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 2wnx_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPDANASISV SYKCGVKDGT KNTIRATINI KNTGTTPVNL SDIKVRYWFT DATA SEQUENCE SDGNEQNNFV CDYAAFGTDK VKGIVKKIEN SVPGADTYCE ISFTEDAGRL DATA SEQUENCE APGGSTGTIP FRIEGAAEYD QTDDYSYNSE MSDDFGDNTK ITAYIKDKLK DATA SEQUENCE YGVEAAA 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.705 174.700 0.008 0.000 1.109 6 T CA 0.000 62.104 62.100 0.007 0.000 1.349 6 T CB 0.000 68.873 68.868 0.009 0.000 0.612 7 P HA -0.065 nan 4.420 nan 0.000 0.216 7 P C 1.013 178.318 177.300 0.010 0.000 1.153 7 P CA 1.270 64.374 63.100 0.007 0.000 0.858 7 P CB -0.038 31.665 31.700 0.006 0.000 0.789 8 D N -1.028 119.379 120.400 0.012 0.000 2.144 8 D HA -0.074 4.570 4.640 0.007 0.000 0.200 8 D C 2.015 178.327 176.300 0.019 0.000 0.978 8 D CA 1.391 55.401 54.000 0.017 0.000 0.833 8 D CB -0.734 40.078 40.800 0.019 0.000 0.961 8 D HN 0.044 nan 8.370 nan 0.000 0.470 9 A N 0.942 123.772 122.820 0.016 0.000 1.940 9 A HA -0.231 4.094 4.320 0.007 0.000 0.219 9 A C 1.929 179.522 177.584 0.015 0.000 1.176 9 A CA 1.718 53.765 52.037 0.016 0.000 0.631 9 A CB -0.862 18.146 19.000 0.012 0.000 0.814 9 A HN 0.302 nan 8.150 nan 0.000 0.446 10 N N 0.100 118.808 118.700 0.013 0.000 2.331 10 N HA 0.183 4.928 4.740 0.007 0.000 0.180 10 N C 0.814 176.332 175.510 0.014 0.000 1.019 10 N CA 0.238 53.295 53.050 0.012 0.000 0.881 10 N CB -0.275 38.217 38.487 0.009 0.000 0.972 10 N HN 0.500 nan 8.380 nan 0.000 0.435 11 A N 1.186 124.015 122.820 0.015 0.000 2.561 11 A HA 0.293 4.618 4.320 0.007 0.000 0.234 11 A C 0.305 177.902 177.584 0.022 0.000 1.055 11 A CA 0.162 52.208 52.037 0.016 0.000 0.756 11 A CB 0.093 19.104 19.000 0.017 0.000 0.986 11 A HN 0.280 nan 8.150 nan 0.000 0.505 12 S N 1.108 116.821 115.700 0.021 0.000 2.536 12 S HA 0.751 5.225 4.470 0.007 0.000 0.271 12 S C -0.610 174.007 174.600 0.029 0.000 1.134 12 S CA -0.317 57.902 58.200 0.031 0.000 0.897 12 S CB 0.997 64.216 63.200 0.033 0.000 1.094 12 S HN 1.544 nan 8.310 nan 0.000 0.473 13 I N -0.706 119.890 120.570 0.043 0.000 2.969 13 I HA 0.915 5.090 4.170 0.007 0.000 0.307 13 I C -0.631 175.511 176.117 0.042 0.000 1.149 13 I CA -0.936 60.380 61.300 0.027 0.000 1.008 13 I CB 2.301 40.311 38.000 0.016 0.000 1.232 13 I HN 0.832 nan 8.210 nan 0.000 0.435 14 S N 2.569 118.244 115.700 -0.041 0.000 2.632 14 S HA 0.897 5.372 4.470 0.007 0.000 0.289 14 S C -0.946 173.403 174.600 -0.417 0.000 1.115 14 S CA -0.690 57.393 58.200 -0.195 0.000 0.889 14 S CB 2.102 65.275 63.200 -0.045 0.000 1.116 14 S HN 0.627 nan 8.310 nan 0.000 0.486 15 V N 1.909 121.249 119.914 -0.957 0.000 2.656 15 V HA 0.781 4.905 4.120 0.007 0.000 0.307 15 V C -0.086 175.832 176.094 -0.294 0.000 1.051 15 V CA -0.579 61.410 62.300 -0.519 0.000 0.893 15 V CB 1.802 33.367 31.823 -0.430 0.000 0.999 15 V HN 1.174 nan 8.190 nan 0.000 0.426 16 S N 3.537 119.249 115.700 0.020 0.000 2.621 16 S HA 0.867 5.342 4.470 0.007 0.000 0.302 16 S C -1.176 173.711 174.600 0.479 0.000 1.093 16 S CA -0.669 57.672 58.200 0.235 0.000 1.017 16 S CB 2.090 65.430 63.200 0.232 0.000 1.077 16 S HN 0.957 nan 8.310 nan 0.000 0.517 17 Y N 0.435 120.940 120.300 0.342 0.000 2.504 17 Y HA 0.676 5.230 4.550 0.007 0.000 0.344 17 Y C -1.167 174.647 175.900 -0.143 0.000 1.023 17 Y CA -0.760 57.463 58.100 0.204 0.000 1.020 17 Y CB 1.660 40.224 38.460 0.174 0.000 1.282 17 Y HN 0.934 nan 8.280 nan 0.000 0.454 18 K N 5.978 125.740 120.400 -1.064 0.000 2.507 18 K HA 0.466 4.791 4.320 0.007 0.000 0.252 18 K C -1.536 174.310 176.600 -1.257 0.000 0.943 18 K CA -0.721 54.797 56.287 -1.283 0.000 0.808 18 K CB 1.277 32.814 32.500 -1.604 0.000 1.142 18 K HN 0.902 nan 8.250 nan 0.000 0.426 19 C N 4.233 122.857 119.300 -1.126 0.000 2.648 19 C HA 0.442 4.906 4.460 0.007 0.000 0.415 19 C C 1.171 175.930 174.990 -0.384 0.000 1.366 19 C CA 0.045 58.689 59.018 -0.623 0.000 1.756 19 C CB -1.100 26.453 27.740 -0.312 0.000 2.549 19 C HN 0.936 nan 8.230 nan 0.000 0.597 20 G N 4.208 112.841 108.800 -0.278 0.000 2.508 20 G HA2 0.493 4.458 3.960 0.007 0.000 0.278 20 G HA3 0.493 4.458 3.960 0.007 0.000 0.278 20 G C 0.001 174.833 174.900 -0.112 0.000 1.389 20 G CA 0.226 45.199 45.100 -0.210 0.000 1.050 20 G HN 1.461 nan 8.290 nan 0.000 0.522 21 V N -2.085 117.773 119.914 -0.093 0.000 2.863 21 V HA 0.836 4.961 4.120 0.007 0.000 0.307 21 V C -0.269 175.811 176.094 -0.023 0.000 1.061 21 V CA -0.805 61.465 62.300 -0.049 0.000 1.024 21 V CB 1.167 32.959 31.823 -0.051 0.000 1.049 21 V HN 1.006 nan 8.190 nan 0.000 0.471 22 K N 0.839 121.240 120.400 0.002 0.000 2.477 22 K HA 0.733 5.057 4.320 0.007 0.000 0.255 22 K C -0.698 175.907 176.600 0.008 0.000 0.952 22 K CA -0.579 55.714 56.287 0.011 0.000 0.826 22 K CB 2.506 35.026 32.500 0.034 0.000 1.331 22 K HN 0.737 nan 8.250 nan 0.000 0.437 23 D N 0.498 120.902 120.400 0.007 0.000 3.435 23 D HA 0.354 4.998 4.640 0.007 0.000 0.209 23 D C 0.931 177.236 176.300 0.007 0.000 1.157 23 D CA 0.342 54.344 54.000 0.004 0.000 1.322 23 D CB 0.452 41.251 40.800 -0.002 0.000 0.924 23 D HN 0.547 nan 8.370 nan 0.000 0.180 24 G N -1.625 107.178 108.800 0.003 0.000 2.906 24 G HA2 0.038 4.002 3.960 0.007 0.000 0.200 24 G HA3 0.038 4.002 3.960 0.007 0.000 0.200 24 G C 1.427 176.327 174.900 -0.000 0.000 1.101 24 G CA 0.812 45.913 45.100 0.002 0.000 0.760 24 G HN 0.500 nan 8.290 nan 0.000 0.694 25 T N -0.390 114.162 114.554 -0.003 0.000 2.867 25 T HA 0.010 4.365 4.350 0.007 0.000 0.268 25 T C 1.401 176.096 174.700 -0.007 0.000 1.057 25 T CA 1.538 63.633 62.100 -0.009 0.000 1.136 25 T CB -0.182 68.679 68.868 -0.013 0.000 0.874 25 T HN 0.188 nan 8.240 nan 0.000 0.466 26 K N 1.524 121.929 120.400 0.008 0.000 3.160 26 K HA -0.146 4.179 4.320 0.007 0.000 0.280 26 K C -0.186 176.438 176.600 0.040 0.000 1.154 26 K CA 1.064 57.368 56.287 0.028 0.000 0.822 26 K CB -2.357 30.158 32.500 0.025 0.000 1.239 26 K HN 0.842 nan 8.250 nan 0.000 0.489 27 N N -0.570 118.141 118.700 0.018 0.000 2.275 27 N HA 0.058 4.803 4.740 0.007 0.000 0.236 27 N C -0.805 174.777 175.510 0.119 0.000 1.154 27 N CA -0.321 52.702 53.050 -0.045 0.000 0.866 27 N CB 0.812 39.221 38.487 -0.131 0.000 1.093 27 N HN -0.010 nan 8.380 nan 0.000 0.515 28 T N 0.949 115.626 114.554 0.205 0.000 2.937 28 T HA 0.435 4.790 4.350 0.007 0.000 0.297 28 T C -0.229 174.518 174.700 0.079 0.000 0.991 28 T CA -0.458 61.735 62.100 0.154 0.000 0.990 28 T CB 1.453 70.344 68.868 0.038 0.000 0.991 28 T HN 0.060 nan 8.240 nan 0.000 0.440 29 I N 3.600 124.138 120.570 -0.053 0.000 2.325 29 I HA 0.384 4.558 4.170 0.007 0.000 0.291 29 I C 0.534 176.494 176.117 -0.262 0.000 1.019 29 I CA -0.425 60.742 61.300 -0.222 0.000 1.302 29 I CB 0.709 38.422 38.000 -0.478 0.000 1.401 29 I HN 0.294 nan 8.210 nan 0.000 0.485 30 R N 5.455 125.806 120.500 -0.248 0.000 2.494 30 R HA 0.868 5.212 4.340 0.007 0.000 0.305 30 R C -0.939 175.095 176.300 -0.443 0.000 0.959 30 R CA -0.656 55.238 56.100 -0.344 0.000 0.864 30 R CB 2.168 32.339 30.300 -0.215 0.000 1.159 30 R HN 0.729 nan 8.270 nan 0.000 0.446 31 A N 1.488 123.863 122.820 -0.741 0.000 2.609 31 A HA 0.705 5.029 4.320 0.007 0.000 0.291 31 A C -1.114 176.112 177.584 -0.597 0.000 1.096 31 A CA -0.669 50.981 52.037 -0.645 0.000 0.684 31 A CB 2.269 20.990 19.000 -0.466 0.000 1.282 31 A HN 0.506 nan 8.150 nan 0.000 0.412 32 T N 1.373 115.767 114.554 -0.267 0.000 2.861 32 T HA 0.658 5.013 4.350 0.007 0.000 0.287 32 T C -0.206 174.698 174.700 0.339 0.000 1.003 32 T CA -0.146 61.995 62.100 0.069 0.000 0.977 32 T CB 0.960 69.901 68.868 0.122 0.000 0.996 32 T HN 0.943 nan 8.240 nan 0.000 0.448 33 I N 0.276 121.142 120.570 0.494 0.000 2.910 33 I HA 0.856 5.030 4.170 0.007 0.000 0.310 33 I C -0.844 175.488 176.117 0.359 0.000 1.043 33 I CA -1.017 60.578 61.300 0.490 0.000 1.053 33 I CB 2.205 40.491 38.000 0.477 0.000 1.242 33 I HN 0.398 nan 8.210 nan 0.000 0.452 34 N N 3.638 122.483 118.700 0.241 0.000 2.500 34 N HA 0.495 5.239 4.740 0.007 0.000 0.291 34 N C -1.730 173.811 175.510 0.052 0.000 1.092 34 N CA -0.436 52.660 53.050 0.077 0.000 0.890 34 N CB 1.640 40.046 38.487 -0.135 0.000 1.466 34 N HN 0.727 nan 8.380 nan 0.000 0.507 35 I N 2.038 122.644 120.570 0.060 0.000 2.336 35 I HA 0.342 4.516 4.170 0.007 0.000 0.292 35 I C 0.384 176.490 176.117 -0.018 0.000 0.991 35 I CA -0.651 60.659 61.300 0.016 0.000 1.227 35 I CB 1.394 39.422 38.000 0.046 0.000 1.366 35 I HN 0.282 nan 8.210 nan 0.000 0.466 36 K N 5.028 125.404 120.400 -0.041 0.000 2.270 36 K HA 0.318 4.643 4.320 0.007 0.000 0.255 36 K C -0.608 175.975 176.600 -0.029 0.000 0.936 36 K CA -0.770 55.496 56.287 -0.035 0.000 0.809 36 K CB 1.343 33.823 32.500 -0.034 0.000 1.131 36 K HN 0.460 nan 8.250 nan 0.000 0.427 37 N N 2.357 121.042 118.700 -0.025 0.000 2.415 37 N HA 0.016 4.760 4.740 0.007 0.000 0.246 37 N C 0.082 175.587 175.510 -0.008 0.000 1.078 37 N CA -0.071 52.968 53.050 -0.018 0.000 0.942 37 N CB 1.097 39.569 38.487 -0.025 0.000 1.140 37 N HN 0.683 nan 8.380 nan 0.000 0.501 38 T N -0.301 114.254 114.554 0.003 0.000 3.086 38 T HA 0.292 4.647 4.350 0.007 0.000 0.250 38 T C 0.955 175.662 174.700 0.011 0.000 1.074 38 T CA -0.245 61.861 62.100 0.011 0.000 0.988 38 T CB 0.031 68.914 68.868 0.024 0.000 0.988 38 T HN 0.303 nan 8.240 nan 0.000 0.530 39 G N 1.153 109.957 108.800 0.007 0.000 2.583 39 G HA2 0.449 4.414 3.960 0.007 0.000 0.280 39 G HA3 0.449 4.414 3.960 0.007 0.000 0.280 39 G C 0.717 175.618 174.900 0.002 0.000 1.376 39 G CA 0.027 45.131 45.100 0.007 0.000 1.043 39 G HN 0.308 nan 8.290 nan 0.000 0.538 40 T N -3.112 111.443 114.554 0.002 0.000 3.044 40 T HA 0.306 4.661 4.350 0.007 0.000 0.260 40 T C 0.666 175.365 174.700 -0.003 0.000 1.019 40 T CA 0.615 62.715 62.100 -0.000 0.000 0.921 40 T CB -0.203 68.666 68.868 0.001 0.000 1.053 40 T HN 0.772 nan 8.240 nan 0.000 0.533 41 T N -0.009 114.543 114.554 -0.004 0.000 2.907 41 T HA 0.698 5.053 4.350 0.007 0.000 0.292 41 T C -3.327 171.366 174.700 -0.011 0.000 1.043 41 T CA -2.327 59.769 62.100 -0.006 0.000 1.003 41 T CB 1.952 70.817 68.868 -0.004 0.000 1.084 41 T HN -0.182 nan 8.240 nan 0.000 0.483 42 P HA 0.363 nan 4.420 nan 0.000 0.271 42 P C -0.881 176.403 177.300 -0.026 0.000 1.233 42 P CA -0.522 62.563 63.100 -0.024 0.000 0.789 42 P CB 0.556 32.239 31.700 -0.027 0.000 0.951 43 V N 1.625 121.515 119.914 -0.039 0.000 2.623 43 V HA 0.308 4.433 4.120 0.007 0.000 0.304 43 V C -0.455 175.596 176.094 -0.071 0.000 1.054 43 V CA -0.908 61.367 62.300 -0.042 0.000 0.882 43 V CB 1.283 33.087 31.823 -0.032 0.000 1.002 43 V HN 0.517 nan 8.190 nan 0.000 0.424 44 N N 4.432 123.094 118.700 -0.063 0.000 2.497 44 N HA 0.234 4.978 4.740 0.007 0.000 0.268 44 N C 1.135 176.575 175.510 -0.117 0.000 1.171 44 N CA -0.342 52.655 53.050 -0.088 0.000 0.948 44 N CB 1.013 39.468 38.487 -0.053 0.000 1.069 44 N HN 0.763 nan 8.380 nan 0.000 0.460 45 L N 2.316 123.408 121.223 -0.219 0.000 2.127 45 L HA -0.216 4.129 4.340 0.007 0.000 0.211 45 L C 2.499 179.325 176.870 -0.072 0.000 1.089 45 L CA 1.013 55.648 54.840 -0.342 0.000 0.757 45 L CB -0.463 41.164 42.059 -0.720 0.000 0.899 45 L HN 0.699 nan 8.230 nan 0.000 0.434 46 S N -1.426 114.260 115.700 -0.023 0.000 2.440 46 S HA -0.189 4.285 4.470 0.007 0.000 0.238 46 S C 1.375 176.015 174.600 0.067 0.000 1.010 46 S CA 1.303 59.537 58.200 0.057 0.000 0.972 46 S CB -0.315 62.896 63.200 0.019 0.000 0.774 46 S HN 0.410 nan 8.310 nan 0.000 0.501 47 D N 0.915 121.340 120.400 0.043 0.000 2.340 47 D HA 0.312 4.956 4.640 0.007 0.000 0.220 47 D C 0.235 176.593 176.300 0.096 0.000 1.039 47 D CA 0.174 54.206 54.000 0.054 0.000 0.866 47 D CB 0.105 40.923 40.800 0.030 0.000 0.913 47 D HN 0.486 nan 8.370 nan 0.000 0.523 48 I N 0.993 121.648 120.570 0.143 0.000 2.385 48 I HA 0.215 4.390 4.170 0.007 0.000 0.294 48 I C 0.316 176.597 176.117 0.274 0.000 0.988 48 I CA -0.391 61.032 61.300 0.204 0.000 1.265 48 I CB 1.285 39.384 38.000 0.166 0.000 1.388 48 I HN -0.467 nan 8.210 nan 0.000 0.480 49 K N 4.633 125.183 120.400 0.250 0.000 2.385 49 K HA 0.769 5.094 4.320 0.007 0.000 0.248 49 K C -1.500 175.278 176.600 0.298 0.000 0.955 49 K CA -0.782 55.621 56.287 0.193 0.000 0.816 49 K CB 3.049 35.594 32.500 0.076 0.000 1.250 49 K HN 0.235 nan 8.250 nan 0.000 0.434 50 V N 2.178 122.201 119.914 0.182 0.000 2.588 50 V HA 0.480 4.604 4.120 0.007 0.000 0.304 50 V C -0.700 175.471 176.094 0.128 0.000 1.042 50 V CA -0.927 61.497 62.300 0.206 0.000 0.877 50 V CB 1.823 33.749 31.823 0.172 0.000 0.996 50 V HN 0.656 nan 8.190 nan 0.000 0.425 51 R N 2.676 123.292 120.500 0.194 0.000 2.494 51 R HA 0.513 4.857 4.340 0.007 0.000 0.305 51 R C -1.707 174.617 176.300 0.041 0.000 0.959 51 R CA -0.725 55.351 56.100 -0.041 0.000 0.864 51 R CB 2.415 32.474 30.300 -0.402 0.000 1.159 51 R HN 0.749 nan 8.270 nan 0.000 0.446 52 Y N 2.606 122.873 120.300 -0.056 0.000 2.334 52 Y HA 0.302 4.857 4.550 0.008 0.000 0.336 52 Y C -1.281 174.765 175.900 0.244 0.000 0.960 52 Y CA -0.786 57.428 58.100 0.189 0.000 1.164 52 Y CB 0.857 39.475 38.460 0.264 0.000 1.155 52 Y HN 0.545 nan 8.280 nan 0.000 0.478 53 W N 8.605 129.973 121.300 0.113 0.000 2.433 53 W HA 0.552 5.217 4.660 0.009 0.000 0.315 53 W C -1.083 175.605 176.519 0.282 0.000 1.087 53 W CA -0.711 56.773 57.345 0.233 0.000 1.205 53 W CB 0.876 30.413 29.460 0.127 0.000 1.288 53 W HN 0.472 nan 8.180 nan 0.000 0.504 54 F N -0.412 119.715 119.950 0.295 0.000 2.741 54 F HA 0.758 5.290 4.527 0.007 0.000 0.313 54 F C -0.501 175.409 175.800 0.183 0.000 1.153 54 F CA -1.529 56.601 58.000 0.216 0.000 0.931 54 F CB 1.092 40.235 39.000 0.237 0.000 1.335 54 F HN 0.129 nan 8.300 nan 0.000 0.460 55 T N -1.187 113.499 114.554 0.220 0.000 2.767 55 T HA 0.374 4.729 4.350 0.007 0.000 0.284 55 T C 0.546 175.386 174.700 0.233 0.000 0.973 55 T CA 0.003 62.160 62.100 0.095 0.000 0.996 55 T CB 1.244 70.185 68.868 0.122 0.000 0.927 55 T HN 0.983 nan 8.240 nan 0.000 0.456 56 S N 1.360 117.130 115.700 0.116 0.000 2.562 56 S HA 0.044 4.518 4.470 0.007 0.000 0.221 56 S C 0.388 175.199 174.600 0.352 0.000 0.975 56 S CA -0.034 58.395 58.200 0.382 0.000 0.918 56 S CB -0.637 62.693 63.200 0.216 0.000 0.772 56 S HN 0.811 nan 8.310 nan 0.000 0.531 57 D N 0.978 121.506 120.400 0.213 0.000 2.772 57 D HA -0.156 4.489 4.640 0.007 0.000 0.233 57 D C 1.006 177.357 176.300 0.085 0.000 1.143 57 D CA 1.248 55.336 54.000 0.148 0.000 0.700 57 D CB -1.832 39.081 40.800 0.188 0.000 1.076 57 D HN 0.905 nan 8.370 nan 0.000 0.430 58 G N -0.738 108.104 108.800 0.071 0.000 2.217 58 G HA2 -0.324 3.641 3.960 0.007 0.000 0.246 58 G HA3 -0.324 3.641 3.960 0.007 0.000 0.246 58 G C 0.183 175.103 174.900 0.033 0.000 0.990 58 G CA 0.054 45.178 45.100 0.039 0.000 0.627 58 G HN 0.408 nan 8.290 nan 0.000 0.522 59 N N 1.407 120.139 118.700 0.054 0.000 2.438 59 N HA 0.202 4.947 4.740 0.007 0.000 0.267 59 N C 1.124 176.675 175.510 0.068 0.000 1.222 59 N CA 0.089 53.165 53.050 0.044 0.000 0.930 59 N CB 1.006 39.525 38.487 0.053 0.000 1.083 59 N HN 0.315 nan 8.380 nan 0.000 0.476 60 E N 1.047 121.270 120.200 0.038 0.000 2.158 60 E HA -0.102 4.252 4.350 0.007 0.000 0.191 60 E C 0.246 176.874 176.600 0.045 0.000 0.982 60 E CA 0.883 57.302 56.400 0.032 0.000 0.823 60 E CB 0.307 30.016 29.700 0.015 0.000 0.766 60 E HN 0.537 nan 8.360 nan 0.000 0.468 61 Q N 1.345 121.177 119.800 0.053 0.000 2.307 61 Q HA 0.232 4.577 4.340 0.007 0.000 0.262 61 Q C -1.238 174.836 176.000 0.123 0.000 0.961 61 Q CA -0.246 55.597 55.803 0.067 0.000 0.882 61 Q CB 0.823 29.587 28.738 0.043 0.000 1.264 61 Q HN -0.108 nan 8.270 nan 0.000 0.446 62 N N 4.267 123.065 118.700 0.164 0.000 2.519 62 N HA 0.335 5.079 4.740 0.007 0.000 0.286 62 N C -1.477 174.154 175.510 0.203 0.000 1.079 62 N CA -0.631 52.576 53.050 0.262 0.000 0.878 62 N CB 1.367 40.096 38.487 0.405 0.000 1.375 62 N HN 0.519 nan 8.380 nan 0.000 0.514 63 N N 1.571 120.379 118.700 0.180 0.000 2.408 63 N HA 0.292 5.037 4.740 0.007 0.000 0.280 63 N C -0.886 174.729 175.510 0.176 0.000 1.002 63 N CA -0.323 52.816 53.050 0.149 0.000 0.907 63 N CB 1.635 40.179 38.487 0.094 0.000 1.161 63 N HN 0.453 nan 8.380 nan 0.000 0.488 64 F N 3.021 122.995 119.950 0.040 0.000 2.396 64 F HA 0.486 5.017 4.527 0.005 0.000 0.343 64 F C -0.088 175.732 175.800 0.033 0.000 1.104 64 F CA -0.520 57.498 58.000 0.031 0.000 1.161 64 F CB 0.683 39.671 39.000 -0.020 0.000 1.146 64 F HN 0.226 nan 8.300 nan 0.000 0.522 65 V N 3.618 123.065 119.914 -0.778 0.000 2.851 65 V HA 0.384 4.508 4.120 0.007 0.000 0.307 65 V C -1.064 174.520 176.094 -0.850 0.000 1.129 65 V CA -1.353 60.561 62.300 -0.643 0.000 0.932 65 V CB 0.573 32.254 31.823 -0.237 0.000 1.024 65 V HN 1.062 nan 8.190 nan 0.000 0.426 66 C N 3.488 122.445 119.300 -0.570 0.000 2.347 66 C HA 0.571 5.035 4.460 0.007 0.000 0.353 66 C C 1.101 176.047 174.990 -0.073 0.000 1.273 66 C CA 0.128 59.017 59.018 -0.214 0.000 1.861 66 C CB -0.034 27.722 27.740 0.027 0.000 2.420 66 C HN 1.001 nan 8.230 nan 0.000 0.542 67 D N 1.934 122.327 120.400 -0.012 0.000 2.366 67 D HA 0.138 4.782 4.640 0.007 0.000 0.205 67 D C -0.544 175.821 176.300 0.108 0.000 1.022 67 D CA 1.000 55.014 54.000 0.023 0.000 0.868 67 D CB 0.322 41.127 40.800 0.009 0.000 0.953 67 D HN 0.742 nan 8.370 nan 0.000 0.514 68 Y N -0.029 120.258 120.300 -0.021 0.000 2.521 68 Y HA 0.480 5.037 4.550 0.012 0.000 0.328 68 Y C -2.009 173.849 175.900 -0.070 0.000 1.151 68 Y CA -0.981 57.094 58.100 -0.042 0.000 1.054 68 Y CB 1.309 39.744 38.460 -0.041 0.000 1.338 68 Y HN -0.133 nan 8.280 nan 0.000 0.453 69 A N 2.785 124.958 122.820 -1.079 0.000 2.566 69 A HA 0.698 5.022 4.320 0.007 0.000 0.297 69 A C -0.049 176.743 177.584 -1.320 0.000 1.059 69 A CA -0.267 51.131 52.037 -1.066 0.000 0.691 69 A CB 0.908 19.406 19.000 -0.836 0.000 1.282 69 A HN 1.545 nan 8.150 nan 0.000 0.401 70 A N 0.837 123.047 122.820 -1.016 0.000 1.940 70 A HA 0.065 4.389 4.320 0.007 0.000 0.219 70 A C 1.293 178.654 177.584 -0.372 0.000 1.176 70 A CA 2.256 53.981 52.037 -0.520 0.000 0.631 70 A CB -0.900 17.991 19.000 -0.181 0.000 0.814 70 A HN 1.623 nan 8.150 nan 0.000 0.446 71 F N -1.850 118.029 119.950 -0.118 0.000 2.765 71 F HA 0.514 5.042 4.527 0.002 0.000 0.302 71 F C 0.884 176.647 175.800 -0.061 0.000 1.111 71 F CA -0.551 57.408 58.000 -0.067 0.000 1.359 71 F CB -0.854 38.119 39.000 -0.044 0.000 1.097 71 F HN 0.429 nan 8.300 nan 0.000 0.577 72 G N 0.629 109.341 108.800 -0.148 0.000 3.069 72 G HA2 -0.037 3.928 3.960 0.007 0.000 0.686 72 G HA3 -0.037 3.928 3.960 0.007 0.000 0.686 72 G C 0.391 175.271 174.900 -0.034 0.000 1.161 72 G CA -0.384 44.673 45.100 -0.072 0.000 0.804 72 G HN 0.512 nan 8.290 nan 0.000 0.608 73 T N -1.185 113.327 114.554 -0.069 0.000 2.849 73 T HA -0.158 4.197 4.350 0.007 0.000 0.270 73 T C 1.827 176.572 174.700 0.074 0.000 1.066 73 T CA 2.330 64.428 62.100 -0.002 0.000 1.130 73 T CB -0.277 68.582 68.868 -0.015 0.000 0.864 73 T HN 1.031 nan 8.240 nan 0.000 0.481 74 D N 1.062 121.504 120.400 0.070 0.000 2.378 74 D HA -0.068 4.576 4.640 0.007 0.000 0.222 74 D C 1.673 178.043 176.300 0.118 0.000 0.980 74 D CA 0.471 54.520 54.000 0.082 0.000 0.907 74 D CB -0.217 40.618 40.800 0.058 0.000 0.899 74 D HN 0.282 nan 8.370 nan 0.000 0.527 75 K N 0.107 120.623 120.400 0.192 0.000 2.400 75 K HA 0.158 4.482 4.320 0.007 0.000 0.194 75 K C 0.226 176.989 176.600 0.272 0.000 1.033 75 K CA 0.008 56.447 56.287 0.253 0.000 1.021 75 K CB 0.828 33.558 32.500 0.384 0.000 0.808 75 K HN 0.155 nan 8.250 nan 0.000 0.505 76 V N 2.222 122.267 119.914 0.219 0.000 2.435 76 V HA 0.278 4.402 4.120 0.007 0.000 0.290 76 V C -0.103 176.014 176.094 0.038 0.000 1.030 76 V CA -0.816 61.535 62.300 0.086 0.000 0.881 76 V CB 1.573 33.517 31.823 0.203 0.000 0.983 76 V HN 0.026 nan 8.190 nan 0.000 0.445 77 K N 2.386 122.699 120.400 -0.145 0.000 2.328 77 K HA 0.846 5.171 4.320 0.007 0.000 0.246 77 K C -0.158 176.183 176.600 -0.431 0.000 0.955 77 K CA -0.631 55.570 56.287 -0.144 0.000 0.817 77 K CB 2.505 34.914 32.500 -0.153 0.000 1.208 77 K HN 0.907 nan 8.250 nan 0.000 0.432 78 G N 1.294 109.812 108.800 -0.469 0.000 2.719 78 G HA2 0.653 4.617 3.960 0.007 0.000 0.298 78 G HA3 0.653 4.617 3.960 0.007 0.000 0.298 78 G C -1.795 172.886 174.900 -0.365 0.000 1.411 78 G CA -0.482 44.068 45.100 -0.916 0.000 0.991 78 G HN 0.547 nan 8.290 nan 0.000 0.509 79 I N 1.356 121.737 120.570 -0.314 0.000 2.647 79 I HA 0.675 4.850 4.170 0.007 0.000 0.295 79 I C -0.987 175.031 176.117 -0.166 0.000 1.078 79 I CA -1.041 60.159 61.300 -0.167 0.000 1.048 79 I CB 2.431 40.344 38.000 -0.143 0.000 1.239 79 I HN 0.289 nan 8.210 nan 0.000 0.421 80 V N 6.896 126.742 119.914 -0.112 0.000 2.448 80 V HA 0.534 4.659 4.120 0.007 0.000 0.295 80 V C -0.454 175.499 176.094 -0.236 0.000 1.025 80 V CA -0.661 61.571 62.300 -0.114 0.000 0.859 80 V CB 1.591 33.459 31.823 0.075 0.000 0.988 80 V HN 0.615 nan 8.190 nan 0.000 0.431 81 K N 3.351 123.458 120.400 -0.488 0.000 2.426 81 K HA 0.559 4.883 4.320 0.007 0.000 0.251 81 K C -0.912 175.398 176.600 -0.484 0.000 0.941 81 K CA -1.010 54.972 56.287 -0.509 0.000 0.808 81 K CB 3.033 35.089 32.500 -0.740 0.000 1.265 81 K HN 0.511 nan 8.250 nan 0.000 0.432 82 K N 1.925 122.169 120.400 -0.260 0.000 2.270 82 K HA 0.289 4.614 4.320 0.007 0.000 0.276 82 K C -0.130 176.417 176.600 -0.088 0.000 1.023 82 K CA -0.106 56.084 56.287 -0.161 0.000 0.955 82 K CB 0.581 33.026 32.500 -0.092 0.000 0.975 82 K HN 0.394 nan 8.250 nan 0.000 0.471 83 I N 3.583 124.141 120.570 -0.019 0.000 2.312 83 I HA 0.022 4.197 4.170 0.007 0.000 0.290 83 I C 1.245 177.382 176.117 0.034 0.000 1.008 83 I CA -0.307 61.037 61.300 0.073 0.000 1.226 83 I CB 1.296 39.383 38.000 0.146 0.000 1.371 83 I HN 0.616 nan 8.210 nan 0.000 0.468 84 E N 3.672 123.891 120.200 0.031 0.000 2.107 84 E HA -0.041 4.313 4.350 0.007 0.000 0.191 84 E C 0.045 176.655 176.600 0.015 0.000 0.982 84 E CA 1.024 57.433 56.400 0.015 0.000 0.809 84 E CB 0.007 29.713 29.700 0.010 0.000 0.756 84 E HN 0.520 nan 8.360 nan 0.000 0.459 85 N N 1.488 120.201 118.700 0.022 0.000 2.678 85 N HA 0.076 4.821 4.740 0.007 0.000 0.231 85 N C -0.725 174.792 175.510 0.013 0.000 1.038 85 N CA 0.023 53.081 53.050 0.012 0.000 0.932 85 N CB 1.233 39.725 38.487 0.007 0.000 1.176 85 N HN -0.130 nan 8.380 nan 0.000 0.511 86 S N 0.828 116.534 115.700 0.009 0.000 2.572 86 S HA 0.365 4.840 4.470 0.007 0.000 0.279 86 S C 0.428 175.020 174.600 -0.013 0.000 1.341 86 S CA -0.505 57.699 58.200 0.007 0.000 1.043 86 S CB 0.387 63.591 63.200 0.007 0.000 0.887 86 S HN 0.325 nan 8.310 nan 0.000 0.516 87 V N 1.819 121.717 119.914 -0.026 0.000 3.155 87 V HA 0.743 4.867 4.120 0.007 0.000 0.313 87 V C -2.953 173.112 176.094 -0.048 0.000 1.162 87 V CA -2.909 59.353 62.300 -0.064 0.000 1.048 87 V CB 0.828 32.566 31.823 -0.142 0.000 1.092 87 V HN 0.604 nan 8.190 nan 0.000 0.447 88 P HA 0.311 nan 4.420 nan 0.000 0.263 88 P C 0.868 178.195 177.300 0.045 0.000 1.195 88 P CA 2.001 65.106 63.100 0.009 0.000 0.762 88 P CB 0.527 32.238 31.700 0.018 0.000 0.799 89 G N 2.383 111.240 108.800 0.094 0.000 2.162 89 G HA2 -0.068 3.896 3.960 0.007 0.000 0.260 89 G HA3 -0.068 3.896 3.960 0.007 0.000 0.260 89 G C 0.171 175.172 174.900 0.168 0.000 0.976 89 G CA 0.015 45.217 45.100 0.169 0.000 0.655 89 G HN 0.907 nan 8.290 nan 0.000 0.533 90 A N 0.019 122.891 122.820 0.088 0.000 2.485 90 A HA 0.649 4.974 4.320 0.007 0.000 0.285 90 A C -0.006 177.609 177.584 0.053 0.000 1.045 90 A CA 0.562 52.664 52.037 0.109 0.000 0.792 90 A CB 0.988 20.109 19.000 0.201 0.000 1.307 90 A HN 0.693 nan 8.150 nan 0.000 0.406 91 D N 0.664 121.059 120.400 -0.009 0.000 2.469 91 D HA 0.281 4.926 4.640 0.007 0.000 0.215 91 D C 0.121 176.353 176.300 -0.114 0.000 1.154 91 D CA 0.390 54.369 54.000 -0.035 0.000 0.832 91 D CB 0.545 41.325 40.800 -0.033 0.000 1.008 91 D HN 0.284 nan 8.370 nan 0.000 0.506 92 T N -0.306 114.122 114.554 -0.210 0.000 2.885 92 T HA 0.500 4.855 4.350 0.007 0.000 0.322 92 T C -1.500 173.035 174.700 -0.276 0.000 1.387 92 T CA -0.931 60.921 62.100 -0.414 0.000 1.041 92 T CB 1.615 69.942 68.868 -0.902 0.000 1.287 92 T HN 0.194 nan 8.240 nan 0.000 0.491 93 Y N -1.543 118.610 120.300 -0.245 0.000 2.553 93 Y HA 0.796 5.351 4.550 0.007 0.000 0.347 93 Y C -0.683 175.215 175.900 -0.002 0.000 1.019 93 Y CA -1.552 56.432 58.100 -0.194 0.000 1.032 93 Y CB 0.863 38.876 38.460 -0.745 0.000 1.284 93 Y HN 0.866 nan 8.280 nan 0.000 0.466 94 C N 3.198 122.670 119.300 0.286 0.000 2.281 94 C HA 0.521 4.986 4.460 0.007 0.000 0.325 94 C C -0.330 174.661 174.990 0.001 0.000 1.282 94 C CA -0.153 58.930 59.018 0.109 0.000 1.640 94 C CB -0.389 27.448 27.740 0.162 0.000 2.288 94 C HN 0.975 nan 8.230 nan 0.000 0.507 95 E N 5.692 125.839 120.200 -0.088 0.000 2.081 95 E HA 0.500 4.854 4.350 0.007 0.000 0.276 95 E C -0.841 175.547 176.600 -0.353 0.000 0.950 95 E CA -0.348 55.974 56.400 -0.131 0.000 0.776 95 E CB 0.695 30.381 29.700 -0.023 0.000 1.094 95 E HN 0.755 nan 8.360 nan 0.000 0.402 96 I N 3.761 124.094 120.570 -0.395 0.000 2.385 96 I HA 0.263 4.437 4.170 0.007 0.000 0.294 96 I C 0.268 176.112 176.117 -0.455 0.000 0.988 96 I CA -0.227 60.725 61.300 -0.581 0.000 1.265 96 I CB 1.468 39.137 38.000 -0.552 0.000 1.388 96 I HN 0.519 nan 8.210 nan 0.000 0.480 97 S N 4.909 120.253 115.700 -0.593 0.000 2.720 97 S HA 0.751 5.226 4.470 0.007 0.000 0.287 97 S C -1.059 173.047 174.600 -0.823 0.000 1.168 97 S CA -0.798 57.100 58.200 -0.503 0.000 0.832 97 S CB 1.849 64.919 63.200 -0.216 0.000 1.166 97 S HN 0.319 nan 8.310 nan 0.000 0.493 98 F N 0.786 120.719 119.950 -0.029 0.000 2.576 98 F HA 0.598 5.128 4.527 0.004 0.000 0.313 98 F C 0.869 176.649 175.800 -0.034 0.000 1.078 98 F CA -0.548 57.437 58.000 -0.025 0.000 0.921 98 F CB 2.252 41.209 39.000 -0.072 0.000 1.232 98 F HN 0.875 nan 8.300 nan 0.000 0.459 99 T N -2.009 112.632 114.554 0.144 0.000 2.766 99 T HA 0.120 4.474 4.350 0.007 0.000 0.295 99 T C 0.949 175.680 174.700 0.051 0.000 1.024 99 T CA -0.608 61.535 62.100 0.072 0.000 1.018 99 T CB 0.840 69.746 68.868 0.063 0.000 1.002 99 T HN 0.575 nan 8.240 nan 0.000 0.532 100 E N 1.092 121.307 120.200 0.025 0.000 2.153 100 E HA -0.126 4.229 4.350 0.007 0.000 0.194 100 E C 1.434 178.031 176.600 -0.006 0.000 0.988 100 E CA 1.369 57.774 56.400 0.008 0.000 0.811 100 E CB -0.238 29.465 29.700 0.005 0.000 0.746 100 E HN 0.892 nan 8.360 nan 0.000 0.466 101 D N -0.561 119.838 120.400 -0.001 0.000 2.336 101 D HA 0.122 4.766 4.640 0.007 0.000 0.228 101 D C 1.275 177.555 176.300 -0.032 0.000 1.120 101 D CA 0.351 54.345 54.000 -0.011 0.000 0.839 101 D CB 0.098 40.902 40.800 0.006 0.000 0.932 101 D HN -0.007 nan 8.370 nan 0.000 0.509 102 A N 0.350 123.131 122.820 -0.065 0.000 2.014 102 A HA 0.463 4.787 4.320 0.007 0.000 0.218 102 A C 1.455 178.843 177.584 -0.327 0.000 1.163 102 A CA 1.016 52.945 52.037 -0.180 0.000 0.652 102 A CB -0.557 18.314 19.000 -0.214 0.000 0.808 102 A HN 0.719 nan 8.150 nan 0.000 0.449 103 G N -1.969 106.689 108.800 -0.235 0.000 2.434 103 G HA2 0.122 4.086 3.960 0.007 0.000 0.671 103 G HA3 0.122 4.086 3.960 0.007 0.000 0.671 103 G C -0.715 174.044 174.900 -0.236 0.000 1.280 103 G CA -0.493 44.478 45.100 -0.215 0.000 0.975 103 G HN 0.573 nan 8.290 nan 0.000 0.510 104 R N -1.274 119.121 120.500 -0.174 0.000 2.832 104 R HA 0.777 5.121 4.340 0.007 0.000 0.271 104 R C -0.304 175.913 176.300 -0.138 0.000 0.996 104 R CA -0.835 55.180 56.100 -0.142 0.000 0.977 104 R CB 1.557 31.806 30.300 -0.086 0.000 1.168 104 R HN 0.427 nan 8.270 nan 0.000 0.482 105 L N 1.941 123.093 121.223 -0.118 0.000 2.287 105 L HA 0.528 4.872 4.340 0.007 0.000 0.287 105 L C 0.191 177.028 176.870 -0.054 0.000 1.022 105 L CA -0.879 53.911 54.840 -0.084 0.000 0.814 105 L CB 1.756 43.763 42.059 -0.087 0.000 1.217 105 L HN 0.727 nan 8.230 nan 0.000 0.420 106 A N 5.374 128.171 122.820 -0.038 0.000 2.406 106 A HA 0.449 4.773 4.320 0.007 0.000 0.243 106 A C -2.295 175.276 177.584 -0.022 0.000 1.082 106 A CA -1.049 50.972 52.037 -0.026 0.000 0.786 106 A CB -0.455 18.534 19.000 -0.019 0.000 1.029 106 A HN 0.465 nan 8.150 nan 0.000 0.495 107 P HA 0.167 nan 4.420 nan 0.000 0.261 107 P C 0.975 178.269 177.300 -0.010 0.000 1.173 107 P CA 2.076 65.170 63.100 -0.011 0.000 0.760 107 P CB 0.343 32.038 31.700 -0.008 0.000 0.783 108 G N 2.070 110.865 108.800 -0.009 0.000 2.184 108 G HA2 -0.182 3.782 3.960 0.007 0.000 0.264 108 G HA3 -0.182 3.782 3.960 0.007 0.000 0.264 108 G C 0.561 175.453 174.900 -0.012 0.000 0.975 108 G CA -0.118 44.977 45.100 -0.009 0.000 0.642 108 G HN 0.898 nan 8.290 nan 0.000 0.536 109 G N -0.184 108.607 108.800 -0.015 0.000 2.338 109 G HA2 0.579 4.544 3.960 0.007 0.000 0.298 109 G HA3 0.579 4.544 3.960 0.007 0.000 0.298 109 G C -0.126 174.763 174.900 -0.019 0.000 1.140 109 G CA 0.597 45.688 45.100 -0.016 0.000 0.860 109 G HN 0.661 nan 8.290 nan 0.000 0.470 110 S N 0.541 116.232 115.700 -0.014 0.000 2.475 110 S HA 0.337 4.811 4.470 0.007 0.000 0.298 110 S C 1.726 176.335 174.600 0.015 0.000 1.119 110 S CA -0.141 58.051 58.200 -0.015 0.000 1.085 110 S CB 1.704 64.882 63.200 -0.036 0.000 1.028 110 S HN 0.880 nan 8.310 nan 0.000 0.489 111 T N 0.990 115.574 114.554 0.049 0.000 2.822 111 T HA 0.115 4.469 4.350 0.007 0.000 0.270 111 T C 1.194 175.938 174.700 0.073 0.000 1.064 111 T CA 0.854 63.034 62.100 0.134 0.000 1.131 111 T CB -1.046 67.949 68.868 0.212 0.000 0.858 111 T HN 1.400 nan 8.240 nan 0.000 0.483 112 G N 1.289 110.096 108.800 0.012 0.000 2.698 112 G HA2 -0.144 3.820 3.960 0.007 0.000 0.233 112 G HA3 -0.144 3.820 3.960 0.007 0.000 0.233 112 G C -0.007 174.896 174.900 0.005 0.000 1.352 112 G CA 0.018 45.098 45.100 -0.033 0.000 0.879 112 G HN 1.381 nan 8.290 nan 0.000 0.567 113 T N -1.345 113.212 114.554 0.005 0.000 2.908 113 T HA 0.459 4.814 4.350 0.007 0.000 0.301 113 T C 0.586 175.422 174.700 0.225 0.000 1.019 113 T CA 0.496 62.657 62.100 0.101 0.000 1.152 113 T CB 0.405 69.329 68.868 0.092 0.000 0.966 113 T HN 1.025 nan 8.240 nan 0.000 0.540 114 I N 5.704 126.431 120.570 0.263 0.000 2.595 114 I HA 0.298 4.472 4.170 0.007 0.000 0.275 114 I C -2.335 173.990 176.117 0.347 0.000 1.092 114 I CA -2.543 58.934 61.300 0.296 0.000 1.145 114 I CB 1.724 39.923 38.000 0.332 0.000 1.276 114 I HN 0.472 nan 8.210 nan 0.000 0.497 115 P HA 0.345 nan 4.420 nan 0.000 0.279 115 P C -1.028 176.375 177.300 0.172 0.000 1.239 115 P CA 0.039 63.219 63.100 0.133 0.000 0.789 115 P CB 0.959 32.689 31.700 0.050 0.000 0.933 116 F N -0.231 119.691 119.950 -0.046 0.000 2.685 116 F HA 0.742 5.273 4.527 0.007 0.000 0.315 116 F C -0.862 174.817 175.800 -0.202 0.000 1.126 116 F CA -1.440 56.447 58.000 -0.188 0.000 0.950 116 F CB 1.562 40.471 39.000 -0.152 0.000 1.360 116 F HN 0.089 nan 8.300 nan 0.000 0.469 117 R N 1.352 121.775 120.500 -0.129 0.000 2.750 117 R HA 0.756 5.101 4.340 0.007 0.000 0.281 117 R C -1.607 174.687 176.300 -0.011 0.000 0.972 117 R CA -0.974 55.044 56.100 -0.137 0.000 0.912 117 R CB 2.747 32.972 30.300 -0.125 0.000 1.187 117 R HN 0.709 nan 8.270 nan 0.000 0.464 118 I N 1.974 122.530 120.570 -0.023 0.000 2.389 118 I HA 0.269 4.443 4.170 0.007 0.000 0.288 118 I C -0.256 175.922 176.117 0.102 0.000 0.999 118 I CA -0.620 60.693 61.300 0.021 0.000 1.129 118 I CB 1.745 39.650 38.000 -0.159 0.000 1.288 118 I HN 0.288 nan 8.210 nan 0.000 0.444 119 E N 4.978 125.280 120.200 0.171 0.000 2.171 119 E HA 0.606 4.961 4.350 0.007 0.000 0.271 119 E C -0.250 176.477 176.600 0.213 0.000 0.916 119 E CA -0.422 56.088 56.400 0.182 0.000 0.774 119 E CB 2.591 32.337 29.700 0.077 0.000 1.128 119 E HN 0.796 nan 8.360 nan 0.000 0.403 120 G N 0.272 109.128 108.800 0.094 0.000 2.569 120 G HA2 0.499 4.463 3.960 0.007 0.000 0.300 120 G HA3 0.499 4.463 3.960 0.007 0.000 0.300 120 G C 0.381 175.192 174.900 -0.149 0.000 1.269 120 G CA -0.117 44.913 45.100 -0.117 0.000 0.959 120 G HN 0.436 nan 8.290 nan 0.000 0.478 121 A N -0.030 122.718 122.820 -0.120 0.000 1.898 121 A HA 0.590 4.915 4.320 0.007 0.000 0.214 121 A C 1.645 179.155 177.584 -0.125 0.000 1.183 121 A CA 1.885 53.869 52.037 -0.089 0.000 0.622 121 A CB -0.563 18.406 19.000 -0.052 0.000 0.824 121 A HN 1.530 nan 8.150 nan 0.000 0.444 122 A N -0.441 122.275 122.820 -0.174 0.000 2.269 122 A HA 0.539 4.864 4.320 0.007 0.000 0.327 122 A C 0.060 177.488 177.584 -0.260 0.000 1.112 122 A CA -0.415 51.526 52.037 -0.161 0.000 0.865 122 A CB 0.199 19.131 19.000 -0.113 0.000 1.227 122 A HN 0.439 nan 8.150 nan 0.000 0.498 123 E N -0.240 119.863 120.200 -0.162 0.000 2.452 123 E HA 0.125 4.479 4.350 0.007 0.000 0.261 123 E C -1.375 175.145 176.600 -0.134 0.000 0.987 123 E CA 0.486 56.813 56.400 -0.122 0.000 0.926 123 E CB 0.179 29.857 29.700 -0.038 0.000 0.934 123 E HN 0.495 nan 8.360 nan 0.000 0.452 124 Y N 2.541 122.854 120.300 0.022 0.000 2.323 124 Y HA 0.157 4.711 4.550 0.007 0.000 0.331 124 Y C 0.202 176.102 175.900 -0.001 0.000 1.092 124 Y CA -0.941 57.178 58.100 0.032 0.000 1.150 124 Y CB 1.269 39.746 38.460 0.028 0.000 1.200 124 Y HN 0.478 nan 8.280 nan 0.000 0.472 125 D N 2.979 123.484 120.400 0.176 0.000 2.359 125 D HA 0.118 4.763 4.640 0.007 0.000 0.230 125 D C 0.106 176.404 176.300 -0.002 0.000 1.118 125 D CA -0.082 53.953 54.000 0.059 0.000 0.844 125 D CB 1.226 42.057 40.800 0.053 0.000 1.059 125 D HN 0.663 nan 8.370 nan 0.000 0.493 126 Q N 1.291 120.978 119.800 -0.187 0.000 2.432 126 Q HA -0.039 4.305 4.340 0.007 0.000 0.205 126 Q C 1.703 177.382 176.000 -0.535 0.000 0.945 126 Q CA 0.758 56.285 55.803 -0.460 0.000 0.924 126 Q CB 0.291 28.505 28.738 -0.874 0.000 1.016 126 Q HN 0.612 nan 8.270 nan 0.000 0.503 127 T N -0.460 113.924 114.554 -0.283 0.000 2.962 127 T HA -0.127 4.228 4.350 0.007 0.000 0.270 127 T C 1.014 175.756 174.700 0.069 0.000 1.088 127 T CA 1.325 63.408 62.100 -0.029 0.000 1.127 127 T CB -0.197 68.699 68.868 0.046 0.000 0.883 127 T HN 0.275 nan 8.240 nan 0.000 0.493 128 D N 0.542 120.972 120.400 0.050 0.000 2.491 128 D HA 0.188 4.833 4.640 0.007 0.000 0.228 128 D C -0.823 175.560 176.300 0.138 0.000 1.183 128 D CA -0.659 53.398 54.000 0.095 0.000 0.827 128 D CB -0.288 40.562 40.800 0.082 0.000 0.989 128 D HN 0.216 nan 8.370 nan 0.000 0.494 129 D N 0.214 120.711 120.400 0.162 0.000 2.256 129 D HA 0.057 4.702 4.640 0.007 0.000 0.240 129 D C 0.622 177.068 176.300 0.243 0.000 1.062 129 D CA -0.746 53.399 54.000 0.242 0.000 0.832 129 D CB 1.220 42.186 40.800 0.277 0.000 1.135 129 D HN -0.060 nan 8.370 nan 0.000 0.484 130 Y N 2.177 122.541 120.300 0.105 0.000 2.114 130 Y HA -0.286 4.269 4.550 0.007 0.000 0.282 130 Y C 1.841 177.733 175.900 -0.014 0.000 1.165 130 Y CA 1.871 59.992 58.100 0.036 0.000 1.148 130 Y CB 0.161 38.627 38.460 0.010 0.000 0.972 130 Y HN 0.282 nan 8.280 nan 0.000 0.504 131 S N -1.118 114.579 115.700 -0.006 0.000 2.562 131 S HA -0.048 4.426 4.470 0.007 0.000 0.221 131 S C -0.220 174.247 174.600 -0.222 0.000 0.975 131 S CA -0.214 57.803 58.200 -0.304 0.000 0.918 131 S CB -0.575 62.193 63.200 -0.720 0.000 0.772 131 S HN 0.430 nan 8.310 nan 0.000 0.531 132 Y N 3.505 123.750 120.300 -0.092 0.000 2.402 132 Y HA 0.395 4.950 4.550 0.007 0.000 0.333 132 Y C -0.046 175.878 175.900 0.040 0.000 1.076 132 Y CA -0.512 57.652 58.100 0.106 0.000 1.299 132 Y CB 0.253 38.811 38.460 0.163 0.000 1.197 132 Y HN -0.051 nan 8.280 nan 0.000 0.517 133 N N 3.490 121.998 118.700 -0.319 0.000 2.607 133 N HA 0.054 4.798 4.740 0.007 0.000 0.271 133 N C 0.000 175.307 175.510 -0.338 0.000 1.142 133 N CA 0.217 53.094 53.050 -0.289 0.000 0.810 133 N CB 1.033 39.448 38.487 -0.121 0.000 1.306 133 N HN 0.701 nan 8.380 nan 0.000 0.536 134 S N 1.513 116.844 115.700 -0.615 0.000 2.474 134 S HA -0.052 4.422 4.470 0.007 0.000 0.235 134 S C 1.032 175.537 174.600 -0.159 0.000 0.997 134 S CA 0.617 58.589 58.200 -0.380 0.000 0.949 134 S CB 0.015 63.082 63.200 -0.221 0.000 0.766 134 S HN 0.473 nan 8.310 nan 0.000 0.517 135 E N 1.170 121.306 120.200 -0.107 0.000 2.338 135 E HA 0.046 4.401 4.350 0.007 0.000 0.197 135 E C 0.800 177.373 176.600 -0.046 0.000 1.007 135 E CA 0.710 57.077 56.400 -0.055 0.000 0.849 135 E CB -0.277 29.402 29.700 -0.034 0.000 0.774 135 E HN 0.692 nan 8.360 nan 0.000 0.506 136 M N 0.278 119.853 119.600 -0.041 0.000 2.989 136 M HA 0.142 4.627 4.480 0.007 0.000 0.307 136 M C 0.961 177.136 176.300 -0.209 0.000 1.224 136 M CA -0.119 55.148 55.300 -0.055 0.000 0.984 136 M CB 0.605 33.268 32.600 0.105 0.000 1.264 136 M HN -0.164 nan 8.290 nan 0.000 0.525 137 S N 0.089 115.681 115.700 -0.180 0.000 2.456 137 S HA -0.003 4.472 4.470 0.007 0.000 0.224 137 S C 1.132 175.617 174.600 -0.192 0.000 1.035 137 S CA 0.555 58.629 58.200 -0.212 0.000 0.940 137 S CB 0.234 63.349 63.200 -0.141 0.000 0.799 137 S HN 0.491 nan 8.310 nan 0.000 0.508 138 D N 1.213 121.532 120.400 -0.135 0.000 2.271 138 D HA 0.172 4.816 4.640 0.007 0.000 0.206 138 D C 0.077 176.320 176.300 -0.095 0.000 0.967 138 D CA 0.792 54.733 54.000 -0.099 0.000 0.867 138 D CB 0.205 40.971 40.800 -0.057 0.000 0.960 138 D HN 0.309 nan 8.370 nan 0.000 0.509 139 D N -0.823 119.510 120.400 -0.110 0.000 2.661 139 D HA 0.147 4.792 4.640 0.007 0.000 0.228 139 D C -0.597 175.636 176.300 -0.113 0.000 1.210 139 D CA -0.602 53.372 54.000 -0.043 0.000 0.826 139 D CB 1.722 42.538 40.800 0.027 0.000 1.542 139 D HN -0.195 nan 8.370 nan 0.000 0.447 140 F N 0.996 120.931 119.950 -0.025 0.000 2.572 140 F HA 0.382 4.914 4.527 0.008 0.000 0.370 140 F C 1.465 177.292 175.800 0.044 0.000 1.103 140 F CA 0.978 58.979 58.000 0.002 0.000 1.286 140 F CB 0.767 39.773 39.000 0.011 0.000 1.105 140 F HN 0.257 nan 8.300 nan 0.000 0.583 141 G N 1.404 110.333 108.800 0.215 0.000 2.798 141 G HA2 0.342 4.306 3.960 0.007 0.000 0.286 141 G HA3 0.342 4.306 3.960 0.007 0.000 0.286 141 G C -1.821 173.226 174.900 0.245 0.000 1.389 141 G CA -0.727 44.492 45.100 0.199 0.000 0.894 141 G HN 0.423 nan 8.290 nan 0.000 0.488 142 D N 0.174 120.690 120.400 0.193 0.000 2.522 142 D HA 0.110 4.755 4.640 0.007 0.000 0.218 142 D C -0.005 176.419 176.300 0.206 0.000 1.149 142 D CA -0.436 53.701 54.000 0.229 0.000 0.981 142 D CB 0.040 40.947 40.800 0.179 0.000 1.041 142 D HN 0.216 nan 8.370 nan 0.000 0.518 143 N N 1.787 120.625 118.700 0.230 0.000 2.555 143 N HA -0.017 4.727 4.740 0.007 0.000 0.244 143 N C 0.667 176.253 175.510 0.127 0.000 1.114 143 N CA -0.090 53.002 53.050 0.070 0.000 0.963 143 N CB 0.427 38.809 38.487 -0.175 0.000 1.276 143 N HN 0.245 nan 8.380 nan 0.000 0.510 144 T N -0.427 114.127 114.554 0.000 0.000 3.215 144 T HA 0.079 4.434 4.350 0.007 0.000 0.254 144 T C 0.880 175.490 174.700 -0.150 0.000 1.149 144 T CA 0.475 62.473 62.100 -0.171 0.000 1.042 144 T CB -0.038 68.676 68.868 -0.255 0.000 0.966 144 T HN 0.193 nan 8.240 nan 0.000 0.534 145 K N 0.710 121.013 120.400 -0.162 0.000 2.387 145 K HA 0.366 4.690 4.320 0.007 0.000 0.198 145 K C 0.273 176.923 176.600 0.085 0.000 1.022 145 K CA -0.059 56.080 56.287 -0.246 0.000 1.128 145 K CB 0.411 32.484 32.500 -0.711 0.000 0.853 145 K HN 0.505 nan 8.250 nan 0.000 0.523 146 I N 2.116 122.785 120.570 0.165 0.000 2.359 146 I HA 0.070 4.244 4.170 0.007 0.000 0.294 146 I C 0.481 176.846 176.117 0.413 0.000 0.987 146 I CA -0.534 60.974 61.300 0.348 0.000 1.225 146 I CB 1.688 39.882 38.000 0.325 0.000 1.366 146 I HN -0.042 nan 8.210 nan 0.000 0.466 147 T N 2.755 117.585 114.554 0.461 0.000 2.925 147 T HA 0.883 5.237 4.350 0.007 0.000 0.285 147 T C -0.461 174.347 174.700 0.180 0.000 1.021 147 T CA -0.778 61.488 62.100 0.276 0.000 1.042 147 T CB 2.160 71.194 68.868 0.276 0.000 1.037 147 T HN 0.698 nan 8.240 nan 0.000 0.481 148 A N 1.325 124.099 122.820 -0.075 0.000 2.515 148 A HA 0.812 5.136 4.320 0.007 0.000 0.296 148 A C -1.942 175.401 177.584 -0.402 0.000 1.094 148 A CA -1.042 50.967 52.037 -0.046 0.000 0.718 148 A CB 1.228 20.302 19.000 0.123 0.000 1.307 148 A HN 0.833 nan 8.150 nan 0.000 0.408 149 Y N -0.444 119.929 120.300 0.123 0.000 2.504 149 Y HA 0.640 5.194 4.550 0.007 0.000 0.344 149 Y C -0.387 175.558 175.900 0.074 0.000 1.023 149 Y CA -0.693 57.459 58.100 0.087 0.000 1.020 149 Y CB 1.985 40.483 38.460 0.062 0.000 1.282 149 Y HN 0.531 nan 8.280 nan 0.000 0.454 150 I N 2.860 123.544 120.570 0.189 0.000 2.389 150 I HA 0.314 4.488 4.170 0.007 0.000 0.288 150 I C -0.423 175.762 176.117 0.114 0.000 0.999 150 I CA -1.121 60.254 61.300 0.124 0.000 1.129 150 I CB 1.544 39.589 38.000 0.075 0.000 1.288 150 I HN 0.634 nan 8.210 nan 0.000 0.444 151 K N 4.832 125.286 120.400 0.090 0.000 3.071 151 K HA -0.232 4.092 4.320 0.007 0.000 0.262 151 K C -0.439 176.204 176.600 0.072 0.000 0.977 151 K CA 0.665 56.989 56.287 0.063 0.000 0.721 151 K CB -1.112 31.415 32.500 0.045 0.000 1.293 151 K HN 0.802 nan 8.250 nan 0.000 0.475 152 D N -1.788 118.668 120.400 0.094 0.000 3.046 152 D HA -0.152 4.492 4.640 0.007 0.000 0.210 152 D C -0.404 175.996 176.300 0.167 0.000 1.124 152 D CA 1.394 55.432 54.000 0.063 0.000 0.986 152 D CB -0.254 40.541 40.800 -0.010 0.000 1.118 152 D HN 0.294 nan 8.370 nan 0.000 0.416 153 K N 0.601 121.127 120.400 0.209 0.000 2.185 153 K HA 0.433 4.757 4.320 0.007 0.000 0.269 153 K C 0.200 176.935 176.600 0.225 0.000 0.987 153 K CA -1.082 55.323 56.287 0.196 0.000 0.865 153 K CB 1.646 34.210 32.500 0.106 0.000 1.090 153 K HN 0.048 nan 8.250 nan 0.000 0.450 154 L N 3.534 124.866 121.223 0.181 0.000 2.513 154 L HA -0.028 4.317 4.340 0.007 0.000 0.272 154 L C 0.761 177.590 176.870 -0.067 0.000 1.187 154 L CA 1.155 55.955 54.840 -0.067 0.000 0.895 154 L CB 0.326 42.355 42.059 -0.051 0.000 1.147 154 L HN 0.461 nan 8.230 nan 0.000 0.483 155 K N 4.689 125.021 120.400 -0.112 0.000 2.502 155 K HA 0.161 4.485 4.320 0.007 0.000 0.211 155 K C -1.002 175.629 176.600 0.052 0.000 1.259 155 K CA 0.128 56.411 56.287 -0.007 0.000 0.983 155 K CB 0.788 33.309 32.500 0.035 0.000 1.054 155 K HN 0.604 nan 8.250 nan 0.000 0.572 156 Y N 0.211 120.432 120.300 -0.131 0.000 2.482 156 Y HA 0.412 4.967 4.550 0.008 0.000 0.334 156 Y C -0.089 175.761 175.900 -0.084 0.000 1.091 156 Y CA 0.174 58.230 58.100 -0.074 0.000 1.027 156 Y CB 1.619 40.061 38.460 -0.030 0.000 1.306 156 Y HN 0.342 nan 8.280 nan 0.000 0.446 157 G N 1.721 110.005 108.800 -0.859 0.000 2.760 157 G HA2 0.008 3.972 3.960 0.007 0.000 0.246 157 G HA3 0.008 3.972 3.960 0.007 0.000 0.246 157 G C -2.166 172.580 174.900 -0.258 0.000 1.359 157 G CA -0.569 44.188 45.100 -0.571 0.000 0.861 157 G HN 1.138 nan 8.290 nan 0.000 0.541 158 V N 1.108 120.933 119.914 -0.147 0.000 2.444 158 V HA 0.436 4.560 4.120 0.007 0.000 0.294 158 V C 0.501 176.536 176.094 -0.099 0.000 1.022 158 V CA -0.668 61.575 62.300 -0.096 0.000 0.850 158 V CB 1.493 33.273 31.823 -0.072 0.000 0.992 158 V HN 0.784 nan 8.190 nan 0.000 0.426 159 E N 2.620 122.695 120.200 -0.209 0.000 2.398 159 E HA 0.439 4.793 4.350 0.007 0.000 0.263 159 E C 0.334 176.361 176.600 -0.954 0.000 1.046 159 E CA -0.205 55.854 56.400 -0.569 0.000 0.908 159 E CB 1.023 30.496 29.700 -0.378 0.000 0.963 159 E HN 0.842 nan 8.360 nan 0.000 0.431 160 A N 1.808 123.487 122.820 -1.901 0.000 2.511 160 A HA 0.460 4.784 4.320 0.007 0.000 0.242 160 A C -0.225 176.801 177.584 -0.930 0.000 1.069 160 A CA 0.398 51.368 52.037 -1.779 0.000 0.763 160 A CB 0.221 18.118 19.000 -1.838 0.000 1.001 160 A HN 0.592 nan 8.150 nan 0.000 0.498 161 A N 1.275 123.751 122.820 -0.574 0.000 2.577 161 A HA 0.730 5.054 4.320 0.007 0.000 0.297 161 A C 0.023 177.491 177.584 -0.194 0.000 1.060 161 A CA -0.047 51.802 52.037 -0.313 0.000 0.697 161 A CB 0.270 19.123 19.000 -0.245 0.000 1.281 161 A HN 2.405 nan 8.150 nan 0.000 0.402 162 A N 0.000 122.744 122.820 -0.127 0.000 2.254 162 A HA 0.000 4.324 4.320 0.007 0.000 0.244 162 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 162 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486