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 1usv_1_B DATA FIRST_RESID 11 DATA SEQUENCE WVDKNCIGWA KEYFKQKLVG VEAGSVKDKK YAKIKSVSSI EGDCEVNQRK DATA SEQUENCE GKVISLFDLK ITVLIEGHVD SKDGSALPFE GSINVPEVAF DSEASSYQFD DATA SEQUENCE ISIFKETSEL SEAKPLIRSE LLPKLRQIFQ QFGKDLLATH GND 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 11 W HA 0.000 nan 4.660 nan 0.000 0.303 11 W C 0.000 176.514 176.519 -0.008 0.000 1.175 11 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 11 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 12 V N -3.791 116.153 119.914 0.049 0.000 3.165 12 V HA 0.294 4.414 4.120 -0.000 0.000 0.231 12 V C 0.279 176.333 176.094 -0.067 0.000 1.365 12 V CA 0.716 62.948 62.300 -0.114 0.000 1.286 12 V CB -0.316 31.457 31.823 -0.083 0.000 1.081 12 V HN -0.132 nan 8.190 nan 0.000 0.477 13 D N 3.579 123.980 120.400 0.001 0.000 2.455 13 D HA 0.241 4.881 4.640 -0.000 0.000 0.265 13 D C -0.097 176.203 176.300 0.001 0.000 1.284 13 D CA 1.031 55.034 54.000 0.004 0.000 0.944 13 D CB 0.108 40.925 40.800 0.028 0.000 1.121 13 D HN 0.572 nan 8.370 nan 0.000 0.525 14 K N 2.434 122.818 120.400 -0.027 0.000 2.572 14 K HA 0.195 4.514 4.320 -0.000 0.000 0.244 14 K C -0.172 176.399 176.600 -0.049 0.000 0.965 14 K CA -0.642 55.620 56.287 -0.041 0.000 0.943 14 K CB 1.631 34.084 32.500 -0.078 0.000 1.154 14 K HN 0.336 nan 8.250 nan 0.000 0.447 15 N N 1.240 119.927 118.700 -0.023 0.000 2.416 15 N HA -0.019 4.721 4.740 -0.000 0.000 0.246 15 N C -0.243 175.231 175.510 -0.059 0.000 1.260 15 N CA -0.046 52.999 53.050 -0.009 0.000 0.897 15 N CB 0.552 39.049 38.487 0.017 0.000 1.110 15 N HN 0.586 nan 8.380 nan 0.000 0.439 16 C N 2.877 122.167 119.300 -0.017 0.000 3.772 16 C HA 0.169 4.629 4.460 -0.000 0.000 0.293 16 C C 1.880 176.943 174.990 0.121 0.000 1.659 16 C CA -0.600 58.400 59.018 -0.030 0.000 1.810 16 C CB -1.513 26.189 27.740 -0.064 0.000 3.059 16 C HN 0.850 nan 8.230 nan 0.000 0.617 17 I N 2.955 123.589 120.570 0.106 0.000 2.300 17 I HA -0.149 4.020 4.170 -0.000 0.000 0.252 17 I C 2.181 178.369 176.117 0.119 0.000 1.119 17 I CA 2.365 63.736 61.300 0.119 0.000 1.384 17 I CB -0.489 37.562 38.000 0.085 0.000 1.062 17 I HN 0.366 nan 8.210 nan 0.000 0.426 18 G N -0.821 108.043 108.800 0.107 0.000 2.414 18 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.215 18 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.215 18 G C 1.496 176.493 174.900 0.162 0.000 1.188 18 G CA 0.725 45.893 45.100 0.112 0.000 0.783 18 G HN 0.604 nan 8.290 nan 0.000 0.537 19 W N 1.917 123.232 121.300 0.025 0.000 2.358 19 W HA 0.075 4.734 4.660 -0.000 0.000 0.303 19 W C 2.716 179.337 176.519 0.171 0.000 1.208 19 W CA 2.130 59.536 57.345 0.102 0.000 1.274 19 W CB -0.193 29.345 29.460 0.130 0.000 1.138 19 W HN 0.258 nan 8.180 nan 0.000 0.515 20 A N 0.238 123.162 122.820 0.173 0.000 1.933 20 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 20 A C 1.991 179.604 177.584 0.047 0.000 1.175 20 A CA 1.964 54.053 52.037 0.087 0.000 0.628 20 A CB -0.870 18.334 19.000 0.341 0.000 0.814 20 A HN 0.365 nan 8.150 nan 0.000 0.444 21 K N -0.666 119.777 120.400 0.071 0.000 2.103 21 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 21 K C 1.909 178.519 176.600 0.017 0.000 1.048 21 K CA 1.529 57.859 56.287 0.071 0.000 0.930 21 K CB -0.021 32.513 32.500 0.057 0.000 0.716 21 K HN 0.365 nan 8.250 nan 0.000 0.444 22 E N -0.414 119.744 120.200 -0.071 0.000 2.072 22 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 22 E C 1.761 178.243 176.600 -0.196 0.000 0.982 22 E CA 0.926 57.259 56.400 -0.113 0.000 0.803 22 E CB -0.438 29.199 29.700 -0.106 0.000 0.755 22 E HN 0.378 nan 8.360 nan 0.000 0.453 23 Y N 0.466 120.421 120.300 -0.574 0.000 2.097 23 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 23 Y C 2.147 177.780 175.900 -0.445 0.000 1.152 23 Y CA 1.864 59.562 58.100 -0.670 0.000 1.136 23 Y CB -0.560 37.198 38.460 -1.170 0.000 0.975 23 Y HN -0.039 nan 8.280 nan 0.000 0.498 24 F N 0.276 120.199 119.950 -0.045 0.000 2.234 24 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 24 F C 2.515 178.247 175.800 -0.113 0.000 1.087 24 F CA 1.614 59.570 58.000 -0.073 0.000 1.340 24 F CB -0.300 38.685 39.000 -0.025 0.000 1.031 24 F HN -0.027 nan 8.300 nan 0.000 0.500 25 K N 0.475 120.912 120.400 0.063 0.000 2.097 25 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 25 K C 2.054 178.626 176.600 -0.047 0.000 1.049 25 K CA 1.384 57.680 56.287 0.015 0.000 0.933 25 K CB -0.181 32.322 32.500 0.005 0.000 0.717 25 K HN 0.227 nan 8.250 nan 0.000 0.442 26 Q N -0.580 119.149 119.800 -0.120 0.000 2.435 26 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 26 Q C 1.117 176.996 176.000 -0.201 0.000 0.956 26 Q CA 0.750 56.461 55.803 -0.154 0.000 0.917 26 Q CB 0.424 29.052 28.738 -0.184 0.000 0.997 26 Q HN 0.119 nan 8.270 nan 0.000 0.497 27 K N -0.576 119.680 120.400 -0.241 0.000 2.329 27 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 27 K C 1.874 178.412 176.600 -0.105 0.000 1.085 27 K CA 0.215 56.358 56.287 -0.239 0.000 0.961 27 K CB 0.283 32.530 32.500 -0.422 0.000 0.971 27 K HN 0.204 nan 8.250 nan 0.000 0.502 28 L N 1.360 122.567 121.223 -0.027 0.000 2.049 28 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 28 L C 0.719 177.569 176.870 -0.034 0.000 1.074 28 L CA 0.319 55.151 54.840 -0.014 0.000 0.749 28 L CB -0.237 41.850 42.059 0.047 0.000 0.907 28 L HN -0.219 nan 8.230 nan 0.000 0.439 29 V N 1.375 121.276 119.914 -0.022 0.000 2.475 29 V HA 0.166 4.285 4.120 -0.000 0.000 0.292 29 V C 1.165 177.241 176.094 -0.030 0.000 1.003 29 V CA 1.291 63.578 62.300 -0.022 0.000 1.120 29 V CB -0.205 31.611 31.823 -0.013 0.000 0.937 29 V HN 0.696 nan 8.190 nan 0.000 0.476 30 G N 3.518 112.301 108.800 -0.027 0.000 2.316 30 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.203 30 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.203 30 G C 0.083 174.964 174.900 -0.032 0.000 0.999 30 G CA -0.208 44.880 45.100 -0.020 0.000 0.649 30 G HN 0.748 nan 8.290 nan 0.000 0.489 31 V N 2.915 122.794 119.914 -0.058 0.000 2.673 31 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 31 V C 0.515 176.549 176.094 -0.100 0.000 1.046 31 V CA 1.029 63.282 62.300 -0.078 0.000 1.126 31 V CB 0.938 32.698 31.823 -0.104 0.000 0.934 31 V HN 0.675 nan 8.190 nan 0.000 0.487 32 E N 3.363 123.503 120.200 -0.100 0.000 2.367 32 E HA 0.781 5.131 4.350 -0.000 0.000 0.273 32 E C -0.892 175.610 176.600 -0.163 0.000 0.903 32 E CA -1.202 55.097 56.400 -0.169 0.000 0.764 32 E CB 2.306 31.955 29.700 -0.085 0.000 1.252 32 E HN 0.586 nan 8.360 nan 0.000 0.446 33 A N 1.617 124.278 122.820 -0.265 0.000 3.079 33 A HA 0.691 5.011 4.320 -0.000 0.000 0.315 33 A C 0.443 177.968 177.584 -0.098 0.000 1.334 33 A CA 0.367 52.300 52.037 -0.173 0.000 1.048 33 A CB -0.573 18.316 19.000 -0.186 0.000 1.156 33 A HN 1.006 nan 8.150 nan 0.000 0.523 34 G N -0.435 108.386 108.800 0.034 0.000 2.236 34 G HA2 0.266 4.226 3.960 -0.000 0.000 0.231 34 G HA3 0.266 4.226 3.960 -0.000 0.000 0.231 34 G C 0.054 175.114 174.900 0.267 0.000 1.334 34 G CA 0.193 45.402 45.100 0.183 0.000 1.137 34 G HN 1.272 nan 8.290 nan 0.000 0.482 35 S N -0.675 115.194 115.700 0.281 0.000 2.801 35 S HA 0.487 4.957 4.470 -0.000 0.000 0.236 35 S C 1.159 175.645 174.600 -0.189 0.000 0.852 35 S CA 1.052 59.320 58.200 0.112 0.000 1.089 35 S CB -0.465 62.760 63.200 0.043 0.000 1.376 35 S HN 2.199 nan 8.310 nan 0.000 0.470 36 V N 0.249 119.636 119.914 -0.879 0.000 0.449 36 V HA -0.384 3.736 4.120 -0.000 0.000 0.092 36 V C 2.316 178.124 176.094 -0.477 0.000 2.531 36 V CA 2.200 63.740 62.300 -1.266 0.000 3.708 36 V CB -1.589 29.871 31.823 -0.605 0.000 0.981 36 V HN 0.471 nan 8.190 nan 0.000 1.031 37 K N 0.658 120.924 120.400 -0.223 0.000 1.985 37 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 37 K C 0.771 177.376 176.600 0.009 0.000 1.047 37 K CA 1.567 57.804 56.287 -0.082 0.000 0.932 37 K CB -0.740 31.727 32.500 -0.055 0.000 0.716 37 K HN 0.794 nan 8.250 nan 0.000 0.439 38 D N 1.003 121.420 120.400 0.028 0.000 2.505 38 D HA -0.140 4.500 4.640 -0.000 0.000 0.229 38 D C 1.230 177.611 176.300 0.135 0.000 1.215 38 D CA 0.486 54.528 54.000 0.070 0.000 0.880 38 D CB 0.560 41.405 40.800 0.074 0.000 1.228 38 D HN -0.072 nan 8.370 nan 0.000 0.497 39 K N 1.149 121.618 120.400 0.115 0.000 2.097 39 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 39 K C -0.033 176.666 176.600 0.166 0.000 1.050 39 K CA 1.389 57.772 56.287 0.159 0.000 0.938 39 K CB 0.135 32.694 32.500 0.099 0.000 0.718 39 K HN 0.186 nan 8.250 nan 0.000 0.442 40 K N 0.289 120.739 120.400 0.084 0.000 2.281 40 K HA 0.228 4.548 4.320 -0.000 0.000 0.272 40 K C -1.287 175.323 176.600 0.017 0.000 1.048 40 K CA -0.632 55.680 56.287 0.042 0.000 0.898 40 K CB 1.094 33.620 32.500 0.043 0.000 1.128 40 K HN 0.039 nan 8.250 nan 0.000 0.460 41 Y N 1.275 121.382 120.300 -0.323 0.000 2.534 41 Y HA 0.693 5.243 4.550 -0.000 0.000 0.345 41 Y C -1.717 174.043 175.900 -0.234 0.000 1.031 41 Y CA -0.905 56.996 58.100 -0.331 0.000 1.022 41 Y CB 1.862 40.019 38.460 -0.505 0.000 1.292 41 Y HN 0.628 nan 8.280 nan 0.000 0.459 42 A N 5.243 127.518 122.820 -0.908 0.000 2.574 42 A HA 0.769 5.089 4.320 -0.000 0.000 0.297 42 A C -1.883 175.185 177.584 -0.860 0.000 1.062 42 A CA -0.856 50.808 52.037 -0.620 0.000 0.686 42 A CB 1.988 20.884 19.000 -0.173 0.000 1.285 42 A HN 0.719 nan 8.150 nan 0.000 0.403 43 K N 2.266 122.366 120.400 -0.501 0.000 2.557 43 K HA 0.512 4.832 4.320 -0.000 0.000 0.261 43 K C -1.672 174.844 176.600 -0.140 0.000 0.932 43 K CA -0.667 55.431 56.287 -0.316 0.000 0.829 43 K CB 1.358 33.718 32.500 -0.234 0.000 1.358 43 K HN 0.681 nan 8.250 nan 0.000 0.430 44 I N 4.657 125.167 120.570 -0.099 0.000 2.533 44 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 44 I C 1.392 177.494 176.117 -0.025 0.000 1.109 44 I CA 0.080 61.347 61.300 -0.055 0.000 1.412 44 I CB 1.010 38.980 38.000 -0.051 0.000 1.396 44 I HN 0.744 nan 8.210 nan 0.000 0.543 45 K N 4.188 124.585 120.400 -0.006 0.000 2.116 45 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 45 K C 0.333 176.942 176.600 0.016 0.000 1.052 45 K CA 0.906 57.201 56.287 0.012 0.000 0.952 45 K CB 0.340 32.857 32.500 0.029 0.000 0.729 45 K HN 0.862 nan 8.250 nan 0.000 0.446 46 S N -2.173 113.537 115.700 0.017 0.000 2.688 46 S HA 0.178 4.648 4.470 -0.000 0.000 0.266 46 S C -1.195 173.418 174.600 0.022 0.000 1.061 46 S CA -1.167 57.045 58.200 0.019 0.000 0.844 46 S CB 1.305 64.521 63.200 0.026 0.000 1.103 46 S HN -0.182 nan 8.310 nan 0.000 0.471 47 V N 3.186 123.113 119.914 0.022 0.000 2.288 47 V HA 0.404 4.524 4.120 -0.000 0.000 0.266 47 V C 1.662 177.768 176.094 0.020 0.000 1.048 47 V CA 0.166 62.478 62.300 0.020 0.000 0.842 47 V CB -0.089 31.750 31.823 0.027 0.000 1.064 47 V HN 1.094 nan 8.190 nan 0.000 0.472 48 S N 2.492 118.207 115.700 0.025 0.000 2.402 48 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 48 S C 0.911 175.521 174.600 0.015 0.000 1.021 48 S CA 0.841 59.058 58.200 0.028 0.000 0.974 48 S CB 0.148 63.377 63.200 0.048 0.000 0.800 48 S HN 0.737 nan 8.310 nan 0.000 0.484 49 S N -0.597 115.103 115.700 0.001 0.000 2.543 49 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 49 S C -1.555 173.020 174.600 -0.042 0.000 1.148 49 S CA -0.907 57.285 58.200 -0.013 0.000 0.914 49 S CB 1.215 64.409 63.200 -0.010 0.000 1.096 49 S HN 0.360 nan 8.310 nan 0.000 0.471 50 I N 3.807 124.354 120.570 -0.037 0.000 2.595 50 I HA 0.332 4.502 4.170 -0.000 0.000 0.276 50 I C -0.519 175.577 176.117 -0.035 0.000 1.109 50 I CA -0.195 61.067 61.300 -0.064 0.000 1.084 50 I CB 1.299 39.273 38.000 -0.044 0.000 1.206 50 I HN 0.636 nan 8.210 nan 0.000 0.486 51 E N 3.410 123.584 120.200 -0.043 0.000 2.249 51 E HA 0.859 5.209 4.350 -0.000 0.000 0.263 51 E C 0.243 176.836 176.600 -0.010 0.000 0.950 51 E CA -0.710 55.680 56.400 -0.016 0.000 0.827 51 E CB 2.686 32.378 29.700 -0.014 0.000 1.220 51 E HN 0.612 nan 8.360 nan 0.000 0.411 52 G N 1.267 110.077 108.800 0.017 0.000 2.250 52 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.196 52 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.196 52 G C -1.834 173.110 174.900 0.072 0.000 1.308 52 G CA -0.292 44.832 45.100 0.040 0.000 1.207 52 G HN 0.678 nan 8.290 nan 0.000 0.505 53 D N -1.533 118.938 120.400 0.118 0.000 2.934 53 D HA 0.509 5.148 4.640 -0.000 0.000 0.230 53 D C -0.961 175.479 176.300 0.234 0.000 1.204 53 D CA -0.170 53.916 54.000 0.144 0.000 0.873 53 D CB 1.392 42.265 40.800 0.123 0.000 1.645 53 D HN 1.187 nan 8.370 nan 0.000 0.502 54 C N 2.761 122.189 119.300 0.214 0.000 3.517 54 C HA 0.337 4.797 4.460 -0.000 0.000 0.202 54 C C -0.212 174.889 174.990 0.185 0.000 1.370 54 C CA -0.391 58.793 59.018 0.277 0.000 1.308 54 C CB -1.060 26.840 27.740 0.267 0.000 1.840 54 C HN 0.673 nan 8.230 nan 0.000 0.525 55 E N 1.389 121.688 120.200 0.165 0.000 2.283 55 E HA 0.639 4.989 4.350 -0.000 0.000 0.271 55 E C -1.037 175.610 176.600 0.079 0.000 1.031 55 E CA -0.345 56.109 56.400 0.090 0.000 0.868 55 E CB 1.520 31.262 29.700 0.070 0.000 1.094 55 E HN 0.433 nan 8.360 nan 0.000 0.401 56 V N 4.342 124.270 119.914 0.023 0.000 2.357 56 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 56 V C -0.616 175.463 176.094 -0.025 0.000 1.015 56 V CA -0.751 61.549 62.300 0.001 0.000 0.827 56 V CB 0.878 32.687 31.823 -0.024 0.000 1.018 56 V HN 0.682 nan 8.190 nan 0.000 0.432 57 N N 3.254 121.938 118.700 -0.027 0.000 2.495 57 N HA 0.542 5.282 4.740 -0.000 0.000 0.280 57 N C -0.501 174.979 175.510 -0.050 0.000 1.168 57 N CA -0.754 52.274 53.050 -0.036 0.000 0.978 57 N CB 1.215 39.682 38.487 -0.033 0.000 1.191 57 N HN 0.619 nan 8.380 nan 0.000 0.497 58 Q N 1.558 121.328 119.800 -0.051 0.000 2.965 58 Q HA 0.273 4.613 4.340 -0.000 0.000 0.288 58 Q C -1.141 174.832 176.000 -0.044 0.000 0.974 58 Q CA -0.451 55.317 55.803 -0.059 0.000 0.849 58 Q CB 0.829 29.518 28.738 -0.082 0.000 1.280 58 Q HN 0.236 nan 8.270 nan 0.000 0.441 59 R N 1.873 122.349 120.500 -0.041 0.000 2.204 59 R HA 0.376 4.716 4.340 -0.000 0.000 0.341 59 R C -0.571 175.710 176.300 -0.032 0.000 1.035 59 R CA -0.298 55.783 56.100 -0.032 0.000 0.887 59 R CB 0.457 30.738 30.300 -0.032 0.000 1.114 59 R HN 0.282 nan 8.270 nan 0.000 0.473 60 K N 0.234 120.618 120.400 -0.026 0.000 2.415 60 K HA -0.169 4.151 4.320 -0.000 0.000 0.845 60 K C 0.990 177.572 176.600 -0.030 0.000 2.280 60 K CA 0.312 56.584 56.287 -0.024 0.000 1.466 60 K CB -0.897 31.590 32.500 -0.023 0.000 2.745 60 K HN 0.771 nan 8.250 nan 0.000 0.172 61 G N 0.894 109.678 108.800 -0.026 0.000 2.568 61 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 61 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 61 G C 0.182 175.061 174.900 -0.035 0.000 1.104 61 G CA 1.660 46.742 45.100 -0.029 0.000 0.738 61 G HN 0.502 nan 8.290 nan 0.000 0.574 62 K N -0.132 120.247 120.400 -0.036 0.000 2.213 62 K HA 0.622 4.942 4.320 -0.000 0.000 0.270 62 K C -1.186 175.385 176.600 -0.049 0.000 1.002 62 K CA -0.915 55.348 56.287 -0.040 0.000 0.868 62 K CB 2.652 35.130 32.500 -0.036 0.000 1.093 62 K HN -0.143 nan 8.250 nan 0.000 0.454 63 V N 5.499 125.381 119.914 -0.054 0.000 2.427 63 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 63 V C 0.157 176.217 176.094 -0.056 0.000 1.034 63 V CA -0.623 61.640 62.300 -0.062 0.000 0.893 63 V CB 0.702 32.480 31.823 -0.075 0.000 0.982 63 V HN 0.896 nan 8.190 nan 0.000 0.452 64 I N 1.504 122.039 120.570 -0.058 0.000 3.239 64 I HA 0.916 5.086 4.170 -0.000 0.000 0.314 64 I C -0.567 175.524 176.117 -0.044 0.000 1.126 64 I CA -0.699 60.564 61.300 -0.062 0.000 0.973 64 I CB 2.572 40.508 38.000 -0.107 0.000 1.252 64 I HN 0.532 nan 8.210 nan 0.000 0.463 65 S N 2.406 118.085 115.700 -0.036 0.000 2.720 65 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 65 S C -0.737 173.821 174.600 -0.072 0.000 1.172 65 S CA -0.670 57.563 58.200 0.055 0.000 1.019 65 S CB 1.006 64.361 63.200 0.257 0.000 1.049 65 S HN 0.676 nan 8.310 nan 0.000 0.483 66 L N 5.803 126.922 121.223 -0.174 0.000 3.035 66 L HA 0.396 4.736 4.340 -0.000 0.000 0.232 66 L C 0.112 177.089 176.870 0.178 0.000 1.341 66 L CA -0.672 53.916 54.840 -0.421 0.000 1.177 66 L CB -0.938 40.890 42.059 -0.385 0.000 1.555 66 L HN 0.704 nan 8.230 nan 0.000 0.473 67 F N -1.298 118.842 119.950 0.316 0.000 2.529 67 F HA 0.402 4.929 4.527 -0.000 0.000 0.365 67 F C 0.084 176.076 175.800 0.321 0.000 1.102 67 F CA -0.611 57.575 58.000 0.311 0.000 1.271 67 F CB 0.273 39.480 39.000 0.345 0.000 1.120 67 F HN -0.006 nan 8.300 nan 0.000 0.579 68 D N 5.583 126.182 120.400 0.332 0.000 2.476 68 D HA 0.431 5.071 4.640 -0.000 0.000 0.251 68 D C -1.463 174.928 176.300 0.153 0.000 1.291 68 D CA -0.292 53.799 54.000 0.153 0.000 0.939 68 D CB 1.157 41.997 40.800 0.066 0.000 1.221 68 D HN 0.714 nan 8.370 nan 0.000 0.567 69 L N 2.304 123.595 121.223 0.113 0.000 2.342 69 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 69 L C 0.152 176.939 176.870 -0.138 0.000 1.008 69 L CA -0.998 53.830 54.840 -0.020 0.000 0.818 69 L CB 2.294 44.295 42.059 -0.095 0.000 1.296 69 L HN 0.145 nan 8.230 nan 0.000 0.427 70 K N 3.247 123.564 120.400 -0.138 0.000 2.307 70 K HA 0.677 4.997 4.320 -0.000 0.000 0.263 70 K C -1.388 175.095 176.600 -0.195 0.000 0.973 70 K CA -0.389 55.803 56.287 -0.159 0.000 0.846 70 K CB 1.099 33.542 32.500 -0.095 0.000 1.100 70 K HN 0.508 nan 8.250 nan 0.000 0.438 71 I N 2.644 123.060 120.570 -0.256 0.000 2.569 71 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 71 I C -0.544 175.495 176.117 -0.131 0.000 1.028 71 I CA -0.896 60.260 61.300 -0.240 0.000 1.082 71 I CB 2.480 40.233 38.000 -0.412 0.000 1.264 71 I HN 0.553 nan 8.210 nan 0.000 0.429 72 T N 4.562 119.071 114.554 -0.076 0.000 2.912 72 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 72 T C -0.609 174.091 174.700 -0.000 0.000 1.052 72 T CA -0.621 61.467 62.100 -0.021 0.000 0.996 72 T CB 2.385 71.251 68.868 -0.003 0.000 1.070 72 T HN 0.516 nan 8.240 nan 0.000 0.465 73 V N 0.216 120.142 119.914 0.019 0.000 3.159 73 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 73 V C -1.455 174.653 176.094 0.023 0.000 1.190 73 V CA -1.307 61.006 62.300 0.021 0.000 1.037 73 V CB 1.672 33.505 31.823 0.016 0.000 1.060 73 V HN 0.804 nan 8.190 nan 0.000 0.437 74 L N 2.916 124.157 121.223 0.029 0.000 2.325 74 L HA 0.734 5.074 4.340 -0.000 0.000 0.278 74 L C -0.400 176.473 176.870 0.006 0.000 1.023 74 L CA -0.720 54.141 54.840 0.035 0.000 0.811 74 L CB 1.743 43.855 42.059 0.088 0.000 1.249 74 L HN 0.833 nan 8.230 nan 0.000 0.431 75 I N -1.091 119.471 120.570 -0.014 0.000 2.545 75 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 75 I C -0.860 175.281 176.117 0.041 0.000 1.040 75 I CA -0.607 60.692 61.300 -0.002 0.000 1.068 75 I CB 2.281 40.273 38.000 -0.013 0.000 1.251 75 I HN 0.593 nan 8.210 nan 0.000 0.424 76 E N 3.541 123.733 120.200 -0.012 0.000 2.222 76 E HA 0.854 5.204 4.350 -0.000 0.000 0.267 76 E C -0.220 176.220 176.600 -0.266 0.000 0.963 76 E CA -1.007 55.338 56.400 -0.092 0.000 0.837 76 E CB 2.260 31.935 29.700 -0.041 0.000 1.183 76 E HN 1.030 nan 8.360 nan 0.000 0.403 77 G N 1.188 109.587 108.800 -0.670 0.000 2.328 77 G HA2 0.234 4.194 3.960 -0.000 0.000 0.299 77 G HA3 0.234 4.194 3.960 -0.000 0.000 0.299 77 G C -1.854 172.233 174.900 -1.356 0.000 1.435 77 G CA -0.929 43.623 45.100 -0.913 0.000 0.865 77 G HN 0.631 nan 8.290 nan 0.000 0.601 78 H N -1.837 116.930 119.070 -0.504 0.000 2.930 78 H HA 0.820 5.376 4.556 -0.000 0.000 0.371 78 H C -0.487 174.942 175.328 0.168 0.000 1.169 78 H CA -0.555 55.397 56.048 -0.160 0.000 1.157 78 H CB 1.497 31.212 29.762 -0.079 0.000 1.789 78 H HN 1.294 nan 8.280 nan 0.000 0.547 79 V N -0.989 119.106 119.914 0.301 0.000 3.139 79 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 79 V C -0.501 175.696 176.094 0.172 0.000 1.260 79 V CA -1.172 61.257 62.300 0.215 0.000 1.064 79 V CB 1.324 33.265 31.823 0.198 0.000 1.160 79 V HN 0.878 nan 8.190 nan 0.000 0.470 80 D N 1.271 121.740 120.400 0.115 0.000 2.346 80 D HA 0.307 4.947 4.640 -0.000 0.000 0.267 80 D C 0.438 176.782 176.300 0.075 0.000 1.320 80 D CA 0.386 54.437 54.000 0.085 0.000 0.951 80 D CB 0.490 41.325 40.800 0.058 0.000 1.079 80 D HN 0.767 nan 8.370 nan 0.000 0.509 81 S N 1.873 117.618 115.700 0.075 0.000 2.641 81 S HA -0.032 4.438 4.470 -0.000 0.000 0.251 81 S C 1.429 176.054 174.600 0.042 0.000 1.332 81 S CA -0.529 57.707 58.200 0.060 0.000 0.968 81 S CB 0.703 63.935 63.200 0.053 0.000 0.987 81 S HN 0.466 nan 8.310 nan 0.000 0.587 82 K N 0.628 121.049 120.400 0.035 0.000 2.147 82 K HA -0.108 4.211 4.320 -0.000 0.000 0.205 82 K C 0.919 177.532 176.600 0.022 0.000 1.049 82 K CA 2.274 58.576 56.287 0.026 0.000 0.936 82 K CB -0.444 32.069 32.500 0.022 0.000 0.722 82 K HN 0.837 nan 8.250 nan 0.000 0.446 83 D N -3.385 117.028 120.400 0.022 0.000 2.973 83 D HA 0.075 4.715 4.640 -0.000 0.000 0.187 83 D C 1.528 177.838 176.300 0.018 0.000 1.467 83 D CA 0.081 54.092 54.000 0.017 0.000 1.515 83 D CB -0.526 40.282 40.800 0.013 0.000 1.182 83 D HN -0.043 nan 8.370 nan 0.000 0.213 84 G N 0.253 109.062 108.800 0.014 0.000 2.548 84 G HA2 0.208 4.168 3.960 -0.000 0.000 0.221 84 G HA3 0.208 4.168 3.960 -0.000 0.000 0.221 84 G C 0.382 175.290 174.900 0.013 0.000 1.796 84 G CA 0.288 45.395 45.100 0.011 0.000 0.889 84 G HN 0.407 nan 8.290 nan 0.000 0.599 85 S N 0.564 116.266 115.700 0.004 0.000 2.558 85 S HA 0.425 4.895 4.470 -0.000 0.000 0.287 85 S C 0.461 175.068 174.600 0.013 0.000 1.321 85 S CA 0.073 58.270 58.200 -0.005 0.000 1.048 85 S CB 0.235 63.424 63.200 -0.019 0.000 0.844 85 S HN 0.820 nan 8.310 nan 0.000 0.512 86 A N 3.919 126.745 122.820 0.010 0.000 2.331 86 A HA 0.548 4.868 4.320 -0.000 0.000 0.283 86 A C -0.459 177.156 177.584 0.053 0.000 1.142 86 A CA -0.776 51.300 52.037 0.065 0.000 0.812 86 A CB -0.001 19.093 19.000 0.158 0.000 1.074 86 A HN 0.785 nan 8.150 nan 0.000 0.497 87 L N 1.968 123.248 121.223 0.096 0.000 2.305 87 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 87 L C -2.556 174.392 176.870 0.130 0.000 1.085 87 L CA -2.176 52.719 54.840 0.093 0.000 0.813 87 L CB -0.455 41.662 42.059 0.098 0.000 1.157 87 L HN 0.273 nan 8.230 nan 0.000 0.436 88 P HA 0.562 nan 4.420 nan 0.000 0.276 88 P C -1.156 176.195 177.300 0.085 0.000 1.261 88 P CA -0.221 62.877 63.100 -0.003 0.000 0.800 88 P CB 0.684 32.369 31.700 -0.025 0.000 1.066 89 F N -2.778 117.218 119.950 0.077 0.000 2.678 89 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 89 F C -1.171 174.652 175.800 0.039 0.000 1.118 89 F CA -1.157 56.872 58.000 0.049 0.000 0.959 89 F CB 0.997 40.007 39.000 0.017 0.000 1.305 89 F HN 0.052 nan 8.300 nan 0.000 0.443 90 E N 1.010 121.440 120.200 0.383 0.000 2.202 90 E HA 0.746 5.096 4.350 -0.000 0.000 0.272 90 E C -0.358 176.259 176.600 0.028 0.000 0.951 90 E CA -0.668 55.902 56.400 0.282 0.000 0.813 90 E CB 2.046 32.002 29.700 0.428 0.000 1.151 90 E HN 1.089 nan 8.360 nan 0.000 0.398 91 G N 0.075 108.739 108.800 -0.227 0.000 2.623 91 G HA2 0.532 4.491 3.960 -0.000 0.000 0.290 91 G HA3 0.532 4.491 3.960 -0.000 0.000 0.290 91 G C -1.218 173.332 174.900 -0.584 0.000 1.437 91 G CA -0.496 44.205 45.100 -0.665 0.000 0.798 91 G HN 0.481 nan 8.290 nan 0.000 0.488 92 S N -1.241 114.121 115.700 -0.565 0.000 2.588 92 S HA 0.834 5.303 4.470 -0.000 0.000 0.275 92 S C -1.124 173.400 174.600 -0.127 0.000 1.130 92 S CA -0.815 57.253 58.200 -0.220 0.000 0.855 92 S CB 1.999 65.165 63.200 -0.056 0.000 1.116 92 S HN 0.738 nan 8.310 nan 0.000 0.472 93 I N 2.000 122.550 120.570 -0.034 0.000 2.512 93 I HA 0.423 4.592 4.170 -0.000 0.000 0.287 93 I C -0.875 175.271 176.117 0.048 0.000 1.069 93 I CA -0.535 60.777 61.300 0.020 0.000 1.056 93 I CB 2.006 40.040 38.000 0.057 0.000 1.229 93 I HN 0.747 nan 8.210 nan 0.000 0.429 94 N N 6.221 124.947 118.700 0.043 0.000 2.392 94 N HA 0.449 5.189 4.740 -0.000 0.000 0.283 94 N C -1.641 173.854 175.510 -0.026 0.000 1.003 94 N CA -0.303 52.751 53.050 0.007 0.000 0.892 94 N CB 2.376 40.860 38.487 -0.005 0.000 1.193 94 N HN 0.282 nan 8.380 nan 0.000 0.487 95 V N 6.679 126.535 119.914 -0.095 0.000 2.304 95 V HA 0.309 4.429 4.120 -0.000 0.000 0.278 95 V C -1.223 174.737 176.094 -0.224 0.000 1.018 95 V CA -1.388 60.772 62.300 -0.234 0.000 0.814 95 V CB 1.480 33.094 31.823 -0.349 0.000 1.021 95 V HN 0.647 nan 8.190 nan 0.000 0.440 96 P HA -0.089 nan 4.420 nan 0.000 0.222 96 P C 0.321 177.530 177.300 -0.152 0.000 1.147 96 P CA 1.031 64.049 63.100 -0.137 0.000 0.790 96 P CB 0.954 32.592 31.700 -0.103 0.000 0.780 97 E N -0.445 119.642 120.200 -0.188 0.000 2.313 97 E HA 0.365 4.715 4.350 -0.000 0.000 0.280 97 E C -1.873 174.645 176.600 -0.137 0.000 0.898 97 E CA -0.559 55.747 56.400 -0.156 0.000 0.803 97 E CB 2.301 31.929 29.700 -0.121 0.000 1.286 97 E HN -0.324 nan 8.360 nan 0.000 0.401 98 V N 3.234 123.053 119.914 -0.158 0.000 2.357 98 V HA 0.719 4.839 4.120 -0.000 0.000 0.281 98 V C -0.175 176.005 176.094 0.143 0.000 1.015 98 V CA -0.335 61.922 62.300 -0.071 0.000 0.827 98 V CB 0.908 32.409 31.823 -0.537 0.000 1.018 98 V HN 0.712 nan 8.190 nan 0.000 0.432 99 A N 3.572 126.426 122.820 0.057 0.000 2.387 99 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 99 A C 0.507 177.694 177.584 -0.662 0.000 1.165 99 A CA -0.592 51.240 52.037 -0.341 0.000 0.814 99 A CB 0.990 19.706 19.000 -0.474 0.000 1.357 99 A HN 0.821 nan 8.150 nan 0.000 0.443 100 F N 0.131 119.395 119.950 -1.145 0.000 2.161 100 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 100 F C 1.110 176.769 175.800 -0.236 0.000 1.089 100 F CA 1.547 59.082 58.000 -0.775 0.000 1.282 100 F CB -0.505 38.140 39.000 -0.592 0.000 1.010 100 F HN 0.405 nan 8.300 nan 0.000 0.485 101 D N 0.075 119.914 120.400 -0.934 0.000 2.561 101 D HA 0.124 4.764 4.640 -0.000 0.000 0.232 101 D C -0.206 175.893 176.300 -0.335 0.000 1.198 101 D CA -0.276 53.444 54.000 -0.466 0.000 0.826 101 D CB -0.458 40.025 40.800 -0.528 0.000 0.992 101 D HN 0.155 nan 8.370 nan 0.000 0.490 102 S N 0.186 115.727 115.700 -0.265 0.000 2.565 102 S HA 0.232 4.702 4.470 -0.000 0.000 0.274 102 S C 0.170 174.614 174.600 -0.260 0.000 1.309 102 S CA -0.591 57.433 58.200 -0.293 0.000 1.043 102 S CB 1.425 64.460 63.200 -0.275 0.000 0.939 102 S HN 0.231 nan 8.310 nan 0.000 0.504 103 E N 0.689 120.687 120.200 -0.337 0.000 2.222 103 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 103 E C 0.929 177.347 176.600 -0.304 0.000 0.982 103 E CA -0.585 55.686 56.400 -0.215 0.000 0.842 103 E CB 1.089 30.703 29.700 -0.144 0.000 1.144 103 E HN 0.637 nan 8.360 nan 0.000 0.397 104 A N 1.687 124.457 122.820 -0.082 0.000 1.971 104 A HA -0.265 4.054 4.320 -0.000 0.000 0.222 104 A C 2.013 179.606 177.584 0.014 0.000 1.182 104 A CA 2.608 54.676 52.037 0.052 0.000 0.649 104 A CB -0.710 18.363 19.000 0.121 0.000 0.818 104 A HN 0.576 nan 8.150 nan 0.000 0.458 105 S N -1.644 114.026 115.700 -0.050 0.000 2.548 105 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 105 S C 1.716 176.261 174.600 -0.092 0.000 0.976 105 S CA 0.897 59.091 58.200 -0.011 0.000 0.908 105 S CB -0.179 63.022 63.200 0.002 0.000 0.781 105 S HN 0.419 nan 8.310 nan 0.000 0.519 106 S N 0.981 116.519 115.700 -0.270 0.000 2.368 106 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 106 S C 0.213 174.666 174.600 -0.245 0.000 1.030 106 S CA 0.557 58.579 58.200 -0.297 0.000 0.999 106 S CB -0.594 62.356 63.200 -0.417 0.000 0.844 106 S HN 0.720 nan 8.310 nan 0.000 0.459 107 Y N 2.305 122.560 120.300 -0.075 0.000 2.712 107 Y HA 0.082 4.632 4.550 -0.000 0.000 0.333 107 Y C 0.941 176.614 175.900 -0.379 0.000 1.225 107 Y CA -0.323 57.624 58.100 -0.255 0.000 1.499 107 Y CB 0.231 38.581 38.460 -0.184 0.000 1.288 107 Y HN 0.121 nan 8.280 nan 0.000 0.575 108 Q N 3.789 123.372 119.800 -0.363 0.000 2.333 108 Q HA 0.384 4.724 4.340 -0.000 0.000 0.267 108 Q C -1.468 174.214 176.000 -0.530 0.000 1.012 108 Q CA -0.732 54.893 55.803 -0.297 0.000 0.824 108 Q CB 1.964 30.615 28.738 -0.145 0.000 1.290 108 Q HN 0.611 nan 8.270 nan 0.000 0.449 109 F N 1.359 121.341 119.950 0.053 0.000 2.430 109 F HA 0.148 4.675 4.527 -0.000 0.000 0.362 109 F C 0.445 176.245 175.800 0.000 0.000 1.103 109 F CA -1.076 56.943 58.000 0.032 0.000 1.045 109 F CB 1.168 40.191 39.000 0.038 0.000 1.276 109 F HN 0.275 nan 8.300 nan 0.000 0.444 110 D N 5.076 125.542 120.400 0.109 0.000 2.374 110 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 110 D C -0.075 176.253 176.300 0.047 0.000 1.229 110 D CA 0.039 54.073 54.000 0.056 0.000 0.895 110 D CB 0.407 41.219 40.800 0.019 0.000 1.046 110 D HN 0.412 nan 8.370 nan 0.000 0.498 111 I N 2.630 123.216 120.570 0.027 0.000 2.371 111 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 111 I C 0.504 176.580 176.117 -0.068 0.000 1.028 111 I CA -0.245 61.037 61.300 -0.030 0.000 1.345 111 I CB 1.100 39.065 38.000 -0.058 0.000 1.407 111 I HN 0.151 nan 8.210 nan 0.000 0.501 112 S N 6.792 122.425 115.700 -0.112 0.000 2.500 112 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 112 S C -0.470 173.965 174.600 -0.276 0.000 1.092 112 S CA -0.553 57.569 58.200 -0.130 0.000 1.030 112 S CB 1.670 64.839 63.200 -0.050 0.000 1.031 112 S HN 0.275 nan 8.310 nan 0.000 0.483 113 I N 3.299 123.747 120.570 -0.204 0.000 2.389 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 113 I C -0.597 175.506 176.117 -0.024 0.000 0.999 113 I CA -0.547 60.610 61.300 -0.238 0.000 1.129 113 I CB 0.848 38.718 38.000 -0.217 0.000 1.288 113 I HN 0.613 nan 8.210 nan 0.000 0.444 114 F N 5.512 125.478 119.950 0.027 0.000 2.456 114 F HA 0.181 4.708 4.527 -0.000 0.000 0.358 114 F C 1.148 176.976 175.800 0.047 0.000 1.095 114 F CA -0.788 57.235 58.000 0.038 0.000 1.216 114 F CB 0.495 39.527 39.000 0.053 0.000 1.125 114 F HN 0.457 nan 8.300 nan 0.000 0.549 115 K N 1.200 121.736 120.400 0.227 0.000 3.148 115 K HA -0.259 4.061 4.320 -0.000 0.000 0.267 115 K C -0.262 176.403 176.600 0.109 0.000 0.996 115 K CA 0.451 56.820 56.287 0.136 0.000 0.737 115 K CB -1.086 31.494 32.500 0.133 0.000 1.308 115 K HN 0.675 nan 8.250 nan 0.000 0.470 116 E N 1.603 121.852 120.200 0.081 0.000 2.338 116 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 116 E C 0.052 176.669 176.600 0.029 0.000 1.029 116 E CA 0.031 56.451 56.400 0.034 0.000 0.872 116 E CB 0.750 30.444 29.700 -0.010 0.000 1.015 116 E HN 0.288 nan 8.360 nan 0.000 0.417 117 T N 0.642 115.211 114.554 0.026 0.000 2.908 117 T HA 0.221 4.571 4.350 -0.000 0.000 0.290 117 T C 0.794 175.501 174.700 0.010 0.000 1.034 117 T CA -0.778 61.337 62.100 0.024 0.000 1.010 117 T CB 1.684 70.575 68.868 0.037 0.000 1.068 117 T HN 0.302 nan 8.240 nan 0.000 0.481 118 S N 0.693 116.398 115.700 0.008 0.000 2.520 118 S HA -0.097 4.373 4.470 -0.000 0.000 0.249 118 S C 1.028 175.631 174.600 0.005 0.000 0.983 118 S CA 1.060 59.262 58.200 0.002 0.000 0.958 118 S CB -0.429 62.774 63.200 0.005 0.000 0.750 118 S HN 0.785 nan 8.310 nan 0.000 0.527 119 E N 0.234 120.444 120.200 0.016 0.000 2.463 119 E HA 0.289 4.639 4.350 -0.000 0.000 0.193 119 E C 0.703 177.323 176.600 0.033 0.000 1.041 119 E CA 0.110 56.526 56.400 0.026 0.000 0.879 119 E CB 0.068 29.790 29.700 0.037 0.000 0.997 119 E HN 0.440 nan 8.360 nan 0.000 0.478 120 L N 0.090 121.319 121.223 0.010 0.000 3.014 120 L HA 0.155 4.495 4.340 -0.000 0.000 0.263 120 L C 1.607 178.429 176.870 -0.079 0.000 1.207 120 L CA 0.071 54.900 54.840 -0.017 0.000 1.017 120 L CB 0.148 42.188 42.059 -0.033 0.000 1.360 120 L HN 0.074 nan 8.230 nan 0.000 0.560 121 S N -0.072 115.600 115.700 -0.046 0.000 2.368 121 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 121 S C 1.547 176.103 174.600 -0.073 0.000 1.044 121 S CA 1.282 59.449 58.200 -0.055 0.000 1.062 121 S CB -0.245 62.938 63.200 -0.028 0.000 0.931 121 S HN 0.379 nan 8.310 nan 0.000 0.440 122 E N 1.934 122.103 120.200 -0.050 0.000 2.515 122 E HA 0.196 4.546 4.350 -0.000 0.000 0.201 122 E C 1.984 178.533 176.600 -0.086 0.000 1.071 122 E CA 0.688 57.059 56.400 -0.049 0.000 0.880 122 E CB -0.820 28.873 29.700 -0.012 0.000 0.828 122 E HN 0.672 nan 8.360 nan 0.000 0.540 123 A N 1.874 124.594 122.820 -0.167 0.000 1.828 123 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 123 A C 2.065 179.500 177.584 -0.248 0.000 1.203 123 A CA 1.516 53.365 52.037 -0.313 0.000 0.614 123 A CB -0.377 18.191 19.000 -0.720 0.000 0.844 123 A HN 0.145 nan 8.150 nan 0.000 0.445 124 K N -0.461 119.796 120.400 -0.238 0.000 2.052 124 K HA -0.189 4.131 4.320 -0.000 0.000 0.215 124 K C -0.380 176.146 176.600 -0.124 0.000 1.053 124 K CA 2.170 58.354 56.287 -0.172 0.000 0.934 124 K CB -1.442 30.977 32.500 -0.135 0.000 0.717 124 K HN 0.341 nan 8.250 nan 0.000 0.450 125 P HA -0.193 nan 4.420 nan 0.000 0.216 125 P C 1.385 178.638 177.300 -0.078 0.000 1.153 125 P CA 0.973 64.029 63.100 -0.072 0.000 0.858 125 P CB 0.041 31.708 31.700 -0.055 0.000 0.789 126 L N -0.963 120.211 121.223 -0.083 0.000 2.083 126 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 126 L C 2.094 178.902 176.870 -0.103 0.000 1.083 126 L CA 1.767 56.561 54.840 -0.077 0.000 0.752 126 L CB -0.995 41.028 42.059 -0.060 0.000 0.899 126 L HN -0.092 nan 8.230 nan 0.000 0.433 127 I N -1.279 119.214 120.570 -0.128 0.000 2.286 127 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 127 I C 2.546 178.563 176.117 -0.166 0.000 1.104 127 I CA 0.796 62.005 61.300 -0.152 0.000 1.397 127 I CB -0.401 37.502 38.000 -0.162 0.000 1.072 127 I HN 0.174 nan 8.210 nan 0.000 0.417 128 R N 0.848 121.265 120.500 -0.138 0.000 2.081 128 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 128 R C 2.425 178.652 176.300 -0.121 0.000 1.131 128 R CA 1.958 57.979 56.100 -0.131 0.000 0.960 128 R CB -0.400 29.853 30.300 -0.079 0.000 0.856 128 R HN 0.463 nan 8.270 nan 0.000 0.436 129 S N -0.404 115.239 115.700 -0.095 0.000 2.503 129 S HA 0.094 4.564 4.470 -0.000 0.000 0.217 129 S C 1.405 175.956 174.600 -0.082 0.000 0.999 129 S CA 0.148 58.303 58.200 -0.075 0.000 0.914 129 S CB 0.476 63.645 63.200 -0.051 0.000 0.782 129 S HN 0.113 nan 8.310 nan 0.000 0.520 130 E N 0.423 120.562 120.200 -0.101 0.000 2.364 130 E HA 0.340 4.690 4.350 -0.000 0.000 0.203 130 E C 1.447 177.969 176.600 -0.130 0.000 0.888 130 E CA 0.191 56.532 56.400 -0.098 0.000 0.989 130 E CB -0.060 29.590 29.700 -0.083 0.000 0.985 130 E HN 0.444 nan 8.360 nan 0.000 0.499 131 L N 0.231 121.350 121.223 -0.173 0.000 2.425 131 L HA 0.212 4.552 4.340 -0.000 0.000 0.215 131 L C 1.868 178.564 176.870 -0.290 0.000 1.065 131 L CA 0.774 55.489 54.840 -0.209 0.000 0.842 131 L CB -0.094 41.840 42.059 -0.209 0.000 1.033 131 L HN -0.016 nan 8.230 nan 0.000 0.474 132 L N 0.988 121.990 121.223 -0.368 0.000 1.994 132 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 132 L C -0.294 176.355 176.870 -0.368 0.000 1.071 132 L CA 1.290 55.770 54.840 -0.600 0.000 0.745 132 L CB -2.222 39.419 42.059 -0.696 0.000 0.892 132 L HN 0.218 nan 8.230 nan 0.000 0.431 133 P HA -0.170 nan 4.420 nan 0.000 0.226 133 P C 1.057 178.310 177.300 -0.078 0.000 1.146 133 P CA 1.428 64.479 63.100 -0.081 0.000 0.773 133 P CB 0.003 31.674 31.700 -0.049 0.000 0.772 134 K N -0.340 119.975 120.400 -0.141 0.000 2.067 134 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 134 K C 2.272 178.756 176.600 -0.194 0.000 1.048 134 K CA 0.792 56.999 56.287 -0.132 0.000 0.954 134 K CB -0.442 31.974 32.500 -0.139 0.000 0.737 134 K HN 0.124 nan 8.250 nan 0.000 0.444 135 L N 0.788 121.824 121.223 -0.312 0.000 2.131 135 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 135 L C 2.411 178.933 176.870 -0.579 0.000 1.092 135 L CA 1.257 55.745 54.840 -0.586 0.000 0.759 135 L CB -0.512 41.215 42.059 -0.555 0.000 0.903 135 L HN 0.183 nan 8.230 nan 0.000 0.435 136 R N 0.464 120.924 120.500 -0.067 0.000 2.092 136 R HA -0.201 4.139 4.340 -0.000 0.000 0.231 136 R C 2.417 178.876 176.300 0.265 0.000 1.119 136 R CA 1.746 58.034 56.100 0.313 0.000 0.970 136 R CB -0.214 30.324 30.300 0.396 0.000 0.864 136 R HN 0.558 nan 8.270 nan 0.000 0.440 137 Q N 0.282 120.149 119.800 0.111 0.000 2.187 137 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 137 Q C 1.796 177.875 176.000 0.131 0.000 0.957 137 Q CA 1.196 57.081 55.803 0.135 0.000 0.857 137 Q CB -0.235 28.548 28.738 0.075 0.000 0.929 137 Q HN 0.307 nan 8.270 nan 0.000 0.453 138 I N -0.092 120.481 120.570 0.006 0.000 2.252 138 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 138 I C 1.556 177.846 176.117 0.288 0.000 1.102 138 I CA 0.925 62.253 61.300 0.046 0.000 1.385 138 I CB -0.282 37.640 38.000 -0.129 0.000 1.064 138 I HN 0.130 nan 8.210 nan 0.000 0.414 139 F N 1.036 121.123 119.950 0.228 0.000 2.113 139 F HA -0.167 4.359 4.527 -0.000 0.000 0.297 139 F C 2.735 178.794 175.800 0.431 0.000 1.103 139 F CA 0.920 59.054 58.000 0.225 0.000 1.248 139 F CB -1.225 37.483 39.000 -0.487 0.000 0.999 139 F HN 0.067 nan 8.300 nan 0.000 0.475 140 Q N 0.151 120.323 119.800 0.619 0.000 2.152 140 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 140 Q C 2.206 178.447 176.000 0.403 0.000 0.985 140 Q CA 1.748 57.855 55.803 0.506 0.000 0.863 140 Q CB -0.571 28.390 28.738 0.372 0.000 0.904 140 Q HN 0.463 nan 8.270 nan 0.000 0.422 141 Q N -0.350 119.674 119.800 0.373 0.000 2.137 141 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 141 Q C 1.663 177.844 176.000 0.302 0.000 0.960 141 Q CA 0.637 56.621 55.803 0.301 0.000 0.847 141 Q CB -0.427 28.475 28.738 0.273 0.000 0.915 141 Q HN 0.278 nan 8.270 nan 0.000 0.448 142 F N 0.308 120.411 119.950 0.254 0.000 2.039 142 F HA -0.303 4.224 4.527 -0.000 0.000 0.296 142 F C 1.904 177.673 175.800 -0.051 0.000 1.119 142 F CA 2.588 60.581 58.000 -0.013 0.000 1.211 142 F CB -1.081 38.020 39.000 0.168 0.000 0.956 142 F HN 0.178 nan 8.300 nan 0.000 0.496 143 G N 0.113 108.916 108.800 0.005 0.000 2.574 143 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 143 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 143 G C 1.718 176.542 174.900 -0.125 0.000 1.173 143 G CA 1.487 46.572 45.100 -0.026 0.000 0.772 143 G HN 0.466 nan 8.290 nan 0.000 0.585 144 K N 0.351 120.739 120.400 -0.019 0.000 1.969 144 K HA -0.083 4.237 4.320 -0.000 0.000 0.216 144 K C 2.224 178.754 176.600 -0.117 0.000 1.048 144 K CA 1.479 57.748 56.287 -0.030 0.000 0.948 144 K CB -0.397 32.126 32.500 0.038 0.000 0.726 144 K HN 0.101 nan 8.250 nan 0.000 0.442 145 D N 0.856 121.201 120.400 -0.091 0.000 2.280 145 D HA -0.179 4.461 4.640 -0.000 0.000 0.206 145 D C 1.644 177.799 176.300 -0.242 0.000 0.988 145 D CA 0.758 54.715 54.000 -0.071 0.000 0.886 145 D CB -0.145 40.717 40.800 0.103 0.000 0.914 145 D HN 0.081 nan 8.370 nan 0.000 0.473 146 L N -0.150 120.817 121.223 -0.427 0.000 2.034 146 L HA -0.013 4.327 4.340 -0.000 0.000 0.203 146 L C 1.958 178.543 176.870 -0.475 0.000 1.074 146 L CA 1.319 55.811 54.840 -0.580 0.000 0.748 146 L CB -0.408 41.186 42.059 -0.775 0.000 0.905 146 L HN -0.011 nan 8.230 nan 0.000 0.439 147 L N -0.062 120.984 121.223 -0.296 0.000 2.141 147 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 147 L C 2.679 179.410 176.870 -0.232 0.000 1.094 147 L CA 0.968 55.685 54.840 -0.204 0.000 0.763 147 L CB -1.091 40.904 42.059 -0.106 0.000 0.908 147 L HN 0.403 nan 8.230 nan 0.000 0.437 148 A N -0.553 122.128 122.820 -0.231 0.000 2.076 148 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 148 A C 2.112 179.521 177.584 -0.292 0.000 1.160 148 A CA 2.188 54.102 52.037 -0.204 0.000 0.653 148 A CB -0.529 18.384 19.000 -0.145 0.000 0.801 148 A HN 0.434 nan 8.150 nan 0.000 0.455 149 T N -1.526 112.741 114.554 -0.477 0.000 3.555 149 T HA 0.109 4.459 4.350 -0.000 0.000 0.201 149 T C 1.100 175.422 174.700 -0.631 0.000 0.850 149 T CA 0.311 62.002 62.100 -0.681 0.000 1.646 149 T CB -0.435 67.693 68.868 -1.233 0.000 1.774 149 T HN 0.516 nan 8.240 nan 0.000 0.447 150 H N 1.229 119.993 119.070 -0.509 0.000 2.711 150 H HA 0.225 4.781 4.556 -0.000 0.000 0.288 150 H C 1.027 176.192 175.328 -0.273 0.000 1.102 150 H CA 0.302 56.130 56.048 -0.368 0.000 1.212 150 H CB -0.724 28.809 29.762 -0.382 0.000 1.282 150 H HN 0.423 nan 8.280 nan 0.000 0.642 151 G N 0.404 109.079 108.800 -0.209 0.000 4.716 151 G HA2 0.126 4.086 3.960 -0.000 0.000 0.282 151 G HA3 0.126 4.086 3.960 -0.000 0.000 0.282 151 G C -0.270 174.541 174.900 -0.148 0.000 1.173 151 G CA -0.438 44.569 45.100 -0.155 0.000 0.913 151 G HN 0.338 nan 8.290 nan 0.000 0.566 152 N N 0.523 119.127 118.700 -0.159 0.000 2.999 152 N HA 0.136 4.876 4.740 -0.000 0.000 0.244 152 N C -1.158 174.264 175.510 -0.147 0.000 1.106 152 N CA -0.666 52.300 53.050 -0.140 0.000 1.018 152 N CB 1.402 39.811 38.487 -0.131 0.000 1.600 152 N HN 0.019 nan 8.380 nan 0.000 0.621 153 D N 0.000 120.314 120.400 -0.144 0.000 6.856 153 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 153 D CA 0.000 53.909 54.000 -0.152 0.000 0.868 153 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683