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 1v3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIYEINGKK PRIHPSAFVD ENAVVIGDVV LEEKTSVWPS AVLRGDIEQI DATA SEQUENCE YVGKYSNVQD NVSIHTSHGY PTEIGEYVTI GHNAMVHGAK VGNYVIIGIS DATA SEQUENCE SVILDGAKIG DHVIIGAGAV VPPNKEIPDY SLVLGVPGKV VRQLTEEEIE DATA SEQUENCE WTKKNAEIYV ELAEKHIKGR KRI 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 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.197 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 1.425 124.182 122.820 -0.105 0.000 2.260 2 A HA 0.779 5.101 4.320 0.003 0.000 0.308 2 A C -0.634 176.816 177.584 -0.222 0.000 1.254 2 A CA -0.435 51.502 52.037 -0.167 0.000 0.874 2 A CB -0.537 18.483 19.000 0.033 0.000 1.153 2 A HN 1.108 nan 8.150 nan 0.000 0.527 3 I N 2.322 122.639 120.570 -0.422 0.000 2.441 3 I HA 0.512 4.684 4.170 0.003 0.000 0.295 3 I C -1.049 174.776 176.117 -0.487 0.000 0.994 3 I CA -0.538 60.588 61.300 -0.290 0.000 1.144 3 I CB 1.581 39.468 38.000 -0.189 0.000 1.314 3 I HN 0.684 nan 8.210 nan 0.000 0.445 4 Y N 2.744 123.015 120.300 -0.047 0.000 2.581 4 Y HA 0.413 4.965 4.550 0.003 0.000 0.345 4 Y C -0.218 175.662 175.900 -0.033 0.000 1.036 4 Y CA -1.067 57.011 58.100 -0.037 0.000 1.042 4 Y CB 1.789 40.230 38.460 -0.032 0.000 1.289 4 Y HN 0.552 nan 8.280 nan 0.000 0.471 5 E N 1.904 122.189 120.200 0.142 0.000 2.222 5 E HA 0.739 5.091 4.350 0.003 0.000 0.267 5 E C -1.595 175.048 176.600 0.072 0.000 0.963 5 E CA -0.962 55.480 56.400 0.071 0.000 0.837 5 E CB 2.960 32.681 29.700 0.035 0.000 1.183 5 E HN 0.664 nan 8.360 nan 0.000 0.403 6 I N 2.392 122.986 120.570 0.039 0.000 2.529 6 I HA 0.259 4.431 4.170 0.003 0.000 0.284 6 I C -0.333 175.794 176.117 0.016 0.000 1.088 6 I CA -0.260 61.054 61.300 0.024 0.000 1.062 6 I CB 0.279 38.286 38.000 0.011 0.000 1.218 6 I HN 1.006 nan 8.210 nan 0.000 0.442 7 N N 3.501 122.210 118.700 0.015 0.000 1.241 7 N HA -0.272 4.469 4.740 0.003 0.000 0.135 7 N C 1.018 176.533 175.510 0.009 0.000 0.723 7 N CA 1.570 54.627 53.050 0.011 0.000 0.950 7 N CB -0.992 37.501 38.487 0.010 0.000 1.215 7 N HN 0.753 nan 8.380 nan 0.000 0.520 8 G N 1.147 109.950 108.800 0.006 0.000 2.920 8 G HA2 0.011 3.973 3.960 0.003 0.000 0.208 8 G HA3 0.011 3.973 3.960 0.003 0.000 0.208 8 G C -0.191 174.711 174.900 0.002 0.000 1.159 8 G CA 0.375 45.477 45.100 0.003 0.000 0.784 8 G HN 0.281 nan 8.290 nan 0.000 0.535 9 K N 0.976 121.379 120.400 0.004 0.000 2.235 9 K HA 0.429 4.751 4.320 0.003 0.000 0.266 9 K C -0.842 175.761 176.600 0.006 0.000 0.980 9 K CA -0.613 55.675 56.287 0.003 0.000 0.849 9 K CB 2.453 34.953 32.500 0.001 0.000 1.098 9 K HN -0.010 nan 8.250 nan 0.000 0.445 10 K N 3.488 123.888 120.400 -0.001 0.000 2.221 10 K HA 0.374 4.696 4.320 0.003 0.000 0.258 10 K C -2.623 173.969 176.600 -0.014 0.000 0.944 10 K CA -1.984 54.299 56.287 -0.007 0.000 0.823 10 K CB 1.441 33.932 32.500 -0.015 0.000 1.113 10 K HN 0.194 nan 8.250 nan 0.000 0.431 11 P HA 0.021 nan 4.420 nan 0.000 0.268 11 P C -1.331 175.944 177.300 -0.041 0.000 1.205 11 P CA -0.011 63.070 63.100 -0.032 0.000 0.771 11 P CB 0.498 32.173 31.700 -0.041 0.000 0.858 12 R N 3.931 124.406 120.500 -0.042 0.000 2.239 12 R HA 0.435 4.776 4.340 0.003 0.000 0.332 12 R C -0.888 175.376 176.300 -0.060 0.000 0.988 12 R CA -0.382 55.692 56.100 -0.042 0.000 0.859 12 R CB -0.140 30.147 30.300 -0.022 0.000 1.148 12 R HN 0.487 nan 8.270 nan 0.000 0.482 13 I N 3.955 124.486 120.570 -0.065 0.000 2.389 13 I HA 0.196 4.368 4.170 0.003 0.000 0.288 13 I C 0.303 176.393 176.117 -0.045 0.000 0.999 13 I CA -0.969 60.291 61.300 -0.067 0.000 1.129 13 I CB 1.453 39.401 38.000 -0.086 0.000 1.288 13 I HN 0.500 nan 8.210 nan 0.000 0.444 14 H N 8.235 127.238 119.070 -0.111 0.000 2.928 14 H HA 0.080 4.638 4.556 0.003 0.000 0.338 14 H C -1.830 173.451 175.328 -0.078 0.000 1.047 14 H CA -0.907 55.084 56.048 -0.095 0.000 1.435 14 H CB 1.629 31.321 29.762 -0.117 0.000 1.428 14 H HN 0.359 nan 8.280 nan 0.000 0.590 15 P HA -0.177 nan 4.420 nan 0.000 0.217 15 P C 1.370 178.704 177.300 0.057 0.000 1.148 15 P CA 2.013 65.044 63.100 -0.115 0.000 0.828 15 P CB 0.164 31.742 31.700 -0.203 0.000 0.783 16 S N -1.861 114.009 115.700 0.283 0.000 2.527 16 S HA 0.225 4.697 4.470 0.003 0.000 0.222 16 S C 1.088 175.752 174.600 0.107 0.000 0.985 16 S CA -0.033 58.281 58.200 0.190 0.000 0.921 16 S CB -0.821 62.486 63.200 0.178 0.000 0.772 16 S HN 0.106 nan 8.310 nan 0.000 0.529 17 A N 1.742 124.615 122.820 0.087 0.000 2.445 17 A HA 0.527 4.849 4.320 0.003 0.000 0.242 17 A C -0.473 177.131 177.584 0.033 0.000 1.075 17 A CA -0.340 51.704 52.037 0.012 0.000 0.777 17 A CB -0.191 18.780 19.000 -0.048 0.000 1.013 17 A HN 0.557 nan 8.150 nan 0.000 0.493 18 F N 2.865 122.716 119.950 -0.164 0.000 2.411 18 F HA 0.567 5.095 4.527 0.003 0.000 0.352 18 F C -0.721 174.883 175.800 -0.326 0.000 1.123 18 F CA -0.983 56.875 58.000 -0.237 0.000 1.044 18 F CB 1.573 40.383 39.000 -0.317 0.000 1.135 18 F HN 0.228 nan 8.300 nan 0.000 0.461 19 V N 5.884 125.188 119.914 -1.017 0.000 2.357 19 V HA 0.141 4.262 4.120 0.003 0.000 0.281 19 V C -0.518 174.908 176.094 -1.114 0.000 1.015 19 V CA -0.981 60.768 62.300 -0.919 0.000 0.827 19 V CB 1.126 32.678 31.823 -0.452 0.000 1.018 19 V HN 0.767 nan 8.190 nan 0.000 0.432 20 D N 2.982 122.598 120.400 -1.307 0.000 2.488 20 D HA -0.022 4.620 4.640 0.003 0.000 0.238 20 D C 1.523 177.625 176.300 -0.330 0.000 1.138 20 D CA 0.410 53.981 54.000 -0.716 0.000 0.873 20 D CB 0.985 41.589 40.800 -0.327 0.000 1.183 20 D HN 0.807 nan 8.370 nan 0.000 0.458 21 E N 2.192 122.294 120.200 -0.164 0.000 2.333 21 E HA -0.237 4.114 4.350 0.003 0.000 0.198 21 E C 0.501 177.067 176.600 -0.057 0.000 1.007 21 E CA 0.738 57.078 56.400 -0.099 0.000 0.845 21 E CB -0.137 29.538 29.700 -0.041 0.000 0.766 21 E HN 0.410 nan 8.360 nan 0.000 0.507 22 N N 0.759 119.439 118.700 -0.034 0.000 2.336 22 N HA 0.139 4.881 4.740 0.003 0.000 0.189 22 N C 0.014 175.522 175.510 -0.004 0.000 1.113 22 N CA 0.419 53.472 53.050 0.005 0.000 0.858 22 N CB 0.751 39.265 38.487 0.045 0.000 0.970 22 N HN 0.195 nan 8.380 nan 0.000 0.471 23 A N 0.532 123.318 122.820 -0.058 0.000 2.252 23 A HA 0.610 4.932 4.320 0.003 0.000 0.305 23 A C -0.063 177.506 177.584 -0.025 0.000 1.097 23 A CA -0.305 51.698 52.037 -0.057 0.000 0.849 23 A CB 1.050 19.965 19.000 -0.141 0.000 1.142 23 A HN -0.042 nan 8.150 nan 0.000 0.499 24 V N 1.046 120.960 119.914 -0.001 0.000 2.443 24 V HA 0.433 4.555 4.120 0.003 0.000 0.293 24 V C -0.842 175.275 176.094 0.039 0.000 1.021 24 V CA -0.390 61.947 62.300 0.063 0.000 0.848 24 V CB 1.397 33.257 31.823 0.061 0.000 0.998 24 V HN 0.612 nan 8.190 nan 0.000 0.424 25 V N 6.790 126.745 119.914 0.068 0.000 2.407 25 V HA 0.579 4.700 4.120 0.003 0.000 0.291 25 V C -0.378 175.782 176.094 0.109 0.000 1.018 25 V CA -0.344 61.975 62.300 0.032 0.000 0.842 25 V CB 1.745 33.546 31.823 -0.037 0.000 0.996 25 V HN 0.714 nan 8.190 nan 0.000 0.426 26 I N 3.968 124.579 120.570 0.069 0.000 2.498 26 I HA 0.759 4.931 4.170 0.003 0.000 0.290 26 I C 0.968 177.107 176.117 0.038 0.000 1.032 26 I CA 0.022 61.370 61.300 0.079 0.000 1.073 26 I CB 1.788 39.792 38.000 0.007 0.000 1.251 26 I HN 0.826 nan 8.210 nan 0.000 0.426 27 G N 5.140 113.966 108.800 0.044 0.000 2.556 27 G HA2 -0.308 3.653 3.960 0.003 0.000 0.283 27 G HA3 -0.308 3.653 3.960 0.003 0.000 0.283 27 G C 0.070 174.974 174.900 0.006 0.000 1.177 27 G CA 0.203 45.315 45.100 0.021 0.000 0.978 27 G HN 0.715 nan 8.290 nan 0.000 0.554 28 D N 1.299 121.699 120.400 -0.001 0.000 2.545 28 D HA 0.444 5.086 4.640 0.003 0.000 0.227 28 D C 0.019 176.315 176.300 -0.007 0.000 1.150 28 D CA 0.244 54.241 54.000 -0.005 0.000 1.046 28 D CB -0.235 40.559 40.800 -0.011 0.000 1.098 28 D HN 0.478 nan 8.370 nan 0.000 0.502 29 V N 2.801 122.707 119.914 -0.014 0.000 2.638 29 V HA 0.390 4.512 4.120 0.003 0.000 0.306 29 V C -0.069 175.995 176.094 -0.050 0.000 1.052 29 V CA -0.939 61.342 62.300 -0.032 0.000 0.885 29 V CB 2.322 34.119 31.823 -0.043 0.000 0.999 29 V HN 0.048 nan 8.190 nan 0.000 0.424 30 V N 6.055 125.921 119.914 -0.081 0.000 2.409 30 V HA 0.526 4.648 4.120 0.003 0.000 0.291 30 V C -0.474 175.441 176.094 -0.297 0.000 1.020 30 V CA -0.446 61.769 62.300 -0.141 0.000 0.848 30 V CB 1.722 33.511 31.823 -0.058 0.000 0.990 30 V HN 0.652 nan 8.190 nan 0.000 0.430 31 L N 4.912 125.992 121.223 -0.238 0.000 2.345 31 L HA 0.546 4.888 4.340 0.003 0.000 0.274 31 L C 0.393 177.123 176.870 -0.232 0.000 0.999 31 L CA -0.349 54.335 54.840 -0.260 0.000 0.849 31 L CB 1.485 43.434 42.059 -0.182 0.000 1.220 31 L HN 0.612 nan 8.230 nan 0.000 0.422 32 E N 1.886 121.883 120.200 -0.338 0.000 2.351 32 E HA 0.091 4.443 4.350 0.003 0.000 0.255 32 E C -0.162 176.222 176.600 -0.360 0.000 1.188 32 E CA -0.593 55.634 56.400 -0.288 0.000 0.940 32 E CB 1.060 30.571 29.700 -0.315 0.000 1.094 32 E HN 0.496 nan 8.360 nan 0.000 0.474 33 E N 0.811 120.639 120.200 -0.620 0.000 2.653 33 E HA -0.195 4.157 4.350 0.003 0.000 0.264 33 E C -0.574 175.688 176.600 -0.563 0.000 0.949 33 E CA 0.663 56.520 56.400 -0.906 0.000 0.953 33 E CB 0.126 29.148 29.700 -1.131 0.000 0.925 33 E HN 0.411 nan 8.360 nan 0.000 0.475 34 K N 0.992 121.193 120.400 -0.331 0.000 3.209 34 K HA -0.204 4.118 4.320 0.003 0.000 0.289 34 K C -0.115 176.422 176.600 -0.106 0.000 1.191 34 K CA 0.983 57.178 56.287 -0.153 0.000 0.851 34 K CB -2.243 30.196 32.500 -0.102 0.000 1.242 34 K HN 0.792 nan 8.250 nan 0.000 0.480 35 T N -1.518 112.949 114.554 -0.146 0.000 2.847 35 T HA 0.583 4.934 4.350 0.003 0.000 0.279 35 T C 0.227 174.906 174.700 -0.035 0.000 0.984 35 T CA -0.178 61.857 62.100 -0.108 0.000 0.988 35 T CB 1.889 70.650 68.868 -0.177 0.000 1.040 35 T HN 0.264 nan 8.240 nan 0.000 0.528 36 S N -0.611 115.080 115.700 -0.016 0.000 2.546 36 S HA 0.608 5.080 4.470 0.003 0.000 0.272 36 S C -1.290 173.165 174.600 -0.241 0.000 1.140 36 S CA -0.911 57.235 58.200 -0.089 0.000 0.920 36 S CB 1.376 64.681 63.200 0.175 0.000 1.083 36 S HN 0.763 nan 8.310 nan 0.000 0.476 37 V N 2.602 122.195 119.914 -0.535 0.000 2.444 37 V HA 0.510 4.632 4.120 0.003 0.000 0.294 37 V C -1.002 174.702 176.094 -0.650 0.000 1.022 37 V CA -0.541 61.511 62.300 -0.413 0.000 0.850 37 V CB 0.782 32.418 31.823 -0.311 0.000 0.992 37 V HN 0.965 nan 8.190 nan 0.000 0.426 38 W N 4.717 125.993 121.300 -0.039 0.000 2.298 38 W HA 0.515 5.177 4.660 0.003 0.000 0.358 38 W C -2.123 174.402 176.519 0.010 0.000 1.241 38 W CA -2.402 54.961 57.345 0.029 0.000 1.385 38 W CB -0.111 29.407 29.460 0.096 0.000 1.225 38 W HN 0.307 nan 8.180 nan 0.000 0.654 39 P HA -0.114 nan 4.420 nan 0.000 0.261 39 P C 0.412 177.797 177.300 0.141 0.000 1.165 39 P CA 1.559 64.765 63.100 0.177 0.000 0.759 39 P CB 0.557 32.391 31.700 0.223 0.000 0.772 40 S N 0.274 116.023 115.700 0.082 0.000 3.127 40 S HA -0.219 4.252 4.470 0.003 0.000 0.281 40 S C 0.583 175.217 174.600 0.056 0.000 1.293 40 S CA 0.794 59.033 58.200 0.065 0.000 1.156 40 S CB -1.439 61.807 63.200 0.077 0.000 1.389 40 S HN 0.824 nan 8.310 nan 0.000 0.672 41 A N 0.580 123.433 122.820 0.055 0.000 2.371 41 A HA 0.624 4.946 4.320 0.003 0.000 0.257 41 A C 0.102 177.690 177.584 0.006 0.000 1.089 41 A CA -0.011 52.048 52.037 0.037 0.000 0.794 41 A CB 0.797 19.821 19.000 0.040 0.000 1.029 41 A HN 0.748 nan 8.150 nan 0.000 0.488 42 V N 2.930 122.844 119.914 0.000 0.000 2.483 42 V HA 0.362 4.484 4.120 0.003 0.000 0.297 42 V C -1.071 175.013 176.094 -0.017 0.000 1.027 42 V CA -0.249 62.044 62.300 -0.013 0.000 0.855 42 V CB 1.276 33.086 31.823 -0.022 0.000 0.995 42 V HN 0.676 nan 8.190 nan 0.000 0.424 43 L N 5.321 126.532 121.223 -0.020 0.000 2.337 43 L HA 0.541 4.883 4.340 0.003 0.000 0.269 43 L C 0.169 177.037 176.870 -0.004 0.000 1.018 43 L CA -0.056 54.773 54.840 -0.018 0.000 0.876 43 L CB 1.187 43.223 42.059 -0.038 0.000 1.236 43 L HN 0.558 nan 8.230 nan 0.000 0.436 44 R N 1.882 122.392 120.500 0.016 0.000 2.287 44 R HA 0.510 4.852 4.340 0.003 0.000 0.327 44 R C 0.590 176.949 176.300 0.098 0.000 1.109 44 R CA -0.199 55.922 56.100 0.034 0.000 1.013 44 R CB 0.611 30.888 30.300 -0.037 0.000 1.126 44 R HN 0.709 nan 8.270 nan 0.000 0.503 45 G N 3.278 112.100 108.800 0.037 0.000 3.939 45 G HA2 -0.022 3.940 3.960 0.003 0.000 0.268 45 G HA3 -0.022 3.940 3.960 0.003 0.000 0.268 45 G C -0.001 174.904 174.900 0.008 0.000 1.172 45 G CA -0.483 44.624 45.100 0.012 0.000 1.614 45 G HN 0.808 nan 8.290 nan 0.000 0.639 46 D N -0.310 120.112 120.400 0.036 0.000 2.369 46 D HA 0.087 4.728 4.640 0.003 0.000 0.211 46 D C 1.371 177.657 176.300 -0.023 0.000 1.077 46 D CA -0.042 53.970 54.000 0.021 0.000 0.842 46 D CB 0.457 41.283 40.800 0.044 0.000 0.947 46 D HN 0.458 nan 8.370 nan 0.000 0.509 47 I N -0.660 119.852 120.570 -0.095 0.000 4.518 47 I HA 0.155 4.327 4.170 0.003 0.000 0.247 47 I C 0.588 176.586 176.117 -0.198 0.000 0.994 47 I CA -0.438 60.723 61.300 -0.231 0.000 2.009 47 I CB 0.199 37.949 38.000 -0.416 0.000 1.547 47 I HN -0.247 nan 8.210 nan 0.000 0.463 48 E N 1.869 121.941 120.200 -0.213 0.000 2.254 48 E HA 0.243 4.595 4.350 0.003 0.000 0.261 48 E C -0.752 175.790 176.600 -0.096 0.000 1.051 48 E CA -0.467 55.850 56.400 -0.138 0.000 0.902 48 E CB 0.847 30.469 29.700 -0.131 0.000 1.168 48 E HN 0.179 nan 8.360 nan 0.000 0.423 49 Q N 0.762 120.528 119.800 -0.057 0.000 2.394 49 Q HA 0.251 4.593 4.340 0.003 0.000 0.248 49 Q C -0.696 175.296 176.000 -0.013 0.000 0.992 49 Q CA 0.015 55.804 55.803 -0.023 0.000 0.888 49 Q CB 0.512 29.253 28.738 0.005 0.000 1.257 49 Q HN 0.404 nan 8.270 nan 0.000 0.462 50 I N 3.944 124.516 120.570 0.002 0.000 2.382 50 I HA 0.219 4.391 4.170 0.003 0.000 0.286 50 I C -1.260 174.882 176.117 0.041 0.000 1.002 50 I CA -0.745 60.558 61.300 0.005 0.000 1.135 50 I CB 1.056 39.041 38.000 -0.025 0.000 1.288 50 I HN 0.611 nan 8.210 nan 0.000 0.448 51 Y N 7.009 127.274 120.300 -0.058 0.000 2.335 51 Y HA 0.634 5.186 4.550 0.003 0.000 0.338 51 Y C -0.986 174.872 175.900 -0.069 0.000 0.977 51 Y CA -0.670 57.393 58.100 -0.061 0.000 1.114 51 Y CB 1.454 39.880 38.460 -0.057 0.000 1.182 51 Y HN 0.216 nan 8.280 nan 0.000 0.463 52 V N 6.870 126.426 119.914 -0.595 0.000 2.376 52 V HA 0.503 4.625 4.120 0.003 0.000 0.287 52 V C 0.598 176.331 176.094 -0.601 0.000 1.015 52 V CA -0.580 61.474 62.300 -0.410 0.000 0.834 52 V CB 0.976 32.632 31.823 -0.278 0.000 1.001 52 V HN 1.033 nan 8.190 nan 0.000 0.428 53 G N 3.645 112.258 108.800 -0.312 0.000 2.684 53 G HA2 0.247 4.209 3.960 0.003 0.000 0.255 53 G HA3 0.247 4.209 3.960 0.003 0.000 0.255 53 G C -0.008 174.711 174.900 -0.301 0.000 1.219 53 G CA -0.602 44.377 45.100 -0.202 0.000 0.901 53 G HN 0.668 nan 8.290 nan 0.000 0.548 54 K N -0.318 119.866 120.400 -0.360 0.000 2.527 54 K HA 0.000 4.322 4.320 0.003 0.000 0.278 54 K C -0.393 175.817 176.600 -0.649 0.000 0.981 54 K CA 0.484 56.371 56.287 -0.667 0.000 1.009 54 K CB 0.080 32.001 32.500 -0.965 0.000 0.895 54 K HN 0.550 nan 8.250 nan 0.000 0.493 55 Y N -1.895 118.167 120.300 -0.398 0.000 4.604 55 Y HA -0.287 4.265 4.550 0.003 0.000 0.230 55 Y C 0.151 175.876 175.900 -0.292 0.000 1.066 55 Y CA 0.346 58.190 58.100 -0.426 0.000 1.990 55 Y CB -2.347 35.542 38.460 -0.951 0.000 1.619 55 Y HN 0.369 nan 8.280 nan 0.000 0.649 56 S N 1.712 117.328 115.700 -0.139 0.000 2.578 56 S HA 0.581 5.052 4.470 0.003 0.000 0.283 56 S C 0.240 174.804 174.600 -0.060 0.000 1.195 56 S CA -0.756 57.382 58.200 -0.103 0.000 1.050 56 S CB 1.195 64.313 63.200 -0.138 0.000 1.012 56 S HN 0.428 nan 8.310 nan 0.000 0.511 57 N N 0.214 118.872 118.700 -0.070 0.000 2.269 57 N HA 0.464 5.206 4.740 0.003 0.000 0.304 57 N C -1.703 173.757 175.510 -0.083 0.000 1.072 57 N CA -0.665 52.366 53.050 -0.032 0.000 0.802 57 N CB 1.577 39.981 38.487 -0.138 0.000 1.348 57 N HN 0.252 nan 8.380 nan 0.000 0.484 58 V N 1.516 121.447 119.914 0.028 0.000 2.325 58 V HA 0.208 4.330 4.120 0.003 0.000 0.280 58 V C 0.329 176.510 176.094 0.146 0.000 1.016 58 V CA -0.656 61.648 62.300 0.007 0.000 0.818 58 V CB 0.850 32.661 31.823 -0.020 0.000 1.019 58 V HN 0.659 nan 8.190 nan 0.000 0.434 59 Q N 1.635 121.428 119.800 -0.011 0.000 2.526 59 Q HA 0.209 4.551 4.340 0.003 0.000 0.207 59 Q C -0.326 175.757 176.000 0.140 0.000 1.078 59 Q CA -0.540 55.251 55.803 -0.019 0.000 1.041 59 Q CB 0.624 29.060 28.738 -0.504 0.000 1.228 59 Q HN 0.731 nan 8.270 nan 0.000 0.603 60 D N 1.511 122.055 120.400 0.241 0.000 2.525 60 D HA -0.067 4.575 4.640 0.003 0.000 0.235 60 D C -0.083 176.326 176.300 0.182 0.000 1.137 60 D CA 0.318 54.478 54.000 0.266 0.000 0.868 60 D CB 0.130 41.116 40.800 0.309 0.000 1.180 60 D HN 0.411 nan 8.370 nan 0.000 0.465 61 N N -0.343 118.436 118.700 0.132 0.000 2.708 61 N HA -0.176 4.566 4.740 0.003 0.000 0.251 61 N C -0.830 174.723 175.510 0.071 0.000 1.123 61 N CA 0.339 53.443 53.050 0.090 0.000 0.739 61 N CB -0.946 37.593 38.487 0.087 0.000 1.113 61 N HN 0.217 nan 8.380 nan 0.000 0.561 62 V N 0.495 120.448 119.914 0.065 0.000 2.732 62 V HA 0.359 4.480 4.120 0.003 0.000 0.297 62 V C 0.776 176.888 176.094 0.029 0.000 1.060 62 V CA -0.075 62.250 62.300 0.041 0.000 1.038 62 V CB 1.907 33.744 31.823 0.023 0.000 1.003 62 V HN 0.166 nan 8.190 nan 0.000 0.481 63 S N 4.303 120.019 115.700 0.028 0.000 2.521 63 S HA 0.716 5.187 4.470 0.003 0.000 0.295 63 S C -0.698 173.920 174.600 0.030 0.000 1.098 63 S CA -0.414 57.800 58.200 0.023 0.000 0.999 63 S CB 1.310 64.527 63.200 0.028 0.000 1.034 63 S HN 0.491 nan 8.310 nan 0.000 0.483 64 I N 3.005 123.587 120.570 0.019 0.000 2.466 64 I HA 0.486 4.658 4.170 0.003 0.000 0.289 64 I C -0.151 175.989 176.117 0.038 0.000 1.026 64 I CA -0.431 60.876 61.300 0.013 0.000 1.078 64 I CB 1.805 39.798 38.000 -0.013 0.000 1.249 64 I HN 0.671 nan 8.210 nan 0.000 0.429 65 H N 3.303 122.251 119.070 -0.203 0.000 2.947 65 H HA 0.652 5.210 4.556 0.003 0.000 0.290 65 H C -1.268 173.720 175.328 -0.566 0.000 1.430 65 H CA -0.407 55.441 56.048 -0.332 0.000 1.189 65 H CB 2.561 32.147 29.762 -0.295 0.000 1.875 65 H HN 0.654 nan 8.280 nan 0.000 0.568 66 T N -0.989 112.894 114.554 -1.119 0.000 2.812 66 T HA 0.512 4.864 4.350 0.003 0.000 0.294 66 T C -0.921 173.431 174.700 -0.580 0.000 1.159 66 T CA -0.658 61.003 62.100 -0.732 0.000 1.008 66 T CB 1.475 70.111 68.868 -0.387 0.000 1.289 66 T HN 0.611 nan 8.240 nan 0.000 0.514 67 S N -0.711 114.922 115.700 -0.113 0.000 2.599 67 S HA 0.585 5.057 4.470 0.003 0.000 0.294 67 S C -0.881 173.761 174.600 0.071 0.000 1.094 67 S CA -0.959 57.297 58.200 0.092 0.000 0.931 67 S CB 0.354 63.724 63.200 0.284 0.000 1.093 67 S HN 0.863 nan 8.310 nan 0.000 0.488 68 H N 0.665 119.787 119.070 0.086 0.000 3.107 68 H HA 0.398 4.956 4.556 0.003 0.000 0.301 68 H C 1.666 176.989 175.328 -0.008 0.000 0.981 68 H CA 1.944 58.010 56.048 0.030 0.000 1.443 68 H CB -0.026 29.751 29.762 0.026 0.000 1.479 68 H HN 1.260 nan 8.280 nan 0.000 0.564 69 G N 2.637 111.414 108.800 -0.039 0.000 2.179 69 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 69 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 69 G C -0.371 174.205 174.900 -0.539 0.000 0.977 69 G CA -0.008 44.925 45.100 -0.278 0.000 0.641 69 G HN 0.595 nan 8.290 nan 0.000 0.533 70 Y N 1.548 121.835 120.300 -0.022 0.000 2.705 70 Y HA 0.426 4.979 4.550 0.004 0.000 0.355 70 Y C -1.988 173.868 175.900 -0.073 0.000 1.039 70 Y CA -2.166 55.916 58.100 -0.030 0.000 1.233 70 Y CB 1.708 40.169 38.460 0.001 0.000 1.103 70 Y HN 0.070 nan 8.280 nan 0.000 0.624 71 P HA 0.158 nan 4.420 nan 0.000 0.274 71 P C -0.305 176.996 177.300 0.002 0.000 1.256 71 P CA -0.240 62.847 63.100 -0.021 0.000 0.795 71 P CB 1.455 33.135 31.700 -0.034 0.000 1.038 72 T N 0.984 115.525 114.554 -0.021 0.000 2.756 72 T HA 0.321 4.672 4.350 0.003 0.000 0.290 72 T C -0.281 174.437 174.700 0.030 0.000 0.985 72 T CA -0.117 61.979 62.100 -0.006 0.000 0.955 72 T CB 0.322 69.168 68.868 -0.038 0.000 0.930 72 T HN 0.402 nan 8.240 nan 0.000 0.451 73 E N 4.055 124.278 120.200 0.039 0.000 2.191 73 E HA 0.517 4.869 4.350 0.003 0.000 0.263 73 E C -1.065 175.579 176.600 0.073 0.000 0.881 73 E CA -0.582 55.864 56.400 0.077 0.000 0.757 73 E CB 0.697 30.407 29.700 0.017 0.000 1.147 73 E HN 0.539 nan 8.360 nan 0.000 0.414 74 I N 4.133 124.773 120.570 0.116 0.000 2.404 74 I HA 0.464 4.636 4.170 0.003 0.000 0.293 74 I C 0.991 177.153 176.117 0.075 0.000 0.992 74 I CA -0.882 60.447 61.300 0.049 0.000 1.149 74 I CB 1.831 39.824 38.000 -0.011 0.000 1.315 74 I HN 0.679 nan 8.210 nan 0.000 0.446 75 G N 4.889 113.697 108.800 0.013 0.000 2.485 75 G HA2 0.277 4.239 3.960 0.003 0.000 0.260 75 G HA3 0.277 4.239 3.960 0.003 0.000 0.260 75 G C -0.258 174.603 174.900 -0.065 0.000 1.459 75 G CA -0.417 44.681 45.100 -0.005 0.000 1.060 75 G HN 0.645 nan 8.290 nan 0.000 0.546 76 E N -1.276 118.856 120.200 -0.114 0.000 2.248 76 E HA 0.322 4.673 4.350 0.003 0.000 0.272 76 E C -0.964 175.499 176.600 -0.228 0.000 1.008 76 E CA -0.657 55.636 56.400 -0.178 0.000 0.856 76 E CB 1.161 30.796 29.700 -0.108 0.000 1.120 76 E HN 0.371 nan 8.360 nan 0.000 0.397 77 Y N -1.237 118.949 120.300 -0.190 0.000 3.491 77 Y HA -0.222 4.329 4.550 0.003 0.000 0.215 77 Y C -0.395 175.368 175.900 -0.229 0.000 1.219 77 Y CA -0.035 57.922 58.100 -0.238 0.000 1.485 77 Y CB -1.879 36.278 38.460 -0.506 0.000 1.450 77 Y HN 0.184 nan 8.280 nan 0.000 0.603 78 V N 0.296 120.161 119.914 -0.083 0.000 2.439 78 V HA 0.402 4.524 4.120 0.003 0.000 0.282 78 V C 0.633 176.663 176.094 -0.107 0.000 1.039 78 V CA -0.477 61.769 62.300 -0.090 0.000 0.913 78 V CB 1.991 33.760 31.823 -0.091 0.000 0.983 78 V HN 0.234 nan 8.190 nan 0.000 0.460 79 T N 6.478 120.957 114.554 -0.125 0.000 2.770 79 T HA 0.544 4.896 4.350 0.003 0.000 0.297 79 T C -0.113 174.486 174.700 -0.167 0.000 0.997 79 T CA -0.061 61.922 62.100 -0.194 0.000 0.949 79 T CB 0.302 69.040 68.868 -0.215 0.000 0.941 79 T HN 0.391 nan 8.240 nan 0.000 0.457 80 I N 3.469 123.927 120.570 -0.186 0.000 2.307 80 I HA 0.323 4.495 4.170 0.003 0.000 0.287 80 I C 1.348 177.353 176.117 -0.186 0.000 1.054 80 I CA -0.736 60.484 61.300 -0.134 0.000 1.218 80 I CB 0.710 38.654 38.000 -0.092 0.000 1.398 80 I HN 0.633 nan 8.210 nan 0.000 0.475 81 G N 5.325 114.034 108.800 -0.151 0.000 2.559 81 G HA2 0.008 3.969 3.960 0.003 0.000 0.235 81 G HA3 0.008 3.969 3.960 0.003 0.000 0.235 81 G C 0.235 175.060 174.900 -0.124 0.000 1.266 81 G CA -0.384 44.611 45.100 -0.176 0.000 0.847 81 G HN 0.613 nan 8.290 nan 0.000 0.583 82 H N 0.980 120.042 119.070 -0.013 0.000 3.140 82 H HA -0.103 4.455 4.556 0.003 0.000 0.316 82 H C 1.049 176.389 175.328 0.019 0.000 0.986 82 H CA 1.266 57.320 56.048 0.010 0.000 1.397 82 H CB 0.201 29.975 29.762 0.020 0.000 1.377 82 H HN 0.734 nan 8.280 nan 0.000 0.585 83 N N -1.469 117.313 118.700 0.137 0.000 2.778 83 N HA -0.207 4.535 4.740 0.003 0.000 0.249 83 N C -0.131 175.415 175.510 0.060 0.000 1.069 83 N CA 0.918 54.021 53.050 0.088 0.000 0.831 83 N CB -0.800 37.739 38.487 0.086 0.000 1.142 83 N HN 0.793 nan 8.380 nan 0.000 0.573 84 A N -0.344 122.503 122.820 0.046 0.000 2.296 84 A HA 0.660 4.982 4.320 0.003 0.000 0.264 84 A C 0.407 178.011 177.584 0.033 0.000 1.097 84 A CA 0.119 52.175 52.037 0.032 0.000 0.811 84 A CB 0.581 19.590 19.000 0.014 0.000 1.072 84 A HN 0.189 nan 8.150 nan 0.000 0.495 85 M N 1.472 121.093 119.600 0.036 0.000 2.224 85 M HA 0.426 4.908 4.480 0.003 0.000 0.281 85 M C -1.982 174.353 176.300 0.059 0.000 1.025 85 M CA -0.386 54.944 55.300 0.051 0.000 0.954 85 M CB 1.440 34.078 32.600 0.062 0.000 1.639 85 M HN 0.364 nan 8.290 nan 0.000 0.461 86 V N 5.347 125.295 119.914 0.056 0.000 2.384 86 V HA 0.441 4.563 4.120 0.003 0.000 0.287 86 V C -0.528 175.610 176.094 0.074 0.000 1.020 86 V CA -0.632 61.699 62.300 0.052 0.000 0.850 86 V CB 1.525 33.357 31.823 0.015 0.000 0.987 86 V HN 0.724 nan 8.190 nan 0.000 0.436 87 H N 3.734 122.810 119.070 0.010 0.000 2.860 87 H HA 0.389 4.947 4.556 0.003 0.000 0.312 87 H C 0.877 176.191 175.328 -0.022 0.000 0.995 87 H CA 0.458 56.511 56.048 0.009 0.000 1.311 87 H CB 1.415 31.186 29.762 0.015 0.000 1.478 87 H HN 0.933 nan 8.280 nan 0.000 0.508 88 G N 3.646 112.392 108.800 -0.090 0.000 2.356 88 G HA2 -0.178 3.783 3.960 0.003 0.000 0.296 88 G HA3 -0.178 3.783 3.960 0.003 0.000 0.296 88 G C 0.082 175.018 174.900 0.061 0.000 1.022 88 G CA 0.610 45.721 45.100 0.019 0.000 0.961 88 G HN 0.802 nan 8.290 nan 0.000 0.510 89 A N -0.713 122.128 122.820 0.035 0.000 2.350 89 A HA 0.881 5.203 4.320 0.003 0.000 0.318 89 A C 0.114 177.718 177.584 0.033 0.000 1.132 89 A CA -0.756 51.304 52.037 0.037 0.000 0.811 89 A CB 1.256 20.270 19.000 0.024 0.000 1.313 89 A HN 0.315 nan 8.150 nan 0.000 0.454 90 K N 0.654 121.074 120.400 0.033 0.000 2.265 90 K HA 0.576 4.898 4.320 0.003 0.000 0.267 90 K C -1.460 175.147 176.600 0.012 0.000 0.994 90 K CA -0.382 55.919 56.287 0.022 0.000 0.860 90 K CB 1.840 34.354 32.500 0.023 0.000 1.099 90 K HN 0.376 nan 8.250 nan 0.000 0.448 91 V N 2.490 122.408 119.914 0.006 0.000 2.487 91 V HA 0.347 4.469 4.120 0.003 0.000 0.298 91 V C 0.758 176.844 176.094 -0.014 0.000 1.028 91 V CA -0.796 61.501 62.300 -0.005 0.000 0.860 91 V CB 1.617 33.434 31.823 -0.011 0.000 0.991 91 V HN 0.990 nan 8.190 nan 0.000 0.427 92 G N 3.599 112.385 108.800 -0.024 0.000 2.514 92 G HA2 0.167 4.129 3.960 0.003 0.000 0.245 92 G HA3 0.167 4.129 3.960 0.003 0.000 0.245 92 G C -0.079 174.782 174.900 -0.065 0.000 1.488 92 G CA -0.530 44.549 45.100 -0.035 0.000 1.063 92 G HN 0.629 nan 8.290 nan 0.000 0.557 93 N N -0.901 117.748 118.700 -0.085 0.000 2.487 93 N HA 0.289 5.030 4.740 0.003 0.000 0.292 93 N C -1.022 174.369 175.510 -0.197 0.000 1.108 93 N CA -0.311 52.624 53.050 -0.192 0.000 0.956 93 N CB 0.943 39.328 38.487 -0.171 0.000 1.176 93 N HN 0.445 nan 8.380 nan 0.000 0.484 94 Y N -2.025 118.194 120.300 -0.134 0.000 3.057 94 Y HA -0.205 4.346 4.550 0.002 0.000 0.192 94 Y C -0.615 175.186 175.900 -0.164 0.000 1.448 94 Y CA -0.113 57.865 58.100 -0.204 0.000 1.065 94 Y CB -1.989 36.140 38.460 -0.552 0.000 1.369 94 Y HN 0.140 nan 8.280 nan 0.000 0.460 95 V N 2.504 122.398 119.914 -0.034 0.000 2.495 95 V HA 0.489 4.611 4.120 0.003 0.000 0.298 95 V C 0.424 176.501 176.094 -0.029 0.000 1.031 95 V CA -1.069 61.218 62.300 -0.022 0.000 0.871 95 V CB 2.290 34.092 31.823 -0.034 0.000 0.988 95 V HN 0.246 nan 8.190 nan 0.000 0.432 96 I N 5.642 126.209 120.570 -0.005 0.000 2.328 96 I HA 0.414 4.586 4.170 0.003 0.000 0.287 96 I C -0.366 175.754 176.117 0.005 0.000 1.012 96 I CA -0.247 61.044 61.300 -0.015 0.000 1.195 96 I CB 1.258 39.271 38.000 0.022 0.000 1.350 96 I HN 0.449 nan 8.210 nan 0.000 0.464 97 I N 6.151 126.710 120.570 -0.019 0.000 2.301 97 I HA 0.211 4.383 4.170 0.003 0.000 0.292 97 I C 1.241 177.361 176.117 0.005 0.000 1.046 97 I CA -0.182 61.114 61.300 -0.006 0.000 1.282 97 I CB 0.828 38.815 38.000 -0.021 0.000 1.409 97 I HN 0.598 nan 8.210 nan 0.000 0.484 98 G N 6.939 115.758 108.800 0.031 0.000 2.562 98 G HA2 0.144 4.106 3.960 0.003 0.000 0.233 98 G HA3 0.144 4.106 3.960 0.003 0.000 0.233 98 G C 0.155 175.083 174.900 0.046 0.000 1.266 98 G CA -0.520 44.609 45.100 0.049 0.000 0.852 98 G HN 0.574 nan 8.290 nan 0.000 0.581 99 I N 0.665 121.278 120.570 0.071 0.000 2.752 99 I HA -0.077 4.095 4.170 0.003 0.000 0.289 99 I C 1.544 177.702 176.117 0.069 0.000 1.197 99 I CA 1.046 62.400 61.300 0.090 0.000 1.432 99 I CB 0.891 38.971 38.000 0.132 0.000 1.359 99 I HN 0.693 nan 8.210 nan 0.000 0.571 100 S N 2.869 118.609 115.700 0.066 0.000 3.521 100 S HA -0.168 4.304 4.470 0.003 0.000 0.328 100 S C 0.531 175.155 174.600 0.040 0.000 1.165 100 S CA 0.722 58.953 58.200 0.051 0.000 0.941 100 S CB -0.772 62.458 63.200 0.049 0.000 0.951 100 S HN 0.951 nan 8.310 nan 0.000 0.539 101 S N -0.478 115.244 115.700 0.037 0.000 2.713 101 S HA 0.833 5.304 4.470 0.003 0.000 0.277 101 S C -0.004 174.613 174.600 0.028 0.000 1.168 101 S CA -0.305 57.913 58.200 0.031 0.000 0.994 101 S CB 2.004 65.222 63.200 0.030 0.000 1.054 101 S HN 0.631 nan 8.310 nan 0.000 0.555 102 V N 1.275 121.204 119.914 0.025 0.000 2.686 102 V HA 0.473 4.595 4.120 0.003 0.000 0.306 102 V C -1.181 174.927 176.094 0.023 0.000 1.065 102 V CA -0.724 61.592 62.300 0.026 0.000 0.894 102 V CB 1.682 33.517 31.823 0.020 0.000 1.004 102 V HN 0.802 nan 8.190 nan 0.000 0.424 103 I N 5.474 126.063 120.570 0.031 0.000 2.410 103 I HA 0.488 4.660 4.170 0.003 0.000 0.286 103 I C -0.102 176.037 176.117 0.037 0.000 1.009 103 I CA -0.331 60.985 61.300 0.026 0.000 1.111 103 I CB 1.454 39.468 38.000 0.024 0.000 1.262 103 I HN 0.428 nan 8.210 nan 0.000 0.443 104 L N 4.042 125.272 121.223 0.011 0.000 2.448 104 L HA 0.368 4.709 4.340 0.003 0.000 0.258 104 L C 0.130 176.982 176.870 -0.029 0.000 1.104 104 L CA -0.915 53.922 54.840 -0.005 0.000 0.800 104 L CB 0.688 42.720 42.059 -0.046 0.000 1.241 104 L HN 0.472 nan 8.230 nan 0.000 0.472 105 D N 0.666 121.020 120.400 -0.075 0.000 2.533 105 D HA 0.276 4.918 4.640 0.003 0.000 0.236 105 D C 0.948 177.059 176.300 -0.315 0.000 1.137 105 D CA 1.481 55.354 54.000 -0.212 0.000 0.867 105 D CB 0.450 41.029 40.800 -0.368 0.000 1.170 105 D HN 0.787 nan 8.370 nan 0.000 0.474 106 G N 1.364 110.022 108.800 -0.237 0.000 2.205 106 G HA2 -0.253 3.708 3.960 0.003 0.000 0.261 106 G HA3 -0.253 3.708 3.960 0.003 0.000 0.261 106 G C 0.554 175.457 174.900 0.005 0.000 0.980 106 G CA 0.034 45.097 45.100 -0.062 0.000 0.632 106 G HN 0.895 nan 8.290 nan 0.000 0.533 107 A N 0.050 122.861 122.820 -0.016 0.000 2.445 107 A HA 0.574 4.896 4.320 0.003 0.000 0.242 107 A C 0.562 178.159 177.584 0.021 0.000 1.075 107 A CA 1.047 53.086 52.037 0.003 0.000 0.777 107 A CB 0.440 19.439 19.000 -0.002 0.000 1.013 107 A HN 0.575 nan 8.150 nan 0.000 0.493 108 K N 2.815 123.227 120.400 0.020 0.000 2.559 108 K HA 0.400 4.721 4.320 0.003 0.000 0.249 108 K C -1.293 175.315 176.600 0.014 0.000 0.958 108 K CA -0.538 55.761 56.287 0.021 0.000 0.901 108 K CB 0.559 33.074 32.500 0.024 0.000 1.124 108 K HN 0.596 nan 8.250 nan 0.000 0.437 109 I N 3.534 124.110 120.570 0.009 0.000 2.315 109 I HA 0.217 4.389 4.170 0.003 0.000 0.291 109 I C 1.266 177.380 176.117 -0.004 0.000 1.006 109 I CA -0.291 61.012 61.300 0.004 0.000 1.265 109 I CB 0.615 38.616 38.000 0.001 0.000 1.387 109 I HN 0.679 nan 8.210 nan 0.000 0.475 110 G N 5.748 114.545 108.800 -0.006 0.000 2.570 110 G HA2 0.154 4.115 3.960 0.003 0.000 0.276 110 G HA3 0.154 4.115 3.960 0.003 0.000 0.276 110 G C -0.214 174.655 174.900 -0.052 0.000 1.346 110 G CA -0.433 44.655 45.100 -0.020 0.000 1.034 110 G HN 0.584 nan 8.290 nan 0.000 0.512 111 D N -0.480 119.867 120.400 -0.089 0.000 2.283 111 D HA 0.253 4.895 4.640 0.003 0.000 0.248 111 D C 0.115 176.272 176.300 -0.238 0.000 1.072 111 D CA -0.060 53.847 54.000 -0.154 0.000 0.929 111 D CB 0.458 41.179 40.800 -0.132 0.000 1.182 111 D HN 0.451 nan 8.370 nan 0.000 0.433 112 H N -1.085 117.899 119.070 -0.143 0.000 2.765 112 H HA -0.128 4.430 4.556 0.003 0.000 0.332 112 H C -0.914 174.329 175.328 -0.143 0.000 1.180 112 H CA 0.190 56.119 56.048 -0.199 0.000 1.142 112 H CB -1.492 27.929 29.762 -0.569 0.000 1.576 112 H HN 0.015 nan 8.280 nan 0.000 0.420 113 V N 2.190 122.120 119.914 0.027 0.000 2.823 113 V HA 0.528 4.649 4.120 0.003 0.000 0.312 113 V C 0.716 176.849 176.094 0.064 0.000 1.072 113 V CA -0.702 61.624 62.300 0.043 0.000 0.937 113 V CB 3.147 34.979 31.823 0.015 0.000 1.013 113 V HN 0.266 nan 8.190 nan 0.000 0.430 114 I N 4.833 125.452 120.570 0.081 0.000 2.418 114 I HA 0.442 4.614 4.170 0.003 0.000 0.287 114 I C -1.002 175.157 176.117 0.070 0.000 1.008 114 I CA -0.549 60.804 61.300 0.089 0.000 1.104 114 I CB 1.835 39.912 38.000 0.128 0.000 1.264 114 I HN 0.311 nan 8.210 nan 0.000 0.438 115 I N 5.271 125.875 120.570 0.057 0.000 2.321 115 I HA 0.307 4.479 4.170 0.003 0.000 0.291 115 I C 0.995 177.145 176.117 0.055 0.000 0.998 115 I CA -0.154 61.174 61.300 0.047 0.000 1.227 115 I CB 1.022 39.041 38.000 0.033 0.000 1.368 115 I HN 0.575 nan 8.210 nan 0.000 0.466 116 G N 4.549 113.380 108.800 0.053 0.000 2.614 116 G HA2 0.359 4.321 3.960 0.003 0.000 0.239 116 G HA3 0.359 4.321 3.960 0.003 0.000 0.239 116 G C 0.228 175.158 174.900 0.050 0.000 1.240 116 G CA -0.370 44.763 45.100 0.055 0.000 0.842 116 G HN 0.829 nan 8.290 nan 0.000 0.584 117 A N -0.088 122.765 122.820 0.054 0.000 2.546 117 A HA 0.512 4.834 4.320 0.003 0.000 0.243 117 A C 1.723 179.332 177.584 0.041 0.000 1.063 117 A CA 1.171 53.239 52.037 0.052 0.000 0.757 117 A CB -0.368 18.666 19.000 0.056 0.000 0.991 117 A HN 2.614 nan 8.150 nan 0.000 0.503 118 G N 0.793 109.616 108.800 0.038 0.000 2.184 118 G HA2 0.089 4.051 3.960 0.003 0.000 0.264 118 G HA3 0.089 4.051 3.960 0.003 0.000 0.264 118 G C 0.666 175.581 174.900 0.026 0.000 0.975 118 G CA 0.717 45.835 45.100 0.030 0.000 0.642 118 G HN 2.199 nan 8.290 nan 0.000 0.536 119 A N -0.731 122.106 122.820 0.028 0.000 2.366 119 A HA 0.694 5.016 4.320 0.003 0.000 0.249 119 A C 0.244 177.840 177.584 0.020 0.000 1.084 119 A CA 0.507 52.558 52.037 0.024 0.000 0.794 119 A CB 1.169 20.185 19.000 0.027 0.000 1.034 119 A HN 1.180 nan 8.150 nan 0.000 0.491 120 V N 2.394 122.317 119.914 0.015 0.000 2.409 120 V HA 0.265 4.387 4.120 0.003 0.000 0.290 120 V C -0.399 175.700 176.094 0.008 0.000 1.017 120 V CA -0.514 61.793 62.300 0.011 0.000 0.841 120 V CB 1.471 33.297 31.823 0.005 0.000 1.003 120 V HN 0.615 nan 8.190 nan 0.000 0.426 121 V N 8.305 128.224 119.914 0.008 0.000 2.389 121 V HA 0.259 4.380 4.120 0.003 0.000 0.264 121 V C -2.019 174.072 176.094 -0.004 0.000 1.049 121 V CA -1.627 60.677 62.300 0.006 0.000 0.932 121 V CB 1.173 33.002 31.823 0.009 0.000 1.011 121 V HN 0.703 nan 8.190 nan 0.000 0.475 122 P HA 0.145 nan 4.420 nan 0.000 0.269 122 P C -2.587 174.695 177.300 -0.031 0.000 1.217 122 P CA -1.029 62.059 63.100 -0.019 0.000 0.783 122 P CB -0.176 31.515 31.700 -0.014 0.000 0.898 123 P HA -0.037 nan 4.420 nan 0.000 0.266 123 P C 0.108 177.373 177.300 -0.059 0.000 1.195 123 P CA 0.718 63.770 63.100 -0.081 0.000 0.768 123 P CB -0.053 31.583 31.700 -0.106 0.000 0.838 124 N N -1.442 117.221 118.700 -0.062 0.000 2.815 124 N HA -0.219 4.523 4.740 0.003 0.000 0.247 124 N C 0.123 175.632 175.510 -0.001 0.000 1.030 124 N CA 1.141 54.179 53.050 -0.019 0.000 0.881 124 N CB -1.102 37.380 38.487 -0.008 0.000 1.134 124 N HN 0.419 nan 8.380 nan 0.000 0.582 125 K N 2.534 122.931 120.400 -0.006 0.000 2.379 125 K HA 0.148 4.470 4.320 0.003 0.000 0.284 125 K C -0.176 176.431 176.600 0.011 0.000 1.044 125 K CA 0.405 56.695 56.287 0.004 0.000 0.974 125 K CB 0.469 32.970 32.500 0.002 0.000 0.962 125 K HN 0.074 nan 8.250 nan 0.000 0.474 126 E N 4.850 125.060 120.200 0.016 0.000 2.134 126 E HA 0.244 4.595 4.350 0.003 0.000 0.278 126 E C -0.461 176.152 176.600 0.021 0.000 0.959 126 E CA -0.731 55.681 56.400 0.020 0.000 0.783 126 E CB 1.097 30.810 29.700 0.022 0.000 1.095 126 E HN 0.401 nan 8.360 nan 0.000 0.399 127 I N 4.915 125.497 120.570 0.021 0.000 2.330 127 I HA 0.284 4.456 4.170 0.003 0.000 0.289 127 I C -2.215 173.919 176.117 0.028 0.000 1.001 127 I CA -2.865 58.450 61.300 0.025 0.000 1.193 127 I CB 0.706 38.719 38.000 0.023 0.000 1.345 127 I HN 0.185 nan 8.210 nan 0.000 0.461 128 P HA 0.094 nan 4.420 nan 0.000 0.272 128 P C -0.534 176.795 177.300 0.048 0.000 1.240 128 P CA -0.302 62.827 63.100 0.049 0.000 0.791 128 P CB 0.582 32.320 31.700 0.064 0.000 0.978 129 D N 0.468 120.897 120.400 0.048 0.000 2.400 129 D HA -0.031 4.611 4.640 0.003 0.000 0.238 129 D C 0.256 176.602 176.300 0.076 0.000 1.157 129 D CA 0.555 54.534 54.000 -0.035 0.000 0.889 129 D CB -0.244 40.521 40.800 -0.057 0.000 1.199 129 D HN 0.438 nan 8.370 nan 0.000 0.436 130 Y N -1.522 118.846 120.300 0.114 0.000 4.079 130 Y HA -0.271 4.280 4.550 0.002 0.000 0.223 130 Y C 0.330 176.269 175.900 0.065 0.000 1.155 130 Y CA 0.434 58.586 58.100 0.087 0.000 1.805 130 Y CB -2.166 36.320 38.460 0.043 0.000 1.571 130 Y HN 0.053 nan 8.280 nan 0.000 0.654 131 S N 0.262 116.043 115.700 0.135 0.000 2.565 131 S HA 0.704 5.176 4.470 0.003 0.000 0.290 131 S C -0.338 174.316 174.600 0.090 0.000 1.150 131 S CA -0.818 57.444 58.200 0.104 0.000 1.058 131 S CB 2.079 65.323 63.200 0.074 0.000 1.032 131 S HN 0.264 nan 8.310 nan 0.000 0.510 132 L N 3.672 124.943 121.223 0.080 0.000 2.287 132 L HA 0.651 4.993 4.340 0.003 0.000 0.287 132 L C -1.211 175.692 176.870 0.056 0.000 1.022 132 L CA -0.343 54.540 54.840 0.072 0.000 0.814 132 L CB 1.071 43.172 42.059 0.069 0.000 1.217 132 L HN 0.424 nan 8.230 nan 0.000 0.420 133 V N 6.663 126.608 119.914 0.051 0.000 2.417 133 V HA 0.572 4.694 4.120 0.003 0.000 0.291 133 V C -0.042 176.075 176.094 0.038 0.000 1.024 133 V CA -0.491 61.834 62.300 0.041 0.000 0.861 133 V CB 1.439 33.283 31.823 0.036 0.000 0.985 133 V HN 0.677 nan 8.190 nan 0.000 0.436 134 L N 3.535 124.778 121.223 0.032 0.000 2.376 134 L HA 0.988 5.329 4.340 0.003 0.000 0.258 134 L C 0.433 177.317 176.870 0.024 0.000 1.013 134 L CA -0.412 54.445 54.840 0.029 0.000 0.822 134 L CB 2.265 44.341 42.059 0.029 0.000 1.388 134 L HN 0.922 nan 8.230 nan 0.000 0.413 135 G N 0.756 109.569 108.800 0.021 0.000 2.710 135 G HA2 0.034 3.995 3.960 0.003 0.000 0.668 135 G HA3 0.034 3.995 3.960 0.003 0.000 0.668 135 G C -1.466 173.443 174.900 0.015 0.000 1.320 135 G CA -0.677 44.434 45.100 0.017 0.000 0.860 135 G HN 0.539 nan 8.290 nan 0.000 0.538 136 V N 2.574 122.495 119.914 0.011 0.000 2.498 136 V HA 0.501 4.623 4.120 0.003 0.000 0.283 136 V C -1.365 174.733 176.094 0.006 0.000 1.015 136 V CA -0.607 61.698 62.300 0.008 0.000 0.867 136 V CB 1.389 33.216 31.823 0.008 0.000 1.025 136 V HN 1.017 nan 8.190 nan 0.000 0.441 137 P HA 0.280 nan 4.420 nan 0.000 0.271 137 P C 0.367 177.672 177.300 0.009 0.000 1.218 137 P CA 0.070 63.173 63.100 0.005 0.000 0.780 137 P CB 1.164 32.865 31.700 0.002 0.000 0.901 138 G N 2.765 111.571 108.800 0.010 0.000 2.340 138 G HA2 0.211 4.173 3.960 0.003 0.000 0.245 138 G HA3 0.211 4.173 3.960 0.003 0.000 0.245 138 G C -0.137 174.773 174.900 0.016 0.000 1.294 138 G CA -0.394 44.715 45.100 0.015 0.000 0.896 138 G HN 0.411 nan 8.290 nan 0.000 0.522 139 K N 1.494 121.906 120.400 0.019 0.000 2.328 139 K HA 0.396 4.718 4.320 0.003 0.000 0.246 139 K C -0.693 175.923 176.600 0.026 0.000 0.955 139 K CA -0.963 55.337 56.287 0.021 0.000 0.817 139 K CB 2.648 35.160 32.500 0.019 0.000 1.208 139 K HN 0.211 nan 8.250 nan 0.000 0.432 140 V N 2.893 122.825 119.914 0.028 0.000 2.408 140 V HA 0.012 4.134 4.120 0.003 0.000 0.267 140 V C 1.404 177.518 176.094 0.033 0.000 1.047 140 V CA -0.156 62.165 62.300 0.035 0.000 0.937 140 V CB 0.866 32.712 31.823 0.039 0.000 0.999 140 V HN 0.670 nan 8.190 nan 0.000 0.472 141 V N 3.246 123.181 119.914 0.035 0.000 3.174 141 V HA 0.380 4.502 4.120 0.003 0.000 0.254 141 V C 0.640 176.752 176.094 0.031 0.000 1.120 141 V CA 0.773 63.091 62.300 0.030 0.000 1.114 141 V CB -0.725 31.115 31.823 0.028 0.000 0.756 141 V HN 0.973 nan 8.190 nan 0.000 0.467 142 R N -1.643 118.880 120.500 0.039 0.000 2.829 142 R HA 0.395 4.737 4.340 0.003 0.000 0.284 142 R C -1.590 174.744 176.300 0.056 0.000 1.006 142 R CA -0.885 55.239 56.100 0.040 0.000 0.844 142 R CB 0.390 30.710 30.300 0.033 0.000 1.309 142 R HN 0.061 nan 8.270 nan 0.000 0.494 143 Q N 0.909 120.743 119.800 0.056 0.000 2.260 143 Q HA 0.427 4.769 4.340 0.003 0.000 0.238 143 Q C -0.001 176.048 176.000 0.083 0.000 0.948 143 Q CA -0.587 55.265 55.803 0.082 0.000 0.895 143 Q CB 0.986 29.761 28.738 0.062 0.000 1.218 143 Q HN 0.470 nan 8.270 nan 0.000 0.470 144 L N 1.008 122.306 121.223 0.125 0.000 2.464 144 L HA 0.199 4.541 4.340 0.003 0.000 0.264 144 L C 1.086 177.998 176.870 0.071 0.000 1.199 144 L CA -0.269 54.641 54.840 0.117 0.000 0.818 144 L CB 0.257 42.422 42.059 0.177 0.000 1.102 144 L HN 0.716 nan 8.230 nan 0.000 0.473 145 T N -2.539 112.049 114.554 0.057 0.000 2.847 145 T HA 0.177 4.529 4.350 0.003 0.000 0.279 145 T C 0.843 175.556 174.700 0.022 0.000 0.984 145 T CA -0.754 61.361 62.100 0.024 0.000 0.988 145 T CB 1.246 70.125 68.868 0.019 0.000 1.040 145 T HN 0.621 nan 8.240 nan 0.000 0.528 146 E N 0.399 120.596 120.200 -0.006 0.000 2.118 146 E HA -0.172 4.180 4.350 0.003 0.000 0.195 146 E C 2.023 178.633 176.600 0.018 0.000 0.992 146 E CA 1.515 57.907 56.400 -0.015 0.000 0.804 146 E CB -0.081 29.600 29.700 -0.032 0.000 0.741 146 E HN 0.760 nan 8.360 nan 0.000 0.458 147 E N 0.959 121.174 120.200 0.026 0.000 2.077 147 E HA -0.179 4.173 4.350 0.003 0.000 0.193 147 E C 1.842 178.508 176.600 0.109 0.000 0.989 147 E CA 1.149 57.577 56.400 0.045 0.000 0.800 147 E CB -0.045 29.661 29.700 0.010 0.000 0.746 147 E HN 0.298 nan 8.360 nan 0.000 0.452 148 E N 0.357 120.625 120.200 0.114 0.000 2.106 148 E HA -0.121 4.231 4.350 0.003 0.000 0.192 148 E C 2.091 178.830 176.600 0.232 0.000 0.984 148 E CA 0.716 57.235 56.400 0.198 0.000 0.806 148 E CB -0.109 29.684 29.700 0.155 0.000 0.750 148 E HN 0.286 nan 8.360 nan 0.000 0.458 149 I N 1.527 122.186 120.570 0.148 0.000 2.252 149 I HA -0.233 3.939 4.170 0.003 0.000 0.245 149 I C 2.284 178.460 176.117 0.099 0.000 1.102 149 I CA 1.003 62.369 61.300 0.109 0.000 1.385 149 I CB -0.202 37.799 38.000 0.001 0.000 1.064 149 I HN 0.055 nan 8.210 nan 0.000 0.414 150 E N 0.014 120.271 120.200 0.096 0.000 2.150 150 E HA -0.248 4.104 4.350 0.003 0.000 0.193 150 E C 1.876 178.593 176.600 0.195 0.000 0.985 150 E CA 1.095 57.551 56.400 0.093 0.000 0.814 150 E CB -0.325 29.425 29.700 0.082 0.000 0.752 150 E HN 0.678 nan 8.360 nan 0.000 0.466 151 W N 2.508 123.833 121.300 0.043 0.000 2.402 151 W HA -0.167 4.494 4.660 0.002 0.000 0.286 151 W C 1.907 178.485 176.519 0.098 0.000 1.221 151 W CA 1.911 59.293 57.345 0.062 0.000 1.257 151 W CB 0.167 29.661 29.460 0.056 0.000 1.120 151 W HN 0.094 nan 8.180 nan 0.000 0.551 152 T N -1.364 113.240 114.554 0.084 0.000 2.929 152 T HA -0.244 4.108 4.350 0.003 0.000 0.271 152 T C 1.674 176.390 174.700 0.026 0.000 1.085 152 T CA 1.642 63.756 62.100 0.023 0.000 1.125 152 T CB -0.261 68.736 68.868 0.214 0.000 0.874 152 T HN 0.232 nan 8.240 nan 0.000 0.494 153 K N 0.849 121.267 120.400 0.030 0.000 2.190 153 K HA 0.198 4.519 4.320 0.003 0.000 0.202 153 K C 2.435 178.987 176.600 -0.080 0.000 1.045 153 K CA 0.296 56.589 56.287 0.009 0.000 0.976 153 K CB -0.050 32.388 32.500 -0.103 0.000 0.849 153 K HN 0.226 nan 8.250 nan 0.000 0.468 154 K N 1.300 121.642 120.400 -0.097 0.000 2.074 154 K HA -0.223 4.099 4.320 0.003 0.000 0.209 154 K C 2.046 178.470 176.600 -0.294 0.000 1.048 154 K CA 1.893 58.134 56.287 -0.076 0.000 0.926 154 K CB -0.205 32.401 32.500 0.176 0.000 0.713 154 K HN 0.095 nan 8.250 nan 0.000 0.444 155 N N 0.379 118.575 118.700 -0.840 0.000 2.061 155 N HA -0.177 4.565 4.740 0.003 0.000 0.193 155 N C 1.549 176.943 175.510 -0.194 0.000 1.030 155 N CA 1.833 54.361 53.050 -0.871 0.000 0.856 155 N CB -0.378 37.421 38.487 -1.146 0.000 1.023 155 N HN 0.344 nan 8.380 nan 0.000 0.424 156 A N 0.756 123.514 122.820 -0.103 0.000 1.930 156 A HA -0.096 4.226 4.320 0.003 0.000 0.217 156 A C 2.109 179.800 177.584 0.178 0.000 1.175 156 A CA 1.406 53.501 52.037 0.096 0.000 0.627 156 A CB -0.530 18.585 19.000 0.190 0.000 0.815 156 A HN 0.495 nan 8.150 nan 0.000 0.443 157 E N -0.286 119.997 120.200 0.139 0.000 2.110 157 E HA -0.137 4.215 4.350 0.003 0.000 0.193 157 E C 1.831 178.495 176.600 0.107 0.000 0.988 157 E CA 1.061 57.541 56.400 0.134 0.000 0.804 157 E CB -0.284 29.471 29.700 0.091 0.000 0.745 157 E HN 0.698 nan 8.360 nan 0.000 0.458 158 I N 0.149 120.763 120.570 0.074 0.000 2.208 158 I HA -0.297 3.875 4.170 0.003 0.000 0.245 158 I C 1.980 178.081 176.117 -0.026 0.000 1.097 158 I CA 1.283 62.598 61.300 0.025 0.000 1.363 158 I CB -0.238 37.771 38.000 0.014 0.000 1.051 158 I HN 0.136 nan 8.210 nan 0.000 0.413 159 Y N 0.091 120.413 120.300 0.038 0.000 2.293 159 Y HA -0.168 4.383 4.550 0.003 0.000 0.291 159 Y C 2.474 178.482 175.900 0.181 0.000 1.137 159 Y CA 1.090 59.245 58.100 0.093 0.000 1.202 159 Y CB -0.306 38.203 38.460 0.082 0.000 0.990 159 Y HN -0.104 nan 8.280 nan 0.000 0.537 160 V N -0.048 120.024 119.914 0.263 0.000 2.343 160 V HA -0.257 3.865 4.120 0.003 0.000 0.247 160 V C 2.108 178.297 176.094 0.159 0.000 1.051 160 V CA 1.928 64.356 62.300 0.214 0.000 1.036 160 V CB -0.371 31.568 31.823 0.193 0.000 0.654 160 V HN 0.369 nan 8.190 nan 0.000 0.451 161 E N -0.333 119.935 120.200 0.113 0.000 2.072 161 E HA -0.164 4.188 4.350 0.003 0.000 0.191 161 E C 2.120 178.764 176.600 0.074 0.000 0.985 161 E CA 0.832 57.276 56.400 0.074 0.000 0.801 161 E CB -0.448 29.279 29.700 0.046 0.000 0.750 161 E HN 0.397 nan 8.360 nan 0.000 0.452 162 L N 1.170 122.431 121.223 0.063 0.000 2.046 162 L HA -0.115 4.227 4.340 0.003 0.000 0.208 162 L C 2.254 179.301 176.870 0.294 0.000 1.077 162 L CA 1.870 56.772 54.840 0.102 0.000 0.747 162 L CB -0.932 41.035 42.059 -0.155 0.000 0.896 162 L HN 0.060 nan 8.230 nan 0.000 0.432 163 A N -1.053 121.959 122.820 0.319 0.000 1.883 163 A HA -0.298 4.024 4.320 0.003 0.000 0.217 163 A C 2.333 179.883 177.584 -0.057 0.000 1.186 163 A CA 1.953 54.063 52.037 0.123 0.000 0.624 163 A CB -0.716 18.415 19.000 0.219 0.000 0.822 163 A HN 0.569 nan 8.150 nan 0.000 0.444 164 E N -0.325 119.897 120.200 0.037 0.000 2.110 164 E HA -0.228 4.124 4.350 0.003 0.000 0.193 164 E C 2.066 178.653 176.600 -0.020 0.000 0.988 164 E CA 1.429 57.835 56.400 0.009 0.000 0.804 164 E CB -0.121 29.602 29.700 0.037 0.000 0.745 164 E HN 0.634 nan 8.360 nan 0.000 0.458 165 K N -0.331 120.071 120.400 0.003 0.000 2.057 165 K HA -0.200 4.122 4.320 0.003 0.000 0.207 165 K C 2.064 178.596 176.600 -0.114 0.000 1.049 165 K CA 1.533 57.797 56.287 -0.037 0.000 0.931 165 K CB -0.108 32.378 32.500 -0.024 0.000 0.714 165 K HN 0.337 nan 8.250 nan 0.000 0.440 166 H N 0.077 119.005 119.070 -0.237 0.000 2.363 166 H HA -0.044 4.513 4.556 0.003 0.000 0.301 166 H C 2.282 177.396 175.328 -0.357 0.000 1.074 166 H CA 1.573 57.394 56.048 -0.378 0.000 1.354 166 H CB 0.048 29.308 29.762 -0.836 0.000 1.397 166 H HN 0.206 nan 8.280 nan 0.000 0.516 167 I N 0.986 121.406 120.570 -0.251 0.000 2.208 167 I HA -0.287 3.885 4.170 0.003 0.000 0.245 167 I C 2.149 178.260 176.117 -0.011 0.000 1.097 167 I CA 1.544 62.813 61.300 -0.051 0.000 1.363 167 I CB -0.066 37.938 38.000 0.006 0.000 1.051 167 I HN 0.196 nan 8.210 nan 0.000 0.413 168 K N -0.088 120.291 120.400 -0.034 0.000 2.211 168 K HA 0.089 4.411 4.320 0.003 0.000 0.201 168 K C 1.784 178.365 176.600 -0.031 0.000 1.052 168 K CA 1.034 57.309 56.287 -0.021 0.000 0.973 168 K CB 0.004 32.493 32.500 -0.018 0.000 0.766 168 K HN 0.347 nan 8.250 nan 0.000 0.466 169 G N 0.667 109.429 108.800 -0.063 0.000 3.192 169 G HA2 0.034 3.995 3.960 0.003 0.000 0.239 169 G HA3 0.034 3.995 3.960 0.003 0.000 0.239 169 G C 0.234 175.090 174.900 -0.074 0.000 1.084 169 G CA -0.340 44.718 45.100 -0.069 0.000 0.784 169 G HN -0.074 nan 8.290 nan 0.000 0.540 170 R N 0.981 121.445 120.500 -0.059 0.000 2.543 170 R HA 0.418 4.760 4.340 0.003 0.000 0.277 170 R C -0.539 175.771 176.300 0.017 0.000 1.074 170 R CA 0.094 56.185 56.100 -0.015 0.000 1.076 170 R CB 1.053 31.396 30.300 0.073 0.000 0.993 170 R HN 0.154 nan 8.270 nan 0.000 0.459 171 K N 2.195 122.608 120.400 0.022 0.000 2.581 171 K HA 0.197 4.519 4.320 0.003 0.000 0.249 171 K C -0.998 175.622 176.600 0.032 0.000 0.966 171 K CA -0.716 55.585 56.287 0.024 0.000 0.811 171 K CB 1.690 34.196 32.500 0.009 0.000 1.223 171 K HN 0.374 nan 8.250 nan 0.000 0.438 172 R N 4.902 125.424 120.500 0.037 0.000 2.438 172 R HA 0.401 4.742 4.340 0.003 0.000 0.287 172 R C -0.091 176.225 176.300 0.027 0.000 1.077 172 R CA -0.110 56.013 56.100 0.038 0.000 1.034 172 R CB 0.336 30.659 30.300 0.038 0.000 0.993 172 R HN 0.641 nan 8.270 nan 0.000 0.459 173 I N 0.000 120.586 120.570 0.026 0.000 2.984 173 I HA 0.000 4.172 4.170 0.003 0.000 0.288 173 I CA 0.000 61.312 61.300 0.020 0.000 1.566 173 I CB 0.000 38.010 38.000 0.017 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494