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 1hbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVI AATWKDIAGA DNGAGVGKKC LIKFLSAHPQ MAAVFGFSGA DATA SEQUENCE SDPGVAALGA KVLAQIGVAV SHLGDEGKMV AQMKAVGVRH KGYGNKHIKA DATA SEQUENCE QYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.823 3.960 -0.228 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 2 L N 1.375 122.562 121.223 -0.060 0.000 2.331 2 L HA 0.635 4.839 4.340 -0.228 0.000 0.275 2 L C 1.204 178.041 176.870 -0.054 0.000 1.022 2 L CA -0.952 53.848 54.840 -0.066 0.000 0.812 2 L CB 1.970 43.971 42.059 -0.096 0.000 1.257 2 L HN 0.787 nan 8.230 nan 0.000 0.435 3 S N 0.983 116.654 115.700 -0.048 0.000 2.655 3 S HA 0.344 4.677 4.470 -0.228 0.000 0.265 3 S C 1.046 175.621 174.600 -0.041 0.000 1.240 3 S CA -0.053 58.124 58.200 -0.038 0.000 0.986 3 S CB 1.506 64.689 63.200 -0.029 0.000 0.985 3 S HN 0.701 nan 8.310 nan 0.000 0.562 4 A N 0.973 123.774 122.820 -0.032 0.000 1.972 4 A HA 0.172 4.355 4.320 -0.228 0.000 0.219 4 A C 2.358 179.922 177.584 -0.032 0.000 1.169 4 A CA 1.697 53.715 52.037 -0.031 0.000 0.635 4 A CB -1.676 17.312 19.000 -0.021 0.000 0.810 4 A HN 1.296 nan 8.150 nan 0.000 0.446 5 A N -0.568 122.235 122.820 -0.028 0.000 1.877 5 A HA -0.220 3.963 4.320 -0.228 0.000 0.216 5 A C 2.132 179.692 177.584 -0.040 0.000 1.186 5 A CA 1.693 53.715 52.037 -0.025 0.000 0.620 5 A CB -0.571 18.419 19.000 -0.017 0.000 0.822 5 A HN 0.646 nan 8.150 nan 0.000 0.443 6 Q N -0.770 118.998 119.800 -0.053 0.000 2.079 6 Q HA -0.132 4.072 4.340 -0.228 0.000 0.200 6 Q C 2.373 178.299 176.000 -0.124 0.000 0.974 6 Q CA 1.373 57.124 55.803 -0.086 0.000 0.840 6 Q CB -0.191 28.493 28.738 -0.089 0.000 0.898 6 Q HN 0.587 nan 8.270 nan 0.000 0.430 7 R N 0.355 120.792 120.500 -0.104 0.000 2.105 7 R HA -0.194 4.010 4.340 -0.228 0.000 0.239 7 R C 2.268 178.514 176.300 -0.090 0.000 1.135 7 R CA 1.385 57.417 56.100 -0.114 0.000 0.967 7 R CB -0.167 30.086 30.300 -0.079 0.000 0.861 7 R HN 0.215 nan 8.270 nan 0.000 0.442 8 Q N 0.470 120.236 119.800 -0.056 0.000 2.050 8 Q HA -0.115 4.088 4.340 -0.228 0.000 0.202 8 Q C 2.051 178.039 176.000 -0.019 0.000 0.980 8 Q CA 1.499 57.286 55.803 -0.027 0.000 0.840 8 Q CB -0.043 28.687 28.738 -0.014 0.000 0.898 8 Q HN 0.106 nan 8.270 nan 0.000 0.424 9 V N 0.290 120.183 119.914 -0.035 0.000 2.358 9 V HA -0.235 3.748 4.120 -0.228 0.000 0.246 9 V C 2.070 178.153 176.094 -0.018 0.000 1.047 9 V CA 1.250 63.545 62.300 -0.009 0.000 1.035 9 V CB -0.531 31.282 31.823 -0.017 0.000 0.658 9 V HN 0.389 nan 8.190 nan 0.000 0.452 10 I N 0.730 121.189 120.570 -0.185 0.000 2.179 10 I HA -0.202 3.831 4.170 -0.228 0.000 0.242 10 I C 2.727 178.853 176.117 0.015 0.000 1.088 10 I CA 1.976 63.061 61.300 -0.357 0.000 1.357 10 I CB -1.754 35.857 38.000 -0.648 0.000 1.051 10 I HN 0.301 nan 8.210 nan 0.000 0.409 11 A N 0.892 123.716 122.820 0.006 0.000 1.877 11 A HA -0.134 4.050 4.320 -0.228 0.000 0.216 11 A C 2.576 180.271 177.584 0.185 0.000 1.186 11 A CA 2.233 54.337 52.037 0.111 0.000 0.620 11 A CB -0.862 18.163 19.000 0.041 0.000 0.822 11 A HN 0.421 nan 8.150 nan 0.000 0.443 12 A N -0.345 122.555 122.820 0.134 0.000 1.873 12 A HA -0.093 4.090 4.320 -0.228 0.000 0.215 12 A C 2.449 180.135 177.584 0.170 0.000 1.186 12 A CA 2.581 54.694 52.037 0.126 0.000 0.616 12 A CB -1.423 17.629 19.000 0.085 0.000 0.823 12 A HN 0.777 nan 8.150 nan 0.000 0.442 13 T N -4.223 110.480 114.554 0.248 0.000 2.951 13 T HA -0.188 4.025 4.350 -0.228 0.000 0.268 13 T C 1.814 176.711 174.700 0.328 0.000 1.073 13 T CA 1.066 63.341 62.100 0.291 0.000 1.134 13 T CB -0.532 68.586 68.868 0.416 0.000 0.884 13 T HN 0.643 nan 8.240 nan 0.000 0.479 14 W N 2.626 124.110 121.300 0.307 0.000 2.342 14 W HA -0.152 4.369 4.660 -0.231 0.000 0.297 14 W C 1.735 178.335 176.519 0.135 0.000 1.213 14 W CA 1.244 58.755 57.345 0.277 0.000 1.251 14 W CB -0.156 29.495 29.460 0.318 0.000 1.136 14 W HN 0.288 nan 8.180 nan 0.000 0.526 15 K N -0.082 120.311 120.400 -0.011 0.000 2.063 15 K HA -0.205 3.978 4.320 -0.228 0.000 0.208 15 K C 1.514 177.990 176.600 -0.208 0.000 1.048 15 K CA 1.970 58.175 56.287 -0.138 0.000 0.928 15 K CB -0.356 32.143 32.500 -0.002 0.000 0.713 15 K HN 0.042 nan 8.250 nan 0.000 0.442 16 D N 0.512 120.833 120.400 -0.131 0.000 2.194 16 D HA -0.025 4.478 4.640 -0.228 0.000 0.204 16 D C 1.886 178.056 176.300 -0.216 0.000 0.964 16 D CA 0.808 54.729 54.000 -0.132 0.000 0.846 16 D CB 0.053 40.818 40.800 -0.058 0.000 0.962 16 D HN 0.172 nan 8.370 nan 0.000 0.490 17 I N 1.346 121.739 120.570 -0.295 0.000 2.315 17 I HA -0.195 3.838 4.170 -0.228 0.000 0.248 17 I C 2.482 178.250 176.117 -0.581 0.000 1.117 17 I CA 0.796 61.864 61.300 -0.386 0.000 1.404 17 I CB -0.094 37.685 38.000 -0.369 0.000 1.071 17 I HN -0.104 nan 8.210 nan 0.000 0.419 18 A N 0.528 122.800 122.820 -0.912 0.000 1.969 18 A HA 0.127 4.310 4.320 -0.228 0.000 0.218 18 A C 1.908 179.277 177.584 -0.357 0.000 1.169 18 A CA 1.248 52.823 52.037 -0.771 0.000 0.635 18 A CB -1.093 17.386 19.000 -0.869 0.000 0.810 18 A HN 0.514 nan 8.150 nan 0.000 0.445 19 G N -1.014 107.612 108.800 -0.291 0.000 2.634 19 G HA2 -0.031 3.792 3.960 -0.228 0.000 0.309 19 G HA3 -0.031 3.792 3.960 -0.228 0.000 0.309 19 G C 0.935 175.760 174.900 -0.125 0.000 1.265 19 G CA 1.067 46.066 45.100 -0.168 0.000 0.998 19 G HN 1.692 nan 8.290 nan 0.000 0.551 20 A N 0.329 123.094 122.820 -0.092 0.000 2.574 20 A HA 0.556 4.739 4.320 -0.228 0.000 0.283 20 A C 0.879 178.431 177.584 -0.053 0.000 1.270 20 A CA 1.300 53.299 52.037 -0.063 0.000 0.945 20 A CB 0.086 19.057 19.000 -0.049 0.000 1.127 20 A HN 1.270 nan 8.150 nan 0.000 0.522 21 D N -1.913 118.449 120.400 -0.064 0.000 2.651 21 D HA -0.017 4.486 4.640 -0.228 0.000 0.280 21 D C 0.040 176.319 176.300 -0.035 0.000 1.496 21 D CA -0.199 53.776 54.000 -0.043 0.000 0.792 21 D CB -1.816 38.958 40.800 -0.043 0.000 1.144 21 D HN 0.245 nan 8.370 nan 0.000 0.470 22 N N 1.040 119.710 118.700 -0.050 0.000 2.716 22 N HA -0.253 4.350 4.740 -0.228 0.000 0.250 22 N C 0.992 176.500 175.510 -0.004 0.000 1.033 22 N CA 0.749 53.792 53.050 -0.012 0.000 0.727 22 N CB -1.170 37.356 38.487 0.065 0.000 0.950 22 N HN 0.656 nan 8.380 nan 0.000 0.541 23 G N -1.700 107.035 108.800 -0.109 0.000 2.168 23 G HA2 -0.338 3.485 3.960 -0.228 0.000 0.263 23 G HA3 -0.338 3.485 3.960 -0.228 0.000 0.263 23 G C 0.983 175.874 174.900 -0.015 0.000 0.977 23 G CA 1.081 46.128 45.100 -0.089 0.000 0.659 23 G HN 0.934 nan 8.290 nan 0.000 0.533 24 A N 0.079 122.893 122.820 -0.009 0.000 1.933 24 A HA 0.273 4.456 4.320 -0.228 0.000 0.218 24 A C 2.755 180.325 177.584 -0.023 0.000 1.175 24 A CA 2.244 54.279 52.037 -0.003 0.000 0.628 24 A CB -0.879 18.117 19.000 -0.006 0.000 0.814 24 A HN 1.585 nan 8.150 nan 0.000 0.444 25 G N -0.824 107.952 108.800 -0.039 0.000 2.422 25 G HA2 -0.036 3.787 3.960 -0.228 0.000 0.218 25 G HA3 -0.036 3.787 3.960 -0.228 0.000 0.218 25 G C 1.445 176.318 174.900 -0.045 0.000 1.140 25 G CA 1.121 46.193 45.100 -0.046 0.000 0.775 25 G HN 0.317 nan 8.290 nan 0.000 0.545 26 V N 1.398 121.284 119.914 -0.046 0.000 2.358 26 V HA -0.024 3.960 4.120 -0.228 0.000 0.246 26 V C 3.101 179.179 176.094 -0.026 0.000 1.047 26 V CA 1.902 64.176 62.300 -0.043 0.000 1.035 26 V CB -0.853 30.931 31.823 -0.064 0.000 0.658 26 V HN 0.416 nan 8.190 nan 0.000 0.452 27 G N -0.403 108.392 108.800 -0.009 0.000 2.422 27 G HA2 -0.288 3.535 3.960 -0.228 0.000 0.218 27 G HA3 -0.288 3.535 3.960 -0.228 0.000 0.218 27 G C 1.641 176.525 174.900 -0.027 0.000 1.146 27 G CA 1.039 46.139 45.100 0.000 0.000 0.769 27 G HN 0.495 nan 8.290 nan 0.000 0.547 28 K N 0.567 120.943 120.400 -0.040 0.000 2.057 28 K HA -0.045 4.139 4.320 -0.228 0.000 0.206 28 K C 2.396 178.960 176.600 -0.061 0.000 1.050 28 K CA 1.415 57.664 56.287 -0.064 0.000 0.935 28 K CB -0.211 32.248 32.500 -0.068 0.000 0.715 28 K HN 0.264 nan 8.250 nan 0.000 0.439 29 K N 0.625 120.994 120.400 -0.051 0.000 2.026 29 K HA -0.193 3.990 4.320 -0.228 0.000 0.208 29 K C 2.310 178.895 176.600 -0.024 0.000 1.048 29 K CA 1.636 57.894 56.287 -0.048 0.000 0.929 29 K CB -0.420 32.049 32.500 -0.051 0.000 0.713 29 K HN 0.347 nan 8.250 nan 0.000 0.439 30 C N 1.023 120.312 119.300 -0.019 0.000 2.413 30 C HA -0.105 4.218 4.460 -0.228 0.000 0.277 30 C C 2.504 177.510 174.990 0.027 0.000 1.228 30 C CA 0.601 59.614 59.018 -0.008 0.000 1.731 30 C CB -0.984 26.732 27.740 -0.039 0.000 2.042 30 C HN 0.514 nan 8.230 nan 0.000 0.468 31 L N 0.618 121.842 121.223 0.002 0.000 2.109 31 L HA 0.058 4.261 4.340 -0.228 0.000 0.207 31 L C 2.370 179.259 176.870 0.031 0.000 1.086 31 L CA 1.645 56.502 54.840 0.028 0.000 0.760 31 L CB -1.286 40.722 42.059 -0.085 0.000 0.910 31 L HN 0.428 nan 8.230 nan 0.000 0.437 32 I N -0.155 120.397 120.570 -0.029 0.000 2.142 32 I HA -0.333 3.700 4.170 -0.228 0.000 0.240 32 I C 2.428 178.547 176.117 0.003 0.000 1.078 32 I CA 1.285 62.556 61.300 -0.048 0.000 1.343 32 I CB -0.238 37.718 38.000 -0.072 0.000 1.046 32 I HN 0.220 nan 8.210 nan 0.000 0.405 33 K N 0.145 120.562 120.400 0.029 0.000 2.097 33 K HA -0.206 3.977 4.320 -0.228 0.000 0.206 33 K C 2.105 178.794 176.600 0.148 0.000 1.049 33 K CA 1.478 57.799 56.287 0.056 0.000 0.933 33 K CB -0.300 32.227 32.500 0.046 0.000 0.717 33 K HN 0.148 nan 8.250 nan 0.000 0.442 34 F N 1.835 121.807 119.950 0.037 0.000 2.102 34 F HA -0.156 4.227 4.527 -0.240 0.000 0.298 34 F C 1.632 177.525 175.800 0.156 0.000 1.105 34 F CA 1.386 59.462 58.000 0.127 0.000 1.239 34 F CB -0.270 38.774 39.000 0.073 0.000 0.991 34 F HN -0.118 nan 8.300 nan 0.000 0.474 35 L N -0.726 120.501 121.223 0.007 0.000 2.141 35 L HA -0.172 4.031 4.340 -0.228 0.000 0.209 35 L C 2.435 179.257 176.870 -0.079 0.000 1.094 35 L CA 1.220 55.999 54.840 -0.102 0.000 0.763 35 L CB -0.910 41.137 42.059 -0.019 0.000 0.908 35 L HN 0.053 nan 8.230 nan 0.000 0.437 36 S N 0.216 115.888 115.700 -0.046 0.000 2.383 36 S HA -0.105 4.228 4.470 -0.228 0.000 0.227 36 S C 2.155 176.694 174.600 -0.101 0.000 1.026 36 S CA 1.164 59.327 58.200 -0.061 0.000 0.981 36 S CB -0.202 62.970 63.200 -0.048 0.000 0.818 36 S HN 0.491 nan 8.310 nan 0.000 0.472 37 A N 0.728 123.470 122.820 -0.129 0.000 2.016 37 A HA 0.066 4.249 4.320 -0.228 0.000 0.217 37 A C 0.380 177.633 177.584 -0.552 0.000 1.162 37 A CA 0.714 52.570 52.037 -0.301 0.000 0.662 37 A CB -0.190 18.620 19.000 -0.316 0.000 0.812 37 A HN 0.576 nan 8.150 nan 0.000 0.450 38 H N -1.286 117.657 119.070 -0.211 0.000 2.448 38 H HA 0.264 4.681 4.556 -0.231 0.000 0.237 38 H C -2.164 173.011 175.328 -0.255 0.000 1.391 38 H CA -1.619 54.270 56.048 -0.265 0.000 1.477 38 H CB 0.810 30.295 29.762 -0.463 0.000 1.520 38 H HN 0.175 nan 8.280 nan 0.000 0.502 39 P HA -0.263 nan 4.420 nan 0.000 0.217 39 P C 1.643 178.911 177.300 -0.053 0.000 1.148 39 P CA 1.153 64.215 63.100 -0.063 0.000 0.828 39 P CB 0.477 32.147 31.700 -0.050 0.000 0.783 40 Q N -0.873 118.892 119.800 -0.060 0.000 2.234 40 Q HA -0.141 4.062 4.340 -0.228 0.000 0.206 40 Q C 1.620 177.554 176.000 -0.110 0.000 0.980 40 Q CA 1.403 57.167 55.803 -0.064 0.000 0.869 40 Q CB -1.036 27.669 28.738 -0.054 0.000 0.912 40 Q HN 0.230 nan 8.270 nan 0.000 0.436 41 M N 0.461 119.961 119.600 -0.167 0.000 2.476 41 M HA 0.079 4.422 4.480 -0.228 0.000 0.262 41 M C 2.145 178.480 176.300 0.058 0.000 1.079 41 M CA 1.053 56.247 55.300 -0.177 0.000 1.104 41 M CB -1.016 31.394 32.600 -0.317 0.000 1.409 41 M HN 0.357 nan 8.290 nan 0.000 0.467 42 A N 0.592 123.453 122.820 0.069 0.000 1.908 42 A HA -0.044 4.139 4.320 -0.228 0.000 0.218 42 A C 2.430 180.072 177.584 0.096 0.000 1.181 42 A CA 2.031 54.166 52.037 0.162 0.000 0.627 42 A CB -0.771 18.300 19.000 0.118 0.000 0.818 42 A HN 0.465 nan 8.150 nan 0.000 0.445 43 A N -0.626 122.211 122.820 0.028 0.000 1.972 43 A HA 0.047 4.230 4.320 -0.228 0.000 0.219 43 A C 2.195 179.756 177.584 -0.037 0.000 1.169 43 A CA 1.671 53.708 52.037 -0.000 0.000 0.635 43 A CB -0.777 18.221 19.000 -0.002 0.000 0.810 43 A HN 0.377 nan 8.150 nan 0.000 0.446 44 V N -1.392 118.473 119.914 -0.081 0.000 2.295 44 V HA -0.230 3.753 4.120 -0.228 0.000 0.246 44 V C 2.229 178.179 176.094 -0.239 0.000 1.049 44 V CA 2.055 64.252 62.300 -0.171 0.000 1.024 44 V CB -0.979 30.659 31.823 -0.308 0.000 0.648 44 V HN 0.581 nan 8.190 nan 0.000 0.447 45 F N 0.681 120.482 119.950 -0.249 0.000 2.456 45 F HA 0.301 4.625 4.527 -0.338 0.000 0.298 45 F C 1.931 177.349 175.800 -0.637 0.000 1.104 45 F CA 1.074 58.762 58.000 -0.519 0.000 1.435 45 F CB -0.479 37.985 39.000 -0.894 0.000 1.078 45 F HN 0.316 nan 8.300 nan 0.000 0.546 46 G N -0.237 108.430 108.800 -0.221 0.000 2.142 46 G HA2 -0.256 3.568 3.960 -0.228 0.000 0.225 46 G HA3 -0.256 3.568 3.960 -0.228 0.000 0.225 46 G C -0.149 174.705 174.900 -0.076 0.000 1.015 46 G CA -0.576 44.440 45.100 -0.140 0.000 0.716 46 G HN 0.109 nan 8.290 nan 0.000 0.508 47 F N 0.484 120.486 119.950 0.087 0.000 2.440 47 F HA 0.622 5.208 4.527 0.100 0.000 0.328 47 F C 1.654 177.464 175.800 0.017 0.000 1.070 47 F CA -0.947 57.073 58.000 0.034 0.000 1.011 47 F CB 1.661 40.661 39.000 -0.001 0.000 1.226 47 F HN 0.132 nan 8.300 nan 0.000 0.491 48 S N -0.425 115.408 115.700 0.222 0.000 2.489 48 S HA 0.489 4.823 4.470 -0.228 0.000 0.228 48 S C 0.714 175.361 174.600 0.078 0.000 0.995 48 S CA 0.486 58.750 58.200 0.107 0.000 0.934 48 S CB -0.426 62.811 63.200 0.062 0.000 0.771 48 S HN 1.161 nan 8.310 nan 0.000 0.522 49 G N -0.436 108.415 108.800 0.084 0.000 2.327 49 G HA2 0.476 4.299 3.960 -0.228 0.000 0.291 49 G HA3 0.476 4.299 3.960 -0.228 0.000 0.291 49 G C 0.340 175.225 174.900 -0.024 0.000 1.290 49 G CA -0.249 44.870 45.100 0.032 0.000 0.857 49 G HN 0.582 nan 8.290 nan 0.000 0.520 50 A N -0.495 122.297 122.820 -0.046 0.000 2.067 50 A HA 0.233 4.416 4.320 -0.228 0.000 0.219 50 A C 2.336 179.842 177.584 -0.131 0.000 1.158 50 A CA 2.868 54.851 52.037 -0.090 0.000 0.661 50 A CB -0.571 18.390 19.000 -0.066 0.000 0.801 50 A HN 1.901 nan 8.150 nan 0.000 0.452 51 S N -0.540 115.097 115.700 -0.105 0.000 2.605 51 S HA 0.056 4.389 4.470 -0.228 0.000 0.217 51 S C 0.340 174.857 174.600 -0.138 0.000 0.958 51 S CA -0.010 58.122 58.200 -0.113 0.000 0.919 51 S CB -0.322 62.832 63.200 -0.077 0.000 0.780 51 S HN 0.472 nan 8.310 nan 0.000 0.507 52 D N 3.581 123.874 120.400 -0.178 0.000 2.458 52 D HA 0.091 4.594 4.640 -0.228 0.000 0.243 52 D C -1.182 174.954 176.300 -0.273 0.000 1.146 52 D CA -1.500 52.384 54.000 -0.194 0.000 0.877 52 D CB 1.488 42.166 40.800 -0.204 0.000 1.176 52 D HN 0.093 nan 8.370 nan 0.000 0.461 53 P HA -0.074 nan 4.420 nan 0.000 0.222 53 P C 1.272 178.440 177.300 -0.219 0.000 1.147 53 P CA 0.737 63.736 63.100 -0.169 0.000 0.790 53 P CB 0.079 31.722 31.700 -0.095 0.000 0.780 54 G N 0.375 109.010 108.800 -0.275 0.000 2.448 54 G HA2 -0.178 3.645 3.960 -0.228 0.000 0.219 54 G HA3 -0.178 3.645 3.960 -0.228 0.000 0.219 54 G C 1.636 176.216 174.900 -0.534 0.000 1.127 54 G CA 0.404 45.361 45.100 -0.238 0.000 0.766 54 G HN 0.177 nan 8.290 nan 0.000 0.552 55 V N 1.436 120.809 119.914 -0.901 0.000 2.295 55 V HA -0.158 3.825 4.120 -0.228 0.000 0.246 55 V C 3.305 179.199 176.094 -0.334 0.000 1.049 55 V CA 2.075 63.926 62.300 -0.747 0.000 1.024 55 V CB -0.854 30.567 31.823 -0.669 0.000 0.648 55 V HN 0.466 nan 8.190 nan 0.000 0.447 56 A N -0.084 122.593 122.820 -0.238 0.000 1.877 56 A HA -0.111 4.072 4.320 -0.228 0.000 0.216 56 A C 2.436 179.968 177.584 -0.088 0.000 1.186 56 A CA 2.154 54.110 52.037 -0.135 0.000 0.620 56 A CB -0.861 18.072 19.000 -0.112 0.000 0.822 56 A HN 0.567 nan 8.150 nan 0.000 0.443 57 A N -0.499 122.268 122.820 -0.087 0.000 1.865 57 A HA -0.082 4.101 4.320 -0.228 0.000 0.217 57 A C 2.168 179.752 177.584 -0.001 0.000 1.191 57 A CA 1.870 53.887 52.037 -0.033 0.000 0.623 57 A CB -0.741 18.245 19.000 -0.024 0.000 0.826 57 A HN 0.696 nan 8.150 nan 0.000 0.444 58 L N 0.079 121.307 121.223 0.010 0.000 2.056 58 L HA 0.025 4.228 4.340 -0.228 0.000 0.207 58 L C 2.438 179.337 176.870 0.048 0.000 1.078 58 L CA 2.195 57.075 54.840 0.068 0.000 0.749 58 L CB -1.120 41.043 42.059 0.172 0.000 0.901 58 L HN 0.329 nan 8.230 nan 0.000 0.433 59 G N -0.860 107.938 108.800 -0.003 0.000 2.469 59 G HA2 -0.332 3.491 3.960 -0.228 0.000 0.219 59 G HA3 -0.332 3.491 3.960 -0.228 0.000 0.219 59 G C 1.607 176.528 174.900 0.035 0.000 1.150 59 G CA 0.943 46.046 45.100 0.005 0.000 0.763 59 G HN 0.630 nan 8.290 nan 0.000 0.561 60 A N 0.582 123.418 122.820 0.026 0.000 1.933 60 A HA 0.015 4.198 4.320 -0.228 0.000 0.218 60 A C 2.321 179.951 177.584 0.076 0.000 1.175 60 A CA 1.955 54.019 52.037 0.045 0.000 0.628 60 A CB -0.313 18.702 19.000 0.025 0.000 0.814 60 A HN 0.402 nan 8.150 nan 0.000 0.444 61 K N -0.463 119.983 120.400 0.076 0.000 2.057 61 K HA -0.043 4.140 4.320 -0.228 0.000 0.206 61 K C 1.882 178.557 176.600 0.125 0.000 1.050 61 K CA 1.306 57.651 56.287 0.096 0.000 0.935 61 K CB -0.348 32.205 32.500 0.089 0.000 0.715 61 K HN 0.296 nan 8.250 nan 0.000 0.439 62 V N 1.923 121.917 119.914 0.134 0.000 2.287 62 V HA -0.251 3.732 4.120 -0.228 0.000 0.248 62 V C 2.260 178.445 176.094 0.152 0.000 1.053 62 V CA 1.471 63.865 62.300 0.157 0.000 1.027 62 V CB -0.381 31.535 31.823 0.155 0.000 0.646 62 V HN 0.313 nan 8.190 nan 0.000 0.447 63 L N -0.103 121.212 121.223 0.154 0.000 2.093 63 L HA -0.120 4.083 4.340 -0.228 0.000 0.208 63 L C 2.703 179.731 176.870 0.264 0.000 1.085 63 L CA 2.301 57.277 54.840 0.228 0.000 0.755 63 L CB -1.575 40.612 42.059 0.213 0.000 0.904 63 L HN 0.409 nan 8.230 nan 0.000 0.435 64 A N -0.622 122.319 122.820 0.202 0.000 1.902 64 A HA -0.274 3.909 4.320 -0.228 0.000 0.217 64 A C 2.212 179.873 177.584 0.130 0.000 1.181 64 A CA 1.722 53.873 52.037 0.191 0.000 0.623 64 A CB -0.454 18.630 19.000 0.140 0.000 0.818 64 A HN 0.418 nan 8.150 nan 0.000 0.443 65 Q N 0.101 119.968 119.800 0.110 0.000 2.124 65 Q HA -0.080 4.123 4.340 -0.228 0.000 0.202 65 Q C 1.703 177.712 176.000 0.014 0.000 0.977 65 Q CA 1.771 57.621 55.803 0.078 0.000 0.850 65 Q CB -0.491 28.315 28.738 0.114 0.000 0.901 65 Q HN 0.697 nan 8.270 nan 0.000 0.429 66 I N -0.409 120.160 120.570 -0.002 0.000 2.226 66 I HA -0.207 3.826 4.170 -0.228 0.000 0.245 66 I C 2.115 177.964 176.117 -0.445 0.000 1.100 66 I CA 1.143 62.367 61.300 -0.127 0.000 1.374 66 I CB -0.643 37.337 38.000 -0.032 0.000 1.057 66 I HN 0.403 nan 8.210 nan 0.000 0.413 67 G N 0.372 108.868 108.800 -0.507 0.000 2.422 67 G HA2 -0.180 3.643 3.960 -0.228 0.000 0.218 67 G HA3 -0.180 3.643 3.960 -0.228 0.000 0.218 67 G C 1.700 176.405 174.900 -0.326 0.000 1.146 67 G CA 0.848 45.545 45.100 -0.672 0.000 0.769 67 G HN 0.245 nan 8.290 nan 0.000 0.547 68 V N 1.512 121.339 119.914 -0.145 0.000 2.307 68 V HA -0.117 3.866 4.120 -0.228 0.000 0.245 68 V C 3.335 179.360 176.094 -0.114 0.000 1.045 68 V CA 2.013 64.254 62.300 -0.098 0.000 1.024 68 V CB -0.912 30.915 31.823 0.007 0.000 0.651 68 V HN 0.465 nan 8.190 nan 0.000 0.449 69 A N -0.209 122.561 122.820 -0.084 0.000 1.940 69 A HA -0.174 4.010 4.320 -0.228 0.000 0.219 69 A C 2.375 179.881 177.584 -0.130 0.000 1.176 69 A CA 2.126 54.134 52.037 -0.048 0.000 0.631 69 A CB -0.702 18.262 19.000 -0.059 0.000 0.814 69 A HN 0.353 nan 8.150 nan 0.000 0.446 70 V N 0.827 120.582 119.914 -0.265 0.000 2.407 70 V HA -0.233 3.750 4.120 -0.228 0.000 0.248 70 V C 2.947 178.909 176.094 -0.220 0.000 1.055 70 V CA 2.278 64.399 62.300 -0.298 0.000 1.049 70 V CB -0.907 30.601 31.823 -0.524 0.000 0.662 70 V HN 0.834 nan 8.190 nan 0.000 0.455 71 S N -0.570 114.973 115.700 -0.261 0.000 2.442 71 S HA -0.215 4.118 4.470 -0.228 0.000 0.236 71 S C 1.573 175.990 174.600 -0.306 0.000 1.007 71 S CA 1.264 59.298 58.200 -0.276 0.000 0.965 71 S CB -0.495 62.499 63.200 -0.342 0.000 0.773 71 S HN 0.740 nan 8.310 nan 0.000 0.504 72 H N 0.094 119.124 119.070 -0.067 0.000 2.520 72 H HA 0.370 4.789 4.556 -0.229 0.000 0.284 72 H C 1.017 176.306 175.328 -0.066 0.000 1.037 72 H CA -0.302 55.713 56.048 -0.055 0.000 1.168 72 H CB 0.156 29.888 29.762 -0.050 0.000 1.497 72 H HN 0.285 nan 8.280 nan 0.000 0.547 73 L N 0.531 121.757 121.223 0.004 0.000 2.261 73 L HA -0.045 4.158 4.340 -0.228 0.000 0.216 73 L C 2.445 179.303 176.870 -0.020 0.000 1.114 73 L CA 1.320 56.138 54.840 -0.037 0.000 0.777 73 L CB -0.763 41.241 42.059 -0.092 0.000 0.910 73 L HN 0.333 nan 8.230 nan 0.000 0.440 74 G N -2.006 106.795 108.800 0.001 0.000 2.534 74 G HA2 -0.160 3.663 3.960 -0.228 0.000 0.217 74 G HA3 -0.160 3.663 3.960 -0.228 0.000 0.217 74 G C 0.403 175.307 174.900 0.007 0.000 1.128 74 G CA 0.454 45.556 45.100 0.003 0.000 0.784 74 G HN 0.353 nan 8.290 nan 0.000 0.542 75 D N -0.419 119.992 120.400 0.019 0.000 2.400 75 D HA 0.137 4.640 4.640 -0.228 0.000 0.272 75 D C 0.966 177.253 176.300 -0.021 0.000 1.220 75 D CA -0.497 53.501 54.000 -0.002 0.000 0.897 75 D CB 0.613 41.415 40.800 0.003 0.000 1.134 75 D HN 0.210 nan 8.370 nan 0.000 0.507 76 E N 1.674 121.857 120.200 -0.030 0.000 2.130 76 E HA -0.181 4.032 4.350 -0.228 0.000 0.196 76 E C 1.711 178.278 176.600 -0.055 0.000 0.998 76 E CA 1.416 57.791 56.400 -0.042 0.000 0.806 76 E CB 0.124 29.797 29.700 -0.045 0.000 0.738 76 E HN 0.606 nan 8.360 nan 0.000 0.459 77 G N 1.080 109.845 108.800 -0.058 0.000 2.446 77 G HA2 -0.290 3.533 3.960 -0.228 0.000 0.217 77 G HA3 -0.290 3.533 3.960 -0.228 0.000 0.217 77 G C 1.498 176.342 174.900 -0.093 0.000 1.168 77 G CA 0.977 46.037 45.100 -0.067 0.000 0.771 77 G HN 0.201 nan 8.290 nan 0.000 0.551 78 K N -0.643 119.683 120.400 -0.124 0.000 2.025 78 K HA 0.069 4.252 4.320 -0.228 0.000 0.207 78 K C 2.506 178.992 176.600 -0.191 0.000 1.049 78 K CA 0.996 57.151 56.287 -0.219 0.000 0.933 78 K CB -0.271 31.973 32.500 -0.427 0.000 0.714 78 K HN 0.192 nan 8.250 nan 0.000 0.438 79 M N 1.251 120.789 119.600 -0.103 0.000 2.080 79 M HA -0.155 4.188 4.480 -0.228 0.000 0.260 79 M C 2.086 178.350 176.300 -0.060 0.000 1.068 79 M CA 1.634 56.910 55.300 -0.041 0.000 1.109 79 M CB -0.253 32.339 32.600 -0.012 0.000 1.342 79 M HN -0.045 nan 8.290 nan 0.000 0.405 80 V N 0.769 120.641 119.914 -0.071 0.000 2.295 80 V HA -0.257 3.726 4.120 -0.228 0.000 0.246 80 V C 2.716 178.766 176.094 -0.073 0.000 1.049 80 V CA 1.930 64.185 62.300 -0.075 0.000 1.024 80 V CB -1.497 30.282 31.823 -0.074 0.000 0.648 80 V HN 0.608 nan 8.190 nan 0.000 0.447 81 A N -1.160 121.614 122.820 -0.077 0.000 1.902 81 A HA -0.296 3.887 4.320 -0.228 0.000 0.217 81 A C 2.185 179.734 177.584 -0.059 0.000 1.181 81 A CA 2.028 54.023 52.037 -0.069 0.000 0.623 81 A CB -0.510 18.444 19.000 -0.076 0.000 0.818 81 A HN 0.617 nan 8.150 nan 0.000 0.443 82 Q N -1.437 118.326 119.800 -0.062 0.000 2.050 82 Q HA -0.161 4.042 4.340 -0.228 0.000 0.202 82 Q C 2.165 178.156 176.000 -0.015 0.000 0.980 82 Q CA 1.636 57.420 55.803 -0.031 0.000 0.840 82 Q CB -0.227 28.502 28.738 -0.014 0.000 0.898 82 Q HN 0.545 nan 8.270 nan 0.000 0.424 83 M N 0.172 119.753 119.600 -0.031 0.000 2.229 83 M HA -0.117 4.226 4.480 -0.228 0.000 0.264 83 M C 1.865 178.131 176.300 -0.058 0.000 1.063 83 M CA 1.376 56.652 55.300 -0.041 0.000 1.114 83 M CB -0.618 31.941 32.600 -0.068 0.000 1.387 83 M HN 0.077 nan 8.290 nan 0.000 0.420 84 K N 0.115 120.477 120.400 -0.064 0.000 2.057 84 K HA -0.055 4.129 4.320 -0.228 0.000 0.207 84 K C 2.004 178.578 176.600 -0.044 0.000 1.049 84 K CA 1.390 57.636 56.287 -0.069 0.000 0.931 84 K CB -0.026 32.434 32.500 -0.065 0.000 0.714 84 K HN 0.266 nan 8.250 nan 0.000 0.440 85 A N 0.452 123.257 122.820 -0.025 0.000 1.933 85 A HA -0.112 4.071 4.320 -0.228 0.000 0.218 85 A C 2.177 179.774 177.584 0.022 0.000 1.175 85 A CA 1.381 53.414 52.037 -0.007 0.000 0.628 85 A CB -0.486 18.513 19.000 -0.002 0.000 0.814 85 A HN 0.131 nan 8.150 nan 0.000 0.444 86 V N -0.132 119.808 119.914 0.045 0.000 2.427 86 V HA -0.161 3.822 4.120 -0.228 0.000 0.248 86 V C 2.780 178.971 176.094 0.162 0.000 1.051 86 V CA 1.809 64.189 62.300 0.132 0.000 1.048 86 V CB -1.367 30.539 31.823 0.137 0.000 0.666 86 V HN 0.607 nan 8.190 nan 0.000 0.456 87 G N -0.117 108.693 108.800 0.017 0.000 2.418 87 G HA2 -0.203 3.620 3.960 -0.228 0.000 0.217 87 G HA3 -0.203 3.620 3.960 -0.228 0.000 0.217 87 G C 1.669 176.568 174.900 -0.002 0.000 1.158 87 G CA 1.178 46.248 45.100 -0.050 0.000 0.771 87 G HN 0.380 nan 8.290 nan 0.000 0.545 88 V N 0.895 120.796 119.914 -0.022 0.000 2.392 88 V HA -0.192 3.791 4.120 -0.228 0.000 0.249 88 V C 2.928 178.970 176.094 -0.086 0.000 1.059 88 V CA 1.925 64.199 62.300 -0.044 0.000 1.051 88 V CB -0.451 31.348 31.823 -0.041 0.000 0.658 88 V HN 0.355 nan 8.190 nan 0.000 0.455 89 R N -0.724 119.719 120.500 -0.095 0.000 2.120 89 R HA -0.149 4.054 4.340 -0.228 0.000 0.234 89 R C 2.163 178.000 176.300 -0.771 0.000 1.123 89 R CA 1.484 57.394 56.100 -0.316 0.000 0.975 89 R CB -0.489 29.697 30.300 -0.190 0.000 0.866 89 R HN 0.571 nan 8.270 nan 0.000 0.446 90 H N 0.770 119.530 119.070 -0.517 0.000 2.518 90 H HA -0.012 4.409 4.556 -0.225 0.000 0.289 90 H C 1.629 176.800 175.328 -0.263 0.000 1.051 90 H CA 1.050 56.871 56.048 -0.380 0.000 1.280 90 H CB 0.061 29.830 29.762 0.013 0.000 1.380 90 H HN 0.113 nan 8.280 nan 0.000 0.566 91 K N -0.556 119.764 120.400 -0.133 0.000 2.209 91 K HA -0.050 4.134 4.320 -0.228 0.000 0.204 91 K C 1.943 178.488 176.600 -0.091 0.000 1.048 91 K CA 1.143 57.389 56.287 -0.068 0.000 0.940 91 K CB 0.096 32.563 32.500 -0.056 0.000 0.729 91 K HN 0.326 nan 8.250 nan 0.000 0.451 92 G N -0.408 108.268 108.800 -0.206 0.000 3.088 92 G HA2 0.007 3.830 3.960 -0.228 0.000 0.217 92 G HA3 0.007 3.830 3.960 -0.228 0.000 0.217 92 G C -0.281 174.670 174.900 0.085 0.000 1.159 92 G CA -0.136 44.914 45.100 -0.083 0.000 0.760 92 G HN 0.002 nan 8.290 nan 0.000 0.550 93 Y N -0.013 120.266 120.300 -0.035 0.000 2.496 93 Y HA 0.639 5.060 4.550 -0.216 0.000 0.331 93 Y C 0.925 176.788 175.900 -0.062 0.000 1.140 93 Y CA -1.086 56.971 58.100 -0.071 0.000 1.166 93 Y CB 1.218 39.577 38.460 -0.167 0.000 1.249 93 Y HN 0.380 nan 8.280 nan 0.000 0.479 94 G N 1.835 110.686 108.800 0.085 0.000 2.828 94 G HA2 -0.240 3.583 3.960 -0.228 0.000 0.463 94 G HA3 -0.240 3.583 3.960 -0.228 0.000 0.463 94 G C 0.103 174.999 174.900 -0.007 0.000 1.394 94 G CA -0.242 44.842 45.100 -0.026 0.000 0.862 94 G HN 0.642 nan 8.290 nan 0.000 0.540 95 N N -0.080 118.601 118.700 -0.031 0.000 2.250 95 N HA 0.102 4.706 4.740 -0.228 0.000 0.190 95 N C 0.328 175.849 175.510 0.018 0.000 1.116 95 N CA 0.657 53.705 53.050 -0.003 0.000 0.881 95 N CB 0.534 39.013 38.487 -0.013 0.000 1.006 95 N HN 0.427 nan 8.380 nan 0.000 0.491 96 K N 0.489 120.901 120.400 0.021 0.000 2.395 96 K HA 0.213 4.396 4.320 -0.228 0.000 0.247 96 K C -0.675 175.996 176.600 0.119 0.000 0.973 96 K CA -0.830 55.501 56.287 0.073 0.000 0.828 96 K CB 1.304 33.849 32.500 0.076 0.000 1.272 96 K HN 0.035 nan 8.250 nan 0.000 0.439 97 H N 1.186 120.291 119.070 0.058 0.000 3.034 97 H HA 0.071 4.490 4.556 -0.228 0.000 0.324 97 H C -0.308 175.069 175.328 0.082 0.000 1.015 97 H CA 0.483 56.560 56.048 0.049 0.000 1.429 97 H CB -0.010 29.766 29.762 0.023 0.000 1.429 97 H HN 0.393 nan 8.280 nan 0.000 0.585 98 I N 6.693 127.026 120.570 -0.395 0.000 2.337 98 I HA 0.097 4.130 4.170 -0.228 0.000 0.291 98 I C 0.257 176.033 176.117 -0.569 0.000 1.046 98 I CA -0.275 60.873 61.300 -0.253 0.000 1.324 98 I CB 0.347 38.325 38.000 -0.037 0.000 1.409 98 I HN 0.485 nan 8.210 nan 0.000 0.494 99 K N 5.094 125.069 120.400 -0.708 0.000 2.110 99 K HA 0.459 4.642 4.320 -0.228 0.000 0.263 99 K C 0.850 177.278 176.600 -0.286 0.000 0.975 99 K CA -0.523 55.380 56.287 -0.639 0.000 0.895 99 K CB 1.807 33.747 32.500 -0.934 0.000 1.060 99 K HN 0.649 nan 8.250 nan 0.000 0.448 100 A N 2.347 125.114 122.820 -0.089 0.000 1.978 100 A HA -0.220 3.964 4.320 -0.228 0.000 0.220 100 A C 1.872 179.558 177.584 0.170 0.000 1.170 100 A CA 1.512 53.593 52.037 0.074 0.000 0.636 100 A CB -0.330 18.648 19.000 -0.036 0.000 0.810 100 A HN 0.744 nan 8.150 nan 0.000 0.448 101 Q N -1.189 118.615 119.800 0.006 0.000 2.226 101 Q HA -0.147 4.057 4.340 -0.228 0.000 0.204 101 Q C 1.517 177.656 176.000 0.232 0.000 0.975 101 Q CA 1.368 57.219 55.803 0.080 0.000 0.866 101 Q CB -0.522 28.232 28.738 0.028 0.000 0.915 101 Q HN 0.805 nan 8.270 nan 0.000 0.440 102 Y N -1.292 119.080 120.300 0.120 0.000 2.421 102 Y HA -0.098 4.319 4.550 -0.222 0.000 0.292 102 Y C 1.493 177.370 175.900 -0.037 0.000 1.136 102 Y CA -0.002 58.108 58.100 0.017 0.000 1.255 102 Y CB -0.612 37.773 38.460 -0.125 0.000 0.991 102 Y HN 0.142 nan 8.280 nan 0.000 0.552 103 F N 0.239 120.311 119.950 0.204 0.000 2.234 103 F HA -0.126 4.271 4.527 -0.217 0.000 0.299 103 F C 2.377 178.309 175.800 0.220 0.000 1.087 103 F CA 1.449 59.555 58.000 0.176 0.000 1.340 103 F CB -0.389 38.672 39.000 0.101 0.000 1.031 103 F HN 0.077 nan 8.300 nan 0.000 0.500 104 E N 1.019 121.418 120.200 0.331 0.000 2.028 104 E HA -0.167 4.047 4.350 -0.228 0.000 0.191 104 E C -0.595 176.089 176.600 0.141 0.000 0.988 104 E CA 1.394 57.941 56.400 0.244 0.000 0.799 104 E CB -1.021 28.794 29.700 0.191 0.000 0.755 104 E HN 0.120 nan 8.360 nan 0.000 0.447 105 P HA -0.137 nan 4.420 nan 0.000 0.220 105 P C 1.554 178.842 177.300 -0.020 0.000 1.148 105 P CA 0.740 63.912 63.100 0.120 0.000 0.803 105 P CB -0.055 31.706 31.700 0.102 0.000 0.782 106 L N 0.386 121.437 121.223 -0.286 0.000 2.093 106 L HA 0.044 4.247 4.340 -0.228 0.000 0.208 106 L C 2.381 178.978 176.870 -0.455 0.000 1.085 106 L CA 2.196 56.623 54.840 -0.688 0.000 0.755 106 L CB -1.657 39.974 42.059 -0.714 0.000 0.904 106 L HN -0.042 nan 8.230 nan 0.000 0.435 107 G N -0.957 107.555 108.800 -0.481 0.000 2.418 107 G HA2 -0.263 3.560 3.960 -0.228 0.000 0.217 107 G HA3 -0.263 3.560 3.960 -0.228 0.000 0.217 107 G C 1.603 176.245 174.900 -0.431 0.000 1.158 107 G CA 0.825 45.346 45.100 -0.966 0.000 0.771 107 G HN 0.625 nan 8.290 nan 0.000 0.545 108 A N 0.753 123.465 122.820 -0.180 0.000 1.902 108 A HA 0.024 4.207 4.320 -0.228 0.000 0.217 108 A C 2.711 180.263 177.584 -0.054 0.000 1.181 108 A CA 2.248 54.247 52.037 -0.063 0.000 0.623 108 A CB -0.591 18.432 19.000 0.038 0.000 0.818 108 A HN 0.315 nan 8.150 nan 0.000 0.443 109 S N -0.491 115.178 115.700 -0.051 0.000 2.368 109 S HA -0.135 4.198 4.470 -0.228 0.000 0.225 109 S C 1.871 176.426 174.600 -0.074 0.000 1.030 109 S CA 1.418 59.612 58.200 -0.010 0.000 0.999 109 S CB -0.440 62.776 63.200 0.027 0.000 0.844 109 S HN 0.516 nan 8.310 nan 0.000 0.459 110 L N 1.367 122.481 121.223 -0.181 0.000 1.994 110 L HA 0.004 4.207 4.340 -0.228 0.000 0.208 110 L C 1.930 178.698 176.870 -0.169 0.000 1.071 110 L CA 1.577 56.307 54.840 -0.182 0.000 0.745 110 L CB -0.592 41.305 42.059 -0.269 0.000 0.892 110 L HN 0.159 nan 8.230 nan 0.000 0.431 111 L N -0.653 120.465 121.223 -0.174 0.000 2.131 111 L HA -0.155 4.048 4.340 -0.228 0.000 0.210 111 L C 2.534 179.337 176.870 -0.112 0.000 1.092 111 L CA 1.630 56.387 54.840 -0.139 0.000 0.759 111 L CB -0.836 41.179 42.059 -0.074 0.000 0.903 111 L HN 0.249 nan 8.230 nan 0.000 0.435 112 S N -0.851 114.809 115.700 -0.066 0.000 2.371 112 S HA -0.097 4.237 4.470 -0.228 0.000 0.224 112 S C 2.174 176.790 174.600 0.027 0.000 1.029 112 S CA 0.976 59.151 58.200 -0.042 0.000 0.978 112 S CB -0.319 62.912 63.200 0.053 0.000 0.833 112 S HN 0.504 nan 8.310 nan 0.000 0.466 113 A N 1.431 124.282 122.820 0.051 0.000 1.969 113 A HA -0.007 4.176 4.320 -0.228 0.000 0.218 113 A C 2.104 179.681 177.584 -0.012 0.000 1.169 113 A CA 1.208 53.291 52.037 0.075 0.000 0.635 113 A CB -0.570 18.433 19.000 0.005 0.000 0.810 113 A HN 0.459 nan 8.150 nan 0.000 0.445 114 M N -1.163 118.371 119.600 -0.110 0.000 2.117 114 M HA -0.168 4.176 4.480 -0.228 0.000 0.262 114 M C 2.179 178.396 176.300 -0.138 0.000 1.065 114 M CA 1.978 57.173 55.300 -0.175 0.000 1.114 114 M CB -0.334 32.070 32.600 -0.327 0.000 1.361 114 M HN 0.630 nan 8.290 nan 0.000 0.408 115 E N -0.216 119.894 120.200 -0.150 0.000 2.110 115 E HA -0.218 3.995 4.350 -0.228 0.000 0.193 115 E C 1.609 178.107 176.600 -0.169 0.000 0.988 115 E CA 1.437 57.735 56.400 -0.171 0.000 0.804 115 E CB -0.000 29.565 29.700 -0.224 0.000 0.745 115 E HN 0.588 nan 8.360 nan 0.000 0.458 116 H N -0.630 118.406 119.070 -0.057 0.000 2.421 116 H HA -0.072 4.347 4.556 -0.228 0.000 0.298 116 H C 2.193 177.488 175.328 -0.055 0.000 1.087 116 H CA 1.716 57.735 56.048 -0.049 0.000 1.330 116 H CB 0.087 29.822 29.762 -0.046 0.000 1.388 116 H HN 0.039 nan 8.280 nan 0.000 0.526 117 R N 1.021 121.536 120.500 0.025 0.000 2.057 117 R HA -0.020 4.183 4.340 -0.228 0.000 0.224 117 R C 2.057 178.334 176.300 -0.037 0.000 1.136 117 R CA 1.379 57.468 56.100 -0.020 0.000 0.968 117 R CB -0.003 30.261 30.300 -0.060 0.000 0.863 117 R HN 0.486 nan 8.270 nan 0.000 0.433 118 I N -1.609 118.929 120.570 -0.054 0.000 3.578 118 I HA 0.323 4.356 4.170 -0.228 0.000 0.295 118 I C 1.076 177.173 176.117 -0.033 0.000 1.280 118 I CA 0.489 61.762 61.300 -0.045 0.000 1.347 118 I CB -0.071 37.902 38.000 -0.045 0.000 1.051 118 I HN 0.377 nan 8.210 nan 0.000 0.460 119 G N 2.051 110.827 108.800 -0.041 0.000 2.651 119 G HA2 -0.417 3.406 3.960 -0.228 0.000 0.315 119 G HA3 -0.417 3.406 3.960 -0.228 0.000 0.315 119 G C 0.995 175.878 174.900 -0.028 0.000 1.258 119 G CA 0.529 45.608 45.100 -0.036 0.000 1.002 119 G HN 0.604 nan 8.290 nan 0.000 0.551 120 G N -0.141 108.651 108.800 -0.014 0.000 2.501 120 G HA2 -0.098 3.725 3.960 -0.228 0.000 0.220 120 G HA3 -0.098 3.725 3.960 -0.228 0.000 0.220 120 G C 1.576 176.479 174.900 0.006 0.000 1.114 120 G CA 1.684 46.782 45.100 -0.005 0.000 0.757 120 G HN 0.754 nan 8.290 nan 0.000 0.559 121 K N -0.899 119.505 120.400 0.008 0.000 2.365 121 K HA 0.068 4.251 4.320 -0.228 0.000 0.199 121 K C 1.115 177.742 176.600 0.046 0.000 1.045 121 K CA 0.195 56.499 56.287 0.027 0.000 0.962 121 K CB 0.015 32.532 32.500 0.027 0.000 0.759 121 K HN 0.309 nan 8.250 nan 0.000 0.469 122 M N 2.971 122.587 119.600 0.027 0.000 3.422 122 M HA 0.032 4.375 4.480 -0.228 0.000 0.248 122 M C -0.175 176.148 176.300 0.038 0.000 1.433 122 M CA -0.204 55.120 55.300 0.041 0.000 1.592 122 M CB -0.692 31.905 32.600 -0.006 0.000 1.078 122 M HN 0.111 nan 8.290 nan 0.000 0.578 123 N N 0.185 118.917 118.700 0.053 0.000 2.443 123 N HA 0.450 5.053 4.740 -0.228 0.000 0.294 123 N C 0.953 176.494 175.510 0.050 0.000 1.289 123 N CA -0.207 52.867 53.050 0.040 0.000 0.966 123 N CB 0.315 38.824 38.487 0.035 0.000 1.122 123 N HN 0.348 nan 8.380 nan 0.000 0.569 124 A N -0.148 122.695 122.820 0.039 0.000 1.883 124 A HA -0.129 4.054 4.320 -0.228 0.000 0.217 124 A C 2.339 179.953 177.584 0.050 0.000 1.186 124 A CA 2.139 54.200 52.037 0.040 0.000 0.624 124 A CB -1.512 17.506 19.000 0.029 0.000 0.822 124 A HN 0.791 nan 8.150 nan 0.000 0.444 125 A N -0.446 122.402 122.820 0.048 0.000 1.930 125 A HA 0.230 4.413 4.320 -0.228 0.000 0.217 125 A C 2.471 180.097 177.584 0.070 0.000 1.175 125 A CA 1.921 53.986 52.037 0.046 0.000 0.627 125 A CB -0.879 18.142 19.000 0.035 0.000 0.815 125 A HN 1.021 nan 8.150 nan 0.000 0.443 126 A N -0.166 122.718 122.820 0.107 0.000 1.898 126 A HA -0.098 4.085 4.320 -0.228 0.000 0.216 126 A C 2.108 179.840 177.584 0.247 0.000 1.181 126 A CA 1.614 53.773 52.037 0.204 0.000 0.620 126 A CB -0.365 18.776 19.000 0.234 0.000 0.819 126 A HN 0.503 nan 8.150 nan 0.000 0.442 127 K N -0.453 120.047 120.400 0.166 0.000 2.057 127 K HA -0.193 3.990 4.320 -0.228 0.000 0.207 127 K C 1.837 178.527 176.600 0.150 0.000 1.049 127 K CA 1.650 58.031 56.287 0.156 0.000 0.931 127 K CB -0.248 32.304 32.500 0.088 0.000 0.714 127 K HN 0.645 nan 8.250 nan 0.000 0.440 128 D N 0.598 121.060 120.400 0.103 0.000 2.097 128 D HA -0.155 4.348 4.640 -0.228 0.000 0.195 128 D C 1.796 178.135 176.300 0.066 0.000 0.989 128 D CA 1.498 55.543 54.000 0.074 0.000 0.827 128 D CB 0.052 40.879 40.800 0.045 0.000 0.966 128 D HN 0.172 nan 8.370 nan 0.000 0.456 129 A N -0.425 122.420 122.820 0.041 0.000 1.898 129 A HA -0.081 4.102 4.320 -0.228 0.000 0.216 129 A C 2.132 179.672 177.584 -0.074 0.000 1.181 129 A CA 1.227 53.229 52.037 -0.058 0.000 0.620 129 A CB -1.393 17.525 19.000 -0.136 0.000 0.819 129 A HN 0.544 nan 8.150 nan 0.000 0.442 130 W N -0.339 120.997 121.300 0.060 0.000 2.402 130 W HA 0.041 4.564 4.660 -0.227 0.000 0.286 130 W C 2.690 179.270 176.519 0.100 0.000 1.221 130 W CA 1.052 58.446 57.345 0.081 0.000 1.257 130 W CB 0.046 29.554 29.460 0.080 0.000 1.120 130 W HN 0.407 nan 8.180 nan 0.000 0.551 131 A N 0.312 123.304 122.820 0.287 0.000 1.902 131 A HA -0.104 4.079 4.320 -0.228 0.000 0.217 131 A C 2.040 179.741 177.584 0.195 0.000 1.181 131 A CA 2.228 54.403 52.037 0.229 0.000 0.623 131 A CB -1.239 17.852 19.000 0.153 0.000 0.818 131 A HN 0.185 nan 8.150 nan 0.000 0.443 132 A N -0.216 122.669 122.820 0.109 0.000 1.898 132 A HA 0.199 4.383 4.320 -0.228 0.000 0.216 132 A C 2.500 180.097 177.584 0.021 0.000 1.181 132 A CA 2.003 54.066 52.037 0.043 0.000 0.620 132 A CB -0.982 18.018 19.000 0.000 0.000 0.819 132 A HN 1.024 nan 8.150 nan 0.000 0.442 133 A N -1.542 121.278 122.820 -0.001 0.000 1.902 133 A HA -0.113 4.071 4.320 -0.228 0.000 0.217 133 A C 2.155 179.796 177.584 0.096 0.000 1.181 133 A CA 1.647 53.660 52.037 -0.040 0.000 0.623 133 A CB -0.820 18.029 19.000 -0.250 0.000 0.818 133 A HN 0.717 nan 8.150 nan 0.000 0.443 134 Y N 0.641 121.022 120.300 0.136 0.000 2.224 134 Y HA -0.057 4.354 4.550 -0.232 0.000 0.289 134 Y C 2.598 178.539 175.900 0.069 0.000 1.146 134 Y CA 1.071 59.256 58.100 0.142 0.000 1.182 134 Y CB -0.431 38.138 38.460 0.182 0.000 0.983 134 Y HN 0.311 nan 8.280 nan 0.000 0.524 135 A N 0.005 122.838 122.820 0.021 0.000 1.902 135 A HA -0.199 3.984 4.320 -0.228 0.000 0.217 135 A C 1.857 179.352 177.584 -0.148 0.000 1.181 135 A CA 2.129 54.126 52.037 -0.066 0.000 0.623 135 A CB -0.825 18.189 19.000 0.024 0.000 0.818 135 A HN 0.513 nan 8.150 nan 0.000 0.443 136 D N -0.287 120.043 120.400 -0.116 0.000 2.123 136 D HA -0.051 4.453 4.640 -0.228 0.000 0.200 136 D C 1.832 178.033 176.300 -0.166 0.000 0.976 136 D CA 1.017 54.943 54.000 -0.123 0.000 0.831 136 D CB -0.224 40.520 40.800 -0.092 0.000 0.974 136 D HN 0.498 nan 8.370 nan 0.000 0.469 137 I N 0.650 121.109 120.570 -0.185 0.000 2.163 137 I HA -0.244 3.790 4.170 -0.228 0.000 0.240 137 I C 2.446 178.388 176.117 -0.292 0.000 1.081 137 I CA 1.184 62.370 61.300 -0.191 0.000 1.353 137 I CB -0.270 37.663 38.000 -0.111 0.000 1.054 137 I HN 0.020 nan 8.210 nan 0.000 0.407 138 S N 0.895 116.295 115.700 -0.500 0.000 2.368 138 S HA -0.115 4.218 4.470 -0.228 0.000 0.225 138 S C 2.191 176.492 174.600 -0.498 0.000 1.030 138 S CA 1.135 58.992 58.200 -0.571 0.000 0.999 138 S CB -1.292 61.414 63.200 -0.823 0.000 0.844 138 S HN 0.470 nan 8.310 nan 0.000 0.459 139 G N 1.362 109.942 108.800 -0.367 0.000 2.422 139 G HA2 0.074 3.897 3.960 -0.228 0.000 0.218 139 G HA3 0.074 3.897 3.960 -0.228 0.000 0.218 139 G C 1.673 176.421 174.900 -0.254 0.000 1.146 139 G CA 0.854 45.786 45.100 -0.281 0.000 0.769 139 G HN 0.814 nan 8.290 nan 0.000 0.547 140 A N 0.332 123.017 122.820 -0.224 0.000 1.897 140 A HA 0.180 4.363 4.320 -0.228 0.000 0.215 140 A C 2.352 179.815 177.584 -0.201 0.000 1.181 140 A CA 1.287 53.218 52.037 -0.176 0.000 0.620 140 A CB -0.394 18.524 19.000 -0.137 0.000 0.821 140 A HN 0.385 nan 8.150 nan 0.000 0.443 141 L N -0.362 120.706 121.223 -0.259 0.000 2.017 141 L HA -0.151 4.052 4.340 -0.228 0.000 0.208 141 L C 2.351 179.019 176.870 -0.336 0.000 1.073 141 L CA 1.583 56.257 54.840 -0.276 0.000 0.745 141 L CB -0.262 41.608 42.059 -0.316 0.000 0.894 141 L HN 0.423 nan 8.230 nan 0.000 0.432 142 I N -0.397 119.886 120.570 -0.479 0.000 2.264 142 I HA -0.322 3.711 4.170 -0.228 0.000 0.248 142 I C 2.778 178.748 176.117 -0.245 0.000 1.111 142 I CA 1.435 62.469 61.300 -0.444 0.000 1.382 142 I CB -0.425 37.259 38.000 -0.527 0.000 1.060 142 I HN 0.454 nan 8.210 nan 0.000 0.418 143 S N 0.956 116.531 115.700 -0.207 0.000 2.368 143 S HA -0.137 4.196 4.470 -0.228 0.000 0.225 143 S C 2.182 176.714 174.600 -0.114 0.000 1.030 143 S CA 1.278 59.395 58.200 -0.138 0.000 0.999 143 S CB -1.206 61.921 63.200 -0.121 0.000 0.844 143 S HN 0.474 nan 8.310 nan 0.000 0.459 144 G N 1.693 110.422 108.800 -0.118 0.000 2.404 144 G HA2 -0.077 3.746 3.960 -0.228 0.000 0.215 144 G HA3 -0.077 3.746 3.960 -0.228 0.000 0.215 144 G C 1.389 176.243 174.900 -0.077 0.000 1.174 144 G CA 0.904 45.952 45.100 -0.087 0.000 0.780 144 G HN 0.495 nan 8.290 nan 0.000 0.537 145 L N 0.429 121.594 121.223 -0.097 0.000 2.079 145 L HA -0.036 4.168 4.340 -0.228 0.000 0.210 145 L C 2.510 179.351 176.870 -0.048 0.000 1.081 145 L CA 1.870 56.670 54.840 -0.066 0.000 0.752 145 L CB -0.409 41.597 42.059 -0.088 0.000 0.896 145 L HN 0.321 nan 8.230 nan 0.000 0.433 146 Q N -0.794 118.968 119.800 -0.064 0.000 2.360 146 Q HA 0.105 4.309 4.340 -0.228 0.000 0.202 146 Q C 0.999 176.979 176.000 -0.033 0.000 0.915 146 Q CA 0.373 56.152 55.803 -0.039 0.000 0.943 146 Q CB 0.097 28.805 28.738 -0.051 0.000 1.064 146 Q HN 0.679 nan 8.270 nan 0.000 0.511 147 S N 0.000 115.676 115.700 -0.041 0.000 2.498 147 S HA 0.000 4.333 4.470 -0.228 0.000 0.327 147 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 147 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517