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 3hyc_1_A DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.031 0.000 1.165 8 L CA 0.000 54.854 54.840 0.023 0.000 0.813 8 L CB 0.000 42.068 42.059 0.015 0.000 0.961 9 A N 1.216 124.053 122.820 0.028 0.000 2.290 9 A HA 0.799 5.118 4.320 -0.001 0.000 0.310 9 A C -0.024 177.582 177.584 0.038 0.000 1.202 9 A CA -0.036 52.022 52.037 0.035 0.000 0.837 9 A CB 1.140 20.155 19.000 0.025 0.000 1.139 9 A HN 0.647 nan 8.150 nan 0.000 0.509 10 T N -1.814 112.776 114.554 0.060 0.000 2.927 10 T HA 0.345 4.694 4.350 -0.001 0.000 0.286 10 T C 0.963 175.691 174.700 0.046 0.000 1.040 10 T CA 0.016 62.161 62.100 0.075 0.000 1.010 10 T CB 0.722 69.675 68.868 0.142 0.000 1.177 10 T HN 1.349 nan 8.240 nan 0.000 0.546 11 C N -0.337 118.948 119.300 -0.026 0.000 2.539 11 C HA 0.343 4.802 4.460 -0.001 0.000 0.271 11 C C 1.262 176.060 174.990 -0.320 0.000 1.412 11 C CA -0.501 58.402 59.018 -0.193 0.000 1.729 11 C CB -2.569 24.998 27.740 -0.290 0.000 1.739 11 C HN 0.796 nan 8.230 nan 0.000 0.570 12 Y N 1.562 121.893 120.300 0.051 0.000 2.445 12 Y HA 0.499 5.049 4.550 -0.001 0.000 0.247 12 Y C 1.501 177.443 175.900 0.070 0.000 1.129 12 Y CA 0.652 58.792 58.100 0.067 0.000 1.251 12 Y CB 0.199 38.720 38.460 0.102 0.000 1.176 12 Y HN 0.583 nan 8.280 nan 0.000 0.522 13 G N 0.010 108.919 108.800 0.182 0.000 2.355 13 G HA2 0.019 3.978 3.960 -0.001 0.000 0.619 13 G HA3 0.019 3.978 3.960 -0.001 0.000 0.619 13 G C -3.248 171.733 174.900 0.135 0.000 1.337 13 G CA -1.560 43.621 45.100 0.135 0.000 0.993 13 G HN -0.231 nan 8.290 nan 0.000 0.599 14 P HA 0.476 nan 4.420 nan 0.000 0.272 14 P C 0.171 177.543 177.300 0.119 0.000 1.223 14 P CA -0.176 62.977 63.100 0.089 0.000 0.784 14 P CB 1.286 33.025 31.700 0.066 0.000 0.923 15 V N -1.240 118.730 119.914 0.094 0.000 3.040 15 V HA 0.728 4.847 4.120 -0.001 0.000 0.312 15 V C -0.075 176.060 176.094 0.069 0.000 1.115 15 V CA -1.077 61.285 62.300 0.104 0.000 0.998 15 V CB 1.581 33.425 31.823 0.035 0.000 1.042 15 V HN 0.616 nan 8.190 nan 0.000 0.433 16 S N 2.315 118.063 115.700 0.079 0.000 2.584 16 S HA 0.551 5.020 4.470 -0.001 0.000 0.270 16 S C 1.405 176.027 174.600 0.037 0.000 1.346 16 S CA 0.131 58.366 58.200 0.057 0.000 1.018 16 S CB 1.213 64.453 63.200 0.066 0.000 0.899 16 S HN 2.018 nan 8.310 nan 0.000 0.542 17 A N 1.753 124.591 122.820 0.030 0.000 1.908 17 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 17 A C 1.875 179.471 177.584 0.020 0.000 1.181 17 A CA 1.754 53.804 52.037 0.021 0.000 0.627 17 A CB -1.121 17.891 19.000 0.019 0.000 0.818 17 A HN 0.921 nan 8.150 nan 0.000 0.445 18 D N -0.159 120.257 120.400 0.028 0.000 2.106 18 D HA -0.145 4.494 4.640 -0.001 0.000 0.191 18 D C 2.108 178.425 176.300 0.029 0.000 0.997 18 D CA 1.699 55.717 54.000 0.030 0.000 0.834 18 D CB -0.635 40.188 40.800 0.039 0.000 0.956 18 D HN 0.209 nan 8.370 nan 0.000 0.448 19 V N 1.027 120.962 119.914 0.035 0.000 2.287 19 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 19 V C 2.457 178.538 176.094 -0.020 0.000 1.053 19 V CA 1.717 64.028 62.300 0.019 0.000 1.027 19 V CB -0.412 31.430 31.823 0.032 0.000 0.646 19 V HN 0.136 nan 8.190 nan 0.000 0.447 20 M N 0.466 120.054 119.600 -0.021 0.000 2.080 20 M HA -0.113 4.366 4.480 -0.001 0.000 0.260 20 M C 2.069 178.361 176.300 -0.013 0.000 1.068 20 M CA 2.266 57.550 55.300 -0.027 0.000 1.109 20 M CB -0.811 31.780 32.600 -0.015 0.000 1.342 20 M HN 0.281 nan 8.290 nan 0.000 0.405 21 A N -0.446 122.373 122.820 -0.001 0.000 1.902 21 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 21 A C 2.171 179.759 177.584 0.005 0.000 1.181 21 A CA 2.044 54.083 52.037 0.004 0.000 0.623 21 A CB -0.671 18.334 19.000 0.009 0.000 0.818 21 A HN 0.583 nan 8.150 nan 0.000 0.443 22 K N -0.331 120.074 120.400 0.008 0.000 2.032 22 K HA -0.097 4.222 4.320 -0.001 0.000 0.209 22 K C 2.273 178.877 176.600 0.006 0.000 1.048 22 K CA 1.266 57.561 56.287 0.014 0.000 0.927 22 K CB -0.353 32.161 32.500 0.024 0.000 0.712 22 K HN 0.441 nan 8.250 nan 0.000 0.441 23 A N 1.446 124.261 122.820 -0.009 0.000 1.972 23 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 23 A C 1.833 179.411 177.584 -0.008 0.000 1.169 23 A CA 1.508 53.535 52.037 -0.017 0.000 0.635 23 A CB -0.400 18.572 19.000 -0.047 0.000 0.810 23 A HN 0.322 nan 8.150 nan 0.000 0.446 24 E N 0.101 120.298 120.200 -0.006 0.000 2.118 24 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 24 E C 0.834 177.435 176.600 0.001 0.000 0.992 24 E CA 1.218 57.617 56.400 -0.002 0.000 0.804 24 E CB -0.112 29.587 29.700 -0.000 0.000 0.741 24 E HN 0.584 nan 8.360 nan 0.000 0.458 25 N N 0.321 119.024 118.700 0.004 0.000 2.270 25 N HA 0.034 4.773 4.740 -0.001 0.000 0.198 25 N C -0.243 175.272 175.510 0.008 0.000 1.117 25 N CA 0.183 53.237 53.050 0.006 0.000 0.845 25 N CB 0.634 39.126 38.487 0.008 0.000 0.980 25 N HN 0.064 nan 8.380 nan 0.000 0.486 26 I N 1.631 122.206 120.570 0.009 0.000 2.452 26 I HA 0.070 4.239 4.170 -0.001 0.000 0.287 26 I C 1.398 177.519 176.117 0.007 0.000 1.079 26 I CA 0.291 61.599 61.300 0.013 0.000 1.387 26 I CB 0.734 38.743 38.000 0.015 0.000 1.404 26 I HN -0.086 nan 8.210 nan 0.000 0.522 27 R N 4.619 125.123 120.500 0.006 0.000 2.404 27 R HA 0.307 4.647 4.340 -0.001 0.000 0.237 27 R C -0.496 175.801 176.300 -0.004 0.000 0.907 27 R CA -0.222 55.877 56.100 -0.002 0.000 1.063 27 R CB 0.761 31.055 30.300 -0.009 0.000 1.134 27 R HN 0.438 nan 8.270 nan 0.000 0.529 28 L N 0.914 122.139 121.223 0.005 0.000 2.505 28 L HA 0.443 4.782 4.340 -0.001 0.000 0.266 28 L C -1.848 175.036 176.870 0.024 0.000 0.954 28 L CA -0.946 53.897 54.840 0.005 0.000 0.852 28 L CB 1.977 44.031 42.059 -0.009 0.000 1.282 28 L HN -0.157 nan 8.230 nan 0.000 0.403 29 L N 6.425 127.656 121.223 0.014 0.000 2.294 29 L HA 0.618 4.958 4.340 -0.001 0.000 0.283 29 L C -1.000 175.859 176.870 -0.019 0.000 1.015 29 L CA -0.074 54.770 54.840 0.006 0.000 0.831 29 L CB 0.944 43.004 42.059 0.001 0.000 1.217 29 L HN 0.562 nan 8.230 nan 0.000 0.420 30 I N 6.182 126.723 120.570 -0.048 0.000 2.325 30 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 30 I C -0.545 175.357 176.117 -0.360 0.000 1.019 30 I CA -0.300 60.908 61.300 -0.152 0.000 1.302 30 I CB 0.898 38.839 38.000 -0.097 0.000 1.401 30 I HN 0.452 nan 8.210 nan 0.000 0.485 31 L N 5.611 126.680 121.223 -0.256 0.000 2.341 31 L HA 0.408 4.747 4.340 -0.001 0.000 0.278 31 L C -0.345 176.406 176.870 -0.198 0.000 1.005 31 L CA -0.711 53.995 54.840 -0.223 0.000 0.818 31 L CB 1.804 43.817 42.059 -0.077 0.000 1.259 31 L HN 0.506 nan 8.230 nan 0.000 0.418 32 D N 1.327 121.612 120.400 -0.192 0.000 2.341 32 D HA 0.218 4.858 4.640 -0.001 0.000 0.245 32 D C 0.582 176.909 176.300 0.045 0.000 1.106 32 D CA -0.317 53.657 54.000 -0.043 0.000 0.905 32 D CB 1.890 42.712 40.800 0.036 0.000 1.202 32 D HN 0.177 nan 8.370 nan 0.000 0.426 33 V N 1.992 121.959 119.914 0.089 0.000 2.249 33 V HA -0.042 4.078 4.120 -0.001 0.000 0.239 33 V C 0.445 176.598 176.094 0.100 0.000 1.038 33 V CA 1.048 63.435 62.300 0.144 0.000 1.005 33 V CB -0.356 31.567 31.823 0.167 0.000 0.646 33 V HN 0.621 nan 8.190 nan 0.000 0.455 34 D N 0.643 121.085 120.400 0.070 0.000 2.339 34 D HA 0.388 5.027 4.640 -0.001 0.000 0.256 34 D C 1.069 177.393 176.300 0.040 0.000 1.214 34 D CA 1.192 55.214 54.000 0.037 0.000 0.877 34 D CB 0.931 41.751 40.800 0.032 0.000 1.111 34 D HN 0.543 nan 8.370 nan 0.000 0.478 35 G N 1.322 110.137 108.800 0.025 0.000 2.176 35 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 35 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 35 G C 0.731 175.657 174.900 0.044 0.000 0.979 35 G CA 0.326 45.445 45.100 0.031 0.000 0.641 35 G HN 0.473 nan 8.290 nan 0.000 0.530 36 V N -0.472 119.474 119.914 0.054 0.000 3.449 36 V HA 0.334 4.454 4.120 -0.001 0.000 0.208 36 V C 2.382 178.522 176.094 0.077 0.000 1.269 36 V CA 1.029 63.365 62.300 0.060 0.000 1.301 36 V CB -0.366 31.490 31.823 0.056 0.000 1.306 36 V HN 0.174 nan 8.190 nan 0.000 0.531 37 L N 1.206 122.496 121.223 0.111 0.000 2.240 37 L HA 0.097 4.436 4.340 -0.001 0.000 0.211 37 L C 1.311 178.279 176.870 0.163 0.000 1.106 37 L CA 1.081 56.042 54.840 0.201 0.000 0.793 37 L CB -0.011 42.247 42.059 0.332 0.000 0.927 37 L HN 0.522 nan 8.230 nan 0.000 0.446 38 S N -1.681 114.038 115.700 0.031 0.000 2.704 38 S HA 0.156 4.625 4.470 -0.001 0.000 0.305 38 S C 0.376 174.961 174.600 -0.026 0.000 1.107 38 S CA -0.513 57.628 58.200 -0.097 0.000 0.993 38 S CB 1.538 64.617 63.200 -0.201 0.000 1.110 38 S HN 0.239 nan 8.310 nan 0.000 0.534 39 D N -0.468 119.918 120.400 -0.022 0.000 2.358 39 D HA 0.156 4.795 4.640 -0.001 0.000 0.241 39 D C 1.371 177.666 176.300 -0.008 0.000 1.094 39 D CA 0.641 54.646 54.000 0.008 0.000 0.907 39 D CB -1.064 39.761 40.800 0.042 0.000 0.893 39 D HN 1.293 nan 8.370 nan 0.000 0.528 40 G N -0.381 108.407 108.800 -0.018 0.000 2.155 40 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 40 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 40 G C 0.055 174.925 174.900 -0.050 0.000 0.983 40 G CA 0.560 45.647 45.100 -0.021 0.000 0.676 40 G HN 0.448 nan 8.290 nan 0.000 0.528 41 L N -0.572 120.605 121.223 -0.077 0.000 2.304 41 L HA 0.858 5.197 4.340 -0.001 0.000 0.268 41 L C 0.283 177.065 176.870 -0.147 0.000 1.010 41 L CA -1.295 53.442 54.840 -0.172 0.000 0.813 41 L CB 2.053 43.901 42.059 -0.350 0.000 1.315 41 L HN 0.167 nan 8.230 nan 0.000 0.445 42 I N 0.426 120.871 120.570 -0.210 0.000 2.500 42 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 42 I C -1.464 174.574 176.117 -0.132 0.000 1.063 42 I CA -0.339 60.911 61.300 -0.085 0.000 1.062 42 I CB 1.233 39.214 38.000 -0.032 0.000 1.223 42 I HN 0.357 nan 8.210 nan 0.000 0.435 43 Y N 7.654 127.936 120.300 -0.030 0.000 2.425 43 Y HA 0.490 5.039 4.550 -0.001 0.000 0.347 43 Y C 0.077 175.970 175.900 -0.012 0.000 0.976 43 Y CA -0.420 57.667 58.100 -0.021 0.000 1.190 43 Y CB 0.926 39.372 38.460 -0.024 0.000 1.136 43 Y HN 0.381 nan 8.280 nan 0.000 0.517 44 M N 2.648 122.307 119.600 0.098 0.000 2.436 44 M HA 0.636 5.115 4.480 -0.001 0.000 0.331 44 M C 0.487 176.821 176.300 0.057 0.000 1.135 44 M CA -0.496 54.842 55.300 0.063 0.000 0.987 44 M CB 2.035 34.653 32.600 0.030 0.000 1.687 44 M HN 0.803 nan 8.290 nan 0.000 0.445 45 G N 0.458 109.286 108.800 0.047 0.000 2.644 45 G HA2 0.327 4.286 3.960 -0.001 0.000 0.307 45 G HA3 0.327 4.286 3.960 -0.001 0.000 0.307 45 G C 0.108 175.023 174.900 0.026 0.000 1.250 45 G CA -0.594 44.528 45.100 0.037 0.000 0.996 45 G HN 0.707 nan 8.290 nan 0.000 0.489 46 N N -0.568 118.145 118.700 0.021 0.000 2.494 46 N HA -0.051 4.688 4.740 -0.001 0.000 0.182 46 N C 1.131 176.650 175.510 0.015 0.000 1.076 46 N CA 0.489 53.549 53.050 0.016 0.000 0.908 46 N CB 0.181 38.676 38.487 0.014 0.000 0.967 46 N HN 0.545 nan 8.380 nan 0.000 0.449 47 N N -0.627 118.083 118.700 0.016 0.000 2.235 47 N HA 0.178 4.918 4.740 -0.001 0.000 0.209 47 N C 0.442 175.962 175.510 0.016 0.000 1.122 47 N CA 0.153 53.211 53.050 0.015 0.000 0.845 47 N CB 0.835 39.330 38.487 0.013 0.000 1.004 47 N HN 0.093 nan 8.380 nan 0.000 0.499 48 G N 1.146 109.957 108.800 0.019 0.000 2.132 48 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.234 48 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.234 48 G C -0.455 174.460 174.900 0.025 0.000 0.989 48 G CA -0.364 44.749 45.100 0.021 0.000 0.676 48 G HN 0.317 nan 8.290 nan 0.000 0.522 49 E N 0.578 120.794 120.200 0.028 0.000 2.344 49 E HA 0.495 4.844 4.350 -0.001 0.000 0.270 49 E C 0.250 176.876 176.600 0.043 0.000 1.021 49 E CA 0.075 56.494 56.400 0.032 0.000 0.887 49 E CB 1.094 30.812 29.700 0.030 0.000 0.997 49 E HN 0.478 nan 8.360 nan 0.000 0.429 50 E N 3.556 123.784 120.200 0.046 0.000 2.216 50 E HA 0.357 4.706 4.350 -0.001 0.000 0.260 50 E C -1.470 175.168 176.600 0.063 0.000 0.880 50 E CA -0.637 55.800 56.400 0.060 0.000 0.765 50 E CB 0.601 30.332 29.700 0.052 0.000 1.174 50 E HN 0.302 nan 8.360 nan 0.000 0.417 51 L N 3.475 124.750 121.223 0.087 0.000 2.333 51 L HA 0.597 4.936 4.340 -0.001 0.000 0.269 51 L C -0.361 176.565 176.870 0.093 0.000 1.010 51 L CA -0.635 54.231 54.840 0.043 0.000 0.818 51 L CB 1.930 43.953 42.059 -0.059 0.000 1.306 51 L HN 0.424 nan 8.230 nan 0.000 0.430 52 K N 0.759 121.146 120.400 -0.022 0.000 2.477 52 K HA 0.862 5.181 4.320 -0.001 0.000 0.255 52 K C -1.297 175.109 176.600 -0.323 0.000 0.952 52 K CA -0.892 55.332 56.287 -0.105 0.000 0.826 52 K CB 2.402 34.768 32.500 -0.222 0.000 1.331 52 K HN 0.629 nan 8.250 nan 0.000 0.437 53 A N 2.648 125.287 122.820 -0.301 0.000 2.260 53 A HA 0.656 4.975 4.320 -0.001 0.000 0.314 53 A C -1.065 176.274 177.584 -0.409 0.000 1.257 53 A CA -0.448 51.426 52.037 -0.272 0.000 0.871 53 A CB -0.124 18.825 19.000 -0.084 0.000 1.166 53 A HN 0.554 nan 8.150 nan 0.000 0.522 54 F N 0.888 120.853 119.950 0.026 0.000 2.497 54 F HA 0.435 4.961 4.527 -0.001 0.000 0.331 54 F C 0.654 176.471 175.800 0.029 0.000 1.060 54 F CA -0.594 57.424 58.000 0.031 0.000 0.989 54 F CB 1.754 40.769 39.000 0.025 0.000 1.245 54 F HN 0.657 nan 8.300 nan 0.000 0.486 55 N N -0.193 118.655 118.700 0.247 0.000 2.421 55 N HA 0.315 5.055 4.740 -0.001 0.000 0.285 55 N C 0.373 175.963 175.510 0.133 0.000 1.027 55 N CA -0.349 52.790 53.050 0.148 0.000 0.918 55 N CB 1.773 40.331 38.487 0.118 0.000 1.152 55 N HN 0.457 nan 8.380 nan 0.000 0.485 56 V N 3.864 123.839 119.914 0.102 0.000 2.343 56 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 56 V C 2.151 178.306 176.094 0.103 0.000 1.051 56 V CA 1.671 64.025 62.300 0.090 0.000 1.036 56 V CB -0.439 31.424 31.823 0.066 0.000 0.654 56 V HN 0.702 nan 8.190 nan 0.000 0.451 57 R N -0.488 120.068 120.500 0.093 0.000 2.148 57 R HA -0.105 4.234 4.340 -0.001 0.000 0.223 57 R C 1.890 178.280 176.300 0.150 0.000 1.088 57 R CA 1.268 57.430 56.100 0.104 0.000 0.985 57 R CB -0.384 29.955 30.300 0.064 0.000 0.880 57 R HN 0.522 nan 8.270 nan 0.000 0.451 58 D N 0.070 120.546 120.400 0.127 0.000 2.144 58 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 58 D C 1.890 178.255 176.300 0.107 0.000 0.984 58 D CA 1.376 55.447 54.000 0.119 0.000 0.834 58 D CB -0.433 40.435 40.800 0.113 0.000 0.955 58 D HN 0.321 nan 8.370 nan 0.000 0.465 59 G N -0.263 108.598 108.800 0.102 0.000 2.440 59 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.218 59 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.218 59 G C 1.624 176.577 174.900 0.089 0.000 1.154 59 G CA 0.763 45.904 45.100 0.068 0.000 0.767 59 G HN 0.308 nan 8.290 nan 0.000 0.552 60 Y N 1.851 122.163 120.300 0.021 0.000 2.128 60 Y HA -0.079 4.470 4.550 -0.001 0.000 0.284 60 Y C 2.826 178.741 175.900 0.025 0.000 1.154 60 Y CA 1.803 59.916 58.100 0.022 0.000 1.149 60 Y CB -0.497 37.980 38.460 0.028 0.000 0.976 60 Y HN 0.140 nan 8.280 nan 0.000 0.505 61 G N 0.210 109.134 108.800 0.207 0.000 2.440 61 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 61 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 61 G C 1.681 176.589 174.900 0.013 0.000 1.154 61 G CA 1.394 46.562 45.100 0.115 0.000 0.767 61 G HN 0.507 nan 8.290 nan 0.000 0.552 62 I N 0.127 120.702 120.570 0.009 0.000 2.315 62 I HA -0.090 4.080 4.170 -0.001 0.000 0.248 62 I C 2.869 178.953 176.117 -0.054 0.000 1.117 62 I CA 0.658 61.948 61.300 -0.017 0.000 1.404 62 I CB -0.073 37.920 38.000 -0.013 0.000 1.071 62 I HN 0.023 nan 8.210 nan 0.000 0.419 63 R N -0.088 120.356 120.500 -0.093 0.000 2.148 63 R HA -0.064 4.275 4.340 -0.001 0.000 0.223 63 R C 2.312 178.511 176.300 -0.167 0.000 1.088 63 R CA 1.027 57.049 56.100 -0.130 0.000 0.985 63 R CB -0.941 29.266 30.300 -0.156 0.000 0.880 63 R HN 0.416 nan 8.270 nan 0.000 0.451 64 C N 0.568 119.738 119.300 -0.217 0.000 2.453 64 C HA -0.026 4.433 4.460 -0.001 0.000 0.277 64 C C 2.978 177.918 174.990 -0.084 0.000 1.262 64 C CA 0.881 59.791 59.018 -0.179 0.000 1.718 64 C CB -0.956 26.684 27.740 -0.166 0.000 2.031 64 C HN 0.552 nan 8.230 nan 0.000 0.480 65 A N 0.201 122.988 122.820 -0.054 0.000 1.877 65 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 65 A C 2.099 179.667 177.584 -0.025 0.000 1.186 65 A CA 1.551 53.572 52.037 -0.026 0.000 0.620 65 A CB -0.665 18.328 19.000 -0.012 0.000 0.822 65 A HN 0.611 nan 8.150 nan 0.000 0.443 66 L N -0.204 121.000 121.223 -0.032 0.000 2.093 66 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 66 L C 2.794 179.648 176.870 -0.026 0.000 1.085 66 L CA 1.747 56.573 54.840 -0.022 0.000 0.755 66 L CB -0.507 41.537 42.059 -0.025 0.000 0.904 66 L HN 0.667 nan 8.230 nan 0.000 0.435 67 T N -5.930 108.598 114.554 -0.043 0.000 3.081 67 T HA 0.035 4.384 4.350 -0.001 0.000 0.255 67 T C 1.265 175.947 174.700 -0.031 0.000 1.113 67 T CA 0.330 62.407 62.100 -0.040 0.000 1.082 67 T CB 0.082 68.917 68.868 -0.055 0.000 0.939 67 T HN 0.074 nan 8.240 nan 0.000 0.506 68 S N 1.902 117.584 115.700 -0.029 0.000 2.552 68 S HA 0.282 4.752 4.470 -0.001 0.000 0.246 68 S C 0.024 174.617 174.600 -0.012 0.000 1.019 68 S CA -0.311 57.877 58.200 -0.019 0.000 1.045 68 S CB -0.399 62.790 63.200 -0.019 0.000 0.784 68 S HN 0.489 nan 8.310 nan 0.000 0.453 69 D N 0.985 121.379 120.400 -0.010 0.000 3.041 69 D HA -0.163 4.476 4.640 -0.001 0.000 0.220 69 D C -0.640 175.659 176.300 -0.002 0.000 1.157 69 D CA 0.629 54.626 54.000 -0.004 0.000 0.876 69 D CB -1.481 39.317 40.800 -0.004 0.000 1.107 69 D HN 0.512 nan 8.370 nan 0.000 0.422 70 I N 0.932 121.501 120.570 -0.002 0.000 2.355 70 I HA 0.197 4.367 4.170 -0.001 0.000 0.288 70 I C 0.787 176.908 176.117 0.006 0.000 0.999 70 I CA -0.853 60.448 61.300 0.001 0.000 1.163 70 I CB 1.466 39.466 38.000 -0.000 0.000 1.316 70 I HN -0.169 nan 8.210 nan 0.000 0.454 71 E N 4.932 125.137 120.200 0.009 0.000 2.383 71 E HA 0.342 4.691 4.350 -0.001 0.000 0.264 71 E C -0.813 175.802 176.600 0.025 0.000 1.050 71 E CA -0.130 56.285 56.400 0.025 0.000 0.896 71 E CB 2.092 31.795 29.700 0.006 0.000 0.982 71 E HN 0.234 nan 8.360 nan 0.000 0.424 72 V N 1.339 121.285 119.914 0.053 0.000 2.604 72 V HA 0.707 4.826 4.120 -0.001 0.000 0.305 72 V C -0.229 175.916 176.094 0.084 0.000 1.043 72 V CA -0.736 61.590 62.300 0.043 0.000 0.888 72 V CB 1.674 33.511 31.823 0.024 0.000 0.995 72 V HN 0.750 nan 8.190 nan 0.000 0.429 73 A N 5.018 127.876 122.820 0.064 0.000 2.498 73 A HA 0.975 5.295 4.320 -0.001 0.000 0.298 73 A C -1.283 176.344 177.584 0.072 0.000 1.075 73 A CA -0.563 51.544 52.037 0.117 0.000 0.714 73 A CB 1.610 20.691 19.000 0.134 0.000 1.299 73 A HN 0.732 nan 8.150 nan 0.000 0.407 74 I N 1.386 122.031 120.570 0.124 0.000 2.533 74 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 74 I C -1.170 175.043 176.117 0.160 0.000 1.056 74 I CA -0.233 61.120 61.300 0.088 0.000 1.057 74 I CB 2.068 40.108 38.000 0.067 0.000 1.240 74 I HN 0.505 nan 8.210 nan 0.000 0.423 75 I N 5.075 125.718 120.570 0.122 0.000 2.389 75 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 75 I C -0.276 175.920 176.117 0.132 0.000 0.999 75 I CA -0.147 61.244 61.300 0.153 0.000 1.129 75 I CB 1.922 39.986 38.000 0.105 0.000 1.288 75 I HN 0.454 nan 8.210 nan 0.000 0.444 76 T N 3.838 118.475 114.554 0.139 0.000 2.876 76 T HA 0.304 4.653 4.350 -0.001 0.000 0.289 76 T C 1.108 175.867 174.700 0.098 0.000 1.014 76 T CA -0.374 61.793 62.100 0.112 0.000 0.986 76 T CB 1.934 70.867 68.868 0.108 0.000 1.021 76 T HN 0.814 nan 8.240 nan 0.000 0.458 77 G N 2.387 111.236 108.800 0.082 0.000 2.440 77 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.218 77 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.218 77 G C 0.524 175.461 174.900 0.061 0.000 1.154 77 G CA 1.086 46.226 45.100 0.066 0.000 0.767 77 G HN 0.826 nan 8.290 nan 0.000 0.552 78 R N -2.185 118.352 120.500 0.063 0.000 2.789 78 R HA 0.382 4.722 4.340 -0.001 0.000 0.279 78 R C -0.940 175.394 176.300 0.056 0.000 1.010 78 R CA -0.918 55.217 56.100 0.058 0.000 0.855 78 R CB 0.458 30.786 30.300 0.047 0.000 1.312 78 R HN -0.067 nan 8.270 nan 0.000 0.479 79 K N 0.535 120.964 120.400 0.048 0.000 2.511 79 K HA 0.153 4.472 4.320 -0.001 0.000 0.277 79 K C -1.110 175.518 176.600 0.046 0.000 1.025 79 K CA 1.219 57.531 56.287 0.042 0.000 1.112 79 K CB 0.291 32.809 32.500 0.030 0.000 0.859 79 K HN 0.588 nan 8.250 nan 0.000 0.485 80 A N 4.762 127.613 122.820 0.052 0.000 2.402 80 A HA 0.195 4.514 4.320 -0.001 0.000 0.291 80 A C 0.426 178.043 177.584 0.056 0.000 1.051 80 A CA -0.812 51.261 52.037 0.061 0.000 0.716 80 A CB 1.423 20.473 19.000 0.083 0.000 1.223 80 A HN 0.882 nan 8.150 nan 0.000 0.425 81 K N 1.572 122.001 120.400 0.048 0.000 2.103 81 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 81 K C 1.719 178.350 176.600 0.051 0.000 1.048 81 K CA 2.105 58.416 56.287 0.038 0.000 0.930 81 K CB -0.342 32.177 32.500 0.031 0.000 0.716 81 K HN 0.858 nan 8.250 nan 0.000 0.444 82 L N -1.438 119.836 121.223 0.084 0.000 2.131 82 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 82 L C 1.994 178.954 176.870 0.149 0.000 1.092 82 L CA 1.224 56.145 54.840 0.135 0.000 0.759 82 L CB -0.834 41.334 42.059 0.183 0.000 0.903 82 L HN -0.207 nan 8.230 nan 0.000 0.435 83 V N 0.221 120.215 119.914 0.134 0.000 2.323 83 V HA -0.165 3.954 4.120 -0.001 0.000 0.244 83 V C 2.661 178.748 176.094 -0.012 0.000 1.041 83 V CA 1.819 64.169 62.300 0.084 0.000 1.025 83 V CB -0.552 31.342 31.823 0.119 0.000 0.656 83 V HN 0.495 nan 8.190 nan 0.000 0.451 84 E N 0.124 120.327 120.200 0.005 0.000 2.070 84 E HA -0.287 4.063 4.350 -0.001 0.000 0.197 84 E C 1.958 178.534 176.600 -0.040 0.000 1.004 84 E CA 1.804 58.192 56.400 -0.019 0.000 0.805 84 E CB -0.214 29.482 29.700 -0.008 0.000 0.744 84 E HN 0.569 nan 8.360 nan 0.000 0.451 85 D N -0.232 120.152 120.400 -0.027 0.000 2.144 85 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 85 D C 1.955 178.204 176.300 -0.085 0.000 0.978 85 D CA 0.795 54.773 54.000 -0.036 0.000 0.833 85 D CB -0.126 40.672 40.800 -0.004 0.000 0.961 85 D HN -0.073 nan 8.370 nan 0.000 0.470 86 R N 0.481 120.889 120.500 -0.155 0.000 2.096 86 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 86 R C 2.010 178.164 176.300 -0.243 0.000 1.127 86 R CA 1.111 57.017 56.100 -0.323 0.000 0.968 86 R CB -0.984 28.827 30.300 -0.814 0.000 0.861 86 R HN 0.188 nan 8.270 nan 0.000 0.440 87 C N -0.349 118.847 119.300 -0.174 0.000 2.446 87 C HA 0.176 4.635 4.460 -0.001 0.000 0.279 87 C C 2.647 177.583 174.990 -0.090 0.000 1.366 87 C CA 0.436 59.383 59.018 -0.118 0.000 1.763 87 C CB -1.116 26.575 27.740 -0.081 0.000 1.929 87 C HN 0.626 nan 8.230 nan 0.000 0.509 88 A N 0.728 123.500 122.820 -0.081 0.000 1.898 88 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 88 A C 2.211 179.760 177.584 -0.060 0.000 1.181 88 A CA 2.359 54.358 52.037 -0.063 0.000 0.620 88 A CB -0.991 17.979 19.000 -0.050 0.000 0.819 88 A HN 0.532 nan 8.150 nan 0.000 0.442 89 T N 0.500 115.013 114.554 -0.069 0.000 2.777 89 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 89 T C 1.610 176.276 174.700 -0.057 0.000 1.040 89 T CA 1.449 63.514 62.100 -0.058 0.000 1.141 89 T CB -0.297 68.534 68.868 -0.063 0.000 0.868 89 T HN 0.352 nan 8.240 nan 0.000 0.444 90 L N 0.226 121.405 121.223 -0.074 0.000 2.558 90 L HA 0.290 4.629 4.340 -0.001 0.000 0.225 90 L C 1.930 178.766 176.870 -0.056 0.000 1.128 90 L CA 0.336 55.137 54.840 -0.065 0.000 0.868 90 L CB -0.453 41.558 42.059 -0.079 0.000 1.006 90 L HN 0.500 nan 8.230 nan 0.000 0.454 91 G N 1.240 110.006 108.800 -0.057 0.000 2.143 91 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 91 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 91 G C 0.234 175.106 174.900 -0.048 0.000 0.991 91 G CA -0.199 44.870 45.100 -0.051 0.000 0.689 91 G HN 0.310 nan 8.290 nan 0.000 0.522 92 I N 1.785 122.326 120.570 -0.049 0.000 2.517 92 I HA 0.193 4.363 4.170 -0.001 0.000 0.285 92 I C 1.918 178.004 176.117 -0.053 0.000 1.106 92 I CA 0.842 62.123 61.300 -0.032 0.000 1.402 92 I CB 0.941 38.922 38.000 -0.031 0.000 1.399 92 I HN 0.324 nan 8.210 nan 0.000 0.535 93 T N 0.687 115.198 114.554 -0.073 0.000 3.034 93 T HA 0.040 4.390 4.350 -0.001 0.000 0.248 93 T C 0.739 175.308 174.700 -0.219 0.000 1.040 93 T CA 0.161 62.158 62.100 -0.172 0.000 1.107 93 T CB -0.224 68.493 68.868 -0.252 0.000 0.932 93 T HN 0.501 nan 8.240 nan 0.000 0.474 94 H N 1.398 120.460 119.070 -0.014 0.000 3.118 94 H HA 0.552 5.107 4.556 -0.002 0.000 0.266 94 H C -0.899 174.453 175.328 0.040 0.000 1.465 94 H CA -0.530 55.524 56.048 0.009 0.000 1.460 94 H CB -0.003 29.810 29.762 0.086 0.000 1.661 94 H HN 0.129 nan 8.280 nan 0.000 0.516 95 L N 3.985 125.211 121.223 0.005 0.000 2.356 95 L HA 0.350 4.689 4.340 -0.001 0.000 0.277 95 L C -1.704 175.118 176.870 -0.081 0.000 0.996 95 L CA -0.840 54.019 54.840 0.032 0.000 0.822 95 L CB 0.609 42.663 42.059 -0.009 0.000 1.256 95 L HN 0.369 nan 8.230 nan 0.000 0.413 96 Y N 3.801 124.136 120.300 0.057 0.000 2.388 96 Y HA 0.541 5.090 4.550 -0.002 0.000 0.328 96 Y C -0.244 175.686 175.900 0.051 0.000 0.963 96 Y CA -0.485 57.649 58.100 0.056 0.000 1.240 96 Y CB 1.387 39.888 38.460 0.068 0.000 1.118 96 Y HN 0.486 nan 8.280 nan 0.000 0.484 97 Q N 1.779 121.662 119.800 0.139 0.000 2.322 97 Q HA 0.560 4.900 4.340 -0.001 0.000 0.265 97 Q C 0.335 176.391 176.000 0.093 0.000 0.985 97 Q CA -0.446 55.419 55.803 0.103 0.000 0.849 97 Q CB 2.064 30.839 28.738 0.061 0.000 1.274 97 Q HN 1.006 nan 8.270 nan 0.000 0.449 98 G N 2.065 110.919 108.800 0.090 0.000 2.145 98 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.176 98 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.176 98 G C -0.333 174.616 174.900 0.080 0.000 1.013 98 G CA -0.624 44.521 45.100 0.074 0.000 0.689 98 G HN 0.396 nan 8.290 nan 0.000 0.506 99 Q N 1.106 120.962 119.800 0.093 0.000 2.406 99 Q HA 0.551 4.890 4.340 -0.001 0.000 0.242 99 Q C 1.614 177.649 176.000 0.059 0.000 1.036 99 Q CA 0.458 56.310 55.803 0.082 0.000 0.904 99 Q CB 1.138 29.932 28.738 0.093 0.000 1.244 99 Q HN 0.418 nan 8.270 nan 0.000 0.478 100 S N 2.369 118.097 115.700 0.046 0.000 2.378 100 S HA -0.141 4.328 4.470 -0.001 0.000 0.221 100 S C 1.126 175.743 174.600 0.028 0.000 1.037 100 S CA 0.909 59.129 58.200 0.033 0.000 1.069 100 S CB -0.182 63.034 63.200 0.027 0.000 1.006 100 S HN 0.619 nan 8.310 nan 0.000 0.423 101 N N 1.022 119.735 118.700 0.023 0.000 2.240 101 N HA 0.118 4.857 4.740 -0.001 0.000 0.250 101 N C 0.769 176.287 175.510 0.013 0.000 1.316 101 N CA 0.490 53.547 53.050 0.011 0.000 0.894 101 N CB 0.250 38.743 38.487 0.009 0.000 1.101 101 N HN 0.289 nan 8.380 nan 0.000 0.491 102 K N -0.413 119.984 120.400 -0.005 0.000 2.620 102 K HA 0.229 4.549 4.320 -0.001 0.000 0.208 102 K C 1.743 178.343 176.600 0.001 0.000 1.582 102 K CA -0.048 56.239 56.287 0.000 0.000 1.083 102 K CB 0.213 32.713 32.500 -0.001 0.000 1.420 102 K HN 0.267 nan 8.250 nan 0.000 0.582 103 L N 1.683 122.896 121.223 -0.015 0.000 2.083 103 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 103 L C 2.075 179.003 176.870 0.096 0.000 1.083 103 L CA 0.977 55.846 54.840 0.049 0.000 0.752 103 L CB -0.383 41.674 42.059 -0.002 0.000 0.899 103 L HN 0.167 nan 8.230 nan 0.000 0.433 104 I N 0.254 120.842 120.570 0.029 0.000 2.163 104 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 104 I C 2.851 178.940 176.117 -0.047 0.000 1.085 104 I CA 1.766 63.071 61.300 0.008 0.000 1.347 104 I CB -1.579 36.431 38.000 0.016 0.000 1.044 104 I HN 0.198 nan 8.210 nan 0.000 0.408 105 A N 0.737 123.482 122.820 -0.125 0.000 1.902 105 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 105 A C 2.363 179.717 177.584 -0.383 0.000 1.181 105 A CA 1.429 53.186 52.037 -0.467 0.000 0.623 105 A CB -1.179 17.411 19.000 -0.683 0.000 0.818 105 A HN 0.412 nan 8.150 nan 0.000 0.443 106 F N 1.528 121.312 119.950 -0.278 0.000 2.091 106 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 106 F C 2.510 178.229 175.800 -0.134 0.000 1.103 106 F CA 2.140 60.035 58.000 -0.174 0.000 1.228 106 F CB -0.261 38.672 39.000 -0.112 0.000 0.984 106 F HN 0.218 nan 8.300 nan 0.000 0.477 107 S N -0.170 115.411 115.700 -0.197 0.000 2.370 107 S HA -0.291 4.178 4.470 -0.001 0.000 0.226 107 S C 1.602 176.069 174.600 -0.222 0.000 1.033 107 S CA 1.715 59.765 58.200 -0.250 0.000 1.011 107 S CB -0.670 62.485 63.200 -0.075 0.000 0.852 107 S HN 0.600 nan 8.310 nan 0.000 0.457 108 D N 1.025 121.337 120.400 -0.147 0.000 2.144 108 D HA -0.033 4.606 4.640 -0.001 0.000 0.199 108 D C 1.830 178.090 176.300 -0.065 0.000 0.984 108 D CA 0.804 54.771 54.000 -0.056 0.000 0.834 108 D CB -0.195 40.643 40.800 0.064 0.000 0.955 108 D HN 0.284 nan 8.370 nan 0.000 0.465 109 L N -0.033 121.103 121.223 -0.144 0.000 2.017 109 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 109 L C 2.516 179.264 176.870 -0.204 0.000 1.073 109 L CA 0.524 55.275 54.840 -0.149 0.000 0.745 109 L CB -0.375 41.578 42.059 -0.176 0.000 0.894 109 L HN 0.225 nan 8.230 nan 0.000 0.432 110 L N -0.094 120.936 121.223 -0.321 0.000 2.013 110 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 110 L C 2.601 179.363 176.870 -0.181 0.000 1.073 110 L CA 2.156 56.812 54.840 -0.308 0.000 0.753 110 L CB -0.811 40.972 42.059 -0.460 0.000 0.890 110 L HN 0.494 nan 8.230 nan 0.000 0.432 111 E N 0.653 120.764 120.200 -0.148 0.000 2.028 111 E HA -0.206 4.144 4.350 -0.001 0.000 0.190 111 E C 1.473 178.037 176.600 -0.059 0.000 0.984 111 E CA 0.947 57.294 56.400 -0.088 0.000 0.800 111 E CB 0.089 29.748 29.700 -0.068 0.000 0.758 111 E HN 0.244 nan 8.360 nan 0.000 0.448 112 K N 0.289 120.663 120.400 -0.044 0.000 2.790 112 K HA 0.150 4.469 4.320 -0.001 0.000 0.229 112 K C 0.396 176.981 176.600 -0.025 0.000 1.040 112 K CA -0.045 56.234 56.287 -0.012 0.000 1.211 112 K CB 0.204 32.722 32.500 0.029 0.000 1.002 112 K HN 0.235 nan 8.250 nan 0.000 0.479 113 L N -1.362 119.828 121.223 -0.056 0.000 3.888 113 L HA 0.183 4.522 4.340 -0.001 0.000 0.369 113 L C 0.048 176.886 176.870 -0.055 0.000 1.200 113 L CA -0.199 54.604 54.840 -0.062 0.000 1.268 113 L CB 0.744 42.736 42.059 -0.111 0.000 1.573 113 L HN 0.130 nan 8.230 nan 0.000 0.632 114 A N 1.306 124.093 122.820 -0.054 0.000 2.640 114 A HA -0.226 4.093 4.320 -0.001 0.000 0.300 114 A C 0.005 177.557 177.584 -0.053 0.000 1.499 114 A CA 0.983 52.992 52.037 -0.048 0.000 0.759 114 A CB -2.201 16.780 19.000 -0.031 0.000 1.048 114 A HN 0.393 nan 8.150 nan 0.000 0.450 115 I N -0.634 119.891 120.570 -0.075 0.000 2.493 115 I HA 0.626 4.795 4.170 -0.001 0.000 0.298 115 I C 0.744 176.810 176.117 -0.084 0.000 0.998 115 I CA -0.176 61.081 61.300 -0.073 0.000 1.137 115 I CB 1.994 39.944 38.000 -0.084 0.000 1.310 115 I HN 0.547 nan 8.210 nan 0.000 0.445 116 A N 6.585 129.372 122.820 -0.054 0.000 2.264 116 A HA 0.591 4.910 4.320 -0.001 0.000 0.304 116 A C -2.043 175.527 177.584 -0.024 0.000 1.100 116 A CA -1.387 50.624 52.037 -0.044 0.000 0.839 116 A CB 0.157 19.145 19.000 -0.020 0.000 1.121 116 A HN 0.518 nan 8.150 nan 0.000 0.496 117 P HA -0.175 nan 4.420 nan 0.000 0.215 117 P C 1.155 178.516 177.300 0.101 0.000 1.153 117 P CA 1.573 64.745 63.100 0.121 0.000 0.853 117 P CB 0.045 31.842 31.700 0.161 0.000 0.788 118 E N -0.587 119.645 120.200 0.053 0.000 2.401 118 E HA -0.169 4.181 4.350 -0.001 0.000 0.199 118 E C 0.764 177.387 176.600 0.038 0.000 1.023 118 E CA 0.972 57.397 56.400 0.041 0.000 0.859 118 E CB -1.126 28.589 29.700 0.025 0.000 0.780 118 E HN 0.313 nan 8.360 nan 0.000 0.523 119 N N 0.934 119.654 118.700 0.034 0.000 2.383 119 N HA 0.069 4.808 4.740 -0.001 0.000 0.192 119 N C -0.386 175.149 175.510 0.040 0.000 1.141 119 N CA 0.151 53.216 53.050 0.024 0.000 0.851 119 N CB 1.032 39.521 38.487 0.004 0.000 0.976 119 N HN 0.012 nan 8.380 nan 0.000 0.465 120 V N 0.662 120.622 119.914 0.077 0.000 2.555 120 V HA 0.682 4.801 4.120 -0.001 0.000 0.302 120 V C -0.099 176.061 176.094 0.109 0.000 1.038 120 V CA -1.149 61.219 62.300 0.113 0.000 0.887 120 V CB 1.724 33.685 31.823 0.230 0.000 0.991 120 V HN 0.056 nan 8.190 nan 0.000 0.434 121 A N 3.909 126.788 122.820 0.099 0.000 2.337 121 A HA 0.830 5.149 4.320 -0.001 0.000 0.329 121 A C -1.517 176.151 177.584 0.140 0.000 1.146 121 A CA -0.551 51.548 52.037 0.104 0.000 0.800 121 A CB 1.085 20.125 19.000 0.066 0.000 1.220 121 A HN 0.900 nan 8.150 nan 0.000 0.472 122 Y N 1.862 122.175 120.300 0.022 0.000 2.373 122 Y HA 0.528 5.077 4.550 -0.002 0.000 0.336 122 Y C -1.009 174.916 175.900 0.041 0.000 0.979 122 Y CA -0.692 57.417 58.100 0.015 0.000 1.080 122 Y CB 1.971 40.406 38.460 -0.042 0.000 1.190 122 Y HN 0.479 nan 8.280 nan 0.000 0.446 123 V N 6.174 126.099 119.914 0.018 0.000 2.347 123 V HA 0.748 4.867 4.120 -0.001 0.000 0.280 123 V C 0.277 176.458 176.094 0.146 0.000 1.021 123 V CA -0.150 62.213 62.300 0.104 0.000 0.847 123 V CB 0.796 32.636 31.823 0.028 0.000 0.990 123 V HN 0.930 nan 8.190 nan 0.000 0.444 124 G N 2.518 111.495 108.800 0.296 0.000 2.714 124 G HA2 0.647 4.606 3.960 -0.001 0.000 0.292 124 G HA3 0.647 4.606 3.960 -0.001 0.000 0.292 124 G C -0.200 174.806 174.900 0.176 0.000 1.308 124 G CA 0.016 45.302 45.100 0.311 0.000 0.964 124 G HN 0.628 nan 8.290 nan 0.000 0.484 125 D N -1.656 118.834 120.400 0.151 0.000 2.490 125 D HA 0.135 4.774 4.640 -0.001 0.000 0.246 125 D C -0.638 175.725 176.300 0.105 0.000 1.196 125 D CA 0.110 54.173 54.000 0.106 0.000 0.812 125 D CB 1.115 41.965 40.800 0.083 0.000 1.191 125 D HN 0.245 nan 8.370 nan 0.000 0.531 126 D N -0.290 120.169 120.400 0.098 0.000 2.596 126 D HA 0.304 4.943 4.640 -0.001 0.000 0.262 126 D C 1.402 177.714 176.300 0.021 0.000 1.210 126 D CA -0.662 53.368 54.000 0.050 0.000 0.873 126 D CB 1.826 42.644 40.800 0.030 0.000 1.408 126 D HN -0.166 nan 8.370 nan 0.000 0.441 127 L N 1.130 122.313 121.223 -0.068 0.000 2.187 127 L HA -0.119 4.221 4.340 -0.001 0.000 0.213 127 L C 2.085 178.971 176.870 0.028 0.000 1.100 127 L CA 1.042 55.855 54.840 -0.045 0.000 0.765 127 L CB -0.647 41.332 42.059 -0.135 0.000 0.904 127 L HN 0.527 nan 8.230 nan 0.000 0.437 128 I N -3.673 116.904 120.570 0.012 0.000 3.176 128 I HA -0.105 4.064 4.170 -0.001 0.000 0.275 128 I C 1.214 177.341 176.117 0.015 0.000 1.298 128 I CA 0.899 62.210 61.300 0.019 0.000 1.445 128 I CB -0.421 37.589 38.000 0.016 0.000 1.075 128 I HN 0.096 nan 8.210 nan 0.000 0.482 129 D N 0.461 120.883 120.400 0.037 0.000 2.348 129 D HA -0.105 4.534 4.640 -0.001 0.000 0.211 129 D C 1.611 177.789 176.300 -0.203 0.000 0.998 129 D CA 0.479 54.445 54.000 -0.057 0.000 0.873 129 D CB -0.145 40.732 40.800 0.128 0.000 0.925 129 D HN 0.661 nan 8.370 nan 0.000 0.524 130 W N 2.070 123.233 121.300 -0.227 0.000 2.409 130 W HA -0.071 4.589 4.660 0.000 0.000 0.299 130 W C -1.271 175.092 176.519 -0.259 0.000 1.203 130 W CA 0.623 57.834 57.345 -0.224 0.000 1.298 130 W CB -0.703 28.674 29.460 -0.138 0.000 1.127 130 W HN -0.008 nan 8.180 nan 0.000 0.528 131 P HA -0.205 nan 4.420 nan 0.000 0.216 131 P C 1.707 178.636 177.300 -0.617 0.000 1.150 131 P CA 1.918 64.748 63.100 -0.451 0.000 0.843 131 P CB -0.201 31.359 31.700 -0.234 0.000 0.787 132 V N -1.589 117.920 119.914 -0.676 0.000 2.446 132 V HA -0.134 3.985 4.120 -0.001 0.000 0.244 132 V C 2.384 177.916 176.094 -0.936 0.000 1.039 132 V CA 1.485 63.260 62.300 -0.874 0.000 1.045 132 V CB -1.037 30.299 31.823 -0.812 0.000 0.681 132 V HN 0.065 nan 8.190 nan 0.000 0.459 133 M N -0.160 118.872 119.600 -0.946 0.000 2.202 133 M HA -0.226 4.253 4.480 -0.001 0.000 0.262 133 M C 2.217 177.989 176.300 -0.881 0.000 1.063 133 M CA 1.814 56.681 55.300 -0.721 0.000 1.097 133 M CB -0.353 32.035 32.600 -0.352 0.000 1.382 133 M HN 0.396 nan 8.290 nan 0.000 0.413 134 E N 0.554 119.894 120.200 -1.433 0.000 2.153 134 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 134 E C 1.479 177.732 176.600 -0.579 0.000 0.988 134 E CA 1.145 56.783 56.400 -1.270 0.000 0.811 134 E CB 0.204 29.143 29.700 -1.269 0.000 0.746 134 E HN 0.469 nan 8.360 nan 0.000 0.466 135 K N 0.338 120.415 120.400 -0.539 0.000 2.352 135 K HA 0.067 4.386 4.320 -0.001 0.000 0.194 135 K C 0.782 177.274 176.600 -0.180 0.000 1.038 135 K CA 0.307 56.406 56.287 -0.314 0.000 1.023 135 K CB 0.890 33.201 32.500 -0.314 0.000 0.840 135 K HN 0.060 nan 8.250 nan 0.000 0.519 136 V N -1.600 118.172 119.914 -0.238 0.000 3.133 136 V HA 0.277 4.396 4.120 -0.001 0.000 0.305 136 V C 1.452 177.544 176.094 -0.003 0.000 1.084 136 V CA -0.103 62.164 62.300 -0.055 0.000 1.089 136 V CB 1.017 32.819 31.823 -0.035 0.000 1.073 136 V HN 0.183 nan 8.190 nan 0.000 0.477 137 G N 1.368 110.197 108.800 0.048 0.000 2.402 137 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.216 137 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.216 137 G C 0.354 175.280 174.900 0.045 0.000 1.162 137 G CA 1.176 46.301 45.100 0.042 0.000 0.777 137 G HN 0.855 nan 8.290 nan 0.000 0.539 138 L N 1.530 122.788 121.223 0.058 0.000 2.415 138 L HA 0.552 4.891 4.340 -0.001 0.000 0.268 138 L C -0.233 176.700 176.870 0.105 0.000 0.984 138 L CA -0.806 54.079 54.840 0.075 0.000 0.853 138 L CB 1.952 44.047 42.059 0.060 0.000 1.215 138 L HN 0.049 nan 8.230 nan 0.000 0.419 139 S N 3.884 119.658 115.700 0.123 0.000 2.457 139 S HA 0.820 5.289 4.470 -0.001 0.000 0.289 139 S C -0.435 174.286 174.600 0.200 0.000 1.163 139 S CA -0.674 57.623 58.200 0.162 0.000 1.078 139 S CB 1.504 64.804 63.200 0.168 0.000 0.987 139 S HN 0.392 nan 8.310 nan 0.000 0.482 140 V N 2.489 122.532 119.914 0.216 0.000 2.448 140 V HA 0.762 4.881 4.120 -0.001 0.000 0.295 140 V C 0.286 176.481 176.094 0.168 0.000 1.025 140 V CA -0.740 61.682 62.300 0.204 0.000 0.859 140 V CB 1.168 33.118 31.823 0.212 0.000 0.988 140 V HN 1.157 nan 8.190 nan 0.000 0.431 141 A N 4.546 127.426 122.820 0.100 0.000 2.305 141 A HA 0.816 5.135 4.320 -0.001 0.000 0.322 141 A C -0.035 177.556 177.584 0.011 0.000 1.187 141 A CA -0.554 51.523 52.037 0.066 0.000 0.825 141 A CB 1.328 20.348 19.000 0.033 0.000 1.164 141 A HN 1.299 nan 8.150 nan 0.000 0.498 142 V N 0.593 120.522 119.914 0.026 0.000 3.051 142 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 142 V C 1.472 177.547 176.094 -0.032 0.000 1.083 142 V CA 0.218 62.517 62.300 -0.002 0.000 1.104 142 V CB 0.155 31.990 31.823 0.021 0.000 1.027 142 V HN 1.461 nan 8.190 nan 0.000 0.483 143 A N 2.533 125.324 122.820 -0.049 0.000 1.927 143 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 143 A C 1.510 179.070 177.584 -0.040 0.000 1.185 143 A CA 2.223 54.226 52.037 -0.056 0.000 0.639 143 A CB -0.855 18.119 19.000 -0.044 0.000 0.820 143 A HN 1.231 nan 8.150 nan 0.000 0.451 144 D N -0.936 119.451 120.400 -0.022 0.000 2.525 144 D HA 0.502 5.141 4.640 -0.001 0.000 0.229 144 D C 0.387 176.683 176.300 -0.008 0.000 1.202 144 D CA 0.275 54.263 54.000 -0.020 0.000 0.828 144 D CB -0.716 40.076 40.800 -0.014 0.000 1.008 144 D HN 0.425 nan 8.370 nan 0.000 0.493 145 A N 0.602 123.423 122.820 0.002 0.000 2.429 145 A HA 0.068 4.387 4.320 -0.001 0.000 0.242 145 A C 0.495 178.101 177.584 0.036 0.000 1.088 145 A CA -0.309 51.749 52.037 0.035 0.000 0.784 145 A CB -0.106 18.920 19.000 0.043 0.000 1.038 145 A HN 0.525 nan 8.150 nan 0.000 0.501 146 H N 1.365 120.426 119.070 -0.015 0.000 3.094 146 H HA 0.005 4.561 4.556 -0.001 0.000 0.320 146 H C -1.623 173.679 175.328 -0.042 0.000 1.000 146 H CA -0.717 55.316 56.048 -0.025 0.000 1.413 146 H CB 0.667 30.416 29.762 -0.022 0.000 1.405 146 H HN 0.238 nan 8.280 nan 0.000 0.586 147 P HA -0.172 nan 4.420 nan 0.000 0.217 147 P C 1.719 178.988 177.300 -0.052 0.000 1.148 147 P CA 1.147 64.127 63.100 -0.200 0.000 0.834 147 P CB 0.166 31.695 31.700 -0.286 0.000 0.783 148 L N -2.236 119.073 121.223 0.144 0.000 2.313 148 L HA -0.074 4.265 4.340 -0.001 0.000 0.214 148 L C 2.195 179.049 176.870 -0.027 0.000 1.119 148 L CA 0.533 55.430 54.840 0.094 0.000 0.809 148 L CB -0.494 41.655 42.059 0.150 0.000 0.933 148 L HN 0.013 nan 8.230 nan 0.000 0.449 149 L N -0.281 120.953 121.223 0.020 0.000 2.162 149 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 149 L C 2.253 179.063 176.870 -0.100 0.000 1.086 149 L CA 1.270 56.061 54.840 -0.081 0.000 0.778 149 L CB -0.093 41.970 42.059 0.008 0.000 0.928 149 L HN 0.054 nan 8.230 nan 0.000 0.446 150 I N 0.580 121.115 120.570 -0.058 0.000 2.145 150 I HA -0.263 3.906 4.170 -0.001 0.000 0.244 150 I C -0.394 175.671 176.117 -0.087 0.000 1.075 150 I CA 1.474 62.734 61.300 -0.066 0.000 1.332 150 I CB -1.636 36.325 38.000 -0.064 0.000 1.033 150 I HN 0.303 nan 8.210 nan 0.000 0.410 151 P HA -0.057 nan 4.420 nan 0.000 0.230 151 P C 1.274 178.494 177.300 -0.134 0.000 1.158 151 P CA 1.075 64.112 63.100 -0.105 0.000 0.769 151 P CB -0.053 31.585 31.700 -0.104 0.000 0.807 152 R N -0.649 119.719 120.500 -0.219 0.000 2.173 152 R HA 0.268 4.607 4.340 -0.001 0.000 0.208 152 R C 1.008 177.260 176.300 -0.080 0.000 1.035 152 R CA 0.075 55.968 56.100 -0.344 0.000 1.004 152 R CB -0.125 29.601 30.300 -0.957 0.000 0.917 152 R HN 0.118 nan 8.270 nan 0.000 0.462 153 A N 1.190 124.017 122.820 0.012 0.000 2.351 153 A HA 0.077 4.396 4.320 -0.001 0.000 0.257 153 A C 0.174 177.831 177.584 0.121 0.000 1.087 153 A CA -0.486 51.638 52.037 0.144 0.000 0.798 153 A CB 0.441 19.514 19.000 0.121 0.000 1.033 153 A HN 0.029 nan 8.150 nan 0.000 0.488 154 D N -0.895 119.602 120.400 0.161 0.000 2.117 154 D HA -0.051 4.588 4.640 -0.001 0.000 0.198 154 D C -0.143 176.274 176.300 0.194 0.000 0.982 154 D CA 2.048 56.140 54.000 0.153 0.000 0.828 154 D CB -0.051 40.838 40.800 0.148 0.000 0.967 154 D HN 0.529 nan 8.370 nan 0.000 0.464 155 Y N 0.146 120.477 120.300 0.052 0.000 2.442 155 Y HA 0.413 4.962 4.550 -0.001 0.000 0.344 155 Y C -1.255 174.663 175.900 0.029 0.000 0.976 155 Y CA -1.014 57.106 58.100 0.034 0.000 1.040 155 Y CB 1.664 40.141 38.460 0.028 0.000 1.228 155 Y HN -0.386 nan 8.280 nan 0.000 0.451 156 V N 5.702 125.199 119.914 -0.695 0.000 2.384 156 V HA 0.318 4.437 4.120 -0.001 0.000 0.287 156 V C -0.009 175.552 176.094 -0.888 0.000 1.020 156 V CA -0.645 61.327 62.300 -0.546 0.000 0.850 156 V CB 1.443 33.086 31.823 -0.300 0.000 0.987 156 V HN 0.915 nan 8.190 nan 0.000 0.436 157 T N 2.668 116.926 114.554 -0.493 0.000 2.856 157 T HA 0.236 4.585 4.350 -0.001 0.000 0.306 157 T C 0.970 175.548 174.700 -0.203 0.000 1.062 157 T CA -0.308 61.615 62.100 -0.295 0.000 1.083 157 T CB 1.053 69.876 68.868 -0.075 0.000 0.984 157 T HN 0.502 nan 8.240 nan 0.000 0.542 158 R N 0.191 120.625 120.500 -0.110 0.000 2.161 158 R HA 0.297 4.636 4.340 -0.001 0.000 0.213 158 R C 0.418 176.712 176.300 -0.010 0.000 1.055 158 R CA 0.467 56.549 56.100 -0.031 0.000 0.996 158 R CB -0.037 30.305 30.300 0.069 0.000 0.901 158 R HN 0.594 nan 8.270 nan 0.000 0.456 159 I N 0.724 121.275 120.570 -0.032 0.000 2.385 159 I HA 0.340 4.509 4.170 -0.001 0.000 0.294 159 I C 0.474 176.588 176.117 -0.005 0.000 0.988 159 I CA -1.469 59.833 61.300 0.002 0.000 1.265 159 I CB 1.048 39.059 38.000 0.017 0.000 1.388 159 I HN 0.025 nan 8.210 nan 0.000 0.480 160 A N 4.348 127.174 122.820 0.010 0.000 2.366 160 A HA 0.545 4.864 4.320 -0.001 0.000 0.249 160 A C 0.834 178.430 177.584 0.019 0.000 1.084 160 A CA -0.036 52.006 52.037 0.009 0.000 0.794 160 A CB -0.069 18.938 19.000 0.011 0.000 1.034 160 A HN 0.915 nan 8.150 nan 0.000 0.491 161 G N -0.683 108.130 108.800 0.021 0.000 2.391 161 G HA2 0.480 4.439 3.960 -0.001 0.000 0.234 161 G HA3 0.480 4.439 3.960 -0.001 0.000 0.234 161 G C 1.253 176.174 174.900 0.035 0.000 1.284 161 G CA 0.535 45.654 45.100 0.032 0.000 0.873 161 G HN 2.346 nan 8.290 nan 0.000 0.549 162 G N 1.530 110.359 108.800 0.049 0.000 2.187 162 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 162 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 162 G C 1.225 176.159 174.900 0.057 0.000 1.000 162 G CA 0.786 45.919 45.100 0.055 0.000 0.718 162 G HN 0.720 nan 8.290 nan 0.000 0.519 163 R N -1.118 119.414 120.500 0.055 0.000 2.517 163 R HA 0.385 4.724 4.340 -0.001 0.000 0.265 163 R C 1.654 177.995 176.300 0.067 0.000 0.921 163 R CA 1.068 57.202 56.100 0.055 0.000 1.054 163 R CB 0.778 31.105 30.300 0.045 0.000 1.340 163 R HN 1.228 nan 8.270 nan 0.000 0.551 164 G N -0.236 108.605 108.800 0.068 0.000 2.834 164 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 164 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 164 G C 0.885 175.810 174.900 0.042 0.000 0.974 164 G CA 0.168 45.316 45.100 0.080 0.000 0.826 164 G HN 0.239 nan 8.290 nan 0.000 0.584 165 A N 0.300 123.134 122.820 0.023 0.000 1.908 165 A HA 0.203 4.522 4.320 -0.001 0.000 0.218 165 A C 2.534 180.119 177.584 0.002 0.000 1.181 165 A CA 2.586 54.618 52.037 -0.008 0.000 0.627 165 A CB -0.540 18.466 19.000 0.011 0.000 0.818 165 A HN 0.962 nan 8.150 nan 0.000 0.445 166 V N 0.147 120.081 119.914 0.034 0.000 2.295 166 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 166 V C 2.673 178.794 176.094 0.045 0.000 1.049 166 V CA 2.398 64.722 62.300 0.040 0.000 1.024 166 V CB -0.858 30.997 31.823 0.055 0.000 0.648 166 V HN 0.676 nan 8.190 nan 0.000 0.447 167 R N 0.815 121.357 120.500 0.070 0.000 2.091 167 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 167 R C 2.221 178.574 176.300 0.088 0.000 1.136 167 R CA 2.297 58.463 56.100 0.111 0.000 0.959 167 R CB -0.718 29.677 30.300 0.158 0.000 0.856 167 R HN 0.660 nan 8.270 nan 0.000 0.437 168 E N -0.651 119.523 120.200 -0.043 0.000 2.070 168 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 168 E C 1.718 178.243 176.600 -0.126 0.000 1.004 168 E CA 1.987 58.192 56.400 -0.326 0.000 0.805 168 E CB 0.019 29.344 29.700 -0.626 0.000 0.744 168 E HN 0.255 nan 8.360 nan 0.000 0.451 169 V N 0.418 120.305 119.914 -0.045 0.000 2.427 169 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 169 V C 2.561 178.653 176.094 -0.003 0.000 1.051 169 V CA 1.494 63.784 62.300 -0.018 0.000 1.048 169 V CB -0.539 31.300 31.823 0.027 0.000 0.666 169 V HN 0.525 nan 8.190 nan 0.000 0.456 170 C N 0.372 119.687 119.300 0.025 0.000 2.413 170 C HA -0.176 4.283 4.460 -0.001 0.000 0.276 170 C C 2.591 177.616 174.990 0.057 0.000 1.236 170 C CA 1.141 60.183 59.018 0.041 0.000 1.735 170 C CB -1.056 26.719 27.740 0.059 0.000 2.031 170 C HN 0.586 nan 8.230 nan 0.000 0.474 171 D N 0.465 120.927 120.400 0.102 0.000 2.123 171 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 171 D C 1.876 178.226 176.300 0.084 0.000 0.992 171 D CA 0.927 55.012 54.000 0.141 0.000 0.833 171 D CB -0.572 40.406 40.800 0.297 0.000 0.954 171 D HN 0.331 nan 8.370 nan 0.000 0.455 172 L N 0.510 121.751 121.223 0.029 0.000 1.994 172 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 172 L C 2.245 179.094 176.870 -0.036 0.000 1.071 172 L CA 1.397 56.210 54.840 -0.045 0.000 0.745 172 L CB -0.493 41.458 42.059 -0.181 0.000 0.892 172 L HN 0.039 nan 8.230 nan 0.000 0.431 173 L N -1.290 119.919 121.223 -0.024 0.000 2.042 173 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 173 L C 2.516 179.385 176.870 -0.001 0.000 1.076 173 L CA 1.453 56.285 54.840 -0.013 0.000 0.749 173 L CB -0.688 41.368 42.059 -0.005 0.000 0.893 173 L HN 0.327 nan 8.230 nan 0.000 0.432 174 L N -0.911 120.320 121.223 0.012 0.000 2.056 174 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 174 L C 2.539 179.419 176.870 0.017 0.000 1.078 174 L CA 0.584 55.434 54.840 0.017 0.000 0.749 174 L CB -0.446 41.631 42.059 0.030 0.000 0.901 174 L HN 0.218 nan 8.230 nan 0.000 0.433 175 L N 0.396 121.632 121.223 0.021 0.000 1.994 175 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 175 L C 2.708 179.581 176.870 0.005 0.000 1.071 175 L CA 2.097 56.947 54.840 0.017 0.000 0.745 175 L CB -0.837 41.235 42.059 0.023 0.000 0.892 175 L HN 0.156 nan 8.230 nan 0.000 0.431 176 A N -1.010 121.807 122.820 -0.005 0.000 1.903 176 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 176 A C 2.116 179.699 177.584 -0.003 0.000 1.191 176 A CA 2.243 54.274 52.037 -0.009 0.000 0.638 176 A CB -0.724 18.265 19.000 -0.019 0.000 0.823 176 A HN 0.732 nan 8.150 nan 0.000 0.451 177 Q N -1.738 118.061 119.800 -0.001 0.000 2.403 177 Q HA 0.296 4.635 4.340 -0.001 0.000 0.203 177 Q C 1.025 177.027 176.000 0.003 0.000 0.932 177 Q CA 0.305 56.109 55.803 0.001 0.000 0.945 177 Q CB 0.123 28.861 28.738 0.000 0.000 1.045 177 Q HN 0.940 nan 8.270 nan 0.000 0.511 178 G N 1.789 110.592 108.800 0.005 0.000 2.160 178 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.251 178 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.251 178 G C 0.550 175.455 174.900 0.008 0.000 1.008 178 G CA 0.564 45.669 45.100 0.007 0.000 0.724 178 G HN 0.329 nan 8.290 nan 0.000 0.514 179 K N -0.922 119.484 120.400 0.010 0.000 2.373 179 K HA 0.402 4.721 4.320 -0.001 0.000 0.202 179 K C 2.089 178.699 176.600 0.017 0.000 1.025 179 K CA -0.073 56.220 56.287 0.009 0.000 1.115 179 K CB 0.277 32.779 32.500 0.004 0.000 0.858 179 K HN 0.261 nan 8.250 nan 0.000 0.525 180 L N 1.683 122.920 121.223 0.024 0.000 2.005 180 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 180 L C 1.210 178.105 176.870 0.043 0.000 1.072 180 L CA 2.075 56.938 54.840 0.039 0.000 0.744 180 L CB -0.273 41.811 42.059 0.042 0.000 0.895 180 L HN 0.082 nan 8.230 nan 0.000 0.433 181 D N -0.220 120.199 120.400 0.032 0.000 2.116 181 D HA -0.178 4.462 4.640 -0.001 0.000 0.193 181 D C 1.925 178.246 176.300 0.034 0.000 0.998 181 D CA 1.432 55.451 54.000 0.031 0.000 0.836 181 D CB -0.074 40.738 40.800 0.020 0.000 0.951 181 D HN 0.418 nan 8.370 nan 0.000 0.449 182 E N -0.093 120.122 120.200 0.025 0.000 2.479 182 E HA 0.198 4.547 4.350 -0.001 0.000 0.193 182 E C 0.238 176.848 176.600 0.016 0.000 1.049 182 E CA -0.070 56.342 56.400 0.020 0.000 0.870 182 E CB 0.196 29.903 29.700 0.011 0.000 0.944 182 E HN 0.131 nan 8.360 nan 0.000 0.492 183 A N 2.559 125.391 122.820 0.020 0.000 2.450 183 A HA 0.214 4.533 4.320 -0.001 0.000 0.255 183 A C 0.352 177.930 177.584 -0.011 0.000 1.096 183 A CA -0.171 51.862 52.037 -0.006 0.000 0.778 183 A CB 0.018 19.014 19.000 -0.006 0.000 1.031 183 A HN 0.063 nan 8.150 nan 0.000 0.494 184 K N 2.717 123.074 120.400 -0.071 0.000 2.345 184 K HA 0.726 5.045 4.320 -0.001 0.000 0.255 184 K C -0.023 176.400 176.600 -0.294 0.000 0.934 184 K CA -0.338 55.890 56.287 -0.098 0.000 0.801 184 K CB 2.046 34.534 32.500 -0.021 0.000 1.137 184 K HN 0.662 nan 8.250 nan 0.000 0.424 185 G N 1.609 110.034 108.800 -0.624 0.000 3.176 185 G HA2 0.454 4.414 3.960 -0.001 0.000 0.272 185 G HA3 0.454 4.414 3.960 -0.001 0.000 0.272 185 G C -1.589 173.139 174.900 -0.287 0.000 1.349 185 G CA -0.671 43.990 45.100 -0.733 0.000 0.953 185 G HN 0.478 nan 8.290 nan 0.000 0.559 186 Q N -0.365 119.379 119.800 -0.094 0.000 2.321 186 Q HA 0.543 4.883 4.340 -0.001 0.000 0.270 186 Q C -0.399 175.771 176.000 0.284 0.000 1.032 186 Q CA -0.401 55.499 55.803 0.161 0.000 0.784 186 Q CB 2.125 30.896 28.738 0.055 0.000 1.264 186 Q HN 0.381 nan 8.270 nan 0.000 0.448 187 S N 3.524 119.423 115.700 0.331 0.000 4.120 187 S HA 0.331 4.801 4.470 -0.001 0.000 0.215 187 S C -0.108 174.560 174.600 0.114 0.000 1.347 187 S CA -0.196 58.128 58.200 0.207 0.000 0.889 187 S CB -1.061 62.177 63.200 0.064 0.000 1.585 187 S HN 0.530 nan 8.310 nan 0.000 0.447 188 I N 0.000 120.632 120.570 0.103 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 188 I CA 0.000 61.336 61.300 0.060 0.000 1.566 188 I CB 0.000 38.024 38.000 0.040 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494