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 2ww9_1_L DATA FIRST_RESID 1 DATA SEQUENCE MAKQSLDVSS DRRKARKAYF TAPSSQRRVL LSAPLSKELR AQYGIKALPI DATA SEQUENCE RRDDEVLVVR GSKKGQEGKI SSVYRLKFAV QVDKVTKEKV NGASVPINLH DATA SEQUENCE PSKLVITKLH LDKDRKALIQ RKGGKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 A N 1.929 124.722 122.820 -0.044 0.000 2.425 2 A HA 0.410 4.730 4.320 -0.000 0.000 0.242 2 A C -0.312 177.258 177.584 -0.024 0.000 1.077 2 A CA 0.209 52.226 52.037 -0.033 0.000 0.781 2 A CB 0.202 19.183 19.000 -0.032 0.000 1.020 2 A HN 0.423 nan 8.150 nan 0.000 0.494 3 K N 0.781 121.170 120.400 -0.018 0.000 2.118 3 K HA 0.238 4.558 4.320 -0.000 0.000 0.267 3 K C 0.402 176.995 176.600 -0.011 0.000 0.991 3 K CA -0.372 55.907 56.287 -0.014 0.000 0.916 3 K CB 0.599 33.092 32.500 -0.011 0.000 1.041 3 K HN 0.894 nan 8.250 nan 0.000 0.455 4 Q N 1.068 120.863 119.800 -0.009 0.000 2.394 4 Q HA 0.217 4.557 4.340 -0.000 0.000 0.248 4 Q C -0.735 175.262 176.000 -0.005 0.000 0.992 4 Q CA -0.364 55.435 55.803 -0.007 0.000 0.888 4 Q CB 1.352 30.087 28.738 -0.006 0.000 1.257 4 Q HN 0.329 nan 8.270 nan 0.000 0.462 5 S N 1.151 116.849 115.700 -0.003 0.000 2.550 5 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 5 S C -1.009 173.590 174.600 -0.001 0.000 1.145 5 S CA -0.527 57.671 58.200 -0.002 0.000 0.852 5 S CB 1.686 64.885 63.200 -0.002 0.000 1.119 5 S HN 0.756 nan 8.310 nan 0.000 0.465 6 L N 3.180 124.403 121.223 -0.000 0.000 1.383 6 L HA 0.542 4.882 4.340 -0.000 0.000 0.087 6 L C -0.641 176.231 176.870 0.002 0.000 1.492 6 L CA 0.610 55.451 54.840 0.001 0.000 1.115 6 L CB -0.510 41.550 42.059 0.001 0.000 2.265 6 L HN 0.711 nan 8.230 nan 0.000 0.448 7 D N 0.701 121.103 120.400 0.003 0.000 2.383 7 D HA 0.363 5.003 4.640 -0.000 0.000 0.252 7 D C -0.216 176.087 176.300 0.004 0.000 1.166 7 D CA 0.278 54.281 54.000 0.005 0.000 0.879 7 D CB 0.986 41.790 40.800 0.006 0.000 1.164 7 D HN 0.113 nan 8.370 nan 0.000 0.462 8 V N 3.508 123.424 119.914 0.005 0.000 2.370 8 V HA 0.204 4.324 4.120 -0.000 0.000 0.279 8 V C 0.136 176.233 176.094 0.007 0.000 1.280 8 V CA -0.549 61.754 62.300 0.005 0.000 1.392 8 V CB 0.087 31.912 31.823 0.004 0.000 1.464 8 V HN 0.491 nan 8.190 nan 0.000 0.525 9 S N 1.061 116.766 115.700 0.007 0.000 2.411 9 S HA 0.218 4.688 4.470 -0.000 0.000 0.294 9 S C 1.404 176.009 174.600 0.008 0.000 1.115 9 S CA 0.022 58.228 58.200 0.010 0.000 1.071 9 S CB 1.512 64.720 63.200 0.014 0.000 0.967 9 S HN 0.676 nan 8.310 nan 0.000 0.488 10 S N 2.596 118.302 115.700 0.010 0.000 2.392 10 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 10 S C 0.479 175.085 174.600 0.010 0.000 1.041 10 S CA 1.832 60.038 58.200 0.009 0.000 1.100 10 S CB -0.073 63.134 63.200 0.011 0.000 1.029 10 S HN 0.903 nan 8.310 nan 0.000 0.424 11 D N -3.002 117.407 120.400 0.015 0.000 3.088 11 D HA 0.104 4.744 4.640 -0.000 0.000 0.275 11 D C -0.334 175.985 176.300 0.032 0.000 1.045 11 D CA -0.453 53.562 54.000 0.024 0.000 0.729 11 D CB 0.224 41.038 40.800 0.023 0.000 1.808 11 D HN 0.006 nan 8.370 nan 0.000 0.467 12 R N 1.339 121.868 120.500 0.049 0.000 2.275 12 R HA 0.240 4.580 4.340 -0.000 0.000 0.199 12 R C 1.940 178.295 176.300 0.093 0.000 0.989 12 R CA 1.228 57.374 56.100 0.077 0.000 1.016 12 R CB -0.089 30.267 30.300 0.093 0.000 0.918 12 R HN 0.388 nan 8.270 nan 0.000 0.473 13 R N -0.121 120.422 120.500 0.071 0.000 2.092 13 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 13 R C 1.485 177.821 176.300 0.060 0.000 1.119 13 R CA 1.478 57.622 56.100 0.073 0.000 0.970 13 R CB -0.015 30.315 30.300 0.049 0.000 0.864 13 R HN -0.067 nan 8.270 nan 0.000 0.440 14 K N 0.598 121.015 120.400 0.029 0.000 2.097 14 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 14 K C 1.664 178.241 176.600 -0.039 0.000 1.050 14 K CA 1.687 57.975 56.287 0.002 0.000 0.938 14 K CB -0.332 32.164 32.500 -0.007 0.000 0.718 14 K HN 0.231 nan 8.250 nan 0.000 0.442 15 A N 0.640 123.424 122.820 -0.060 0.000 1.930 15 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 15 A C 2.126 179.538 177.584 -0.285 0.000 1.175 15 A CA 1.444 53.342 52.037 -0.232 0.000 0.627 15 A CB -0.406 18.503 19.000 -0.151 0.000 0.815 15 A HN 0.330 nan 8.150 nan 0.000 0.443 16 R N -0.440 120.116 120.500 0.093 0.000 2.148 16 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 16 R C 2.015 178.488 176.300 0.290 0.000 1.103 16 R CA 1.360 57.686 56.100 0.376 0.000 0.983 16 R CB -0.163 30.378 30.300 0.401 0.000 0.874 16 R HN 0.496 nan 8.270 nan 0.000 0.451 17 K N 0.176 120.651 120.400 0.125 0.000 2.097 17 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 17 K C 2.058 178.703 176.600 0.074 0.000 1.050 17 K CA 1.355 57.702 56.287 0.100 0.000 0.938 17 K CB -0.048 32.484 32.500 0.052 0.000 0.718 17 K HN 0.117 nan 8.250 nan 0.000 0.442 18 A N 0.407 123.223 122.820 -0.006 0.000 1.898 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 18 A C 1.792 179.457 177.584 0.135 0.000 1.181 18 A CA 1.225 53.274 52.037 0.020 0.000 0.620 18 A CB -0.638 18.306 19.000 -0.092 0.000 0.819 18 A HN 0.222 nan 8.150 nan 0.000 0.442 19 Y N -1.894 118.415 120.300 0.015 0.000 2.200 19 Y HA -0.029 4.521 4.550 -0.000 0.000 0.290 19 Y C 1.774 177.322 175.900 -0.586 0.000 1.137 19 Y CA 1.169 59.032 58.100 -0.396 0.000 1.163 19 Y CB -0.468 37.539 38.460 -0.754 0.000 0.988 19 Y HN 0.372 nan 8.280 nan 0.000 0.518 20 F N -2.412 117.646 119.950 0.180 0.000 2.778 20 F HA 0.181 4.708 4.527 -0.000 0.000 0.314 20 F C 0.740 176.581 175.800 0.069 0.000 1.073 20 F CA -0.092 57.964 58.000 0.094 0.000 1.218 20 F CB 0.160 39.209 39.000 0.082 0.000 1.037 20 F HN -0.382 nan 8.300 nan 0.000 0.594 21 T N 0.720 115.410 114.554 0.228 0.000 2.922 21 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 21 T C 0.270 175.035 174.700 0.108 0.000 1.005 21 T CA 0.005 62.192 62.100 0.145 0.000 1.061 21 T CB 1.442 70.379 68.868 0.115 0.000 1.007 21 T HN 0.306 nan 8.240 nan 0.000 0.502 22 A N 2.051 124.921 122.820 0.082 0.000 3.241 22 A HA -0.017 4.303 4.320 -0.000 0.000 0.269 22 A C -2.350 175.273 177.584 0.064 0.000 1.343 22 A CA -1.035 51.041 52.037 0.065 0.000 0.742 22 A CB -2.527 16.509 19.000 0.060 0.000 1.041 22 A HN 0.581 nan 8.150 nan 0.000 0.450 23 P HA 0.057 nan 4.420 nan 0.000 0.275 23 P C 1.639 178.961 177.300 0.037 0.000 1.239 23 P CA 0.869 63.996 63.100 0.046 0.000 0.820 23 P CB 0.276 32.000 31.700 0.040 0.000 0.909 24 S N -0.321 115.396 115.700 0.030 0.000 2.565 24 S HA -0.270 4.200 4.470 -0.000 0.000 0.310 24 S C 1.454 176.063 174.600 0.014 0.000 1.244 24 S CA 2.440 60.652 58.200 0.020 0.000 1.170 24 S CB -1.184 62.022 63.200 0.010 0.000 1.179 24 S HN 0.569 nan 8.310 nan 0.000 0.441 25 S N 0.004 115.711 115.700 0.012 0.000 2.597 25 S HA 0.243 4.713 4.470 -0.000 0.000 0.224 25 S C 0.958 175.562 174.600 0.007 0.000 0.955 25 S CA -0.244 57.959 58.200 0.005 0.000 0.933 25 S CB 0.369 63.571 63.200 0.003 0.000 0.788 25 S HN 0.448 nan 8.310 nan 0.000 0.488 26 Q N 0.080 119.889 119.800 0.016 0.000 2.118 26 Q HA 0.267 4.606 4.340 -0.000 0.000 0.219 26 Q C 0.834 176.848 176.000 0.023 0.000 0.794 26 Q CA -0.170 55.642 55.803 0.014 0.000 1.035 26 Q CB 0.468 29.216 28.738 0.018 0.000 1.177 26 Q HN 0.122 nan 8.270 nan 0.000 0.478 27 R N 0.529 121.048 120.500 0.032 0.000 2.317 27 R HA 0.065 4.404 4.340 -0.000 0.000 0.208 27 R C 1.841 178.146 176.300 0.007 0.000 0.914 27 R CA 0.116 56.241 56.100 0.042 0.000 1.060 27 R CB -0.001 30.340 30.300 0.068 0.000 1.015 27 R HN 0.193 nan 8.270 nan 0.000 0.498 28 R N 1.243 121.740 120.500 -0.004 0.000 2.096 28 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 28 R C 1.344 177.626 176.300 -0.029 0.000 1.127 28 R CA 1.405 57.495 56.100 -0.017 0.000 0.968 28 R CB -0.469 29.822 30.300 -0.015 0.000 0.861 28 R HN -0.013 nan 8.270 nan 0.000 0.440 29 V N 1.582 121.478 119.914 -0.030 0.000 2.427 29 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 29 V C 2.286 178.334 176.094 -0.076 0.000 1.051 29 V CA 1.478 63.751 62.300 -0.045 0.000 1.048 29 V CB -0.325 31.474 31.823 -0.039 0.000 0.666 29 V HN 0.257 nan 8.190 nan 0.000 0.456 30 L N -0.745 120.424 121.223 -0.090 0.000 2.628 30 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 30 L C 1.290 178.065 176.870 -0.158 0.000 1.137 30 L CA 0.253 54.986 54.840 -0.179 0.000 0.909 30 L CB 0.080 42.002 42.059 -0.228 0.000 1.137 30 L HN 0.278 nan 8.230 nan 0.000 0.470 31 L N -0.589 120.584 121.223 -0.083 0.000 2.857 31 L HA 0.199 4.538 4.340 -0.000 0.000 0.249 31 L C 0.833 177.667 176.870 -0.061 0.000 1.172 31 L CA -0.072 54.729 54.840 -0.065 0.000 0.980 31 L CB 0.422 42.459 42.059 -0.037 0.000 1.299 31 L HN 0.201 nan 8.230 nan 0.000 0.535 32 S N 0.311 115.971 115.700 -0.065 0.000 2.586 32 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 32 S C -0.152 174.423 174.600 -0.042 0.000 1.281 32 S CA -0.480 57.692 58.200 -0.046 0.000 1.035 32 S CB 2.438 65.615 63.200 -0.039 0.000 0.962 32 S HN 0.158 nan 8.310 nan 0.000 0.512 33 A N 2.782 125.588 122.820 -0.022 0.000 2.449 33 A HA 0.810 5.130 4.320 -0.000 0.000 0.302 33 A C -2.931 174.653 177.584 -0.000 0.000 1.048 33 A CA -2.143 49.889 52.037 -0.008 0.000 0.708 33 A CB 0.968 19.967 19.000 -0.002 0.000 1.274 33 A HN 0.700 nan 8.150 nan 0.000 0.410 34 P HA 0.127 nan 4.420 nan 0.000 0.265 34 P C -0.253 177.057 177.300 0.017 0.000 1.187 34 P CA 0.348 63.454 63.100 0.010 0.000 0.766 34 P CB 0.460 32.166 31.700 0.010 0.000 0.820 35 L N 1.473 122.710 121.223 0.024 0.000 2.479 35 L HA 0.115 4.455 4.340 -0.000 0.000 0.248 35 L C 2.024 178.911 176.870 0.029 0.000 1.205 35 L CA -0.241 54.620 54.840 0.035 0.000 0.817 35 L CB 0.092 42.183 42.059 0.055 0.000 1.162 35 L HN 0.523 nan 8.230 nan 0.000 0.486 36 S N 0.469 116.188 115.700 0.032 0.000 2.121 36 S HA 0.126 4.596 4.470 -0.000 0.000 0.211 36 S C 0.604 175.214 174.600 0.017 0.000 1.316 36 S CA -0.055 58.158 58.200 0.022 0.000 1.061 36 S CB 0.152 63.364 63.200 0.021 0.000 0.831 36 S HN 0.694 nan 8.310 nan 0.000 0.419 37 K N -0.171 120.235 120.400 0.010 0.000 2.502 37 K HA 0.315 4.634 4.320 -0.000 0.000 0.211 37 K C 1.200 177.796 176.600 -0.006 0.000 1.259 37 K CA 0.252 56.541 56.287 0.003 0.000 0.983 37 K CB -0.094 32.406 32.500 -0.000 0.000 1.054 37 K HN 0.472 nan 8.250 nan 0.000 0.572 38 E N 1.370 121.565 120.200 -0.007 0.000 2.122 38 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 38 E C 1.410 177.987 176.600 -0.038 0.000 0.977 38 E CA 0.724 57.111 56.400 -0.022 0.000 0.820 38 E CB -0.071 29.618 29.700 -0.018 0.000 0.770 38 E HN 0.043 nan 8.360 nan 0.000 0.462 39 L N 0.063 121.284 121.223 -0.005 0.000 2.585 39 L HA 0.200 4.540 4.340 -0.000 0.000 0.226 39 L C 1.988 178.892 176.870 0.057 0.000 1.113 39 L CA 0.419 55.270 54.840 0.018 0.000 0.876 39 L CB 0.054 42.178 42.059 0.109 0.000 1.072 39 L HN -0.052 nan 8.230 nan 0.000 0.468 40 R N -0.113 120.408 120.500 0.034 0.000 2.073 40 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 40 R C 2.265 178.568 176.300 0.005 0.000 1.120 40 R CA 1.244 57.367 56.100 0.038 0.000 0.967 40 R CB -0.232 30.082 30.300 0.024 0.000 0.862 40 R HN 0.367 nan 8.270 nan 0.000 0.436 41 A N 0.558 123.358 122.820 -0.033 0.000 1.930 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 41 A C 2.011 179.527 177.584 -0.114 0.000 1.175 41 A CA 1.093 53.096 52.037 -0.056 0.000 0.627 41 A CB -0.371 18.595 19.000 -0.056 0.000 0.815 41 A HN 0.337 nan 8.150 nan 0.000 0.443 42 Q N -2.049 117.622 119.800 -0.215 0.000 2.084 42 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 42 Q C 0.919 176.553 176.000 -0.610 0.000 0.978 42 Q CA 1.863 57.387 55.803 -0.466 0.000 0.844 42 Q CB -0.091 28.241 28.738 -0.677 0.000 0.898 42 Q HN 0.782 nan 8.270 nan 0.000 0.426 43 Y N -2.357 117.942 120.300 -0.002 0.000 2.453 43 Y HA 0.348 4.898 4.550 -0.000 0.000 0.247 43 Y C 1.200 177.099 175.900 -0.002 0.000 1.124 43 Y CA 0.191 58.290 58.100 -0.002 0.000 1.243 43 Y CB 1.230 39.690 38.460 -0.001 0.000 1.213 43 Y HN 0.205 nan 8.280 nan 0.000 0.523 44 G N 0.652 109.501 108.800 0.081 0.000 2.162 44 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 44 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 44 G C 0.579 175.514 174.900 0.059 0.000 0.976 44 G CA 0.851 45.982 45.100 0.051 0.000 0.655 44 G HN 0.345 nan 8.290 nan 0.000 0.533 45 I N -1.546 119.075 120.570 0.085 0.000 6.716 45 I HA 0.562 4.732 4.170 -0.000 0.000 0.217 45 I C 1.601 177.744 176.117 0.044 0.000 0.799 45 I CA 0.519 61.855 61.300 0.061 0.000 2.008 45 I CB 0.312 38.350 38.000 0.064 0.000 1.333 45 I HN 0.097 nan 8.210 nan 0.000 0.480 46 K N -0.938 119.485 120.400 0.039 0.000 2.813 46 K HA 0.348 4.668 4.320 -0.000 0.000 0.172 46 K C -0.786 175.827 176.600 0.022 0.000 2.133 46 K CA 0.498 56.800 56.287 0.025 0.000 1.411 46 K CB 0.729 33.238 32.500 0.015 0.000 2.404 46 K HN 0.616 nan 8.250 nan 0.000 0.565 47 A N 0.729 123.559 122.820 0.017 0.000 2.602 47 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 47 A C -2.192 175.393 177.584 0.001 0.000 1.114 47 A CA -0.544 51.497 52.037 0.008 0.000 0.683 47 A CB 1.783 20.782 19.000 -0.002 0.000 1.281 47 A HN 0.084 nan 8.150 nan 0.000 0.416 48 L N 0.913 122.131 121.223 -0.008 0.000 2.482 48 L HA 0.660 5.000 4.340 -0.000 0.000 0.263 48 L C -2.603 174.251 176.870 -0.026 0.000 0.957 48 L CA -1.469 53.358 54.840 -0.021 0.000 0.836 48 L CB 2.549 44.594 42.059 -0.023 0.000 1.324 48 L HN 0.525 nan 8.230 nan 0.000 0.406 49 P HA 0.092 nan 4.420 nan 0.000 0.263 49 P C 0.031 177.309 177.300 -0.036 0.000 1.195 49 P CA 0.244 63.324 63.100 -0.034 0.000 0.762 49 P CB 0.408 32.088 31.700 -0.033 0.000 0.799 50 I N 2.766 123.313 120.570 -0.038 0.000 2.813 50 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 50 I C 1.478 177.565 176.117 -0.051 0.000 1.196 50 I CA 0.361 61.637 61.300 -0.041 0.000 1.421 50 I CB 0.200 38.175 38.000 -0.043 0.000 1.365 50 I HN 0.348 nan 8.210 nan 0.000 0.591 51 R N 4.189 124.656 120.500 -0.055 0.000 2.674 51 R HA 0.319 4.659 4.340 -0.000 0.000 0.266 51 R C 0.587 176.824 176.300 -0.104 0.000 1.016 51 R CA -0.431 55.621 56.100 -0.080 0.000 1.062 51 R CB 0.876 31.128 30.300 -0.081 0.000 1.142 51 R HN 0.442 nan 8.270 nan 0.000 0.517 52 R N 0.717 121.135 120.500 -0.137 0.000 2.320 52 R HA 0.081 4.421 4.340 -0.000 0.000 0.211 52 R C -0.568 175.638 176.300 -0.157 0.000 0.931 52 R CA 0.639 56.657 56.100 -0.136 0.000 1.071 52 R CB 0.348 30.568 30.300 -0.132 0.000 1.025 52 R HN 0.592 nan 8.270 nan 0.000 0.495 53 D N -0.586 119.691 120.400 -0.205 0.000 2.530 53 D HA 0.047 4.687 4.640 -0.000 0.000 0.253 53 D C -0.731 175.509 176.300 -0.099 0.000 1.338 53 D CA -0.158 53.700 54.000 -0.236 0.000 0.806 53 D CB 0.765 41.178 40.800 -0.645 0.000 1.160 53 D HN 0.053 nan 8.370 nan 0.000 0.514 54 D N 1.840 122.207 120.400 -0.055 0.000 2.372 54 D HA 0.177 4.817 4.640 -0.000 0.000 0.243 54 D C 0.468 176.768 176.300 0.001 0.000 1.121 54 D CA 0.509 54.513 54.000 0.007 0.000 0.898 54 D CB 1.381 42.182 40.800 0.001 0.000 1.202 54 D HN -0.001 nan 8.370 nan 0.000 0.428 55 E N 0.228 120.440 120.200 0.020 0.000 2.183 55 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 55 E C -0.872 175.738 176.600 0.015 0.000 0.919 55 E CA -0.908 55.501 56.400 0.016 0.000 0.781 55 E CB 2.243 31.957 29.700 0.024 0.000 1.140 55 E HN 0.054 nan 8.360 nan 0.000 0.402 56 V N 3.276 123.197 119.914 0.011 0.000 2.932 56 V HA 0.330 4.450 4.120 -0.000 0.000 0.307 56 V C -1.030 175.072 176.094 0.013 0.000 1.147 56 V CA -1.067 61.240 62.300 0.012 0.000 0.951 56 V CB 2.053 33.880 31.823 0.006 0.000 1.031 56 V HN 0.483 nan 8.190 nan 0.000 0.426 57 L N 3.476 124.708 121.223 0.015 0.000 2.342 57 L HA 0.890 5.229 4.340 -0.000 0.000 0.271 57 L C -0.561 176.320 176.870 0.018 0.000 1.008 57 L CA -0.752 54.098 54.840 0.016 0.000 0.818 57 L CB 1.545 43.612 42.059 0.014 0.000 1.296 57 L HN 0.386 nan 8.230 nan 0.000 0.427 58 V N 3.631 123.556 119.914 0.019 0.000 2.607 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.289 58 V C 1.057 177.162 176.094 0.018 0.000 1.053 58 V CA -0.232 62.081 62.300 0.022 0.000 0.996 58 V CB 1.516 33.353 31.823 0.023 0.000 0.995 58 V HN 0.790 nan 8.190 nan 0.000 0.476 59 V N 3.238 123.163 119.914 0.018 0.000 3.251 59 V HA 0.272 4.392 4.120 -0.000 0.000 0.239 59 V C 0.626 176.726 176.094 0.009 0.000 1.332 59 V CA 0.189 62.497 62.300 0.013 0.000 1.224 59 V CB 0.371 32.201 31.823 0.013 0.000 1.004 59 V HN 0.752 nan 8.190 nan 0.000 0.464 60 R N 1.139 121.645 120.500 0.010 0.000 2.494 60 R HA 0.671 5.011 4.340 -0.000 0.000 0.284 60 R C -0.077 176.223 176.300 0.001 0.000 1.525 60 R CA 0.424 56.524 56.100 0.000 0.000 1.460 60 R CB 1.311 31.604 30.300 -0.011 0.000 1.134 60 R HN 0.441 nan 8.270 nan 0.000 0.592 61 G N -0.474 108.329 108.800 0.005 0.000 2.772 61 G HA2 0.144 4.104 3.960 -0.000 0.000 0.284 61 G HA3 0.144 4.104 3.960 -0.000 0.000 0.284 61 G C -0.056 174.848 174.900 0.006 0.000 1.217 61 G CA -0.263 44.841 45.100 0.007 0.000 0.831 61 G HN 0.153 nan 8.290 nan 0.000 0.523 62 S N -0.870 114.835 115.700 0.009 0.000 2.539 62 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 62 S C 0.292 174.898 174.600 0.010 0.000 0.987 62 S CA -0.053 58.151 58.200 0.008 0.000 0.929 62 S CB 0.310 63.514 63.200 0.008 0.000 0.832 62 S HN 0.240 nan 8.310 nan 0.000 0.492 63 K N 2.244 122.651 120.400 0.013 0.000 3.237 63 K HA 0.212 4.532 4.320 -0.000 0.000 0.197 63 K C 0.232 176.841 176.600 0.015 0.000 1.133 63 K CA -0.110 56.186 56.287 0.014 0.000 0.944 63 K CB 0.848 33.360 32.500 0.019 0.000 0.952 63 K HN 0.299 nan 8.250 nan 0.000 0.515 64 K N -0.119 120.288 120.400 0.012 0.000 2.446 64 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 64 K C 0.195 176.802 176.600 0.011 0.000 1.027 64 K CA -0.134 56.160 56.287 0.011 0.000 1.166 64 K CB 0.228 32.732 32.500 0.008 0.000 0.869 64 K HN 0.200 nan 8.250 nan 0.000 0.504 65 G N 1.814 110.620 108.800 0.011 0.000 5.072 65 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 65 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 65 G C -1.211 173.695 174.900 0.011 0.000 0.804 65 G CA -0.656 44.450 45.100 0.010 0.000 0.619 65 G HN 0.337 nan 8.290 nan 0.000 0.427 66 Q N -0.270 119.538 119.800 0.013 0.000 2.356 66 Q HA 0.675 5.014 4.340 -0.000 0.000 0.270 66 Q C -0.876 175.132 176.000 0.013 0.000 1.058 66 Q CA -0.919 54.892 55.803 0.012 0.000 0.802 66 Q CB 2.374 31.120 28.738 0.013 0.000 1.303 66 Q HN 0.207 nan 8.270 nan 0.000 0.444 67 E N 0.552 120.759 120.200 0.012 0.000 2.322 67 E HA 0.742 5.092 4.350 -0.000 0.000 0.257 67 E C -0.341 176.266 176.600 0.011 0.000 1.155 67 E CA -0.656 55.752 56.400 0.012 0.000 0.936 67 E CB 1.397 31.105 29.700 0.012 0.000 1.130 67 E HN 0.850 nan 8.360 nan 0.000 0.465 68 G N 0.758 109.564 108.800 0.011 0.000 2.368 68 G HA2 0.047 4.007 3.960 -0.000 0.000 0.301 68 G HA3 0.047 4.007 3.960 -0.000 0.000 0.301 68 G C -1.342 173.560 174.900 0.004 0.000 1.640 68 G CA -1.017 44.088 45.100 0.008 0.000 0.941 68 G HN 0.260 nan 8.290 nan 0.000 0.695 69 K N 0.202 120.602 120.400 0.001 0.000 2.414 69 K HA 0.263 4.583 4.320 -0.000 0.000 0.272 69 K C 0.423 177.012 176.600 -0.019 0.000 0.993 69 K CA 0.050 56.331 56.287 -0.010 0.000 0.964 69 K CB 1.057 33.549 32.500 -0.014 0.000 0.925 69 K HN 0.366 nan 8.250 nan 0.000 0.487 70 I N 2.809 123.359 120.570 -0.034 0.000 2.379 70 I HA -0.097 4.073 4.170 -0.000 0.000 0.290 70 I C 1.390 177.472 176.117 -0.059 0.000 1.063 70 I CA 0.151 61.425 61.300 -0.045 0.000 1.351 70 I CB 1.130 39.096 38.000 -0.056 0.000 1.410 70 I HN 0.772 nan 8.210 nan 0.000 0.505 71 S N 3.085 118.755 115.700 -0.049 0.000 2.446 71 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 71 S C 0.723 175.275 174.600 -0.081 0.000 1.016 71 S CA -0.095 58.077 58.200 -0.047 0.000 0.943 71 S CB 0.297 63.488 63.200 -0.016 0.000 0.786 71 S HN 0.606 nan 8.310 nan 0.000 0.508 72 S N -1.026 114.594 115.700 -0.133 0.000 2.578 72 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 72 S C -1.976 172.387 174.600 -0.394 0.000 1.145 72 S CA -0.287 57.744 58.200 -0.281 0.000 0.835 72 S CB 1.724 64.727 63.200 -0.329 0.000 1.104 72 S HN 0.717 nan 8.310 nan 0.000 0.458 73 V N 3.365 122.942 119.914 -0.561 0.000 2.932 73 V HA 0.728 4.848 4.120 -0.000 0.000 0.307 73 V C -2.356 173.357 176.094 -0.635 0.000 1.147 73 V CA -0.456 61.548 62.300 -0.494 0.000 0.951 73 V CB 1.924 33.627 31.823 -0.199 0.000 1.031 73 V HN 0.940 nan 8.190 nan 0.000 0.426 74 Y N 5.389 125.691 120.300 0.003 0.000 2.377 74 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 74 Y C 1.324 177.222 175.900 -0.002 0.000 1.011 74 Y CA -0.473 57.622 58.100 -0.009 0.000 1.093 74 Y CB 1.979 40.423 38.460 -0.026 0.000 1.201 74 Y HN 0.769 nan 8.280 nan 0.000 0.455 75 R N 0.740 121.311 120.500 0.118 0.000 2.075 75 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 75 R C 0.687 177.017 176.300 0.049 0.000 1.114 75 R CA 1.243 57.388 56.100 0.075 0.000 0.972 75 R CB -0.316 30.014 30.300 0.050 0.000 0.869 75 R HN 0.591 nan 8.270 nan 0.000 0.437 76 L N 1.040 122.277 121.223 0.024 0.000 2.217 76 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 76 L C 2.084 178.818 176.870 -0.226 0.000 1.107 76 L CA 1.673 56.468 54.840 -0.075 0.000 0.783 76 L CB -0.136 41.889 42.059 -0.057 0.000 0.919 76 L HN 0.179 nan 8.230 nan 0.000 0.442 77 K N -0.949 119.356 120.400 -0.158 0.000 2.360 77 K HA 0.072 4.392 4.320 -0.000 0.000 0.196 77 K C -0.060 176.363 176.600 -0.295 0.000 1.049 77 K CA -0.055 56.069 56.287 -0.272 0.000 1.049 77 K CB 0.475 32.918 32.500 -0.095 0.000 0.881 77 K HN 0.165 nan 8.250 nan 0.000 0.542 78 F N -0.900 119.073 119.950 0.038 0.000 3.004 78 F HA -0.293 4.234 4.527 -0.000 0.000 0.264 78 F C -0.697 175.091 175.800 -0.019 0.000 0.979 78 F CA 0.142 58.136 58.000 -0.011 0.000 0.896 78 F CB -2.686 36.278 39.000 -0.060 0.000 0.813 78 F HN -0.106 nan 8.300 nan 0.000 0.804 79 A N -0.398 122.568 122.820 0.244 0.000 2.515 79 A HA 0.871 5.191 4.320 -0.000 0.000 0.298 79 A C -0.922 176.768 177.584 0.176 0.000 1.059 79 A CA -0.548 51.619 52.037 0.216 0.000 0.698 79 A CB 1.995 21.129 19.000 0.224 0.000 1.289 79 A HN 0.759 nan 8.150 nan 0.000 0.404 80 V N 2.147 122.130 119.914 0.115 0.000 2.448 80 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 80 V C 0.076 176.212 176.094 0.070 0.000 1.025 80 V CA -0.444 61.880 62.300 0.041 0.000 0.859 80 V CB 1.561 33.397 31.823 0.020 0.000 0.988 80 V HN 0.959 nan 8.190 nan 0.000 0.431 81 Q N 3.033 122.860 119.800 0.046 0.000 2.243 81 Q HA 0.651 4.991 4.340 -0.000 0.000 0.252 81 Q C -1.450 174.560 176.000 0.017 0.000 0.909 81 Q CA -0.387 55.452 55.803 0.059 0.000 0.922 81 Q CB 1.940 30.732 28.738 0.089 0.000 1.215 81 Q HN 0.590 nan 8.270 nan 0.000 0.427 82 V N 3.314 123.242 119.914 0.024 0.000 2.555 82 V HA 0.174 4.294 4.120 -0.000 0.000 0.302 82 V C -0.788 175.314 176.094 0.014 0.000 1.038 82 V CA -0.779 61.529 62.300 0.012 0.000 0.887 82 V CB 1.877 33.710 31.823 0.016 0.000 0.991 82 V HN 0.848 nan 8.190 nan 0.000 0.434 83 D N 4.614 125.017 120.400 0.006 0.000 2.316 83 D HA 0.578 5.218 4.640 -0.000 0.000 0.245 83 D C -0.399 175.907 176.300 0.009 0.000 1.171 83 D CA -0.096 53.908 54.000 0.006 0.000 0.856 83 D CB 0.249 41.049 40.800 -0.001 0.000 1.090 83 D HN 0.695 nan 8.370 nan 0.000 0.476 84 K N 1.043 121.449 120.400 0.011 0.000 2.663 84 K HA 0.258 4.578 4.320 -0.000 0.000 0.267 84 K C -0.764 175.843 176.600 0.012 0.000 1.004 84 K CA -1.074 55.221 56.287 0.013 0.000 0.947 84 K CB 0.085 32.593 32.500 0.013 0.000 1.372 84 K HN 0.210 nan 8.250 nan 0.000 0.411 85 V N -0.134 119.788 119.914 0.013 0.000 3.319 85 V HA -0.212 3.908 4.120 -0.000 0.000 0.278 85 V C 0.751 176.856 176.094 0.018 0.000 1.349 85 V CA 1.259 63.567 62.300 0.014 0.000 1.385 85 V CB -1.982 29.849 31.823 0.014 0.000 0.773 85 V HN 1.288 nan 8.190 nan 0.000 0.376 86 T N 2.442 117.009 114.554 0.020 0.000 0.541 86 T HA -0.171 4.179 4.350 -0.000 0.000 0.774 86 T C -0.026 174.683 174.700 0.015 0.000 0.992 86 T CA 1.792 63.903 62.100 0.018 0.000 4.077 86 T CB -0.240 68.638 68.868 0.016 0.000 2.303 86 T HN 2.580 nan 8.240 nan 0.000 0.398 87 K N 1.160 121.567 120.400 0.012 0.000 2.426 87 K HA 0.278 4.598 4.320 -0.000 0.000 0.332 87 K C -0.946 175.659 176.600 0.008 0.000 1.275 87 K CA -0.150 56.143 56.287 0.010 0.000 1.121 87 K CB 0.564 33.069 32.500 0.010 0.000 1.395 87 K HN 0.740 nan 8.250 nan 0.000 0.468 88 E N 3.013 123.217 120.200 0.007 0.000 2.366 88 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 88 E C -0.825 175.778 176.600 0.005 0.000 1.051 88 E CA -0.294 56.110 56.400 0.006 0.000 0.884 88 E CB 1.113 30.817 29.700 0.006 0.000 1.006 88 E HN 0.363 nan 8.360 nan 0.000 0.417 89 K N 0.812 121.214 120.400 0.004 0.000 2.156 89 K HA 0.197 4.517 4.320 -0.000 0.000 0.250 89 K C 0.859 177.461 176.600 0.003 0.000 0.955 89 K CA -0.165 56.124 56.287 0.003 0.000 0.855 89 K CB 1.810 34.311 32.500 0.002 0.000 1.101 89 K HN 0.418 nan 8.250 nan 0.000 0.434 90 V N -0.226 119.689 119.914 0.002 0.000 2.970 90 V HA -0.096 4.024 4.120 -0.000 0.000 0.260 90 V C 0.955 177.050 176.094 0.002 0.000 1.100 90 V CA 1.605 63.907 62.300 0.002 0.000 1.122 90 V CB -0.657 31.168 31.823 0.002 0.000 0.721 90 V HN 0.817 nan 8.190 nan 0.000 0.483 91 N N 1.022 119.723 118.700 0.002 0.000 2.280 91 N HA 0.243 4.983 4.740 -0.000 0.000 0.192 91 N C 1.285 176.796 175.510 0.002 0.000 1.109 91 N CA 0.656 53.708 53.050 0.002 0.000 0.855 91 N CB 0.439 38.927 38.487 0.001 0.000 0.974 91 N HN 0.970 nan 8.380 nan 0.000 0.482 92 G N -0.923 107.879 108.800 0.003 0.000 2.140 92 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.211 92 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.211 92 G C -0.037 174.865 174.900 0.003 0.000 1.013 92 G CA -0.111 44.991 45.100 0.004 0.000 0.705 92 G HN 0.742 nan 8.290 nan 0.000 0.508 93 A N 0.055 122.877 122.820 0.003 0.000 2.354 93 A HA 0.819 5.139 4.320 -0.000 0.000 0.281 93 A C 0.564 178.150 177.584 0.003 0.000 1.174 93 A CA 0.745 52.784 52.037 0.002 0.000 0.828 93 A CB 0.747 19.748 19.000 0.001 0.000 1.099 93 A HN 1.060 nan 8.150 nan 0.000 0.516 94 S N 0.100 115.802 115.700 0.004 0.000 2.599 94 S HA 0.701 5.171 4.470 -0.000 0.000 0.287 94 S C -0.448 174.157 174.600 0.008 0.000 1.105 94 S CA -0.368 57.836 58.200 0.007 0.000 0.899 94 S CB 1.839 65.044 63.200 0.009 0.000 1.100 94 S HN 1.631 nan 8.310 nan 0.000 0.482 95 V N 0.711 120.632 119.914 0.011 0.000 2.680 95 V HA 0.673 4.792 4.120 -0.000 0.000 0.309 95 V C -2.656 173.450 176.094 0.021 0.000 1.052 95 V CA -1.985 60.322 62.300 0.012 0.000 0.908 95 V CB 1.481 33.310 31.823 0.010 0.000 1.001 95 V HN 0.608 nan 8.190 nan 0.000 0.431 96 P HA 0.351 nan 4.420 nan 0.000 0.209 96 P C -0.035 177.292 177.300 0.046 0.000 1.203 96 P CA 0.613 63.739 63.100 0.043 0.000 0.916 96 P CB -0.048 31.676 31.700 0.041 0.000 0.763 97 I N -0.858 119.736 120.570 0.041 0.000 8.102 97 I HA -0.191 3.978 4.170 -0.000 0.000 0.126 97 I C -0.397 175.758 176.117 0.064 0.000 1.850 97 I CA 0.134 61.461 61.300 0.044 0.000 2.038 97 I CB -1.072 36.950 38.000 0.036 0.000 3.769 97 I HN 0.242 nan 8.210 nan 0.000 0.169 98 N N 6.178 124.920 118.700 0.070 0.000 2.312 98 N HA 0.933 5.673 4.740 -0.000 0.000 0.296 98 N C -1.000 174.568 175.510 0.097 0.000 1.193 98 N CA -0.780 52.330 53.050 0.099 0.000 0.773 98 N CB 2.603 41.158 38.487 0.113 0.000 1.435 98 N HN 0.324 nan 8.380 nan 0.000 0.484 99 L N -0.184 121.111 121.223 0.120 0.000 2.510 99 L HA 0.391 4.731 4.340 -0.000 0.000 0.252 99 L C -1.032 175.949 176.870 0.185 0.000 1.091 99 L CA -0.771 54.145 54.840 0.128 0.000 0.888 99 L CB 2.496 44.611 42.059 0.093 0.000 1.507 99 L HN 0.495 nan 8.230 nan 0.000 0.407 100 H N 0.705 119.814 119.070 0.064 0.000 2.529 100 H HA 0.348 4.904 4.556 -0.000 0.000 0.348 100 H C -2.492 172.848 175.328 0.020 0.000 1.079 100 H CA -1.889 54.196 56.048 0.061 0.000 1.198 100 H CB 2.892 32.682 29.762 0.047 0.000 1.521 100 H HN 0.187 nan 8.280 nan 0.000 0.514 101 P HA -0.045 nan 4.420 nan 0.000 0.220 101 P C 0.756 178.082 177.300 0.042 0.000 1.148 101 P CA 1.007 64.086 63.100 -0.034 0.000 0.803 101 P CB 0.422 32.052 31.700 -0.116 0.000 0.782 102 S N -1.051 114.750 115.700 0.168 0.000 2.634 102 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 102 S C 1.023 175.707 174.600 0.141 0.000 0.952 102 S CA 0.284 58.574 58.200 0.151 0.000 0.930 102 S CB -0.333 62.974 63.200 0.179 0.000 0.780 102 S HN 0.251 nan 8.310 nan 0.000 0.498 103 K N 0.984 121.478 120.400 0.157 0.000 2.414 103 K HA 0.360 4.680 4.320 -0.000 0.000 0.204 103 K C -0.380 176.253 176.600 0.055 0.000 1.026 103 K CA 0.125 56.455 56.287 0.072 0.000 1.108 103 K CB 0.498 33.031 32.500 0.055 0.000 0.855 103 K HN 0.250 nan 8.250 nan 0.000 0.517 104 L N 0.022 121.277 121.223 0.053 0.000 2.303 104 L HA 0.610 4.950 4.340 -0.000 0.000 0.256 104 L C -0.735 176.151 176.870 0.025 0.000 1.034 104 L CA -1.418 53.443 54.840 0.036 0.000 0.832 104 L CB 2.220 44.299 42.059 0.033 0.000 1.403 104 L HN -0.340 nan 8.230 nan 0.000 0.419 105 V N 1.774 121.700 119.914 0.020 0.000 2.733 105 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 105 V C -0.403 175.701 176.094 0.017 0.000 1.084 105 V CA -0.561 61.749 62.300 0.017 0.000 0.905 105 V CB 2.350 34.183 31.823 0.016 0.000 1.010 105 V HN 0.601 nan 8.190 nan 0.000 0.424 106 I N 1.610 122.190 120.570 0.018 0.000 2.365 106 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 106 I C 0.929 177.062 176.117 0.026 0.000 1.004 106 I CA -0.037 61.275 61.300 0.019 0.000 1.311 106 I CB 1.790 39.800 38.000 0.017 0.000 1.401 106 I HN 0.768 nan 8.210 nan 0.000 0.491 107 T N 3.245 117.815 114.554 0.026 0.000 3.082 107 T HA 0.266 4.616 4.350 -0.000 0.000 0.235 107 T C 0.581 175.302 174.700 0.036 0.000 0.991 107 T CA 0.256 62.372 62.100 0.027 0.000 1.220 107 T CB -0.095 68.786 68.868 0.022 0.000 0.909 107 T HN 0.575 nan 8.240 nan 0.000 0.424 108 K N 0.801 121.224 120.400 0.039 0.000 2.270 108 K HA 0.726 5.046 4.320 -0.000 0.000 0.255 108 K C -1.065 175.571 176.600 0.060 0.000 0.936 108 K CA -0.432 55.884 56.287 0.048 0.000 0.809 108 K CB 2.333 34.858 32.500 0.043 0.000 1.131 108 K HN 0.219 nan 8.250 nan 0.000 0.427 109 L N 1.795 123.062 121.223 0.074 0.000 2.332 109 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 109 L C 0.824 177.758 176.870 0.106 0.000 1.016 109 L CA -0.735 54.155 54.840 0.083 0.000 0.809 109 L CB 1.279 43.384 42.059 0.077 0.000 1.280 109 L HN 0.780 nan 8.230 nan 0.000 0.447 110 H N 1.766 120.834 119.070 -0.005 0.000 2.784 110 H HA 0.185 4.741 4.556 -0.000 0.000 0.273 110 H C -0.258 175.056 175.328 -0.024 0.000 1.112 110 H CA -0.580 55.462 56.048 -0.009 0.000 1.162 110 H CB 0.578 30.331 29.762 -0.015 0.000 1.586 110 H HN 0.377 nan 8.280 nan 0.000 0.548 111 L N 0.807 122.047 121.223 0.029 0.000 2.499 111 L HA 0.218 4.558 4.340 -0.000 0.000 0.281 111 L C -0.235 176.600 176.870 -0.058 0.000 1.234 111 L CA 0.223 55.040 54.840 -0.039 0.000 0.839 111 L CB 0.404 42.366 42.059 -0.162 0.000 1.104 111 L HN -0.037 nan 8.230 nan 0.000 0.500 112 D N 0.955 121.323 120.400 -0.054 0.000 2.450 112 D HA 0.191 4.831 4.640 -0.000 0.000 0.238 112 D C 0.325 176.599 176.300 -0.043 0.000 1.020 112 D CA -0.616 53.368 54.000 -0.026 0.000 1.010 112 D CB 2.042 42.851 40.800 0.016 0.000 1.342 112 D HN 0.745 nan 8.370 nan 0.000 0.530 113 K N 0.223 120.608 120.400 -0.025 0.000 1.977 113 K HA -0.168 4.152 4.320 -0.000 0.000 0.218 113 K C 0.663 177.249 176.600 -0.024 0.000 1.051 113 K CA 1.636 57.910 56.287 -0.020 0.000 0.953 113 K CB 0.123 32.617 32.500 -0.011 0.000 0.727 113 K HN 0.307 nan 8.250 nan 0.000 0.445 114 D N -0.757 119.631 120.400 -0.020 0.000 2.369 114 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 114 D C 1.657 177.941 176.300 -0.027 0.000 1.077 114 D CA -0.008 53.980 54.000 -0.019 0.000 0.842 114 D CB 0.369 41.162 40.800 -0.011 0.000 0.947 114 D HN 0.262 nan 8.370 nan 0.000 0.509 115 R N 1.946 122.425 120.500 -0.035 0.000 2.066 115 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 115 R C 2.073 178.334 176.300 -0.066 0.000 1.131 115 R CA 1.449 57.523 56.100 -0.043 0.000 0.955 115 R CB 0.129 30.404 30.300 -0.042 0.000 0.851 115 R HN 0.054 nan 8.270 nan 0.000 0.432 116 K N -0.633 119.709 120.400 -0.096 0.000 2.296 116 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 116 K C 1.844 178.396 176.600 -0.081 0.000 1.048 116 K CA 1.100 57.302 56.287 -0.141 0.000 0.966 116 K CB -0.021 32.323 32.500 -0.260 0.000 0.754 116 K HN 0.143 nan 8.250 nan 0.000 0.466 117 A N 1.448 124.240 122.820 -0.047 0.000 1.872 117 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 117 A C 2.070 179.643 177.584 -0.018 0.000 1.187 117 A CA 0.947 52.972 52.037 -0.021 0.000 0.614 117 A CB -0.512 18.481 19.000 -0.012 0.000 0.826 117 A HN 0.222 nan 8.150 nan 0.000 0.442 118 L N -0.127 121.083 121.223 -0.022 0.000 2.093 118 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 118 L C 2.327 179.187 176.870 -0.017 0.000 1.085 118 L CA 1.381 56.211 54.840 -0.017 0.000 0.755 118 L CB -0.465 41.584 42.059 -0.017 0.000 0.904 118 L HN 0.386 nan 8.230 nan 0.000 0.435 119 I N -1.280 119.274 120.570 -0.027 0.000 2.315 119 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 119 I C 2.194 178.302 176.117 -0.015 0.000 1.117 119 I CA 1.153 62.437 61.300 -0.027 0.000 1.404 119 I CB -0.180 37.793 38.000 -0.044 0.000 1.071 119 I HN 0.360 nan 8.210 nan 0.000 0.419 120 Q N 0.761 120.554 119.800 -0.011 0.000 2.320 120 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 120 Q C 0.326 176.331 176.000 0.008 0.000 0.910 120 Q CA 0.039 55.846 55.803 0.007 0.000 0.946 120 Q CB 0.469 29.219 28.738 0.021 0.000 1.062 120 Q HN 0.222 nan 8.270 nan 0.000 0.503 121 R N 0.376 120.877 120.500 0.001 0.000 2.989 121 R HA 0.196 4.536 4.340 -0.000 0.000 0.340 121 R C -0.127 176.173 176.300 0.001 0.000 1.205 121 R CA -0.084 56.017 56.100 0.002 0.000 1.235 121 R CB 0.698 30.999 30.300 0.001 0.000 1.394 121 R HN 0.067 nan 8.270 nan 0.000 0.598 122 K N -1.197 119.204 120.400 0.002 0.000 3.530 122 K HA -0.146 4.174 4.320 -0.000 0.000 0.259 122 K C 0.689 177.289 176.600 0.000 0.000 0.878 122 K CA 1.190 57.478 56.287 0.002 0.000 1.137 122 K CB -1.190 31.311 32.500 0.002 0.000 1.247 122 K HN 0.604 nan 8.250 nan 0.000 0.641 123 G N -0.268 108.531 108.800 -0.002 0.000 2.556 123 G HA2 0.017 3.976 3.960 -0.000 0.000 0.283 123 G HA3 0.017 3.976 3.960 -0.000 0.000 0.283 123 G C 0.931 175.829 174.900 -0.003 0.000 1.177 123 G CA 1.772 46.870 45.100 -0.004 0.000 0.978 123 G HN 1.490 nan 8.290 nan 0.000 0.554 124 G N -0.786 108.013 108.800 -0.003 0.000 2.593 124 G HA2 0.297 4.257 3.960 -0.000 0.000 0.237 124 G HA3 0.297 4.257 3.960 -0.000 0.000 0.237 124 G C 0.418 175.316 174.900 -0.002 0.000 1.312 124 G CA 1.511 46.609 45.100 -0.002 0.000 0.896 124 G HN 2.539 nan 8.290 nan 0.000 0.574 125 K N -2.117 118.282 120.400 -0.001 0.000 3.294 125 K HA -0.089 4.231 4.320 -0.000 0.000 0.277 125 K C -0.601 175.999 176.600 0.000 0.000 1.235 125 K CA 1.197 57.484 56.287 0.000 0.000 0.818 125 K CB -1.712 30.788 32.500 0.001 0.000 1.371 125 K HN 1.115 nan 8.250 nan 0.000 0.520 126 L N 1.331 122.554 121.223 0.000 0.000 2.415 126 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 126 L C -0.169 176.701 176.870 0.001 0.000 0.984 126 L CA -0.626 54.215 54.840 0.001 0.000 0.853 126 L CB 1.580 43.639 42.059 0.000 0.000 1.215 126 L HN 0.166 nan 8.230 nan 0.000 0.419 127 E N 0.000 120.201 120.200 0.002 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.402 56.400 0.003 0.000 0.976 127 E CB 0.000 29.703 29.700 0.005 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440