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 3mpz_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSMVNWNALR SKAIEVSRHA YAPYSGFPVG AAALVDDGRT VTGCNVENVS DATA SEQUENCE YGLGLCAECA VVCALHSGGG GRLVALSCVG PDGGVLMPCG RCRQVLLEHG DATA SEQUENCE GPELLIDHAH GPRPLRELLP DAFGP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.974 174.900 0.124 0.000 0.946 -2 G CA 0.000 45.249 45.100 0.248 0.000 0.502 -1 S N 0.498 116.261 115.700 0.105 0.000 2.481 -1 S HA 0.289 4.759 4.470 -0.000 0.000 0.231 -1 S C 1.837 176.514 174.600 0.128 0.000 0.996 -1 S CA 1.281 59.563 58.200 0.136 0.000 0.942 -1 S CB -0.316 62.938 63.200 0.090 0.000 0.768 -1 S HN 0.180 nan 8.310 nan 0.000 0.520 0 M N 1.668 121.306 119.600 0.064 0.000 2.475 0 M HA 0.298 4.778 4.480 -0.000 0.000 0.261 0 M C 0.026 176.296 176.300 -0.050 0.000 1.177 0 M CA -0.510 54.804 55.300 0.024 0.000 0.979 0 M CB -0.425 32.178 32.600 0.006 0.000 1.482 0 M HN -0.009 nan 8.290 nan 0.000 0.484 1 V N 2.796 122.639 119.914 -0.119 0.000 2.763 1 V HA -0.026 4.094 4.120 -0.000 0.000 0.306 1 V C 0.996 176.831 176.094 -0.432 0.000 1.059 1 V CA -0.087 61.978 62.300 -0.391 0.000 1.138 1 V CB 0.431 31.794 31.823 -0.767 0.000 0.940 1 V HN 0.401 nan 8.190 nan 0.000 0.489 2 N N 3.556 122.037 118.700 -0.364 0.000 2.663 2 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 2 N C 0.484 175.862 175.510 -0.219 0.000 1.129 2 N CA -0.068 52.862 53.050 -0.200 0.000 0.995 2 N CB 0.033 38.450 38.487 -0.117 0.000 1.324 2 N HN 0.681 nan 8.380 nan 0.000 0.512 3 W N 1.844 123.152 121.300 0.013 0.000 2.402 3 W HA -0.008 4.652 4.660 0.000 0.000 0.286 3 W C 1.770 178.296 176.519 0.011 0.000 1.221 3 W CA -0.061 57.293 57.345 0.015 0.000 1.257 3 W CB 0.027 29.500 29.460 0.021 0.000 1.120 3 W HN 0.425 nan 8.180 nan 0.000 0.551 4 N N 0.466 119.293 118.700 0.212 0.000 2.166 4 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 4 N C 1.765 177.319 175.510 0.074 0.000 1.019 4 N CA 1.835 54.959 53.050 0.124 0.000 0.856 4 N CB -0.968 37.572 38.487 0.088 0.000 0.993 4 N HN 0.139 nan 8.380 nan 0.000 0.426 5 A N 1.136 123.979 122.820 0.037 0.000 1.902 5 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 5 A C 2.396 179.988 177.584 0.014 0.000 1.181 5 A CA 0.848 52.890 52.037 0.009 0.000 0.623 5 A CB -0.649 18.337 19.000 -0.024 0.000 0.818 5 A HN 0.203 nan 8.150 nan 0.000 0.443 6 L N -1.234 120.001 121.223 0.020 0.000 2.056 6 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 6 L C 2.884 179.803 176.870 0.082 0.000 1.078 6 L CA 1.355 56.219 54.840 0.041 0.000 0.749 6 L CB -0.453 41.635 42.059 0.049 0.000 0.901 6 L HN 0.360 nan 8.230 nan 0.000 0.433 7 R N -0.645 119.926 120.500 0.118 0.000 2.081 7 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 7 R C 2.510 178.839 176.300 0.048 0.000 1.131 7 R CA 1.591 57.746 56.100 0.092 0.000 0.960 7 R CB -0.375 29.985 30.300 0.100 0.000 0.856 7 R HN 0.226 nan 8.270 nan 0.000 0.436 8 S N 0.586 116.310 115.700 0.040 0.000 2.368 8 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 8 S C 1.708 176.317 174.600 0.015 0.000 1.030 8 S CA 1.099 59.312 58.200 0.021 0.000 0.999 8 S CB 0.004 63.215 63.200 0.018 0.000 0.844 8 S HN 0.210 nan 8.310 nan 0.000 0.459 9 K N 1.519 121.930 120.400 0.019 0.000 2.097 9 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 9 K C 2.257 178.869 176.600 0.020 0.000 1.050 9 K CA 1.082 57.379 56.287 0.018 0.000 0.938 9 K CB -0.586 31.923 32.500 0.014 0.000 0.718 9 K HN 0.362 nan 8.250 nan 0.000 0.442 10 A N 1.394 124.229 122.820 0.025 0.000 1.898 10 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 10 A C 2.254 179.836 177.584 -0.002 0.000 1.181 10 A CA 1.000 53.049 52.037 0.021 0.000 0.620 10 A CB -0.486 18.534 19.000 0.034 0.000 0.819 10 A HN 0.163 nan 8.150 nan 0.000 0.442 11 I N -0.612 119.953 120.570 -0.009 0.000 2.226 11 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 11 I C 2.565 178.653 176.117 -0.048 0.000 1.100 11 I CA 1.771 63.051 61.300 -0.034 0.000 1.374 11 I CB -0.233 37.750 38.000 -0.029 0.000 1.057 11 I HN 0.371 nan 8.210 nan 0.000 0.413 12 E N 0.805 120.988 120.200 -0.029 0.000 2.077 12 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 12 E C 2.123 178.695 176.600 -0.048 0.000 0.989 12 E CA 1.304 57.681 56.400 -0.039 0.000 0.800 12 E CB -0.376 29.325 29.700 0.001 0.000 0.746 12 E HN 0.245 nan 8.360 nan 0.000 0.452 13 V N 0.440 120.363 119.914 0.015 0.000 2.667 13 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 13 V C 2.189 178.292 176.094 0.016 0.000 1.065 13 V CA 2.074 64.421 62.300 0.079 0.000 1.083 13 V CB -0.650 31.224 31.823 0.085 0.000 0.692 13 V HN 0.553 nan 8.190 nan 0.000 0.468 14 S N 0.210 115.886 115.700 -0.039 0.000 2.440 14 S HA -0.243 4.227 4.470 -0.000 0.000 0.238 14 S C 1.962 176.494 174.600 -0.114 0.000 1.010 14 S CA 1.406 59.567 58.200 -0.065 0.000 0.972 14 S CB -0.687 62.461 63.200 -0.087 0.000 0.774 14 S HN 0.700 nan 8.310 nan 0.000 0.501 15 R N 0.121 120.494 120.500 -0.213 0.000 2.193 15 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 15 R C 1.306 177.410 176.300 -0.327 0.000 1.110 15 R CA 1.351 57.263 56.100 -0.314 0.000 0.988 15 R CB -0.335 29.699 30.300 -0.444 0.000 0.871 15 R HN 0.626 nan 8.270 nan 0.000 0.458 16 H N -0.580 118.492 119.070 0.003 0.000 2.549 16 H HA 0.294 4.850 4.556 0.000 0.000 0.279 16 H C 0.412 175.766 175.328 0.043 0.000 1.018 16 H CA -0.111 55.950 56.048 0.021 0.000 1.175 16 H CB 0.092 29.864 29.762 0.018 0.000 1.485 16 H HN 0.114 nan 8.280 nan 0.000 0.543 17 A N 1.028 123.906 122.820 0.097 0.000 2.520 17 A HA -0.029 4.291 4.320 -0.000 0.000 0.235 17 A C -0.589 177.077 177.584 0.137 0.000 1.065 17 A CA 0.168 52.263 52.037 0.096 0.000 0.764 17 A CB -0.277 18.738 19.000 0.024 0.000 1.002 17 A HN 0.440 nan 8.150 nan 0.000 0.502 18 Y N 1.960 122.281 120.300 0.035 0.000 2.841 18 Y HA 0.485 5.035 4.550 0.000 0.000 0.329 18 Y C 0.415 176.338 175.900 0.038 0.000 1.062 18 Y CA -0.166 57.952 58.100 0.030 0.000 1.281 18 Y CB 0.401 38.885 38.460 0.041 0.000 1.147 18 Y HN 0.701 nan 8.280 nan 0.000 0.521 19 A N 7.592 130.253 122.820 -0.265 0.000 3.129 19 A HA 0.376 4.696 4.320 -0.000 0.000 0.282 19 A C -2.264 175.145 177.584 -0.291 0.000 0.948 19 A CA -0.907 51.011 52.037 -0.199 0.000 1.027 19 A CB 0.057 19.031 19.000 -0.043 0.000 1.123 19 A HN 0.549 nan 8.150 nan 0.000 0.485 20 P HA -0.085 nan 4.420 nan 0.000 0.231 20 P C 0.609 177.613 177.300 -0.494 0.000 1.168 20 P CA 1.021 63.793 63.100 -0.546 0.000 0.779 20 P CB 0.042 31.280 31.700 -0.769 0.000 0.844 21 Y N 1.414 121.596 120.300 -0.196 0.000 2.201 21 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 21 Y C 3.033 178.873 175.900 -0.099 0.000 1.119 21 Y CA 1.789 59.808 58.100 -0.135 0.000 1.127 21 Y CB -1.244 37.053 38.460 -0.272 0.000 1.019 21 Y HN 0.023 nan 8.280 nan 0.000 0.514 22 S N -0.706 115.005 115.700 0.018 0.000 2.414 22 S HA 0.084 4.554 4.470 -0.000 0.000 0.227 22 S C 1.953 176.588 174.600 0.057 0.000 1.022 22 S CA 0.589 58.808 58.200 0.031 0.000 0.958 22 S CB -0.800 62.422 63.200 0.036 0.000 0.797 22 S HN 0.668 nan 8.310 nan 0.000 0.493 23 G N 0.825 109.634 108.800 0.015 0.000 2.225 23 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 23 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 23 G C -0.208 174.747 174.900 0.091 0.000 1.024 23 G CA 0.444 45.553 45.100 0.014 0.000 0.784 23 G HN 0.698 nan 8.290 nan 0.000 0.507 24 F N 2.522 122.439 119.950 -0.057 0.000 2.366 24 F HA 0.487 5.014 4.527 -0.000 0.000 0.357 24 F C -1.929 173.847 175.800 -0.039 0.000 1.107 24 F CA -2.714 55.261 58.000 -0.041 0.000 1.208 24 F CB 1.637 40.617 39.000 -0.033 0.000 1.464 24 F HN 0.002 nan 8.300 nan 0.000 0.501 25 P HA 0.208 nan 4.420 nan 0.000 0.275 25 P C -1.052 176.089 177.300 -0.265 0.000 1.227 25 P CA 0.045 63.047 63.100 -0.164 0.000 0.781 25 P CB 2.159 33.773 31.700 -0.142 0.000 0.906 26 V N 2.294 122.138 119.914 -0.117 0.000 2.789 26 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 26 V C 0.581 176.656 176.094 -0.032 0.000 1.073 26 V CA -0.540 61.705 62.300 -0.091 0.000 0.921 26 V CB 2.220 34.050 31.823 0.012 0.000 1.009 26 V HN 0.813 nan 8.190 nan 0.000 0.426 27 G N 1.708 110.488 108.800 -0.033 0.000 2.498 27 G HA2 0.874 4.834 3.960 -0.000 0.000 0.312 27 G HA3 0.874 4.834 3.960 -0.000 0.000 0.312 27 G C -1.039 173.871 174.900 0.017 0.000 1.230 27 G CA -0.338 44.761 45.100 -0.001 0.000 0.968 27 G HN 1.229 nan 8.290 nan 0.000 0.481 28 A N -0.507 122.332 122.820 0.031 0.000 2.520 28 A HA 0.949 5.269 4.320 -0.000 0.000 0.298 28 A C -0.512 177.097 177.584 0.041 0.000 1.051 28 A CA -0.083 51.980 52.037 0.043 0.000 0.690 28 A CB 1.724 20.753 19.000 0.049 0.000 1.281 28 A HN 2.166 nan 8.150 nan 0.000 0.402 29 A N 0.504 123.354 122.820 0.050 0.000 2.449 29 A HA 0.957 5.277 4.320 -0.000 0.000 0.302 29 A C -0.368 177.240 177.584 0.039 0.000 1.048 29 A CA 0.045 52.103 52.037 0.036 0.000 0.708 29 A CB 1.478 20.496 19.000 0.031 0.000 1.274 29 A HN 2.527 nan 8.150 nan 0.000 0.410 30 A N 1.241 124.068 122.820 0.012 0.000 2.449 30 A HA 0.677 4.997 4.320 -0.000 0.000 0.302 30 A C -1.067 176.495 177.584 -0.036 0.000 1.048 30 A CA -0.529 51.509 52.037 0.001 0.000 0.708 30 A CB 1.141 20.149 19.000 0.013 0.000 1.274 30 A HN 1.753 nan 8.150 nan 0.000 0.410 31 L N 3.040 124.222 121.223 -0.068 0.000 2.331 31 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 31 L C -0.303 176.530 176.870 -0.061 0.000 1.106 31 L CA 0.297 55.085 54.840 -0.086 0.000 0.824 31 L CB 0.971 42.944 42.059 -0.145 0.000 1.142 31 L HN 0.473 nan 8.230 nan 0.000 0.443 32 V N 4.251 124.132 119.914 -0.056 0.000 2.837 32 V HA 0.260 4.380 4.120 -0.000 0.000 0.310 32 V C 0.660 176.728 176.094 -0.044 0.000 1.059 32 V CA -0.263 62.008 62.300 -0.048 0.000 1.004 32 V CB 1.511 33.301 31.823 -0.054 0.000 1.045 32 V HN 0.888 nan 8.190 nan 0.000 0.465 33 D N 1.090 121.471 120.400 -0.033 0.000 2.378 33 D HA -0.142 4.498 4.640 -0.000 0.000 0.227 33 D C 0.805 177.089 176.300 -0.026 0.000 1.012 33 D CA 0.619 54.603 54.000 -0.027 0.000 0.905 33 D CB -0.236 40.555 40.800 -0.015 0.000 0.895 33 D HN 0.755 nan 8.370 nan 0.000 0.532 34 D N -1.462 118.921 120.400 -0.029 0.000 2.340 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.217 34 D C 1.684 177.966 176.300 -0.031 0.000 1.081 34 D CA 0.288 54.272 54.000 -0.026 0.000 0.842 34 D CB -0.103 40.682 40.800 -0.025 0.000 0.934 34 D HN 0.233 nan 8.370 nan 0.000 0.511 35 G N 1.014 109.791 108.800 -0.038 0.000 2.176 35 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 35 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 35 G C 0.397 175.270 174.900 -0.045 0.000 0.979 35 G CA 0.196 45.270 45.100 -0.044 0.000 0.641 35 G HN 0.753 nan 8.290 nan 0.000 0.530 36 R N 0.027 120.502 120.500 -0.042 0.000 2.543 36 R HA 0.673 5.013 4.340 -0.000 0.000 0.268 36 R C -0.778 175.495 176.300 -0.045 0.000 1.067 36 R CA 0.065 56.141 56.100 -0.040 0.000 1.142 36 R CB 0.705 30.984 30.300 -0.035 0.000 1.110 36 R HN 0.047 nan 8.270 nan 0.000 0.549 37 T N 1.619 116.150 114.554 -0.039 0.000 2.794 37 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 37 T C -0.383 174.299 174.700 -0.029 0.000 0.987 37 T CA -0.734 61.344 62.100 -0.037 0.000 0.993 37 T CB 1.474 70.322 68.868 -0.033 0.000 0.939 37 T HN 0.525 nan 8.240 nan 0.000 0.449 38 V N 1.156 121.054 119.914 -0.028 0.000 2.715 38 V HA 0.978 5.098 4.120 -0.000 0.000 0.310 38 V C 0.031 176.120 176.094 -0.008 0.000 1.054 38 V CA -0.853 61.433 62.300 -0.023 0.000 0.928 38 V CB 1.468 33.268 31.823 -0.038 0.000 1.007 38 V HN 0.998 nan 8.190 nan 0.000 0.437 39 T N 0.085 114.639 114.554 0.000 0.000 2.907 39 T HA 0.974 5.324 4.350 -0.000 0.000 0.290 39 T C -0.064 174.647 174.700 0.019 0.000 1.066 39 T CA -0.291 61.818 62.100 0.015 0.000 1.012 39 T CB 1.753 70.637 68.868 0.025 0.000 1.184 39 T HN 1.913 nan 8.240 nan 0.000 0.522 40 G N -0.650 108.169 108.800 0.031 0.000 2.667 40 G HA2 0.571 4.531 3.960 -0.000 0.000 0.294 40 G HA3 0.571 4.531 3.960 -0.000 0.000 0.294 40 G C -0.746 174.182 174.900 0.047 0.000 1.467 40 G CA -0.341 44.781 45.100 0.036 0.000 0.852 40 G HN 1.526 nan 8.290 nan 0.000 0.521 41 C N 0.598 119.933 119.300 0.057 0.000 2.779 41 C HA 0.883 5.343 4.460 -0.000 0.000 0.314 41 C C 0.144 175.177 174.990 0.072 0.000 1.231 41 C CA -1.515 57.541 59.018 0.063 0.000 1.652 41 C CB 1.370 29.159 27.740 0.081 0.000 2.198 41 C HN 0.972 nan 8.230 nan 0.000 0.483 42 N N 0.575 119.319 118.700 0.073 0.000 2.453 42 N HA 0.396 5.136 4.740 -0.000 0.000 0.253 42 N C -0.928 174.659 175.510 0.128 0.000 1.252 42 N CA -0.243 52.861 53.050 0.089 0.000 0.917 42 N CB 0.747 39.287 38.487 0.089 0.000 1.117 42 N HN 0.738 nan 8.380 nan 0.000 0.442 43 V N 0.683 120.684 119.914 0.145 0.000 2.439 43 V HA 0.205 4.325 4.120 -0.000 0.000 0.277 43 V C 0.017 176.255 176.094 0.239 0.000 1.008 43 V CA -0.728 61.712 62.300 0.234 0.000 0.846 43 V CB 0.573 32.486 31.823 0.149 0.000 1.031 43 V HN 0.661 nan 8.190 nan 0.000 0.441 44 E N 3.051 123.435 120.200 0.306 0.000 2.369 44 E HA 0.363 4.713 4.350 -0.000 0.000 0.255 44 E C -0.344 176.446 176.600 0.317 0.000 1.172 44 E CA -0.364 56.162 56.400 0.210 0.000 0.932 44 E CB 1.142 30.940 29.700 0.163 0.000 1.040 44 E HN 0.631 nan 8.360 nan 0.000 0.454 45 N N 0.194 118.940 118.700 0.075 0.000 2.262 45 N HA 0.058 4.798 4.740 -0.000 0.000 0.295 45 N C 0.352 175.664 175.510 -0.330 0.000 1.161 45 N CA -0.321 52.756 53.050 0.045 0.000 0.767 45 N CB 2.171 40.682 38.487 0.039 0.000 1.499 45 N HN 0.269 nan 8.380 nan 0.000 0.476 46 V N 1.762 121.562 119.914 -0.190 0.000 2.469 46 V HA -0.108 4.012 4.120 -0.000 0.000 0.251 46 V C 0.963 176.999 176.094 -0.095 0.000 1.064 46 V CA 1.736 63.886 62.300 -0.251 0.000 1.066 46 V CB -0.217 31.649 31.823 0.072 0.000 0.667 46 V HN 0.644 nan 8.190 nan 0.000 0.461 47 S N -0.942 114.743 115.700 -0.025 0.000 2.399 47 S HA 0.227 4.697 4.470 -0.000 0.000 0.301 47 S C 0.584 175.230 174.600 0.076 0.000 1.093 47 S CA -0.556 57.655 58.200 0.019 0.000 1.077 47 S CB 0.209 63.415 63.200 0.010 0.000 0.980 47 S HN 0.481 nan 8.310 nan 0.000 0.494 48 Y N 3.830 124.038 120.300 -0.154 0.000 2.165 48 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 48 Y C 2.529 178.385 175.900 -0.073 0.000 1.155 48 Y CA 1.409 59.424 58.100 -0.142 0.000 1.164 48 Y CB -1.007 37.384 38.460 -0.114 0.000 0.978 48 Y HN 0.762 nan 8.280 nan 0.000 0.513 49 G N -0.687 108.179 108.800 0.110 0.000 2.653 49 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.212 49 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.212 49 G C 1.294 176.214 174.900 0.033 0.000 1.138 49 G CA 0.475 45.608 45.100 0.055 0.000 0.782 49 G HN 0.397 nan 8.290 nan 0.000 0.535 50 L N 0.547 121.788 121.223 0.030 0.000 2.640 50 L HA 0.252 4.592 4.340 -0.000 0.000 0.230 50 L C 1.703 178.590 176.870 0.028 0.000 1.123 50 L CA -0.397 54.458 54.840 0.025 0.000 0.900 50 L CB -0.065 42.008 42.059 0.024 0.000 1.146 50 L HN 0.147 nan 8.230 nan 0.000 0.484 51 G N 1.356 110.167 108.800 0.018 0.000 2.414 51 G HA2 0.330 4.290 3.960 -0.000 0.000 0.236 51 G HA3 0.330 4.290 3.960 -0.000 0.000 0.236 51 G C -0.493 174.430 174.900 0.038 0.000 1.293 51 G CA -0.140 44.975 45.100 0.025 0.000 0.869 51 G HN 0.080 nan 8.290 nan 0.000 0.556 52 L N 1.463 122.718 121.223 0.054 0.000 2.341 52 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 52 L C 0.164 177.069 176.870 0.059 0.000 1.005 52 L CA -0.976 53.895 54.840 0.052 0.000 0.818 52 L CB 1.806 43.896 42.059 0.051 0.000 1.259 52 L HN 0.440 nan 8.230 nan 0.000 0.418 53 C N 1.519 120.852 119.300 0.055 0.000 2.604 53 C HA 0.293 4.753 4.460 -0.000 0.000 0.396 53 C C 1.980 177.006 174.990 0.060 0.000 1.282 53 C CA -0.013 59.042 59.018 0.061 0.000 2.292 53 C CB 1.043 28.819 27.740 0.059 0.000 2.633 53 C HN 1.036 nan 8.230 nan 0.000 0.620 54 A N 1.532 124.389 122.820 0.062 0.000 1.927 54 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 54 A C 1.864 179.478 177.584 0.049 0.000 1.185 54 A CA 2.178 54.248 52.037 0.054 0.000 0.639 54 A CB -0.498 18.532 19.000 0.050 0.000 0.820 54 A HN 0.948 nan 8.150 nan 0.000 0.451 55 E N -0.853 119.379 120.200 0.054 0.000 2.150 55 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 55 E C 1.915 178.545 176.600 0.049 0.000 0.985 55 E CA 1.151 57.584 56.400 0.055 0.000 0.814 55 E CB -0.669 29.070 29.700 0.065 0.000 0.752 55 E HN 0.671 nan 8.360 nan 0.000 0.466 56 C N 0.799 120.129 119.300 0.049 0.000 2.429 56 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 56 C C 2.853 177.859 174.990 0.027 0.000 1.262 56 C CA 0.887 59.930 59.018 0.042 0.000 1.733 56 C CB -1.078 26.689 27.740 0.045 0.000 2.010 56 C HN 0.558 nan 8.230 nan 0.000 0.483 57 A N 0.178 123.016 122.820 0.030 0.000 1.933 57 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 57 A C 2.295 179.884 177.584 0.009 0.000 1.175 57 A CA 1.946 53.996 52.037 0.022 0.000 0.628 57 A CB -0.738 18.281 19.000 0.031 0.000 0.814 57 A HN 0.361 nan 8.150 nan 0.000 0.444 58 V N -0.362 119.559 119.914 0.011 0.000 2.287 58 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 58 V C 2.579 178.651 176.094 -0.036 0.000 1.053 58 V CA 2.191 64.489 62.300 -0.004 0.000 1.027 58 V CB -0.737 31.094 31.823 0.013 0.000 0.646 58 V HN 0.385 nan 8.190 nan 0.000 0.447 59 V N -1.186 118.704 119.914 -0.041 0.000 2.427 59 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 59 V C 2.508 178.554 176.094 -0.079 0.000 1.051 59 V CA 2.094 64.326 62.300 -0.113 0.000 1.048 59 V CB -0.647 31.103 31.823 -0.122 0.000 0.666 59 V HN 0.662 nan 8.190 nan 0.000 0.456 60 C N 0.272 119.556 119.300 -0.027 0.000 2.413 60 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 60 C C 3.089 178.079 174.990 -0.000 0.000 1.236 60 C CA 0.944 59.965 59.018 0.004 0.000 1.735 60 C CB -1.355 26.390 27.740 0.007 0.000 2.031 60 C HN 0.628 nan 8.230 nan 0.000 0.474 61 A N 0.124 122.930 122.820 -0.023 0.000 1.969 61 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 61 A C 2.023 179.568 177.584 -0.065 0.000 1.169 61 A CA 1.593 53.612 52.037 -0.031 0.000 0.635 61 A CB -0.639 18.345 19.000 -0.026 0.000 0.810 61 A HN 0.528 nan 8.150 nan 0.000 0.445 62 L N -0.474 120.675 121.223 -0.123 0.000 1.990 62 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 62 L C 2.358 179.055 176.870 -0.290 0.000 1.072 62 L CA 2.516 57.214 54.840 -0.237 0.000 0.755 62 L CB -0.787 41.053 42.059 -0.364 0.000 0.889 62 L HN 0.533 nan 8.230 nan 0.000 0.432 63 H N -0.930 118.102 119.070 -0.064 0.000 2.343 63 H HA 0.023 4.579 4.556 -0.000 0.000 0.303 63 H C 2.450 177.762 175.328 -0.026 0.000 1.068 63 H CA 1.544 57.567 56.048 -0.042 0.000 1.359 63 H CB -0.487 29.243 29.762 -0.054 0.000 1.402 63 H HN 0.579 nan 8.280 nan 0.000 0.515 64 S N 0.294 116.038 115.700 0.074 0.000 2.419 64 S HA -0.072 4.397 4.470 -0.000 0.000 0.233 64 S C 2.228 176.836 174.600 0.013 0.000 1.016 64 S CA 1.042 59.264 58.200 0.037 0.000 0.974 64 S CB -0.605 62.607 63.200 0.020 0.000 0.786 64 S HN 0.419 nan 8.310 nan 0.000 0.492 65 G N -0.164 108.632 108.800 -0.007 0.000 2.985 65 G HA2 0.466 4.426 3.960 -0.000 0.000 0.209 65 G HA3 0.466 4.426 3.960 -0.000 0.000 0.209 65 G C 0.883 175.772 174.900 -0.017 0.000 1.165 65 G CA 0.040 45.130 45.100 -0.017 0.000 0.776 65 G HN 1.316 nan 8.290 nan 0.000 0.541 66 G N -2.004 106.792 108.800 -0.007 0.000 2.273 66 G HA2 0.385 4.345 3.960 -0.000 0.000 0.162 66 G HA3 0.385 4.345 3.960 -0.000 0.000 0.162 66 G C 0.835 175.736 174.900 0.003 0.000 1.006 66 G CA 0.535 45.636 45.100 0.002 0.000 0.704 66 G HN 1.914 nan 8.290 nan 0.000 0.487 67 G N -0.936 107.845 108.800 -0.032 0.000 2.681 67 G HA2 0.509 4.469 3.960 -0.000 0.000 0.220 67 G HA3 0.509 4.469 3.960 -0.000 0.000 0.220 67 G C 1.067 175.907 174.900 -0.099 0.000 1.353 67 G CA 1.092 46.155 45.100 -0.063 0.000 0.872 67 G HN 2.681 nan 8.290 nan 0.000 0.557 68 G N -1.821 106.942 108.800 -0.062 0.000 2.353 68 G HA2 0.507 4.467 3.960 -0.000 0.000 0.615 68 G HA3 0.507 4.467 3.960 -0.000 0.000 0.615 68 G C -0.900 173.981 174.900 -0.032 0.000 1.280 68 G CA 0.185 45.259 45.100 -0.043 0.000 1.000 68 G HN 1.276 nan 8.290 nan 0.000 0.516 69 R N -0.388 120.106 120.500 -0.010 0.000 2.562 69 R HA 0.558 4.898 4.340 -0.000 0.000 0.298 69 R C 0.130 176.432 176.300 0.004 0.000 0.961 69 R CA -0.860 55.250 56.100 0.017 0.000 0.881 69 R CB 1.404 31.719 30.300 0.025 0.000 1.159 69 R HN 0.531 nan 8.270 nan 0.000 0.450 70 L N 2.298 123.537 121.223 0.027 0.000 2.416 70 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 70 L C 1.380 178.263 176.870 0.023 0.000 1.161 70 L CA -0.264 54.588 54.840 0.020 0.000 0.845 70 L CB 0.768 42.856 42.059 0.049 0.000 1.119 70 L HN 0.362 nan 8.230 nan 0.000 0.464 71 V N 2.058 121.973 119.914 0.002 0.000 2.922 71 V HA 0.298 4.418 4.120 -0.000 0.000 0.242 71 V C 0.625 176.728 176.094 0.014 0.000 1.094 71 V CA 0.920 63.219 62.300 -0.002 0.000 1.106 71 V CB 0.562 32.362 31.823 -0.038 0.000 0.799 71 V HN 0.851 nan 8.190 nan 0.000 0.474 72 A N 0.029 122.845 122.820 -0.007 0.000 2.566 72 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 72 A C -1.733 175.890 177.584 0.066 0.000 1.059 72 A CA -0.294 51.755 52.037 0.020 0.000 0.691 72 A CB 1.967 20.772 19.000 -0.325 0.000 1.282 72 A HN 0.208 nan 8.150 nan 0.000 0.401 73 L N 1.079 122.451 121.223 0.248 0.000 2.464 73 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 73 L C -0.964 176.106 176.870 0.333 0.000 0.965 73 L CA -0.048 54.922 54.840 0.216 0.000 0.833 73 L CB 2.287 44.434 42.059 0.147 0.000 1.296 73 L HN 0.638 nan 8.230 nan 0.000 0.405 74 S N 2.983 118.837 115.700 0.258 0.000 2.473 74 S HA 0.624 5.094 4.470 -0.000 0.000 0.307 74 S C -1.058 173.612 174.600 0.116 0.000 1.094 74 S CA -0.498 57.834 58.200 0.220 0.000 1.070 74 S CB 1.280 64.635 63.200 0.258 0.000 1.019 74 S HN 0.658 nan 8.310 nan 0.000 0.480 75 C N 3.430 122.777 119.300 0.078 0.000 2.417 75 C HA 0.870 5.330 4.460 -0.000 0.000 0.324 75 C C 0.149 175.151 174.990 0.020 0.000 1.240 75 C CA -0.799 58.247 59.018 0.047 0.000 1.632 75 C CB 0.380 28.149 27.740 0.048 0.000 2.241 75 C HN 0.746 nan 8.230 nan 0.000 0.499 76 V N 1.210 121.125 119.914 0.001 0.000 2.876 76 V HA 1.035 5.155 4.120 -0.000 0.000 0.312 76 V C 0.080 176.125 176.094 -0.081 0.000 1.085 76 V CA -0.083 62.199 62.300 -0.031 0.000 0.945 76 V CB 1.376 33.181 31.823 -0.029 0.000 1.017 76 V HN 1.019 nan 8.190 nan 0.000 0.428 77 G N 1.820 110.547 108.800 -0.122 0.000 2.568 77 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 77 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 77 G C -1.947 172.760 174.900 -0.321 0.000 1.347 77 G CA -1.336 43.591 45.100 -0.287 0.000 1.039 77 G HN 0.604 nan 8.290 nan 0.000 0.523 78 P HA -0.027 nan 4.420 nan 0.000 0.222 78 P C 0.970 178.162 177.300 -0.181 0.000 1.147 78 P CA 1.323 64.223 63.100 -0.334 0.000 0.790 78 P CB 0.167 31.638 31.700 -0.382 0.000 0.780 79 D N -2.021 118.294 120.400 -0.142 0.000 2.340 79 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 79 D C 1.463 177.723 176.300 -0.066 0.000 1.039 79 D CA 0.676 54.628 54.000 -0.080 0.000 0.866 79 D CB -0.809 39.962 40.800 -0.048 0.000 0.913 79 D HN 0.210 nan 8.370 nan 0.000 0.523 80 G N -0.569 108.183 108.800 -0.079 0.000 2.176 80 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.253 80 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.253 80 G C 0.633 175.509 174.900 -0.041 0.000 0.979 80 G CA 0.060 45.127 45.100 -0.055 0.000 0.641 80 G HN 0.791 nan 8.290 nan 0.000 0.530 81 G N -0.525 108.248 108.800 -0.045 0.000 2.476 81 G HA2 0.598 4.558 3.960 -0.000 0.000 0.269 81 G HA3 0.598 4.558 3.960 -0.000 0.000 0.269 81 G C 0.391 175.264 174.900 -0.044 0.000 1.195 81 G CA 0.156 45.233 45.100 -0.038 0.000 0.843 81 G HN 0.905 nan 8.290 nan 0.000 0.545 82 V N 1.723 121.605 119.914 -0.054 0.000 2.655 82 V HA 0.156 4.276 4.120 -0.000 0.000 0.300 82 V C 0.586 176.631 176.094 -0.083 0.000 1.044 82 V CA 0.269 62.529 62.300 -0.068 0.000 1.095 82 V CB 0.787 32.549 31.823 -0.102 0.000 0.952 82 V HN 0.459 nan 8.190 nan 0.000 0.485 83 L N 4.977 126.169 121.223 -0.050 0.000 2.362 83 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 83 L C -0.273 176.579 176.870 -0.030 0.000 1.002 83 L CA -0.797 54.029 54.840 -0.023 0.000 0.818 83 L CB 2.095 44.182 42.059 0.046 0.000 1.298 83 L HN 0.496 nan 8.230 nan 0.000 0.420 84 M N 3.095 122.673 119.600 -0.036 0.000 2.185 84 M HA 0.304 4.784 4.480 -0.000 0.000 0.357 84 M C -2.147 174.167 176.300 0.023 0.000 1.260 84 M CA -1.799 53.492 55.300 -0.015 0.000 1.124 84 M CB 0.203 32.789 32.600 -0.024 0.000 1.600 84 M HN 0.167 nan 8.290 nan 0.000 0.467 85 P HA 0.060 nan 4.420 nan 0.000 0.267 85 P C -0.355 176.969 177.300 0.040 0.000 1.200 85 P CA -0.411 62.718 63.100 0.048 0.000 0.772 85 P CB 0.251 31.985 31.700 0.057 0.000 0.855 86 C N 0.940 120.264 119.300 0.040 0.000 2.705 86 C HA 0.434 4.894 4.460 -0.000 0.000 0.365 86 C C 2.227 177.237 174.990 0.034 0.000 1.353 86 C CA 0.430 59.466 59.018 0.030 0.000 2.339 86 C CB -0.429 27.326 27.740 0.025 0.000 2.576 86 C HN 0.764 nan 8.230 nan 0.000 0.716 87 G N 0.516 109.332 108.800 0.027 0.000 2.422 87 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 87 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 87 G C 1.784 176.707 174.900 0.039 0.000 1.146 87 G CA 0.734 45.853 45.100 0.031 0.000 0.769 87 G HN 0.941 nan 8.290 nan 0.000 0.547 88 R N 0.295 120.817 120.500 0.035 0.000 2.083 88 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 88 R C 2.434 178.769 176.300 0.058 0.000 1.137 88 R CA 1.868 57.994 56.100 0.043 0.000 0.951 88 R CB -1.129 29.194 30.300 0.037 0.000 0.851 88 R HN 0.365 nan 8.270 nan 0.000 0.434 89 C N 0.274 119.609 119.300 0.058 0.000 2.440 89 C HA 0.046 4.506 4.460 -0.000 0.000 0.278 89 C C 2.777 177.814 174.990 0.077 0.000 1.295 89 C CA 0.502 59.563 59.018 0.070 0.000 1.738 89 C CB -0.923 26.856 27.740 0.065 0.000 1.987 89 C HN 0.520 nan 8.230 nan 0.000 0.492 90 R N 0.470 121.011 120.500 0.067 0.000 2.091 90 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 90 R C 2.244 178.589 176.300 0.075 0.000 1.136 90 R CA 1.766 57.907 56.100 0.068 0.000 0.959 90 R CB -0.389 29.945 30.300 0.057 0.000 0.856 90 R HN 0.500 nan 8.270 nan 0.000 0.437 91 Q N 0.542 120.388 119.800 0.076 0.000 2.079 91 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 91 Q C 1.982 178.038 176.000 0.094 0.000 0.974 91 Q CA 1.418 57.272 55.803 0.086 0.000 0.840 91 Q CB 0.029 28.822 28.738 0.091 0.000 0.898 91 Q HN 0.117 nan 8.270 nan 0.000 0.430 92 V N 0.406 120.387 119.914 0.111 0.000 2.307 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 92 V C 2.262 178.490 176.094 0.223 0.000 1.045 92 V CA 1.655 64.053 62.300 0.164 0.000 1.024 92 V CB -0.568 31.349 31.823 0.155 0.000 0.651 92 V HN 0.386 nan 8.190 nan 0.000 0.449 93 L N -0.740 120.584 121.223 0.168 0.000 2.079 93 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 93 L C 2.449 179.391 176.870 0.121 0.000 1.081 93 L CA 1.255 56.194 54.840 0.166 0.000 0.752 93 L CB -0.590 41.540 42.059 0.119 0.000 0.896 93 L HN 0.340 nan 8.230 nan 0.000 0.433 94 L N 0.237 121.505 121.223 0.074 0.000 2.079 94 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 94 L C 2.386 179.235 176.870 -0.036 0.000 1.081 94 L CA 1.750 56.608 54.840 0.029 0.000 0.752 94 L CB -0.385 41.691 42.059 0.028 0.000 0.896 94 L HN 0.206 nan 8.230 nan 0.000 0.433 95 E N -1.666 118.467 120.200 -0.113 0.000 2.204 95 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 95 E C 1.452 177.733 176.600 -0.531 0.000 0.990 95 E CA 1.280 57.467 56.400 -0.355 0.000 0.821 95 E CB 0.052 29.444 29.700 -0.513 0.000 0.750 95 E HN 0.658 nan 8.360 nan 0.000 0.477 96 H N -3.165 115.951 119.070 0.077 0.000 2.986 96 H HA 0.321 4.877 4.556 -0.000 0.000 0.267 96 H C 1.246 176.602 175.328 0.046 0.000 1.072 96 H CA 0.783 56.881 56.048 0.084 0.000 1.202 96 H CB 1.440 31.268 29.762 0.110 0.000 1.535 96 H HN 0.248 nan 8.280 nan 0.000 0.522 97 G N -0.177 108.684 108.800 0.100 0.000 2.801 97 G HA2 0.376 4.335 3.960 -0.000 0.000 0.213 97 G HA3 0.376 4.335 3.960 -0.000 0.000 0.213 97 G C 0.749 175.674 174.900 0.042 0.000 1.052 97 G CA 0.285 45.426 45.100 0.070 0.000 0.868 97 G HN 0.600 nan 8.290 nan 0.000 0.589 98 G N 0.798 109.612 108.800 0.023 0.000 2.796 98 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.226 98 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.226 98 G C -0.966 173.949 174.900 0.025 0.000 1.381 98 G CA -0.041 45.067 45.100 0.012 0.000 0.867 98 G HN 0.139 nan 8.290 nan 0.000 0.552 99 P HA -0.011 nan 4.420 nan 0.000 0.220 99 P C 1.072 178.392 177.300 0.033 0.000 1.148 99 P CA 1.585 64.699 63.100 0.024 0.000 0.803 99 P CB 0.107 31.816 31.700 0.014 0.000 0.782 100 E N -0.521 119.699 120.200 0.034 0.000 2.489 100 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 100 E C 0.860 177.497 176.600 0.061 0.000 1.057 100 E CA -0.465 55.960 56.400 0.043 0.000 0.866 100 E CB -0.555 29.166 29.700 0.035 0.000 0.916 100 E HN 0.217 nan 8.360 nan 0.000 0.500 101 L N 1.721 122.983 121.223 0.065 0.000 2.601 101 L HA -0.040 4.300 4.340 -0.000 0.000 0.277 101 L C -0.299 176.642 176.870 0.118 0.000 1.219 101 L CA 0.459 55.351 54.840 0.086 0.000 0.915 101 L CB 0.128 42.237 42.059 0.084 0.000 1.160 101 L HN -0.056 nan 8.230 nan 0.000 0.494 102 L N 6.521 127.849 121.223 0.174 0.000 2.276 102 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 102 L C -0.205 176.854 176.870 0.315 0.000 1.061 102 L CA -0.475 54.521 54.840 0.260 0.000 0.807 102 L CB 0.964 43.277 42.059 0.424 0.000 1.177 102 L HN 0.506 nan 8.230 nan 0.000 0.429 103 I N 2.296 122.975 120.570 0.182 0.000 2.354 103 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 103 I C 0.101 176.193 176.117 -0.042 0.000 0.989 103 I CA -0.497 60.881 61.300 0.129 0.000 1.188 103 I CB 1.433 39.486 38.000 0.088 0.000 1.342 103 I HN 0.504 nan 8.210 nan 0.000 0.457 104 D N 5.695 126.032 120.400 -0.105 0.000 2.443 104 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 104 D C -0.507 175.696 176.300 -0.162 0.000 1.136 104 D CA 0.961 54.721 54.000 -0.399 0.000 0.879 104 D CB 0.557 41.256 40.800 -0.168 0.000 1.195 104 D HN 0.449 nan 8.370 nan 0.000 0.443 105 H N 1.695 120.579 119.070 -0.311 0.000 3.029 105 H HA 0.358 4.913 4.556 -0.000 0.000 0.358 105 H C -0.235 174.991 175.328 -0.169 0.000 1.129 105 H CA -0.239 55.694 56.048 -0.193 0.000 1.230 105 H CB 1.916 31.581 29.762 -0.161 0.000 1.827 105 H HN 0.340 nan 8.280 nan 0.000 0.530 106 A N 3.205 125.932 122.820 -0.154 0.000 2.019 106 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 106 A C 1.190 178.930 177.584 0.261 0.000 1.164 106 A CA 1.367 53.407 52.037 0.006 0.000 0.644 106 A CB -0.675 18.291 19.000 -0.058 0.000 0.805 106 A HN 0.843 nan 8.150 nan 0.000 0.449 107 H N -1.197 118.063 119.070 0.317 0.000 2.539 107 H HA 0.364 4.920 4.556 -0.000 0.000 0.267 107 H C 0.721 176.043 175.328 -0.009 0.000 0.982 107 H CA -0.124 56.002 56.048 0.130 0.000 1.146 107 H CB 0.202 30.025 29.762 0.103 0.000 1.382 107 H HN 0.621 nan 8.280 nan 0.000 0.577 108 G N 1.450 110.294 108.800 0.073 0.000 2.957 108 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.636 108 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.636 108 G C -3.235 171.569 174.900 -0.160 0.000 1.401 108 G CA -1.351 43.702 45.100 -0.078 0.000 0.941 108 G HN -0.148 nan 8.290 nan 0.000 0.610 109 P HA 0.417 nan 4.420 nan 0.000 0.269 109 P C -0.013 177.202 177.300 -0.142 0.000 1.215 109 P CA -0.108 62.777 63.100 -0.358 0.000 0.780 109 P CB 0.503 31.756 31.700 -0.744 0.000 0.898 110 R N 1.145 121.597 120.500 -0.081 0.000 2.774 110 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 110 R C -3.223 173.092 176.300 0.025 0.000 1.000 110 R CA -2.620 53.461 56.100 -0.032 0.000 0.906 110 R CB 0.438 30.689 30.300 -0.081 0.000 1.227 110 R HN 0.112 nan 8.270 nan 0.000 0.468 111 P HA -0.023 nan 4.420 nan 0.000 0.268 111 P C 0.659 177.985 177.300 0.042 0.000 1.205 111 P CA -0.430 62.699 63.100 0.048 0.000 0.771 111 P CB 0.527 32.248 31.700 0.035 0.000 0.858 112 L N 4.900 126.156 121.223 0.055 0.000 2.079 112 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 112 L C 2.347 179.241 176.870 0.039 0.000 1.081 112 L CA 1.793 56.664 54.840 0.052 0.000 0.752 112 L CB -0.912 41.183 42.059 0.060 0.000 0.896 112 L HN 0.334 nan 8.230 nan 0.000 0.433 113 R N -0.695 119.824 120.500 0.032 0.000 2.139 113 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 113 R C 1.825 178.137 176.300 0.020 0.000 1.145 113 R CA 1.845 57.960 56.100 0.025 0.000 0.976 113 R CB -0.991 29.320 30.300 0.019 0.000 0.866 113 R HN 0.493 nan 8.270 nan 0.000 0.449 114 E N 0.886 121.095 120.200 0.016 0.000 2.150 114 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 114 E C 1.875 178.482 176.600 0.012 0.000 0.985 114 E CA 1.094 57.497 56.400 0.006 0.000 0.814 114 E CB -0.002 29.692 29.700 -0.010 0.000 0.752 114 E HN 0.438 nan 8.360 nan 0.000 0.466 115 L N -0.053 121.184 121.223 0.023 0.000 2.529 115 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 115 L C 0.597 177.487 176.870 0.034 0.000 1.113 115 L CA 0.020 54.879 54.840 0.032 0.000 0.861 115 L CB 0.586 42.671 42.059 0.044 0.000 1.012 115 L HN 0.038 nan 8.230 nan 0.000 0.461 116 L N 0.908 122.151 121.223 0.034 0.000 2.475 116 L HA 0.458 4.798 4.340 -0.000 0.000 0.253 116 L C -2.635 174.255 176.870 0.035 0.000 1.483 116 L CA -1.421 53.442 54.840 0.038 0.000 0.869 116 L CB 0.695 42.782 42.059 0.047 0.000 1.086 116 L HN -0.222 nan 8.230 nan 0.000 0.514 117 P HA 0.297 nan 4.420 nan 0.000 0.274 117 P C -0.514 176.804 177.300 0.030 0.000 1.231 117 P CA 0.167 63.282 63.100 0.025 0.000 0.790 117 P CB 0.503 32.215 31.700 0.019 0.000 0.951 118 D N -1.329 119.087 120.400 0.025 0.000 2.686 118 D HA -0.180 4.460 4.640 -0.000 0.000 0.235 118 D C 0.083 176.410 176.300 0.045 0.000 1.160 118 D CA 1.139 55.156 54.000 0.028 0.000 0.645 118 D CB -1.403 39.415 40.800 0.029 0.000 1.039 118 D HN 0.534 nan 8.370 nan 0.000 0.423 119 A N 0.217 123.062 122.820 0.043 0.000 2.498 119 A HA 0.309 4.628 4.320 -0.000 0.000 0.239 119 A C 0.443 178.080 177.584 0.087 0.000 1.068 119 A CA -0.289 51.791 52.037 0.071 0.000 0.766 119 A CB 0.153 19.184 19.000 0.052 0.000 1.003 119 A HN 0.262 nan 8.150 nan 0.000 0.497 120 F N 2.380 122.332 119.950 0.003 0.000 2.607 120 F HA 0.423 4.950 4.527 0.000 0.000 0.374 120 F C 0.811 176.610 175.800 -0.002 0.000 1.104 120 F CA 1.516 59.517 58.000 0.001 0.000 1.296 120 F CB 0.156 39.157 39.000 0.003 0.000 1.085 120 F HN 0.817 nan 8.300 nan 0.000 0.584 121 G N 5.125 113.449 108.800 -0.793 0.000 2.561 121 G HA2 0.464 4.424 3.960 -0.000 0.000 0.310 121 G HA3 0.464 4.424 3.960 -0.000 0.000 0.310 121 G C -2.674 171.888 174.900 -0.564 0.000 1.292 121 G CA -0.782 43.983 45.100 -0.558 0.000 0.811 121 G HN 0.652 nan 8.290 nan 0.000 0.482 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 62.974 63.100 -0.210 0.000 0.800 122 P CB 0.000 31.622 31.700 -0.129 0.000 0.726