0.103 0.000 0.818 45 A HN 0.582 nan 8.150 nan 0.000 0.443 46 S N -1.463 114.210 115.700 -0.044 0.000 2.481 46 S HA -0.042 4.432 4.470 0.007 0.000 0.231 46 S C 0.736 175.342 174.600 0.009 0.000 0.996 46 S CA 0.481 58.678 58.200 -0.004 0.000 0.942 46 S CB -1.188 62.033 63.200 0.035 0.000 0.768 46 S HN 0.460 nan 8.310 nan 0.000 0.520 47 C N 2.742 122.049 119.300 0.013 0.000 2.499 47 C HA 0.392 4.856 4.460 0.007 0.000 0.386 47 C C 1.857 176.606 174.990 -0.401 0.000 1.293 47 C CA -0.863 58.111 59.018 -0.073 0.000 1.884 47 C CB -0.274 27.596 27.740 0.217 0.000 2.509 47 C HN 0.577 nan 8.230 nan 0.000 0.566 48 L N 3.771 124.421 121.223 -0.956 0.000 2.011 48 L HA -0.210 4.135 4.340 0.007 0.000 0.225 48 L C 1.327 177.784 176.870 -0.689 0.000 1.084 48 L CA 2.366 56.674 54.840 -0.886 0.000 0.791 48 L CB -0.513 40.799 42.059 -1.245 0.000 0.898 48 L HN 0.783 nan 8.230 nan 0.000 0.440 49 Y N -0.280 119.859 120.300 -0.268 0.000 2.708 49 Y HA 0.459 5.014 4.550 0.008 0.000 0.287 49 Y C 1.555 177.457 175.900 0.003 0.000 1.145 49 Y CA -0.266 57.783 58.100 -0.085 0.000 1.249 49 Y CB -0.318 38.121 38.460 -0.035 0.000 1.152 49 Y HN 0.274 nan 8.280 nan 0.000 0.532 50 G N 0.672 109.517 108.800 0.076 0.000 2.258 50 G HA2 -0.273 3.691 3.960 0.007 0.000 0.274 50 G HA3 -0.273 3.691 3.960 0.007 0.000 0.274 50 G C -0.004 175.145 174.900 0.415 0.000 1.021 50 G CA 0.450 45.649 45.100 0.165 0.000 0.798 50 G HN 0.452 nan 8.290 nan 0.000 0.507 51 Q N -1.778 118.276 119.800 0.423 0.000 2.565 51 Q HA 0.767 5.111 4.340 0.007 0.000 0.294 51 Q C -0.285 175.948 176.000 0.389 0.000 1.005 51 Q CA -1.032 55.047 55.803 0.461 0.000 0.771 51 Q CB 1.783 30.714 28.738 0.322 0.000 1.486 51 Q HN 0.218 nan 8.270 nan 0.000 0.422 52 L N 1.286 122.643 121.223 0.223 0.000 2.286 52 L HA 0.640 4.984 4.340 0.007 0.000 0.265 52 L C -2.167 174.877 176.870 0.290 0.000 1.012 52 L CA -2.124 52.835 54.840 0.199 0.000 0.818 52 L CB 1.410 43.417 42.059 -0.086 0.000 1.337 52 L HN 0.452 nan 8.230 nan 0.000 0.438 53 P HA 0.104 nan 4.420 nan 0.000 0.272 53 P C -1.463 175.891 177.300 0.090 0.000 1.223 53 P CA -0.288 62.854 63.100 0.070 0.000 0.784 53 P CB 1.234 32.783 31.700 -0.253 0.000 0.923 54 K N 1.873 122.299 120.400 0.044 0.000 2.259 54 K HA 0.545 4.870 4.320 0.007 0.000 0.252 54 K C -1.814 174.772 176.600 -0.023 0.000 0.936 54 K CA -0.719 55.498 56.287 -0.116 0.000 0.810 54 K CB 1.159 33.601 32.500 -0.098 0.000 1.143 54 K HN 0.358 nan 8.250 nan 0.000 0.427 55 F N 2.000 121.783 119.950 -0.280 0.000 2.588 55 F HA 0.369 4.900 4.527 0.008 0.000 0.310 55 F C -1.366 174.341 175.800 -0.156 0.000 1.082 55 F CA -0.386 57.510 58.000 -0.173 0.000 0.929 55 F CB 2.305 41.201 39.000 -0.174 0.000 1.254 55 F HN 0.506 nan 8.300 nan 0.000 0.455 56 Q N 3.615 123.034 119.800 -0.635 0.000 2.304 56 Q HA 0.294 4.638 4.340 0.007 0.000 0.270 56 Q C -1.945 173.817 176.000 -0.397 0.000 1.035 56 Q CA -0.918 54.666 55.803 -0.366 0.000 0.781 56 Q CB 2.436 31.032 28.738 -0.237 0.000 1.261 56 Q HN 0.460 nan 8.270 nan 0.000 0.444 57 D N 1.973 122.328 120.400 -0.075 0.000 2.420 57 D HA 0.418 5.062 4.640 0.007 0.000 0.255 57 D C 0.566 176.888 176.300 0.036 0.000 1.185 57 D CA 0.696 54.769 54.000 0.121 0.000 0.904 57 D CB 0.721 41.787 40.800 0.443 0.000 1.102 57 D HN 0.730 nan 8.370 nan 0.000 0.534 58 G N 4.545 113.325 108.800 -0.034 0.000 2.556 58 G HA2 -0.308 3.656 3.960 0.007 0.000 0.283 58 G HA3 -0.308 3.656 3.960 0.007 0.000 0.283 58 G C 0.544 175.425 174.900 -0.032 0.000 1.177 58 G CA 0.474 45.554 45.100 -0.034 0.000 0.978 58 G HN 0.589 nan 8.290 nan 0.000 0.554 59 D N 0.586 120.976 120.400 -0.017 0.000 2.342 59 D HA 0.211 4.855 4.640 0.007 0.000 0.221 59 D C 0.969 177.260 176.300 -0.016 0.000 1.101 59 D CA -0.123 53.866 54.000 -0.019 0.000 0.837 59 D CB 0.034 40.827 40.800 -0.011 0.000 0.938 59 D HN 0.481 nan 8.370 nan 0.000 0.508 60 L N 1.220 122.434 121.223 -0.015 0.000 2.260 60 L HA 0.297 4.641 4.340 0.007 0.000 0.289 60 L C -0.818 176.024 176.870 -0.046 0.000 1.057 60 L CA 0.046 54.871 54.840 -0.025 0.000 0.811 60 L CB 1.114 43.157 42.059 -0.027 0.000 1.184 60 L HN -0.137 nan 8.230 nan 0.000 0.429 61 T N 5.760 120.283 114.554 -0.051 0.000 2.756 61 T HA 0.477 4.831 4.350 0.007 0.000 0.290 61 T C -0.241 174.385 174.700 -0.122 0.000 0.985 61 T CA -0.416 61.624 62.100 -0.099 0.000 0.955 61 T CB 1.192 70.013 68.868 -0.077 0.000 0.930 61 T HN 0.220 nan 8.240 nan 0.000 0.451 62 L N 3.442 124.559 121.223 -0.176 0.000 2.322 62 L HA 0.687 5.032 4.340 0.007 0.000 0.269 62 L C -0.786 175.868 176.870 -0.361 0.000 1.012 62 L CA -1.074 53.681 54.840 -0.142 0.000 0.815 62 L CB 1.141 43.161 42.059 -0.065 0.000 1.295 62 L HN 0.612 nan 8.230 nan 0.000 0.438 63 Y N -0.093 120.251 120.300 0.073 0.000 2.609 63 Y HA 0.598 5.152 4.550 0.007 0.000 0.342 63 Y C -0.668 175.292 175.900 0.099 0.000 1.058 63 Y CA -0.905 57.263 58.100 0.113 0.000 1.055 63 Y CB 1.583 40.141 38.460 0.163 0.000 1.292 63 Y HN 0.465 nan 8.280 nan 0.000 0.476 64 Q N 0.185 120.138 119.800 0.255 0.000 2.554 64 Q HA -0.128 4.216 4.340 0.007 0.000 0.224 64 Q C 0.872 176.871 176.000 -0.003 0.000 1.291 64 Q CA 0.576 56.449 55.803 0.116 0.000 0.526 64 Q CB -0.907 27.897 28.738 0.109 0.000 0.663 64 Q HN 1.007 nan 8.270 nan 0.000 0.319 65 S N 1.445 117.122 115.700 -0.038 0.000 2.372 65 S HA -0.233 4.241 4.470 0.007 0.000 0.227 65 S C 1.178 175.691 174.600 -0.145 0.000 1.044 65 S CA 1.648 59.777 58.200 -0.118 0.000 1.050 65 S CB -0.046 63.093 63.200 -0.101 0.000 0.901 65 S HN 0.664 nan 8.310 nan 0.000 0.447 66 N N 1.139 119.784 118.700 -0.091 0.000 2.309 66 N HA -0.033 4.711 4.740 0.007 0.000 0.182 66 N C 1.641 177.047 175.510 -0.173 0.000 1.018 66 N CA 1.571 54.557 53.050 -0.107 0.000 0.876 66 N CB -0.690 37.779 38.487 -0.030 0.000 0.972 66 N HN 0.529 nan 8.380 nan 0.000 0.434 67 T N 1.695 116.175 114.554 -0.122 0.000 2.821 67 T HA 0.062 4.416 4.350 0.007 0.000 0.267 67 T C 2.131 176.712 174.700 -0.199 0.000 1.046 67 T CA 0.498 62.529 62.100 -0.114 0.000 1.139 67 T CB 0.030 68.881 68.868 -0.029 0.000 0.871 67 T HN 0.161 nan 8.240 nan 0.000 0.454 68 I N 0.639 121.041 120.570 -0.280 0.000 2.252 68 I HA -0.108 4.067 4.170 0.007 0.000 0.245 68 I C 2.234 178.050 176.117 -0.501 0.000 1.102 68 I CA 1.076 62.084 61.300 -0.486 0.000 1.385 68 I CB -0.371 37.215 38.000 -0.689 0.000 1.064 68 I HN 0.181 nan 8.210 nan 0.000 0.414 69 L N 0.211 121.162 121.223 -0.453 0.000 2.017 69 L HA -0.209 4.135 4.340 0.007 0.000 0.208 69 L C 2.807 179.180 176.870 -0.828 0.000 1.073 69 L CA 1.526 56.061 54.840 -0.509 0.000 0.745 69 L CB -0.507 41.353 42.059 -0.330 0.000 0.894 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 R N -1.400 118.572 120.500 -0.879 0.000 2.092 70 R HA -0.198 4.146 4.340 0.007 0.000 0.231 70 R C 2.281 178.362 176.300 -0.366 0.000 1.119 70 R CA 1.346 56.896 56.100 -0.915 0.000 0.970 70 R CB -0.459 29.577 30.300 -0.441 0.000 0.864 70 R HN 0.385 nan 8.270 nan 0.000 0.440 71 H N 0.743 119.611 119.070 -0.336 0.000 2.293 71 H HA -0.093 4.467 4.556 0.007 0.000 0.300 71 H C 1.734 176.945 175.328 -0.195 0.000 1.082 71 H CA 1.495 57.423 56.048 -0.200 0.000 1.308 71 H CB -0.080 29.566 29.762 -0.193 0.000 1.375 71 H HN -0.039 nan 8.280 nan 0.000 0.495 72 L N 0.348 121.321 121.223 -0.417 0.000 2.042 72 L HA -0.056 4.289 4.340 0.007 0.000 0.210 72 L C 2.822 179.528 176.870 -0.274 0.000 1.076 72 L CA 1.951 56.538 54.840 -0.422 0.000 0.749 72 L CB -1.668 40.108 42.059 -0.472 0.000 0.893 72 L HN 0.594 nan 8.230 nan 0.000 0.432 73 G N -1.183 107.464 108.800 -0.254 0.000 2.440 73 G HA2 -0.327 3.637 3.960 0.007 0.000 0.218 73 G HA3 -0.327 3.637 3.960 0.007 0.000 0.218 73 G C 1.949 176.903 174.900 0.090 0.000 1.154 73 G CA 0.948 46.018 45.100 -0.050 0.000 0.767 73 G HN 0.306 nan 8.290 nan 0.000 0.552 74 R N 0.123 120.669 120.500 0.076 0.000 2.062 74 R HA -0.058 4.286 4.340 0.007 0.000 0.229 74 R C 3.014 179.306 176.300 -0.014 0.000 1.128 74 R CA 2.023 58.194 56.100 0.118 0.000 0.960 74 R CB -0.469 29.877 30.300 0.076 0.000 0.855 74 R HN 0.462 nan 8.270 nan 0.000 0.432 75 T N -1.183 113.283 114.554 -0.147 0.000 2.904 75 T HA -0.048 4.306 4.350 0.007 0.000 0.267 75 T C 1.449 176.116 174.700 -0.055 0.000 1.059 75 T CA 0.654 62.676 62.100 -0.130 0.000 1.137 75 T CB 0.014 68.731 68.868 -0.251 0.000 0.879 75 T HN 0.061 nan 8.240 nan 0.000 0.467 76 L N 1.234 122.421 121.223 -0.059 0.000 2.592 76 L HA 0.471 4.815 4.340 0.007 0.000 0.227 76 L C 1.749 178.620 176.870 0.002 0.000 1.127 76 L CA 0.381 55.207 54.840 -0.023 0.000 0.884 76 L CB -0.883 41.147 42.059 -0.049 0.000 1.065 76 L HN 0.654 nan 8.230 nan 0.000 0.457 77 G N 0.646 109.460 108.800 0.024 0.000 2.256 77 G HA2 -0.258 3.706 3.960 0.007 0.000 0.272 77 G HA3 -0.258 3.706 3.960 0.007 0.000 0.272 77 G C 0.294 175.224 174.900 0.051 0.000 1.076 77 G CA 0.314 45.441 45.100 0.045 0.000 0.882 77 G HN 0.337 nan 8.290 nan 0.000 0.497 78 L N -0.873 120.403 121.223 0.087 0.000 3.096 78 L HA 0.417 4.762 4.340 0.007 0.000 0.272 78 L C 0.185 177.141 176.870 0.144 0.000 1.311 78 L CA -0.640 54.242 54.840 0.069 0.000 0.943 78 L CB 0.373 42.478 42.059 0.076 0.000 1.348 78 L HN 0.178 nan 8.230 nan 0.000 0.562 79 Y N 1.178 121.526 120.300 0.080 0.000 2.629 79 Y HA 0.540 5.094 4.550 0.007 0.000 0.282 79 Y C 0.845 176.766 175.900 0.035 0.000 0.994 79 Y CA -0.607 57.566 58.100 0.120 0.000 1.126 79 Y CB 0.800 39.357 38.460 0.162 0.000 1.187 79 Y HN 0.345 nan 8.280 nan 0.000 0.600 80 G N 1.399 110.295 108.800 0.160 0.000 2.758 80 G HA2 -0.284 3.680 3.960 0.007 0.000 0.686 80 G HA3 -0.284 3.680 3.960 0.007 0.000 0.686 80 G C 0.622 175.561 174.900 0.065 0.000 1.389 80 G CA -0.124 45.031 45.100 0.093 0.000 0.845 80 G HN 0.493 nan 8.290 nan 0.000 0.572 81 K N -0.431 119.990 120.400 0.036 0.000 2.361 81 K HA 0.311 4.635 4.320 0.007 0.000 0.196 81 K C 0.545 177.156 176.600 0.018 0.000 1.039 81 K CA 1.417 57.718 56.287 0.024 0.000 1.001 81 K CB 0.237 32.748 32.500 0.018 0.000 0.795 81 K HN 0.848 nan 8.250 nan 0.000 0.495 82 D N -1.103 119.308 120.400 0.019 0.000 2.677 82 D HA 0.027 4.671 4.640 0.007 0.000 0.298 82 D C 0.350 176.651 176.300 0.002 0.000 1.250 82 D CA -0.834 53.169 54.000 0.006 0.000 0.888 82 D CB 0.640 41.443 40.800 0.005 0.000 1.397 82 D HN -0.119 nan 8.370 nan 0.000 0.461 83 Q N -0.753 119.040 119.800 -0.011 0.000 2.135 83 Q HA -0.237 4.108 4.340 0.007 0.000 0.204 83 Q C 1.786 177.787 176.000 0.001 0.000 0.981 83 Q CA 1.691 57.483 55.803 -0.019 0.000 0.856 83 Q CB -0.041 28.683 28.738 -0.022 0.000 0.902 83 Q HN 0.605 nan 8.270 nan 0.000 0.425 84 Q N 0.932 120.736 119.800 0.007 0.000 2.050 84 Q HA -0.218 4.127 4.340 0.007 0.000 0.202 84 Q C 1.718 177.733 176.000 0.025 0.000 0.980 84 Q CA 1.456 57.267 55.803 0.013 0.000 0.840 84 Q CB 0.128 28.872 28.738 0.009 0.000 0.898 84 Q HN 0.395 nan 8.270 nan 0.000 0.424 85 E N -0.094 120.123 120.200 0.029 0.000 2.072 85 E HA -0.181 4.173 4.350 0.007 0.000 0.191 85 E C 1.958 178.606 176.600 0.080 0.000 0.985 85 E CA 0.772 57.196 56.400 0.041 0.000 0.801 85 E CB -0.151 29.571 29.700 0.037 0.000 0.750 85 E HN 0.481 nan 8.360 nan 0.000 0.452 86 A N 1.617 124.499 122.820 0.105 0.000 1.940 86 A HA -0.186 4.139 4.320 0.007 0.000 0.219 86 A C 2.381 180.094 177.584 0.214 0.000 1.176 86 A CA 1.845 54.007 52.037 0.208 0.000 0.631 86 A CB -0.563 18.433 19.000 -0.007 0.000 0.814 86 A HN 0.301 nan 8.150 nan 0.000 0.446 87 A N -0.474 122.408 122.820 0.103 0.000 1.929 87 A HA 0.066 4.390 4.320 0.007 0.000 0.216 87 A C 2.117 179.745 177.584 0.074 0.000 1.176 87 A CA 1.326 53.415 52.037 0.087 0.000 0.628 87 A CB -0.502 18.524 19.000 0.044 0.000 0.816 87 A HN 0.467 nan 8.150 nan 0.000 0.444 88 L N -0.515 120.738 121.223 0.049 0.000 2.141 88 L HA -0.113 4.231 4.340 0.007 0.000 0.209 88 L C 2.403 179.273 176.870 -0.001 0.000 1.094 88 L CA 0.632 55.483 54.840 0.018 0.000 0.763 88 L CB -0.460 41.602 42.059 0.005 0.000 0.908 88 L HN 0.220 nan 8.230 nan 0.000 0.437 89 V N -0.402 119.513 119.914 0.001 0.000 2.358 89 V HA -0.267 3.857 4.120 0.007 0.000 0.246 89 V C 2.115 178.141 176.094 -0.113 0.000 1.047 89 V CA 1.750 63.970 62.300 -0.134 0.000 1.035 89 V CB -0.438 31.272 31.823 -0.188 0.000 0.658 89 V HN 0.418 nan 8.190 nan 0.000 0.452 90 D N -0.555 119.897 120.400 0.086 0.000 2.097 90 D HA -0.184 4.460 4.640 0.007 0.000 0.197 90 D C 2.089 178.438 176.300 0.082 0.000 0.984 90 D CA 1.471 55.563 54.000 0.154 0.000 0.826 90 D CB -0.208 40.724 40.800 0.219 0.000 0.973 90 D HN 0.358 nan 8.370 nan 0.000 0.460 91 M N 0.443 120.074 119.600 0.052 0.000 2.149 91 M HA -0.183 4.301 4.480 0.007 0.000 0.261 91 M C 1.931 178.250 176.300 0.033 0.000 1.064 91 M CA 1.209 56.527 55.300 0.030 0.000 1.102 91 M CB 0.134 32.738 32.600 0.007 0.000 1.369 91 M HN -0.137 nan 8.290 nan 0.000 0.408 92 V N 0.537 120.467 119.914 0.026 0.000 2.270 92 V HA -0.262 3.863 4.120 0.007 0.000 0.245 92 V C 1.974 178.135 176.094 0.111 0.000 1.043 92 V CA 2.213 64.567 62.300 0.089 0.000 1.014 92 V CB -1.094 30.744 31.823 0.024 0.000 0.645 92 V HN 0.555 nan 8.190 nan 0.000 0.447 93 N N 0.428 119.141 118.700 0.022 0.000 2.104 93 N HA -0.196 4.548 4.740 0.007 0.000 0.190 93 N C 1.452 177.025 175.510 0.106 0.000 1.024 93 N CA 1.704 54.790 53.050 0.060 0.000 0.853 93 N CB -0.219 38.347 38.487 0.132 0.000 1.008 93 N HN 0.438 nan 8.380 nan 0.000 0.424 94 D N -0.999 119.463 120.400 0.104 0.000 2.117 94 D HA -0.061 4.583 4.640 0.007 0.000 0.197 94 D C 1.857 178.220 176.300 0.105 0.000 0.987 94 D CA 1.345 55.401 54.000 0.093 0.000 0.829 94 D CB -0.828 40.016 40.800 0.073 0.000 0.961 94 D HN 0.441 nan 8.370 nan 0.000 0.460 95 G N 0.355 109.234 108.800 0.132 0.000 2.402 95 G HA2 -0.191 3.773 3.960 0.007 0.000 0.216 95 G HA3 -0.191 3.773 3.960 0.007 0.000 0.216 95 G C 1.834 176.923 174.900 0.316 0.000 1.162 95 G CA 0.728 45.939 45.100 0.185 0.000 0.777 95 G HN 0.234 nan 8.290 nan 0.000 0.539 96 V N 0.991 121.068 119.914 0.271 0.000 2.295 96 V HA -0.176 3.948 4.120 0.007 0.000 0.246 96 V C 2.689 178.845 176.094 0.103 0.000 1.049 96 V CA 2.336 64.692 62.300 0.095 0.000 1.024 96 V CB -0.358 31.443 31.823 -0.037 0.000 0.648 96 V HN 0.485 nan 8.190 nan 0.000 0.447 97 E N 0.751 121.014 120.200 0.104 0.000 2.085 97 E HA -0.246 4.109 4.350 0.007 0.000 0.194 97 E C 1.749 178.417 176.600 0.113 0.000 0.994 97 E CA 1.882 58.341 56.400 0.098 0.000 0.801 97 E CB -0.436 29.314 29.700 0.083 0.000 0.743 97 E HN 0.601 nan 8.360 nan 0.000 0.453 98 D N -0.366 120.103 120.400 0.115 0.000 2.104 98 D HA -0.153 4.491 4.640 0.007 0.000 0.194 98 D C 1.852 178.239 176.300 0.146 0.000 0.994 98 D CA 1.137 55.204 54.000 0.112 0.000 0.830 98 D CB -0.415 40.438 40.800 0.088 0.000 0.959 98 D HN 0.237 nan 8.370 nan 0.000 0.452 99 L N 0.776 122.099 121.223 0.167 0.000 2.141 99 L HA -0.037 4.307 4.340 0.007 0.000 0.209 99 L C 2.127 179.172 176.870 0.293 0.000 1.094 99 L CA 1.462 56.426 54.840 0.207 0.000 0.763 99 L CB -0.361 41.799 42.059 0.169 0.000 0.908 99 L HN -0.117 nan 8.230 nan 0.000 0.437 100 R N -1.602 119.037 120.500 0.232 0.000 2.092 100 R HA -0.172 4.173 4.340 0.007 0.000 0.231 100 R C 2.389 178.870 176.300 0.301 0.000 1.119 100 R CA 1.670 57.925 56.100 0.259 0.000 0.970 100 R CB -0.645 29.753 30.300 0.163 0.000 0.864 100 R HN 0.500 nan 8.270 nan 0.000 0.440 101 C N 0.815 120.250 119.300 0.224 0.000 2.429 101 C HA -0.043 4.421 4.460 0.007 0.000 0.277 101 C C 2.347 177.470 174.990 0.221 0.000 1.262 101 C CA 0.977 60.108 59.018 0.189 0.000 1.733 101 C CB -0.501 27.319 27.740 0.133 0.000 2.010 101 C HN 0.501 nan 8.230 nan 0.000 0.483 102 K N -0.853 119.712 120.400 0.274 0.000 2.057 102 K HA -0.169 4.155 4.320 0.007 0.000 0.206 102 K C 1.913 178.738 176.600 0.375 0.000 1.050 102 K CA 1.645 58.133 56.287 0.336 0.000 0.935 102 K CB -0.425 32.309 32.500 0.391 0.000 0.715 102 K HN 0.665 nan 8.250 nan 0.000 0.439 103 Y N 1.859 122.332 120.300 0.288 0.000 2.114 103 Y HA -0.206 4.347 4.550 0.004 0.000 0.284 103 Y C 1.850 177.764 175.900 0.024 0.000 1.143 103 Y CA 1.432 59.574 58.100 0.071 0.000 1.135 103 Y CB -0.214 38.321 38.460 0.126 0.000 0.980 103 Y HN -0.080 nan 8.280 nan 0.000 0.499 104 I N -0.715 119.958 120.570 0.171 0.000 2.286 104 I HA -0.313 3.861 4.170 0.007 0.000 0.248 104 I C 2.746 178.959 176.117 0.160 0.000 1.115 104 I CA 1.669 63.072 61.300 0.171 0.000 1.392 104 I CB -0.587 37.567 38.000 0.257 0.000 1.065 104 I HN 0.265 nan 8.210 nan 0.000 0.418 105 S N 0.818 116.582 115.700 0.108 0.000 2.383 105 S HA -0.145 4.329 4.470 0.007 0.000 0.227 105 S C 1.935 176.551 174.600 0.027 0.000 1.026 105 S CA 1.063 59.319 58.200 0.094 0.000 0.981 105 S CB -0.210 63.050 63.200 0.100 0.000 0.818 105 S HN 0.343 nan 8.310 nan 0.000 0.472 106 L N 1.882 123.051 121.223 -0.089 0.000 2.005 106 L HA 0.030 4.374 4.340 0.007 0.000 0.207 106 L C 2.027 178.790 176.870 -0.178 0.000 1.072 106 L CA 1.720 56.442 54.840 -0.196 0.000 0.744 106 L CB -0.722 41.031 42.059 -0.510 0.000 0.895 106 L HN 0.255 nan 8.230 nan 0.000 0.433 107 I N -0.526 119.850 120.570 -0.323 0.000 2.151 107 I HA -0.321 3.853 4.170 0.007 0.000 0.243 107 I C 2.456 178.308 176.117 -0.442 0.000 1.080 107 I CA 1.969 63.024 61.300 -0.410 0.000 1.339 107 I CB -1.310 36.243 38.000 -0.744 0.000 1.039 107 I HN 0.254 nan 8.210 nan 0.000 0.409 108 F N -0.050 119.827 119.950 -0.121 0.000 2.582 108 F HA 0.021 4.552 4.527 0.007 0.000 0.290 108 F C 2.497 178.270 175.800 -0.046 0.000 1.115 108 F CA 0.641 58.592 58.000 -0.081 0.000 1.445 108 F CB -0.586 38.369 39.000 -0.076 0.000 1.126 108 F HN -0.090 nan 8.300 nan 0.000 0.574 109 T N -0.519 114.109 114.554 0.124 0.000 2.983 109 T HA 0.019 4.373 4.350 0.007 0.000 0.250 109 T C 0.341 175.068 174.700 0.045 0.000 1.037 109 T CA 0.825 62.971 62.100 0.078 0.000 1.142 109 T CB -0.375 68.535 68.868 0.070 0.000 0.876 109 T HN 0.385 nan 8.240 nan 0.000 0.455 110 N N -0.396 118.321 118.700 0.029 0.000 2.884 110 N HA 0.161 4.905 4.740 0.007 0.000 0.211 110 N C 0.021 175.537 175.510 0.010 0.000 1.442 110 N CA -0.404 52.661 53.050 0.025 0.000 0.757 110 N CB -0.271 38.227 38.487 0.020 0.000 1.461 110 N HN 0.018 nan 8.380 nan 0.000 0.557 111 Y N 1.528 121.763 120.300 -0.109 0.000 2.109 111 Y HA -0.110 4.452 4.550 0.020 0.000 0.285 111 Y C 1.899 177.748 175.900 -0.085 0.000 1.131 111 Y CA 1.873 59.889 58.100 -0.139 0.000 1.121 111 Y CB 0.198 38.548 38.460 -0.183 0.000 0.987 111 Y HN 0.378 nan 8.280 nan 0.000 0.495 112 E N 0.362 120.663 120.200 0.168 0.000 2.049 112 E HA -0.242 4.112 4.350 0.007 0.000 0.198 112 E C 2.288 178.885 176.600 -0.005 0.000 1.007 112 E CA 1.901 58.355 56.400 0.090 0.000 0.809 112 E CB -0.706 29.045 29.700 0.084 0.000 0.749 112 E HN 0.557 nan 8.360 nan 0.000 0.450 113 A N -0.144 122.673 122.820 -0.005 0.000 1.935 113 A HA 0.123 4.447 4.320 0.007 0.000 0.214 113 A C 2.284 179.853 177.584 -0.026 0.000 1.178 113 A CA 1.297 53.328 52.037 -0.010 0.000 0.640 113 A CB -0.580 18.422 19.000 0.004 0.000 0.825 113 A HN 0.317 nan 8.150 nan 0.000 0.447 114 G N -0.719 108.055 108.800 -0.043 0.000 2.880 114 G HA2 -0.019 3.945 3.960 0.007 0.000 0.209 114 G HA3 -0.019 3.945 3.960 0.007 0.000 0.209 114 G C 1.375 176.238 174.900 -0.061 0.000 1.157 114 G CA 0.720 45.802 45.100 -0.030 0.000 0.779 114 G HN 0.527 nan 8.290 nan 0.000 0.539 115 K N 0.662 120.945 120.400 -0.194 0.000 2.032 115 K HA -0.134 4.190 4.320 0.007 0.000 0.209 115 K C 1.774 178.336 176.600 -0.064 0.000 1.048 115 K CA 1.641 57.769 56.287 -0.265 0.000 0.927 115 K CB -0.030 32.159 32.500 -0.518 0.000 0.712 115 K HN 0.080 nan 8.250 nan 0.000 0.441 116 D N 1.010 121.385 120.400 -0.041 0.000 2.097 116 D HA -0.155 4.489 4.640 0.007 0.000 0.195 116 D C 1.644 177.967 176.300 0.038 0.000 0.989 116 D CA 1.177 55.180 54.000 0.004 0.000 0.827 116 D CB -0.384 40.415 40.800 -0.001 0.000 0.966 116 D HN 0.247 nan 8.370 nan 0.000 0.456 117 D N -0.501 119.924 120.400 0.042 0.000 2.117 117 D HA -0.161 4.483 4.640 0.007 0.000 0.197 117 D C 1.947 178.290 176.300 0.072 0.000 0.987 117 D CA 0.575 54.604 54.000 0.048 0.000 0.829 117 D CB -0.420 40.406 40.800 0.044 0.000 0.961 117 D HN 0.278 nan 8.370 nan 0.000 0.460 118 Y N 1.553 121.848 120.300 -0.009 0.000 2.070 118 Y HA -0.272 4.280 4.550 0.003 0.000 0.280 118 Y C 2.349 178.274 175.900 0.043 0.000 1.148 118 Y CA 1.396 59.508 58.100 0.019 0.000 1.125 118 Y CB -0.391 38.069 38.460 0.000 0.000 0.975 118 Y HN -0.209 nan 8.280 nan 0.000 0.492 119 V N 0.631 120.677 119.914 0.219 0.000 2.332 119 V HA -0.359 3.766 4.120 0.007 0.000 0.248 119 V C 2.191 178.319 176.094 0.057 0.000 1.055 119 V CA 2.393 64.784 62.300 0.152 0.000 1.038 119 V CB -0.650 31.252 31.823 0.133 0.000 0.651 119 V HN 0.368 nan 8.190 nan 0.000 0.450 120 K N 0.349 120.770 120.400 0.035 0.000 2.097 120 K HA -0.115 4.210 4.320 0.007 0.000 0.206 120 K C 2.156 178.750 176.600 -0.009 0.000 1.049 120 K CA 1.545 57.841 56.287 0.016 0.000 0.933 120 K CB -0.386 32.122 32.500 0.013 0.000 0.717 120 K HN 0.494 nan 8.250 nan 0.000 0.442 121 A N 1.088 123.876 122.820 -0.053 0.000 2.119 121 A HA -0.006 4.318 4.320 0.007 0.000 0.216 121 A C 1.934 179.446 177.584 -0.120 0.000 1.152 121 A CA 0.471 52.452 52.037 -0.093 0.000 0.708 121 A CB -0.382 18.537 19.000 -0.135 0.000 0.805 121 A HN 0.182 nan 8.150 nan 0.000 0.460 122 L N -0.163 120.986 121.223 -0.123 0.000 1.990 122 L HA -0.173 4.171 4.340 0.007 0.000 0.213 122 L C -0.433 176.428 176.870 -0.015 0.000 1.072 122 L CA 2.196 56.977 54.840 -0.099 0.000 0.755 122 L CB -1.269 40.795 42.059 0.008 0.000 0.889 122 L HN 0.239 nan 8.230 nan 0.000 0.432 123 P HA -0.177 nan 4.420 nan 0.000 0.216 123 P C 1.427 178.828 177.300 0.168 0.000 1.154 123 P CA 1.870 65.122 63.100 0.253 0.000 0.865 123 P CB -0.250 31.575 31.700 0.207 0.000 0.789 124 G N -0.596 108.237 108.800 0.055 0.000 2.432 124 G HA2 -0.241 3.724 3.960 0.007 0.000 0.219 124 G HA3 -0.241 3.724 3.960 0.007 0.000 0.219 124 G C 1.527 176.395 174.900 -0.053 0.000 1.135 124 G CA 0.549 45.653 45.100 0.007 0.000 0.767 124 G HN 0.239 nan 8.290 nan 0.000 0.550 125 Q N -0.068 119.683 119.800 -0.081 0.000 2.123 125 Q HA 0.146 4.491 4.340 0.007 0.000 0.199 125 Q C 2.696 178.639 176.000 -0.095 0.000 0.966 125 Q CA 0.549 56.294 55.803 -0.098 0.000 0.845 125 Q CB -0.225 28.441 28.738 -0.119 0.000 0.907 125 Q HN 0.489 nan 8.270 nan 0.000 0.439 126 L N 0.276 121.394 121.223 -0.174 0.000 2.209 126 L HA -0.060 4.284 4.340 0.007 0.000 0.207 126 L C 2.492 179.101 176.870 -0.435 0.000 1.094 126 L CA 0.554 55.217 54.840 -0.295 0.000 0.790 126 L CB -0.317 41.365 42.059 -0.629 0.000 0.932 126 L HN 0.148 nan 8.230 nan 0.000 0.447 127 K N 0.661 120.828 120.400 -0.388 0.000 2.077 127 K HA -0.230 4.094 4.320 0.007 0.000 0.213 127 K C -0.519 175.973 176.600 -0.180 0.000 1.051 127 K CA 2.083 58.280 56.287 -0.149 0.000 0.929 127 K CB -0.833 31.721 32.500 0.090 0.000 0.715 127 K HN 0.151 nan 8.250 nan 0.000 0.451 128 P HA -0.162 nan 4.420 nan 0.000 0.216 128 P C 0.702 177.728 177.300 -0.457 0.000 1.150 128 P CA 1.377 64.229 63.100 -0.415 0.000 0.843 128 P CB -0.027 31.304 31.700 -0.615 0.000 0.787 129 F N -0.653 119.173 119.950 -0.207 0.000 2.259 129 F HA -0.063 4.466 4.527 0.004 0.000 0.298 129 F C 2.408 178.071 175.800 -0.228 0.000 1.088 129 F CA 0.955 58.816 58.000 -0.231 0.000 1.358 129 F CB -1.051 37.785 39.000 -0.273 0.000 1.040 129 F HN -0.065 nan 8.300 nan 0.000 0.505 130 E N 0.475 120.637 120.200 -0.064 0.000 2.047 130 E HA -0.140 4.214 4.350 0.007 0.000 0.191 130 E C 2.060 178.651 176.600 -0.016 0.000 0.987 130 E CA 2.089 58.480 56.400 -0.014 0.000 0.799 130 E CB -0.537 29.239 29.700 0.127 0.000 0.752 130 E HN 0.233 nan 8.360 nan 0.000 0.449 131 T N 1.153 115.683 114.554 -0.040 0.000 2.708 131 T HA -0.137 4.217 4.350 0.007 0.000 0.266 131 T C 1.910 176.573 174.700 -0.062 0.000 1.037 131 T CA 1.401 63.473 62.100 -0.046 0.000 1.146 131 T CB -0.387 68.440 68.868 -0.069 0.000 0.865 131 T HN 0.106 nan 8.240 nan 0.000 0.435 132 L N 0.144 121.313 121.223 -0.090 0.000 1.990 132 L HA -0.124 4.221 4.340 0.007 0.000 0.213 132 L C 2.514 179.346 176.870 -0.065 0.000 1.072 132 L CA 0.957 55.750 54.840 -0.078 0.000 0.755 132 L CB -0.552 41.459 42.059 -0.080 0.000 0.889 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 L N -0.061 121.113 121.223 -0.081 0.000 2.042 133 L HA -0.219 4.126 4.340 0.007 0.000 0.210 133 L C 2.883 179.723 176.870 -0.050 0.000 1.076 133 L CA 2.221 57.006 54.840 -0.092 0.000 0.749 133 L CB -0.794 41.180 42.059 -0.143 0.000 0.893 133 L HN 0.423 nan 8.230 nan 0.000 0.432 134 S N -1.830 113.849 115.700 -0.035 0.000 2.447 134 S HA -0.210 4.264 4.470 0.007 0.000 0.233 134 S C 1.682 176.269 174.600 -0.020 0.000 1.006 134 S CA 0.936 59.124 58.200 -0.020 0.000 0.957 134 S CB -0.460 62.735 63.200 -0.009 0.000 0.773 134 S HN 0.646 nan 8.310 nan 0.000 0.507 135 Q N 0.782 120.566 119.800 -0.026 0.000 2.360 135 Q HA 0.265 4.609 4.340 0.007 0.000 0.202 135 Q C -0.092 175.898 176.000 -0.017 0.000 0.915 135 Q CA 0.016 55.806 55.803 -0.022 0.000 0.943 135 Q CB 0.005 28.727 28.738 -0.026 0.000 1.064 135 Q HN 0.521 nan 8.270 nan 0.000 0.511 136 N N 0.883 119.572 118.700 -0.018 0.000 2.626 136 N HA 0.068 4.812 4.740 0.007 0.000 0.242 136 N C -1.143 174.363 175.510 -0.008 0.000 1.005 136 N CA -0.135 52.910 53.050 -0.008 0.000 0.905 136 N CB 0.375 38.859 38.487 -0.004 0.000 1.128 136 N HN -0.022 nan 8.380 nan 0.000 0.512 137 Q N 2.230 122.028 119.800 -0.005 0.000 2.434 137 Q HA -0.211 4.133 4.340 0.007 0.000 0.299 137 Q C 0.744 176.735 176.000 -0.015 0.000 1.286 137 Q CA 0.874 56.672 55.803 -0.007 0.000 0.872 137 Q CB -1.724 27.011 28.738 -0.004 0.000 1.193 137 Q HN 0.990 nan 8.270 nan 0.000 0.466 138 G N -1.473 107.318 108.800 -0.014 0.000 2.203 138 G HA2 -0.194 3.770 3.960 0.007 0.000 0.263 138 G HA3 -0.194 3.770 3.960 0.007 0.000 0.263 138 G C 0.740 175.629 174.900 -0.018 0.000 1.012 138 G CA 0.720 45.811 45.100 -0.015 0.000 0.749 138 G HN 1.655 nan 8.290 nan 0.000 0.512 139 G N -1.030 107.755 108.800 -0.025 0.000 2.198 139 G HA2 -0.304 3.660 3.960 0.007 0.000 0.260 139 G HA3 -0.304 3.660 3.960 0.007 0.000 0.260 139 G C 1.033 175.915 174.900 -0.030 0.000 1.025 139 G CA 1.279 46.360 45.100 -0.031 0.000 0.769 139 G HN 0.786 nan 8.290 nan 0.000 0.507 140 K N -0.402 119.970 120.400 -0.047 0.000 2.379 140 K HA 0.080 4.404 4.320 0.007 0.000 0.194 140 K C 2.168 178.676 176.600 -0.153 0.000 1.031 140 K CA 1.493 57.737 56.287 -0.072 0.000 1.037 140 K CB 0.209 32.676 32.500 -0.056 0.000 0.824 140 K HN 0.697 nan 8.250 nan 0.000 0.516 141 T N -1.802 112.643 114.554 -0.181 0.000 2.818 141 T HA 0.316 4.670 4.350 0.007 0.000 0.177 141 T C 0.599 174.913 174.700 -0.643 0.000 0.760 141 T CA -0.260 61.590 62.100 -0.416 0.000 1.490 141 T CB -0.145 68.622 68.868 -0.169 0.000 2.555 141 T HN -0.118 nan 8.240 nan 0.000 0.410 142 F N -0.835 119.149 119.950 0.056 0.000 2.712 142 F HA 0.654 5.185 4.527 0.007 0.000 0.367 142 F C 1.202 177.027 175.800 0.041 0.000 1.132 142 F CA -1.390 56.670 58.000 0.099 0.000 1.066 142 F CB 0.690 39.699 39.000 0.016 0.000 1.416 142 F HN 0.143 nan 8.300 nan 0.000 0.515 143 I N 0.374 121.080 120.570 0.227 0.000 2.394 143 I HA 0.046 4.220 4.170 0.007 0.000 0.251 143 I C -0.076 176.045 176.117 0.007 0.000 1.136 143 I CA 1.209 62.506 61.300 -0.005 0.000 1.425 143 I CB 0.032 37.985 38.000 -0.079 0.000 1.079 143 I HN 0.095 nan 8.210 nan 0.000 0.425 144 V N 0.679 120.617 119.914 0.041 0.000 2.668 144 V HA 0.702 4.827 4.120 0.007 0.000 0.304 144 V C 0.259 176.382 176.094 0.048 0.000 1.071 144 V CA -0.337 61.973 62.300 0.016 0.000 0.894 144 V CB 0.670 32.477 31.823 -0.027 0.000 1.008 144 V HN 0.561 nan 8.190 nan 0.000 0.425 145 G N 4.934 113.765 108.800 0.053 0.000 2.645 145 G HA2 -0.181 3.783 3.960 0.007 0.000 0.239 145 G HA3 -0.181 3.783 3.960 0.007 0.000 0.239 145 G C 0.080 175.062 174.900 0.135 0.000 1.331 145 G CA 0.528 45.668 45.100 0.066 0.000 0.890 145 G HN 1.149 nan 8.290 nan 0.000 0.572 146 D N -0.350 120.134 120.400 0.140 0.000 2.433 146 D HA 0.180 4.824 4.640 0.007 0.000 0.211 146 D C 1.039 177.529 176.300 0.318 0.000 1.114 146 D CA 1.005 55.152 54.000 0.244 0.000 0.837 146 D CB -0.030 40.855 40.800 0.142 0.000 0.984 146 D HN 1.020 nan 8.370 nan 0.000 0.505 147 Q N -0.125 119.703 119.800 0.047 0.000 2.301 147 Q HA 0.458 4.803 4.340 0.007 0.000 0.267 147 Q C -0.320 175.221 176.000 -0.766 0.000 1.035 147 Q CA -1.105 54.540 55.803 -0.264 0.000 0.856 147 Q CB 2.205 30.860 28.738 -0.139 0.000 1.337 147 Q HN 0.134 nan 8.270 nan 0.000 0.450 148 I N 1.845 121.652 120.570 -1.271 0.000 2.882 148 I HA 0.193 4.367 4.170 0.007 0.000 0.286 148 I C -0.427 175.395 176.117 -0.491 0.000 1.139 148 I CA 0.265 60.843 61.300 -1.203 0.000 1.379 148 I CB 0.916 38.290 38.000 -1.043 0.000 1.410 148 I HN 0.994 nan 8.210 nan 0.000 0.594 149 S N 4.310 119.785 115.700 -0.374 0.000 2.651 149 S HA 0.303 4.777 4.470 0.007 0.000 0.279 149 S C 0.450 174.945 174.600 -0.174 0.000 1.148 149 S CA -0.647 57.410 58.200 -0.238 0.000 0.837 149 S CB 1.054 64.057 63.200 -0.328 0.000 1.138 149 S HN 0.674 nan 8.310 nan 0.000 0.478 150 F N 0.483 120.377 119.950 -0.093 0.000 2.250 150 F HA 0.144 4.675 4.527 0.007 0.000 0.301 150 F C 2.159 177.937 175.800 -0.037 0.000 1.077 150 F CA 1.001 58.986 58.000 -0.025 0.000 1.348 150 F CB -1.066 37.816 39.000 -0.196 0.000 1.040 150 F HN 0.672 nan 8.300 nan 0.000 0.509 151 A N 0.622 122.975 122.820 -0.778 0.000 2.015 151 A HA -0.149 4.175 4.320 0.007 0.000 0.219 151 A C 2.028 179.492 177.584 -0.199 0.000 1.163 151 A CA 1.697 53.441 52.037 -0.488 0.000 0.646 151 A CB -0.914 17.735 19.000 -0.585 0.000 0.806 151 A HN 0.501 nan 8.150 nan 0.000 0.448 152 D N -0.970 119.309 120.400 -0.201 0.000 2.084 152 D HA -0.162 4.483 4.640 0.007 0.000 0.194 152 D C 1.708 177.917 176.300 -0.152 0.000 0.990 152 D CA 1.567 55.492 54.000 -0.124 0.000 0.826 152 D CB -0.351 40.287 40.800 -0.269 0.000 0.971 152 D HN 0.586 nan 8.370 nan 0.000 0.453 153 Y N 1.278 121.543 120.300 -0.058 0.000 2.165 153 Y HA -0.183 4.371 4.550 0.007 0.000 0.286 153 Y C 2.317 178.186 175.900 -0.051 0.000 1.155 153 Y CA 1.025 59.084 58.100 -0.068 0.000 1.164 153 Y CB -0.687 37.715 38.460 -0.097 0.000 0.978 153 Y HN -0.031 nan 8.280 nan 0.000 0.513 154 N N 0.474 119.238 118.700 0.106 0.000 2.106 154 N HA -0.153 4.592 4.740 0.007 0.000 0.188 154 N C 1.816 177.313 175.510 -0.022 0.000 1.029 154 N CA 1.049 54.124 53.050 0.043 0.000 0.848 154 N CB -0.496 38.021 38.487 0.051 0.000 1.007 154 N HN 0.318 nan 8.380 nan 0.000 0.423 155 L N 0.378 121.561 121.223 -0.067 0.000 2.017 155 L HA -0.018 4.326 4.340 0.007 0.000 0.208 155 L C 2.129 178.964 176.870 -0.059 0.000 1.073 155 L CA 1.307 56.051 54.840 -0.160 0.000 0.745 155 L CB -1.084 40.855 42.059 -0.200 0.000 0.894 155 L HN 0.240 nan 8.230 nan 0.000 0.432 156 L N -0.009 121.231 121.223 0.027 0.000 2.043 156 L HA -0.269 4.075 4.340 0.007 0.000 0.212 156 L C 2.154 179.035 176.870 0.019 0.000 1.075 156 L CA 2.408 57.259 54.840 0.018 0.000 0.752 156 L CB -1.033 40.990 42.059 -0.061 0.000 0.891 156 L HN 0.577 nan 8.230 nan 0.000 0.432 157 D N -1.259 119.160 120.400 0.031 0.000 2.097 157 D HA -0.242 4.402 4.640 0.007 0.000 0.195 157 D C 2.175 178.482 176.300 0.013 0.000 0.989 157 D CA 1.409 55.440 54.000 0.051 0.000 0.827 157 D CB -0.168 40.672 40.800 0.068 0.000 0.966 157 D HN 0.290 nan 8.370 nan 0.000 0.456 158 L N 0.253 121.463 121.223 -0.022 0.000 2.013 158 L HA -0.148 4.197 4.340 0.007 0.000 0.212 158 L C 2.178 179.097 176.870 0.081 0.000 1.073 158 L CA 1.613 56.446 54.840 -0.012 0.000 0.753 158 L CB -0.545 41.454 42.059 -0.099 0.000 0.890 158 L HN 0.227 nan 8.230 nan 0.000 0.432 159 L N -1.550 119.672 121.223 -0.002 0.000 2.017 159 L HA -0.250 4.094 4.340 0.007 0.000 0.208 159 L C 2.533 179.451 176.870 0.081 0.000 1.073 159 L CA 1.361 56.217 54.840 0.026 0.000 0.745 159 L CB -0.707 41.357 42.059 0.008 0.000 0.894 159 L HN 0.294 nan 8.230 nan 0.000 0.432 160 L N 0.291 121.552 121.223 0.063 0.000 2.012 160 L HA -0.245 4.099 4.340 0.007 0.000 0.210 160 L C 2.631 179.539 176.870 0.063 0.000 1.073 160 L CA 1.717 56.603 54.840 0.076 0.000 0.748 160 L CB -0.624 41.495 42.059 0.099 0.000 0.891 160 L HN 0.370 nan 8.230 nan 0.000 0.431 161 I N -3.156 117.415 120.570 0.002 0.000 2.493 161 I HA -0.261 3.913 4.170 0.007 0.000 0.254 161 I C 2.136 178.176 176.117 -0.128 0.000 1.160 161 I CA 1.557 62.795 61.300 -0.104 0.000 1.445 161 I CB -0.660 37.148 38.000 -0.320 0.000 1.086 161 I HN 0.217 nan 8.210 nan 0.000 0.433 162 H N 1.032 120.076 119.070 -0.044 0.000 2.502 162 H HA 0.036 4.595 4.556 0.004 0.000 0.283 162 H C 2.103 177.483 175.328 0.085 0.000 1.015 162 H CA 1.044 57.122 56.048 0.050 0.000 1.298 162 H CB 0.099 29.889 29.762 0.048 0.000 1.411 162 H HN 0.334 nan 8.280 nan 0.000 0.556 163 E N 0.222 120.517 120.200 0.159 0.000 2.150 163 E HA -0.103 4.251 4.350 0.007 0.000 0.193 163 E C 2.241 178.906 176.600 0.107 0.000 0.985 163 E CA 0.644 57.120 56.400 0.127 0.000 0.814 163 E CB 0.016 29.776 29.700 0.101 0.000 0.752 163 E HN 0.299 nan 8.360 nan 0.000 0.466 164 V N 1.186 121.155 119.914 0.092 0.000 2.379 164 V HA -0.200 3.925 4.120 0.007 0.000 0.245 164 V C 2.427 178.582 176.094 0.100 0.000 1.044 164 V CA 1.111 63.460 62.300 0.082 0.000 1.036 164 V CB -0.410 31.453 31.823 0.066 0.000 0.664 164 V HN 0.161 nan 8.190 nan 0.000 0.453 165 L N 0.715 122.010 121.223 0.121 0.000 2.027 165 L HA 0.158 4.503 4.340 0.007 0.000 0.206 165 L C 1.313 178.269 176.870 0.142 0.000 1.074 165 L CA 2.211 57.138 54.840 0.146 0.000 0.745 165 L CB -0.356 41.803 42.059 0.166 0.000 0.898 165 L HN 0.225 nan 8.230 nan 0.000 0.433 166 A N -0.379 122.540 122.820 0.166 0.000 2.893 166 A HA 0.594 4.918 4.320 0.007 0.000 0.333 166 A C -2.538 175.126 177.584 0.134 0.000 1.152 166 A CA -1.237 50.891 52.037 0.152 0.000 0.782 166 A CB -0.298 18.818 19.000 0.193 0.000 1.108 166 A HN 0.116 nan 8.150 nan 0.000 0.469 167 P HA 0.232 nan 4.420 nan 0.000 0.261 167 P C 1.208 178.560 177.300 0.087 0.000 1.173 167 P CA 2.297 65.451 63.100 0.090 0.000 0.760 167 P CB 0.703 32.446 31.700 0.071 0.000 0.783 168 G N 2.451 111.305 108.800 0.089 0.000 2.175 168 G HA2 -0.353 3.611 3.960 0.007 0.000 0.244 168 G HA3 -0.353 3.611 3.960 0.007 0.000 0.244 168 G C 1.117 176.080 174.900 0.106 0.000 0.982 168 G CA 0.120 45.270 45.100 0.083 0.000 0.641 168 G HN 0.682 nan 8.290 nan 0.000 0.527 169 C N -0.867 118.515 119.300 0.137 0.000 2.422 169 C HA 0.402 4.866 4.460 0.007 0.000 0.286 169 C C 2.285 177.433 174.990 0.263 0.000 1.412 169 C CA 1.117 60.244 59.018 0.182 0.000 1.786 169 C CB -0.980 26.872 27.740 0.186 0.000 1.835 169 C HN 0.287 nan 8.230 nan 0.000 0.533 170 L N 0.995 122.349 121.223 0.217 0.000 2.585 170 L HA 0.183 4.528 4.340 0.007 0.000 0.226 170 L C 1.834 178.828 176.870 0.207 0.000 1.113 170 L CA 1.199 56.203 54.840 0.273 0.000 0.876 170 L CB -0.661 41.503 42.059 0.174 0.000 1.072 170 L HN 0.188 nan 8.230 nan 0.000 0.468 171 D N 0.237 120.706 120.400 0.116 0.000 2.178 171 D HA -0.115 4.529 4.640 0.007 0.000 0.201 171 D C 2.061 178.342 176.300 -0.033 0.000 0.980 171 D CA 1.327 55.353 54.000 0.042 0.000 0.842 171 D CB 0.149 40.963 40.800 0.024 0.000 0.948 171 D HN 0.303 nan 8.370 nan 0.000 0.472 172 A N -0.521 122.223 122.820 -0.127 0.000 2.238 172 A HA 0.070 4.394 4.320 0.007 0.000 0.208 172 A C 0.129 177.303 177.584 -0.684 0.000 1.177 172 A CA 0.064 51.845 52.037 -0.426 0.000 0.804 172 A CB -0.262 18.377 19.000 -0.603 0.000 0.823 172 A HN 0.066 nan 8.150 nan 0.000 0.482 173 F N -0.125 119.830 119.950 0.009 0.000 2.564 173 F HA 0.323 4.850 4.527 0.001 0.000 0.368 173 F C -1.704 174.102 175.800 0.010 0.000 1.127 173 F CA -2.298 55.706 58.000 0.006 0.000 1.170 173 F CB 1.448 40.454 39.000 0.010 0.000 1.397 173 F HN -0.011 nan 8.300 nan 0.000 0.493 174 P HA -0.211 nan 4.420 nan 0.000 0.216 174 P C 1.729 179.080 177.300 0.085 0.000 1.153 174 P CA 1.260 64.404 63.100 0.072 0.000 0.858 174 P CB 0.670 32.388 31.700 0.031 0.000 0.789 175 L N -0.994 120.285 121.223 0.094 0.000 2.027 175 L HA -0.070 4.275 4.340 0.007 0.000 0.206 175 L C 2.831 179.752 176.870 0.085 0.000 1.074 175 L CA 1.486 56.366 54.840 0.067 0.000 0.745 175 L CB -1.809 40.271 42.059 0.035 0.000 0.898 175 L HN -0.107 nan 8.230 nan 0.000 0.433 176 L N -1.573 119.709 121.223 0.098 0.000 2.046 176 L HA -0.214 4.131 4.340 0.007 0.000 0.208 176 L C 2.504 179.473 176.870 0.166 0.000 1.077 176 L CA 1.112 56.006 54.840 0.091 0.000 0.747 176 L CB -0.585 41.492 42.059 0.031 0.000 0.896 176 L HN 0.217 nan 8.230 nan 0.000 0.432 177 S N 0.066 115.852 115.700 0.143 0.000 2.356 177 S HA -0.194 4.280 4.470 0.007 0.000 0.223 177 S C 2.203 176.857 174.600 0.091 0.000 1.032 177 S CA 1.296 59.564 58.200 0.113 0.000 1.005 177 S CB -0.369 62.889 63.200 0.097 0.000 0.867 177 S HN 0.505 nan 8.310 nan 0.000 0.449 178 A N 0.486 123.358 122.820 0.086 0.000 1.933 178 A HA -0.130 4.195 4.320 0.007 0.000 0.218 178 A C 1.954 179.577 177.584 0.066 0.000 1.175 178 A CA 1.631 53.702 52.037 0.056 0.000 0.628 178 A CB -0.926 18.100 19.000 0.044 0.000 0.814 178 A HN 0.594 nan 8.150 nan 0.000 0.444 179 Y N 0.732 121.008 120.300 -0.041 0.000 2.114 179 Y HA -0.198 4.356 4.550 0.007 0.000 0.284 179 Y C 2.338 178.204 175.900 -0.057 0.000 1.143 179 Y CA 2.066 60.127 58.100 -0.066 0.000 1.135 179 Y CB -0.460 37.965 38.460 -0.060 0.000 0.980 179 Y HN 0.065 nan 8.280 nan 0.000 0.499 180 V N 0.308 120.231 119.914 0.014 0.000 2.255 180 V HA -0.300 3.824 4.120 0.007 0.000 0.247 180 V C 2.651 178.685 176.094 -0.100 0.000 1.051 180 V CA 2.057 64.309 62.300 -0.080 0.000 1.018 180 V CB -1.687 30.155 31.823 0.030 0.000 0.641 180 V HN 0.634 nan 8.190 nan 0.000 0.445 181 G N -0.634 108.140 108.800 -0.043 0.000 2.446 181 G HA2 -0.307 3.657 3.960 0.007 0.000 0.217 181 G HA3 -0.307 3.657 3.960 0.007 0.000 0.217 181 G C 1.731 176.588 174.900 -0.072 0.000 1.168 181 G CA 1.023 46.099 45.100 -0.040 0.000 0.771 181 G HN 0.412 nan 8.290 nan 0.000 0.551 182 R N -0.529 119.912 120.500 -0.100 0.000 2.080 182 R HA -0.027 4.317 4.340 0.007 0.000 0.236 182 R C 2.554 178.763 176.300 -0.151 0.000 1.137 182 R CA 1.326 57.352 56.100 -0.124 0.000 0.943 182 R CB -0.359 29.850 30.300 -0.151 0.000 0.846 182 R HN 0.337 nan 8.270 nan 0.000 0.431 183 L N 0.242 121.321 121.223 -0.240 0.000 2.093 183 L HA -0.057 4.287 4.340 0.007 0.000 0.208 183 L C 2.375 179.171 176.870 -0.124 0.000 1.085 183 L CA 1.409 56.116 54.840 -0.221 0.000 0.755 183 L CB -0.334 41.486 42.059 -0.398 0.000 0.904 183 L HN 0.082 nan 8.230 nan 0.000 0.435 184 S N -0.635 114.998 115.700 -0.111 0.000 2.442 184 S HA -0.089 4.385 4.470 0.007 0.000 0.236 184 S C 2.006 176.588 174.600 -0.030 0.000 1.007 184 S CA 0.942 59.108 58.200 -0.057 0.000 0.965 184 S CB -0.259 62.914 63.200 -0.046 0.000 0.773 184 S HN 0.480 nan 8.310 nan 0.000 0.504 185 A N 1.134 123.932 122.820 -0.037 0.000 2.169 185 A HA 0.147 4.471 4.320 0.007 0.000 0.212 185 A C 0.906 178.488 177.584 -0.004 0.000 1.153 185 A CA -0.046 51.980 52.037 -0.018 0.000 0.756 185 A CB -0.092 18.894 19.000 -0.024 0.000 0.813 185 A HN 0.346 nan 8.150 nan 0.000 0.471 186 R N 0.571 121.069 120.500 -0.002 0.000 2.458 186 R HA 0.123 4.468 4.340 0.007 0.000 0.303 186 R C -1.775 174.547 176.300 0.035 0.000 1.013 186 R CA -1.184 54.929 56.100 0.022 0.000 1.026 186 R CB 0.022 30.344 30.300 0.036 0.000 0.948 186 R HN 0.157 nan 8.270 nan 0.000 0.417 187 P HA -0.327 nan 4.420 nan 0.000 0.216 187 P C 0.534 177.869 177.300 0.059 0.000 1.151 187 P CA 1.681 64.807 63.100 0.042 0.000 0.953 187 P CB 0.174 31.898 31.700 0.039 0.000 0.789 188 K N -1.041 119.399 120.400 0.066 0.000 2.103 188 K HA -0.131 4.193 4.320 0.007 0.000 0.207 188 K C 2.221 178.890 176.600 0.114 0.000 1.048 188 K CA 1.115 57.454 56.287 0.086 0.000 0.930 188 K CB -0.769 31.775 32.500 0.072 0.000 0.716 188 K HN 0.152 nan 8.250 nan 0.000 0.444 189 L N 1.168 122.448 121.223 0.095 0.000 2.056 189 L HA -0.191 4.153 4.340 0.007 0.000 0.207 189 L C 2.611 179.548 176.870 0.111 0.000 1.078 189 L CA 1.304 56.209 54.840 0.109 0.000 0.749 189 L CB -0.210 41.897 42.059 0.081 0.000 0.901 189 L HN 0.175 nan 8.230 nan 0.000 0.433 190 K N -0.043 120.397 120.400 0.067 0.000 2.032 190 K HA -0.223 4.101 4.320 0.007 0.000 0.209 190 K C 1.997 178.629 176.600 0.053 0.000 1.048 190 K CA 1.564 57.876 56.287 0.042 0.000 0.927 190 K CB -0.139 32.379 32.500 0.029 0.000 0.712 190 K HN 0.335 nan 8.250 nan 0.000 0.441 191 A N 0.613 123.480 122.820 0.078 0.000 1.908 191 A HA -0.176 4.148 4.320 0.007 0.000 0.218 191 A C 2.018 179.666 177.584 0.105 0.000 1.181 191 A CA 1.481 53.566 52.037 0.080 0.000 0.627 191 A CB -0.812 18.242 19.000 0.089 0.000 0.818 191 A HN 0.552 nan 8.150 nan 0.000 0.445 192 F N 0.464 120.421 119.950 0.011 0.000 2.113 192 F HA -0.081 4.450 4.527 0.006 0.000 0.297 192 F C 1.851 177.627 175.800 -0.040 0.000 1.103 192 F CA 1.648 59.660 58.000 0.021 0.000 1.248 192 F CB -0.264 38.758 39.000 0.037 0.000 0.999 192 F HN 0.122 nan 8.300 nan 0.000 0.475 193 L N -0.085 121.063 121.223 -0.125 0.000 2.191 193 L HA -0.157 4.187 4.340 0.007 0.000 0.212 193 L C 2.454 179.253 176.870 -0.120 0.000 1.103 193 L CA 1.045 55.654 54.840 -0.386 0.000 0.769 193 L CB -0.890 41.010 42.059 -0.266 0.000 0.908 193 L HN 0.289 nan 8.230 nan 0.000 0.438 194 A N -0.821 121.966 122.820 -0.055 0.000 2.195 194 A HA 0.070 4.394 4.320 0.007 0.000 0.210 194 A C 1.308 178.884 177.584 -0.013 0.000 1.165 194 A CA 0.333 52.369 52.037 -0.002 0.000 0.806 194 A CB -0.174 18.831 19.000 0.008 0.000 0.847 194 A HN 0.394 nan 8.150 nan 0.000 0.482 195 S N -0.342 115.320 115.700 -0.064 0.000 2.592 195 S HA 0.339 4.813 4.470 0.007 0.000 0.271 195 S C -1.780 172.786 174.600 -0.057 0.000 1.326 195 S CA -0.846 57.315 58.200 -0.064 0.000 1.024 195 S CB 0.886 64.032 63.200 -0.090 0.000 0.921 195 S HN 0.031 nan 8.310 nan 0.000 0.527 196 P HA -0.109 nan 4.420 nan 0.000 0.218 196 P C 1.325 178.602 177.300 -0.038 0.000 1.148 196 P CA 1.188 64.270 63.100 -0.030 0.000 0.822 196 P CB 0.030 31.717 31.700 -0.021 0.000 0.784 197 E N -1.918 118.252 120.200 -0.051 0.000 2.160 197 E HA -0.240 4.115 4.350 0.007 0.000 0.195 197 E C 1.604 178.185 176.600 -0.032 0.000 0.991 197 E CA 1.010 57.393 56.400 -0.029 0.000 0.810 197 E CB -0.262 29.427 29.700 -0.019 0.000 0.742 197 E HN 0.270 nan 8.360 nan 0.000 0.466 198 Y N -0.566 119.564 120.300 -0.282 0.000 2.351 198 Y HA 0.029 4.582 4.550 0.006 0.000 0.291 198 Y C 1.985 177.816 175.900 -0.115 0.000 1.153 198 Y CA 0.747 58.690 58.100 -0.261 0.000 1.193 198 Y CB -0.150 37.981 38.460 -0.549 0.000 1.187 198 Y HN -0.141 nan 8.280 nan 0.000 0.524 199 V N 1.639 121.523 119.914 -0.050 0.000 2.380 199 V HA -0.322 3.802 4.120 0.007 0.000 0.251 199 V C 1.237 177.263 176.094 -0.113 0.000 1.063 199 V CA 2.227 64.480 62.300 -0.078 0.000 1.055 199 V CB -0.696 31.135 31.823 0.013 0.000 0.657 199 V HN 0.476 nan 8.190 nan 0.000 0.455 200 N N -0.058 118.592 118.700 -0.083 0.000 2.370 200 N HA 0.144 4.888 4.740 0.007 0.000 0.198 200 N C -0.073 175.395 175.510 -0.069 0.000 1.156 200 N CA 0.121 53.132 53.050 -0.064 0.000 0.839 200 N CB 0.345 38.810 38.487 -0.037 0.000 0.989 200 N HN 0.292 nan 8.380 nan 0.000 0.468 201 L N 2.372 123.530 121.223 -0.109 0.000 2.309 201 L HA 0.445 4.789 4.340 0.007 0.000 0.282 201 L C -2.061 174.744 176.870 -0.108 0.000 1.036 201 L CA -2.250 52.540 54.840 -0.083 0.000 0.806 201 L CB 1.369 43.389 42.059 -0.065 0.000 1.220 201 L HN -0.055 nan 8.230 nan 0.000 0.429 202 P HA 0.216 nan 4.420 nan 0.000 0.279 202 P C 1.068 178.342 177.300 -0.044 0.000 1.239 202 P CA -0.272 62.789 63.100 -0.065 0.000 0.789 202 P CB 1.242 32.909 31.700 -0.055 0.000 0.933 203 I N 0.844 121.389 120.570 -0.041 0.000 2.076 203 I HA -0.199 3.976 4.170 0.007 0.000 0.237 203 I C 1.306 177.472 176.117 0.081 0.000 1.059 203 I CA 1.604 62.913 61.300 0.016 0.000 1.317 203 I CB -0.409 37.614 38.000 0.039 0.000 1.037 203 I HN 0.423 nan 8.210 nan 0.000 0.398 204 N N 0.066 118.793 118.700 0.044 0.000 2.525 204 N HA 0.237 4.981 4.740 0.007 0.000 0.288 204 N C 0.656 176.176 175.510 0.017 0.000 1.242 204 N CA 0.077 53.174 53.050 0.078 0.000 0.905 204 N CB 1.169 39.599 38.487 -0.094 0.000 1.258 204 N HN 0.094 nan 8.380 nan 0.000 0.551 205 G N -0.087 108.769 108.800 0.094 0.000 2.683 205 G HA2 -0.154 3.810 3.960 0.007 0.000 0.213 205 G HA3 -0.154 3.810 3.960 0.007 0.000 0.213 205 G C 0.848 175.713 174.900 -0.057 0.000 1.142 205 G CA 0.039 45.137 45.100 -0.003 0.000 0.793 205 G HN 0.639 nan 8.290 nan 0.000 0.534 206 N N 0.614 119.229 118.700 -0.141 0.000 2.434 206 N HA 0.152 4.896 4.740 0.007 0.000 0.196 206 N C 1.491 176.862 175.510 -0.231 0.000 1.183 206 N CA 0.531 53.463 53.050 -0.197 0.000 0.849 206 N CB -0.285 38.011 38.487 -0.319 0.000 0.992 206 N HN 0.364 nan 8.380 nan 0.000 0.460 207 G N -0.300 108.377 108.800 -0.205 0.000 2.162 207 G HA2 -0.319 3.645 3.960 0.007 0.000 0.260 207 G HA3 -0.319 3.645 3.960 0.007 0.000 0.260 207 G C -0.247 174.492 174.900 -0.268 0.000 0.976 207 G CA 0.459 45.443 45.100 -0.193 0.000 0.655 207 G HN 0.521 nan 8.290 nan 0.000 0.533 208 K N 0.195 120.370 120.400 -0.374 0.000 2.203 208 K HA 0.672 4.997 4.320 0.007 0.000 0.251 208 K C 0.368 176.744 176.600 -0.373 0.000 0.944 208 K CA -0.446 55.529 56.287 -0.519 0.000 0.829 208 K CB 1.424 33.450 32.500 -0.791 0.000 1.125 208 K HN 0.623 nan 8.250 nan 0.000 0.430 209 Q N 0.000 119.634 119.800 -0.277 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 209 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481