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 2c41_1_G DATA FIRST_RESID 5 DATA SEQUENCE TTLKEQVLTT LKREQANAVV MYLNYKKYHW LTYGPLFRDL HLLFEEQGSE DATA SEQUENCE VFAMIDELAE RSLMLDGQPV ADPADYLKVA TVTPSSGQLT VKQMIEEAIA DATA SEQUENCE NHELIITEMH QDAEIATEAG DIGTADLYTR LVQTHQKHRW FLKEFLAKGD DATA SEQUENCE GLVS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.704 174.700 0.006 0.000 1.109 5 T CA 0.000 62.103 62.100 0.005 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 T N 1.793 116.351 114.554 0.006 0.000 2.777 6 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 6 T C 2.008 176.714 174.700 0.010 0.000 1.040 6 T CA 1.813 63.917 62.100 0.007 0.000 1.141 6 T CB -0.331 68.540 68.868 0.006 0.000 0.868 6 T HN 0.394 nan 8.240 nan 0.000 0.444 7 L N 0.736 121.965 121.223 0.011 0.000 2.131 7 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 7 L C 2.463 179.343 176.870 0.018 0.000 1.092 7 L CA 1.462 56.311 54.840 0.015 0.000 0.759 7 L CB -0.515 41.553 42.059 0.015 0.000 0.903 7 L HN 0.131 nan 8.230 nan 0.000 0.435 8 K N 0.008 120.417 120.400 0.014 0.000 2.057 8 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 8 K C 2.053 178.662 176.600 0.015 0.000 1.050 8 K CA 1.545 57.840 56.287 0.013 0.000 0.935 8 K CB -0.158 32.347 32.500 0.008 0.000 0.715 8 K HN 0.520 nan 8.250 nan 0.000 0.439 9 E N 1.380 121.587 120.200 0.012 0.000 2.150 9 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 9 E C 1.810 178.420 176.600 0.018 0.000 0.985 9 E CA 1.045 57.453 56.400 0.012 0.000 0.814 9 E CB -0.082 29.622 29.700 0.008 0.000 0.752 9 E HN 0.317 nan 8.360 nan 0.000 0.466 10 Q N 0.662 120.474 119.800 0.020 0.000 2.084 10 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 10 Q C 2.467 178.490 176.000 0.038 0.000 0.978 10 Q CA 1.841 57.658 55.803 0.024 0.000 0.844 10 Q CB 0.009 28.759 28.738 0.021 0.000 0.898 10 Q HN 0.220 nan 8.270 nan 0.000 0.426 11 V N 1.217 121.158 119.914 0.045 0.000 2.287 11 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 11 V C 2.213 178.349 176.094 0.070 0.000 1.053 11 V CA 1.617 63.959 62.300 0.070 0.000 1.027 11 V CB -0.560 31.297 31.823 0.057 0.000 0.646 11 V HN 0.361 nan 8.190 nan 0.000 0.447 12 L N -0.374 120.874 121.223 0.042 0.000 2.083 12 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 12 L C 2.635 179.530 176.870 0.041 0.000 1.083 12 L CA 1.956 56.817 54.840 0.035 0.000 0.752 12 L CB -1.004 41.066 42.059 0.018 0.000 0.899 12 L HN 0.360 nan 8.230 nan 0.000 0.433 13 T N -1.113 113.463 114.554 0.037 0.000 2.720 13 T HA -0.206 4.143 4.350 -0.000 0.000 0.268 13 T C 1.964 176.693 174.700 0.048 0.000 1.037 13 T CA 1.996 64.116 62.100 0.033 0.000 1.144 13 T CB -0.414 68.467 68.868 0.022 0.000 0.864 13 T HN 0.606 nan 8.240 nan 0.000 0.444 14 T N 1.289 115.883 114.554 0.066 0.000 2.746 14 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 14 T C 2.036 176.826 174.700 0.150 0.000 1.039 14 T CA 0.920 63.070 62.100 0.084 0.000 1.142 14 T CB -0.758 68.168 68.868 0.098 0.000 0.866 14 T HN 0.290 nan 8.240 nan 0.000 0.444 15 L N 0.403 121.729 121.223 0.170 0.000 2.083 15 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 15 L C 3.088 180.023 176.870 0.108 0.000 1.083 15 L CA 1.498 56.434 54.840 0.159 0.000 0.752 15 L CB -0.425 41.682 42.059 0.079 0.000 0.899 15 L HN 0.263 nan 8.230 nan 0.000 0.433 16 K N -0.245 120.200 120.400 0.076 0.000 2.026 16 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 16 K C 2.255 178.902 176.600 0.079 0.000 1.048 16 K CA 1.496 57.821 56.287 0.063 0.000 0.929 16 K CB -0.213 32.307 32.500 0.033 0.000 0.713 16 K HN 0.192 nan 8.250 nan 0.000 0.439 17 R N 1.287 121.827 120.500 0.067 0.000 2.081 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 17 R C 1.902 178.242 176.300 0.068 0.000 1.131 17 R CA 1.454 57.588 56.100 0.057 0.000 0.960 17 R CB 0.050 30.368 30.300 0.029 0.000 0.856 17 R HN 0.143 nan 8.270 nan 0.000 0.436 18 E N 0.598 120.849 120.200 0.085 0.000 2.077 18 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 18 E C 1.917 178.584 176.600 0.112 0.000 0.989 18 E CA 1.130 57.592 56.400 0.104 0.000 0.800 18 E CB -0.202 29.625 29.700 0.212 0.000 0.746 18 E HN 0.527 nan 8.360 nan 0.000 0.452 19 Q N 0.545 120.415 119.800 0.117 0.000 2.050 19 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 19 Q C 2.125 178.199 176.000 0.122 0.000 0.980 19 Q CA 1.650 57.517 55.803 0.106 0.000 0.840 19 Q CB -0.101 28.708 28.738 0.118 0.000 0.898 19 Q HN 0.195 nan 8.270 nan 0.000 0.424 20 A N 1.161 124.091 122.820 0.184 0.000 1.902 20 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 20 A C 1.786 179.427 177.584 0.095 0.000 1.181 20 A CA 1.681 53.863 52.037 0.242 0.000 0.623 20 A CB -0.691 18.464 19.000 0.257 0.000 0.818 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 N N 0.482 119.225 118.700 0.071 0.000 2.149 21 N HA -0.118 4.621 4.740 -0.000 0.000 0.188 21 N C 1.848 177.386 175.510 0.046 0.000 1.019 21 N CA 1.588 54.661 53.050 0.039 0.000 0.857 21 N CB -0.582 37.916 38.487 0.020 0.000 0.997 21 N HN 0.481 nan 8.380 nan 0.000 0.426 22 A N 0.543 123.401 122.820 0.063 0.000 1.902 22 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 22 A C 2.502 180.112 177.584 0.043 0.000 1.181 22 A CA 1.301 53.389 52.037 0.083 0.000 0.623 22 A CB -0.763 18.272 19.000 0.059 0.000 0.818 22 A HN 0.102 nan 8.150 nan 0.000 0.443 23 V N -0.403 119.471 119.914 -0.067 0.000 2.261 23 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 23 V C 2.575 178.639 176.094 -0.049 0.000 1.047 23 V CA 2.076 64.281 62.300 -0.158 0.000 1.015 23 V CB -0.811 30.644 31.823 -0.613 0.000 0.642 23 V HN 0.370 nan 8.190 nan 0.000 0.446 24 V N -0.862 119.018 119.914 -0.057 0.000 2.358 24 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 24 V C 2.347 178.403 176.094 -0.063 0.000 1.047 24 V CA 2.310 64.581 62.300 -0.048 0.000 1.035 24 V CB -0.614 31.193 31.823 -0.027 0.000 0.658 24 V HN 0.505 nan 8.190 nan 0.000 0.452 25 M N -0.607 118.984 119.600 -0.015 0.000 2.117 25 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 25 M C 2.045 178.370 176.300 0.042 0.000 1.065 25 M CA 1.869 57.154 55.300 -0.026 0.000 1.114 25 M CB -0.821 31.822 32.600 0.072 0.000 1.361 25 M HN 0.480 nan 8.290 nan 0.000 0.408 26 Y N 0.115 120.430 120.300 0.025 0.000 2.145 26 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 26 Y C 1.747 177.604 175.900 -0.072 0.000 1.145 26 Y CA 1.995 60.128 58.100 0.055 0.000 1.148 26 Y CB -0.581 37.928 38.460 0.082 0.000 0.981 26 Y HN 0.238 nan 8.280 nan 0.000 0.507 27 L N 0.259 121.319 121.223 -0.271 0.000 2.083 27 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 27 L C 2.180 178.747 176.870 -0.506 0.000 1.083 27 L CA 1.803 56.402 54.840 -0.402 0.000 0.752 27 L CB -0.776 41.188 42.059 -0.159 0.000 0.899 27 L HN 0.352 nan 8.230 nan 0.000 0.433 28 N N -0.900 117.510 118.700 -0.484 0.000 2.069 28 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 28 N C 1.911 176.650 175.510 -1.285 0.000 1.031 28 N CA 1.300 53.867 53.050 -0.805 0.000 0.852 28 N CB -0.187 37.907 38.487 -0.654 0.000 1.018 28 N HN 0.189 nan 8.380 nan 0.000 0.423 29 Y N 1.667 121.468 120.300 -0.832 0.000 2.207 29 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 29 Y C 2.238 177.673 175.900 -0.775 0.000 1.156 29 Y CA 1.089 58.784 58.100 -0.675 0.000 1.182 29 Y CB -0.019 38.242 38.460 -0.331 0.000 0.979 29 Y HN -0.060 nan 8.280 nan 0.000 0.521 30 K N 0.404 120.310 120.400 -0.823 0.000 2.057 30 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 30 K C 2.073 177.939 176.600 -1.224 0.000 1.049 30 K CA 1.349 56.901 56.287 -1.225 0.000 0.931 30 K CB -0.502 31.109 32.500 -1.482 0.000 0.714 30 K HN 0.333 nan 8.250 nan 0.000 0.440 31 K N 0.308 120.230 120.400 -0.796 0.000 2.032 31 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 31 K C 2.094 178.562 176.600 -0.220 0.000 1.048 31 K CA 1.596 57.669 56.287 -0.356 0.000 0.927 31 K CB -0.210 32.087 32.500 -0.338 0.000 0.712 31 K HN -0.005 nan 8.250 nan 0.000 0.441 32 Y N 0.052 120.107 120.300 -0.409 0.000 2.145 32 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 32 Y C 2.523 178.260 175.900 -0.272 0.000 1.145 32 Y CA 1.567 59.293 58.100 -0.624 0.000 1.148 32 Y CB -1.501 36.020 38.460 -1.565 0.000 0.981 32 Y HN 0.392 nan 8.280 nan 0.000 0.507 33 H N -0.756 118.223 119.070 -0.151 0.000 2.319 33 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 33 H C 1.704 177.192 175.328 0.267 0.000 1.097 33 H CA 2.532 58.584 56.048 0.007 0.000 1.285 33 H CB -0.406 29.125 29.762 -0.385 0.000 1.368 33 H HN 0.222 nan 8.280 nan 0.000 0.495 34 W N -0.049 121.353 121.300 0.170 0.000 2.453 34 W HA 0.056 4.716 4.660 -0.000 0.000 0.289 34 W C 1.873 178.507 176.519 0.191 0.000 1.215 34 W CA 0.471 57.903 57.345 0.145 0.000 1.297 34 W CB -0.564 28.960 29.460 0.106 0.000 1.113 34 W HN 0.257 nan 8.180 nan 0.000 0.551 35 L N -0.232 121.234 121.223 0.405 0.000 2.607 35 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 35 L C 1.212 178.338 176.870 0.426 0.000 1.123 35 L CA 0.179 55.225 54.840 0.343 0.000 0.890 35 L CB -0.674 41.543 42.059 0.265 0.000 1.103 35 L HN -0.303 nan 8.230 nan 0.000 0.468 36 T N 0.502 115.320 114.554 0.440 0.000 2.903 36 T HA 0.171 4.521 4.350 -0.000 0.000 0.314 36 T C -0.611 174.445 174.700 0.593 0.000 1.078 36 T CA 0.211 62.577 62.100 0.443 0.000 1.114 36 T CB 0.336 69.468 68.868 0.439 0.000 0.987 36 T HN 0.279 nan 8.240 nan 0.000 0.548 37 Y N -0.279 120.219 120.300 0.329 0.000 2.689 37 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 37 Y C -0.083 175.932 175.900 0.191 0.000 1.208 37 Y CA -0.600 57.638 58.100 0.229 0.000 1.055 37 Y CB 0.596 39.113 38.460 0.096 0.000 1.304 37 Y HN 1.129 nan 8.280 nan 0.000 0.455 38 G N 0.384 109.336 108.800 0.253 0.000 2.631 38 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.504 38 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.504 38 G C -2.571 172.407 174.900 0.130 0.000 1.306 38 G CA -0.534 44.653 45.100 0.144 0.000 0.897 38 G HN 0.655 nan 8.290 nan 0.000 0.520 39 P HA 0.087 nan 4.420 nan 0.000 0.228 39 P C 1.495 178.852 177.300 0.095 0.000 1.151 39 P CA 0.829 63.980 63.100 0.086 0.000 0.770 39 P CB -0.014 31.721 31.700 0.058 0.000 0.786 40 L N -2.989 118.288 121.223 0.091 0.000 2.653 40 L HA 0.181 4.521 4.340 -0.000 0.000 0.231 40 L C 1.727 178.645 176.870 0.080 0.000 1.153 40 L CA -0.276 54.611 54.840 0.078 0.000 0.933 40 L CB -0.614 41.483 42.059 0.063 0.000 1.175 40 L HN -0.091 nan 8.230 nan 0.000 0.473 41 F N 1.749 121.706 119.950 0.012 0.000 2.043 41 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 41 F C 2.759 178.584 175.800 0.043 0.000 1.121 41 F CA 2.012 60.025 58.000 0.021 0.000 1.199 41 F CB -0.119 38.886 39.000 0.009 0.000 0.968 41 F HN 0.011 nan 8.300 nan 0.000 0.478 42 R N 0.092 120.549 120.500 -0.072 0.000 2.073 42 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 42 R C 2.136 178.352 176.300 -0.140 0.000 1.134 42 R CA 2.118 58.131 56.100 -0.145 0.000 0.952 42 R CB -0.871 29.454 30.300 0.042 0.000 0.850 42 R HN 0.367 nan 8.270 nan 0.000 0.433 43 D N 0.214 120.571 120.400 -0.072 0.000 2.104 43 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 43 D C 1.996 178.199 176.300 -0.162 0.000 0.994 43 D CA 1.346 55.314 54.000 -0.052 0.000 0.830 43 D CB -0.064 40.755 40.800 0.033 0.000 0.959 43 D HN 0.262 nan 8.370 nan 0.000 0.452 44 L N -0.946 120.121 121.223 -0.260 0.000 2.109 44 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 44 L C 2.372 178.970 176.870 -0.454 0.000 1.086 44 L CA 0.847 55.364 54.840 -0.540 0.000 0.760 44 L CB -0.453 41.309 42.059 -0.496 0.000 0.910 44 L HN 0.202 nan 8.230 nan 0.000 0.437 45 H N 0.475 119.276 119.070 -0.447 0.000 2.319 45 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 45 H C 2.137 177.435 175.328 -0.051 0.000 1.097 45 H CA 1.981 57.819 56.048 -0.350 0.000 1.285 45 H CB -0.072 29.144 29.762 -0.910 0.000 1.368 45 H HN 0.147 nan 8.280 nan 0.000 0.495 46 L N -0.825 120.319 121.223 -0.131 0.000 2.027 46 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 46 L C 2.535 179.290 176.870 -0.192 0.000 1.074 46 L CA 1.013 55.776 54.840 -0.129 0.000 0.745 46 L CB -0.500 41.515 42.059 -0.074 0.000 0.898 46 L HN 0.293 nan 8.230 nan 0.000 0.433 47 L N -0.246 120.812 121.223 -0.275 0.000 1.990 47 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 47 L C 2.338 178.999 176.870 -0.348 0.000 1.072 47 L CA 2.033 56.659 54.840 -0.357 0.000 0.755 47 L CB -0.565 41.159 42.059 -0.557 0.000 0.889 47 L HN 0.048 nan 8.230 nan 0.000 0.432 48 F N -0.706 119.159 119.950 -0.143 0.000 2.186 48 F HA -0.179 4.347 4.527 -0.000 0.000 0.299 48 F C 2.529 178.122 175.800 -0.345 0.000 1.090 48 F CA 0.859 58.798 58.000 -0.100 0.000 1.307 48 F CB -0.241 38.828 39.000 0.114 0.000 1.019 48 F HN 0.203 nan 8.300 nan 0.000 0.489 49 E N 0.946 121.015 120.200 -0.219 0.000 2.072 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 49 E C 1.827 178.211 176.600 -0.360 0.000 0.985 49 E CA 1.517 57.631 56.400 -0.476 0.000 0.801 49 E CB -0.113 29.233 29.700 -0.589 0.000 0.750 49 E HN 0.393 nan 8.360 nan 0.000 0.452 50 E N -0.073 119.940 120.200 -0.312 0.000 2.031 50 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 50 E C 2.289 178.662 176.600 -0.379 0.000 0.994 50 E CA 1.371 57.600 56.400 -0.285 0.000 0.800 50 E CB -0.098 29.457 29.700 -0.241 0.000 0.752 50 E HN 0.367 nan 8.360 nan 0.000 0.447 51 Q N -0.129 119.307 119.800 -0.607 0.000 2.079 51 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 51 Q C 2.416 177.831 176.000 -0.976 0.000 0.974 51 Q CA 1.131 56.312 55.803 -1.035 0.000 0.840 51 Q CB -0.230 27.677 28.738 -1.384 0.000 0.898 51 Q HN 0.335 nan 8.270 nan 0.000 0.430 52 G N 0.809 109.000 108.800 -1.014 0.000 2.469 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 52 G C 1.547 176.454 174.900 0.012 0.000 1.150 52 G CA 1.112 45.952 45.100 -0.433 0.000 0.763 52 G HN 0.254 nan 8.290 nan 0.000 0.561 53 S N 0.328 115.967 115.700 -0.101 0.000 2.383 53 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 53 S C 2.165 176.790 174.600 0.042 0.000 1.026 53 S CA 1.292 59.475 58.200 -0.029 0.000 0.981 53 S CB -0.151 62.980 63.200 -0.115 0.000 0.818 53 S HN 0.593 nan 8.310 nan 0.000 0.472 54 E N 0.520 120.720 120.200 -0.001 0.000 2.072 54 E HA -0.074 4.275 4.350 -0.000 0.000 0.190 54 E C 2.093 178.744 176.600 0.084 0.000 0.982 54 E CA 0.979 57.411 56.400 0.052 0.000 0.803 54 E CB -0.152 29.611 29.700 0.104 0.000 0.755 54 E HN 0.264 nan 8.360 nan 0.000 0.453 55 V N 1.311 121.313 119.914 0.147 0.000 2.343 55 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 55 V C 2.028 178.185 176.094 0.105 0.000 1.051 55 V CA 1.779 64.183 62.300 0.174 0.000 1.036 55 V CB -0.554 31.464 31.823 0.326 0.000 0.654 55 V HN 0.252 nan 8.190 nan 0.000 0.451 56 F N 1.792 121.695 119.950 -0.079 0.000 2.091 56 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 56 F C 2.309 177.976 175.800 -0.221 0.000 1.103 56 F CA 1.830 59.618 58.000 -0.353 0.000 1.228 56 F CB -0.486 38.129 39.000 -0.643 0.000 0.984 56 F HN 0.085 nan 8.300 nan 0.000 0.477 57 A N 0.513 123.297 122.820 -0.061 0.000 2.024 57 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 57 A C 2.194 179.666 177.584 -0.186 0.000 1.164 57 A CA 1.924 53.888 52.037 -0.121 0.000 0.643 57 A CB -0.864 18.140 19.000 0.006 0.000 0.806 57 A HN 0.591 nan 8.150 nan 0.000 0.451 58 M N -0.872 118.648 119.600 -0.134 0.000 2.394 58 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 58 M C 1.861 178.085 176.300 -0.127 0.000 1.073 58 M CA 0.981 56.233 55.300 -0.080 0.000 1.111 58 M CB -0.548 32.066 32.600 0.022 0.000 1.401 58 M HN 0.381 nan 8.290 nan 0.000 0.448 59 I N 0.735 121.155 120.570 -0.251 0.000 2.127 59 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 59 I C 2.104 178.101 176.117 -0.200 0.000 1.075 59 I CA 1.735 62.884 61.300 -0.252 0.000 1.334 59 I CB -0.504 37.239 38.000 -0.429 0.000 1.040 59 I HN 0.279 nan 8.210 nan 0.000 0.405 60 D N 0.517 120.759 120.400 -0.264 0.000 2.144 60 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 60 D C 2.125 178.359 176.300 -0.110 0.000 0.978 60 D CA 1.150 55.048 54.000 -0.170 0.000 0.833 60 D CB 0.090 40.783 40.800 -0.179 0.000 0.961 60 D HN 0.292 nan 8.370 nan 0.000 0.470 61 E N -0.257 119.877 120.200 -0.110 0.000 2.058 61 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 61 E C 2.319 178.874 176.600 -0.075 0.000 0.997 61 E CA 0.749 57.099 56.400 -0.083 0.000 0.801 61 E CB -0.103 29.551 29.700 -0.077 0.000 0.746 61 E HN 0.397 nan 8.360 nan 0.000 0.450 62 L N 0.411 121.598 121.223 -0.060 0.000 2.109 62 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 62 L C 2.561 179.418 176.870 -0.022 0.000 1.086 62 L CA 0.796 55.615 54.840 -0.036 0.000 0.760 62 L CB -0.365 41.706 42.059 0.019 0.000 0.910 62 L HN 0.104 nan 8.230 nan 0.000 0.437 63 A N 0.033 122.840 122.820 -0.021 0.000 1.877 63 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 63 A C 2.163 179.735 177.584 -0.020 0.000 1.186 63 A CA 1.543 53.576 52.037 -0.006 0.000 0.620 63 A CB -0.404 18.594 19.000 -0.003 0.000 0.822 63 A HN 0.427 nan 8.150 nan 0.000 0.443 64 E N -1.027 119.151 120.200 -0.036 0.000 2.274 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 64 E C 2.149 178.725 176.600 -0.041 0.000 0.996 64 E CA 0.719 57.097 56.400 -0.036 0.000 0.840 64 E CB -0.081 29.595 29.700 -0.040 0.000 0.772 64 E HN 0.452 nan 8.360 nan 0.000 0.491 65 R N 1.128 121.596 120.500 -0.053 0.000 2.091 65 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 65 R C 2.226 178.498 176.300 -0.046 0.000 1.136 65 R CA 1.674 57.735 56.100 -0.066 0.000 0.959 65 R CB -0.513 29.722 30.300 -0.108 0.000 0.856 65 R HN -0.068 nan 8.270 nan 0.000 0.437 66 S N 0.307 115.988 115.700 -0.030 0.000 2.359 66 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 66 S C 1.604 176.194 174.600 -0.017 0.000 1.035 66 S CA 1.222 59.412 58.200 -0.016 0.000 1.018 66 S CB -0.269 62.928 63.200 -0.004 0.000 0.876 66 S HN 0.181 nan 8.310 nan 0.000 0.448 67 L N 1.087 122.299 121.223 -0.018 0.000 2.083 67 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 67 L C 2.188 179.046 176.870 -0.019 0.000 1.083 67 L CA 1.629 56.459 54.840 -0.017 0.000 0.752 67 L CB -1.317 40.732 42.059 -0.017 0.000 0.899 67 L HN 0.407 nan 8.230 nan 0.000 0.433 68 M N -1.225 118.361 119.600 -0.024 0.000 2.460 68 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 68 M C 1.363 177.649 176.300 -0.023 0.000 1.071 68 M CA 1.087 56.371 55.300 -0.025 0.000 1.096 68 M CB -0.041 32.539 32.600 -0.033 0.000 1.408 68 M HN 0.132 nan 8.290 nan 0.000 0.463 69 L N -0.356 120.854 121.223 -0.021 0.000 2.741 69 L HA 0.108 4.448 4.340 -0.000 0.000 0.237 69 L C -0.277 176.586 176.870 -0.011 0.000 1.178 69 L CA -0.326 54.504 54.840 -0.016 0.000 0.973 69 L CB -0.062 41.987 42.059 -0.016 0.000 1.255 69 L HN 0.214 nan 8.230 nan 0.000 0.498 70 D N -0.192 120.201 120.400 -0.011 0.000 3.041 70 D HA -0.143 4.497 4.640 -0.000 0.000 0.220 70 D C 0.640 176.935 176.300 -0.008 0.000 1.157 70 D CA 1.176 55.171 54.000 -0.009 0.000 0.876 70 D CB -1.112 39.684 40.800 -0.007 0.000 1.107 70 D HN 0.523 nan 8.370 nan 0.000 0.422 71 G N -1.028 107.767 108.800 -0.008 0.000 2.971 71 G HA2 0.668 4.628 3.960 -0.000 0.000 0.235 71 G HA3 0.668 4.628 3.960 -0.000 0.000 0.235 71 G C -0.538 174.357 174.900 -0.008 0.000 1.351 71 G CA -0.453 44.643 45.100 -0.006 0.000 1.039 71 G HN 0.029 nan 8.290 nan 0.000 0.563 72 Q N 0.144 119.939 119.800 -0.008 0.000 2.372 72 Q HA 0.373 4.713 4.340 -0.000 0.000 0.273 72 Q C -2.506 173.488 176.000 -0.010 0.000 1.078 72 Q CA -1.623 54.173 55.803 -0.011 0.000 0.806 72 Q CB 3.236 31.965 28.738 -0.015 0.000 1.332 72 Q HN 0.372 nan 8.270 nan 0.000 0.435 73 P HA 0.115 nan 4.420 nan 0.000 0.277 73 P C -0.360 176.926 177.300 -0.024 0.000 1.271 73 P CA -0.414 62.686 63.100 -0.001 0.000 0.795 73 P CB 0.671 32.378 31.700 0.011 0.000 1.101 74 V N 0.303 120.201 119.914 -0.027 0.000 2.673 74 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 74 V C 1.380 177.373 176.094 -0.168 0.000 1.046 74 V CA 1.417 63.635 62.300 -0.136 0.000 1.126 74 V CB -0.095 31.622 31.823 -0.176 0.000 0.934 74 V HN 0.896 nan 8.190 nan 0.000 0.487 75 A N 2.943 125.618 122.820 -0.242 0.000 1.857 75 A HA 0.266 4.586 4.320 -0.000 0.000 0.198 75 A C 0.486 177.965 177.584 -0.175 0.000 1.775 75 A CA -0.198 51.752 52.037 -0.145 0.000 1.281 75 A CB 0.026 18.991 19.000 -0.058 0.000 1.355 75 A HN 0.665 nan 8.150 nan 0.000 0.417 76 D N 1.897 122.176 120.400 -0.200 0.000 2.401 76 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 76 D C -1.732 174.439 176.300 -0.215 0.000 1.192 76 D CA -1.273 52.640 54.000 -0.146 0.000 0.885 76 D CB 1.056 41.789 40.800 -0.112 0.000 1.147 76 D HN 0.070 nan 8.370 nan 0.000 0.478 77 P HA -0.189 nan 4.420 nan 0.000 0.217 77 P C 1.009 178.346 177.300 0.061 0.000 1.148 77 P CA 1.255 64.409 63.100 0.091 0.000 0.828 77 P CB 0.249 32.040 31.700 0.151 0.000 0.783 78 A N -0.586 122.234 122.820 -0.000 0.000 2.121 78 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 78 A C 1.800 179.369 177.584 -0.025 0.000 1.154 78 A CA 1.703 53.743 52.037 0.005 0.000 0.679 78 A CB -1.046 17.952 19.000 -0.004 0.000 0.795 78 A HN 0.091 nan 8.150 nan 0.000 0.458 79 D N -1.636 118.692 120.400 -0.120 0.000 2.249 79 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 79 D C 1.352 177.591 176.300 -0.101 0.000 0.962 79 D CA 0.757 54.670 54.000 -0.144 0.000 0.860 79 D CB -0.282 40.382 40.800 -0.226 0.000 0.955 79 D HN 0.541 nan 8.370 nan 0.000 0.505 80 Y N 0.960 121.270 120.300 0.015 0.000 2.128 80 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 80 Y C 2.329 178.238 175.900 0.014 0.000 1.154 80 Y CA 0.821 58.931 58.100 0.017 0.000 1.149 80 Y CB -0.629 37.846 38.460 0.025 0.000 0.976 80 Y HN -0.026 nan 8.280 nan 0.000 0.505 81 L N -0.346 120.978 121.223 0.168 0.000 2.376 81 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 81 L C 1.926 178.830 176.870 0.058 0.000 1.133 81 L CA 0.984 55.881 54.840 0.095 0.000 0.816 81 L CB -0.354 41.749 42.059 0.074 0.000 0.933 81 L HN 0.216 nan 8.230 nan 0.000 0.449 82 K N -0.707 119.719 120.400 0.044 0.000 2.228 82 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 82 K C 1.918 178.531 176.600 0.023 0.000 1.051 82 K CA 0.825 57.125 56.287 0.022 0.000 0.960 82 K CB 0.137 32.639 32.500 0.003 0.000 0.743 82 K HN 0.141 nan 8.250 nan 0.000 0.458 83 V N 0.556 120.492 119.914 0.036 0.000 3.085 83 V HA 0.263 4.383 4.120 -0.000 0.000 0.245 83 V C 0.399 176.523 176.094 0.049 0.000 1.114 83 V CA 0.103 62.424 62.300 0.036 0.000 1.108 83 V CB 0.250 32.090 31.823 0.029 0.000 0.798 83 V HN 0.173 nan 8.190 nan 0.000 0.471 84 A N 0.626 123.488 122.820 0.070 0.000 2.498 84 A HA 0.372 4.692 4.320 -0.000 0.000 0.239 84 A C 1.284 178.886 177.584 0.030 0.000 1.068 84 A CA 0.726 52.797 52.037 0.058 0.000 0.766 84 A CB 0.211 19.251 19.000 0.067 0.000 1.003 84 A HN 0.726 nan 8.150 nan 0.000 0.497 85 T N -0.469 114.095 114.554 0.017 0.000 3.014 85 T HA 0.234 4.583 4.350 -0.000 0.000 0.250 85 T C 0.686 175.384 174.700 -0.003 0.000 1.060 85 T CA 0.546 62.649 62.100 0.005 0.000 1.040 85 T CB -1.140 67.727 68.868 -0.003 0.000 0.971 85 T HN 1.191 nan 8.240 nan 0.000 0.497 86 V N 1.363 121.273 119.914 -0.007 0.000 2.963 86 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 86 V C 0.139 176.224 176.094 -0.015 0.000 1.077 86 V CA -0.673 61.616 62.300 -0.019 0.000 1.124 86 V CB 0.164 31.966 31.823 -0.035 0.000 0.987 86 V HN 0.236 nan 8.190 nan 0.000 0.487 87 T N 6.560 121.103 114.554 -0.019 0.000 2.752 87 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 87 T C -2.191 172.494 174.700 -0.025 0.000 0.923 87 T CA -0.376 61.716 62.100 -0.013 0.000 1.112 87 T CB 0.578 69.442 68.868 -0.006 0.000 0.884 87 T HN 0.828 nan 8.240 nan 0.000 0.525 88 P HA 0.124 nan 4.420 nan 0.000 0.271 88 P C -0.047 177.234 177.300 -0.031 0.000 1.216 88 P CA -0.321 62.757 63.100 -0.036 0.000 0.771 88 P CB 0.677 32.368 31.700 -0.016 0.000 0.864 89 S N 2.134 117.800 115.700 -0.056 0.000 2.549 89 S HA 0.240 4.710 4.470 -0.000 0.000 0.283 89 S C 0.116 174.714 174.600 -0.005 0.000 1.320 89 S CA 0.040 58.228 58.200 -0.020 0.000 1.058 89 S CB -0.395 62.779 63.200 -0.043 0.000 0.882 89 S HN 0.509 nan 8.310 nan 0.000 0.498 90 S N 3.093 118.803 115.700 0.017 0.000 2.557 90 S HA 0.725 5.195 4.470 -0.000 0.000 0.291 90 S C -0.051 174.566 174.600 0.027 0.000 1.116 90 S CA 0.430 58.641 58.200 0.018 0.000 0.992 90 S CB 0.493 63.702 63.200 0.014 0.000 1.028 90 S HN 1.739 nan 8.310 nan 0.000 0.484 91 G N 3.733 112.550 108.800 0.028 0.000 2.796 91 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.571 91 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.571 91 G C -1.195 173.729 174.900 0.041 0.000 1.370 91 G CA -0.817 44.301 45.100 0.029 0.000 0.856 91 G HN 0.770 nan 8.290 nan 0.000 0.538 92 Q N -0.473 119.348 119.800 0.035 0.000 2.313 92 Q HA 0.540 4.880 4.340 -0.000 0.000 0.266 92 Q C 0.429 176.463 176.000 0.057 0.000 0.989 92 Q CA 0.381 56.209 55.803 0.042 0.000 0.890 92 Q CB 1.069 29.818 28.738 0.018 0.000 1.200 92 Q HN 0.513 nan 8.270 nan 0.000 0.396 93 L N 1.278 122.555 121.223 0.089 0.000 2.370 93 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 93 L C 0.642 177.614 176.870 0.170 0.000 1.002 93 L CA -1.010 53.887 54.840 0.094 0.000 0.818 93 L CB 2.075 44.174 42.059 0.066 0.000 1.325 93 L HN 0.631 nan 8.230 nan 0.000 0.418 94 T N -1.620 113.026 114.554 0.153 0.000 2.813 94 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 94 T C 1.260 176.005 174.700 0.075 0.000 1.036 94 T CA -0.724 61.507 62.100 0.219 0.000 1.044 94 T CB 1.225 70.178 68.868 0.142 0.000 0.993 94 T HN 0.256 nan 8.240 nan 0.000 0.535 95 V N 1.555 121.424 119.914 -0.076 0.000 2.332 95 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 95 V C 2.865 178.907 176.094 -0.086 0.000 1.055 95 V CA 2.283 64.501 62.300 -0.137 0.000 1.038 95 V CB -1.036 30.629 31.823 -0.262 0.000 0.651 95 V HN 1.035 nan 8.190 nan 0.000 0.450 96 K N -0.146 120.222 120.400 -0.053 0.000 2.044 96 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 96 K C 2.276 178.849 176.600 -0.045 0.000 1.049 96 K CA 2.120 58.391 56.287 -0.026 0.000 0.927 96 K CB -0.198 32.303 32.500 0.001 0.000 0.713 96 K HN 0.534 nan 8.250 nan 0.000 0.443 97 Q N -0.113 119.661 119.800 -0.042 0.000 2.084 97 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 97 Q C 2.225 178.135 176.000 -0.151 0.000 0.978 97 Q CA 2.006 57.775 55.803 -0.056 0.000 0.844 97 Q CB -0.097 28.632 28.738 -0.015 0.000 0.898 97 Q HN 0.416 nan 8.270 nan 0.000 0.426 98 M N -0.029 119.419 119.600 -0.253 0.000 2.080 98 M HA -0.205 4.274 4.480 -0.000 0.000 0.260 98 M C 2.132 178.021 176.300 -0.686 0.000 1.068 98 M CA 1.528 56.427 55.300 -0.668 0.000 1.109 98 M CB -0.353 31.746 32.600 -0.835 0.000 1.342 98 M HN 0.219 nan 8.290 nan 0.000 0.405 99 I N -0.064 120.311 120.570 -0.324 0.000 2.226 99 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 99 I C 2.224 178.294 176.117 -0.078 0.000 1.100 99 I CA 1.423 62.641 61.300 -0.137 0.000 1.374 99 I CB -0.452 37.533 38.000 -0.025 0.000 1.057 99 I HN 0.342 nan 8.210 nan 0.000 0.413 100 E N 0.521 120.680 120.200 -0.070 0.000 2.077 100 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 100 E C 2.076 178.659 176.600 -0.028 0.000 0.989 100 E CA 1.380 57.767 56.400 -0.021 0.000 0.800 100 E CB -0.117 29.575 29.700 -0.013 0.000 0.746 100 E HN 0.464 nan 8.360 nan 0.000 0.452 101 E N 0.679 120.829 120.200 -0.083 0.000 2.058 101 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 101 E C 2.059 178.634 176.600 -0.043 0.000 0.997 101 E CA 1.091 57.456 56.400 -0.058 0.000 0.801 101 E CB -0.085 29.576 29.700 -0.065 0.000 0.746 101 E HN 0.227 nan 8.360 nan 0.000 0.450 102 A N 1.039 123.795 122.820 -0.106 0.000 1.883 102 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 102 A C 2.193 179.863 177.584 0.143 0.000 1.186 102 A CA 1.671 53.686 52.037 -0.037 0.000 0.624 102 A CB -0.764 18.196 19.000 -0.067 0.000 0.822 102 A HN 0.360 nan 8.150 nan 0.000 0.444 103 I N -0.224 120.444 120.570 0.164 0.000 2.163 103 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 103 I C 2.998 179.217 176.117 0.169 0.000 1.085 103 I CA 1.218 62.647 61.300 0.215 0.000 1.347 103 I CB -0.392 37.698 38.000 0.150 0.000 1.044 103 I HN 0.368 nan 8.210 nan 0.000 0.408 104 A N 0.775 123.650 122.820 0.091 0.000 1.883 104 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 104 A C 2.055 179.671 177.584 0.054 0.000 1.186 104 A CA 2.399 54.473 52.037 0.063 0.000 0.624 104 A CB -1.130 17.890 19.000 0.033 0.000 0.822 104 A HN 0.517 nan 8.150 nan 0.000 0.444 105 N N -1.431 117.283 118.700 0.024 0.000 2.120 105 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 105 N C 1.797 177.305 175.510 -0.003 0.000 1.024 105 N CA 1.131 54.166 53.050 -0.025 0.000 0.852 105 N CB -0.281 38.149 38.487 -0.095 0.000 1.003 105 N HN 0.542 nan 8.380 nan 0.000 0.424 106 H N 1.128 120.260 119.070 0.104 0.000 2.352 106 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 106 H C 1.709 177.087 175.328 0.084 0.000 1.097 106 H CA 1.187 57.331 56.048 0.160 0.000 1.311 106 H CB 0.002 29.929 29.762 0.274 0.000 1.377 106 H HN 0.431 nan 8.280 nan 0.000 0.504 107 E N 0.450 120.771 120.200 0.202 0.000 2.077 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 107 E C 2.421 179.059 176.600 0.062 0.000 0.989 107 E CA 0.525 56.997 56.400 0.121 0.000 0.800 107 E CB -0.120 29.639 29.700 0.099 0.000 0.746 107 E HN 0.278 nan 8.360 nan 0.000 0.452 108 L N 1.053 122.299 121.223 0.038 0.000 2.012 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 108 L C 2.278 179.132 176.870 -0.026 0.000 1.073 108 L CA 1.348 56.190 54.840 0.002 0.000 0.748 108 L CB -0.137 41.918 42.059 -0.007 0.000 0.891 108 L HN 0.129 nan 8.230 nan 0.000 0.431 109 I N -0.236 120.298 120.570 -0.061 0.000 2.226 109 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 109 I C 2.423 178.467 176.117 -0.122 0.000 1.100 109 I CA 1.605 62.809 61.300 -0.160 0.000 1.374 109 I CB -0.280 37.491 38.000 -0.382 0.000 1.057 109 I HN 0.280 nan 8.210 nan 0.000 0.413 110 I N 0.321 120.876 120.570 -0.024 0.000 2.163 110 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 110 I C 2.579 178.802 176.117 0.176 0.000 1.085 110 I CA 1.706 63.071 61.300 0.107 0.000 1.347 110 I CB -0.582 37.517 38.000 0.164 0.000 1.044 110 I HN 0.224 nan 8.210 nan 0.000 0.408 111 T N 0.079 114.678 114.554 0.075 0.000 2.684 111 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 111 T C 1.771 176.489 174.700 0.030 0.000 1.036 111 T CA 1.585 63.711 62.100 0.043 0.000 1.148 111 T CB -0.308 68.562 68.868 0.003 0.000 0.863 111 T HN 0.421 nan 8.240 nan 0.000 0.436 112 E N 0.578 120.761 120.200 -0.028 0.000 2.077 112 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 112 E C 2.289 178.778 176.600 -0.184 0.000 0.989 112 E CA 0.999 57.343 56.400 -0.093 0.000 0.800 112 E CB -0.218 29.418 29.700 -0.106 0.000 0.746 112 E HN 0.492 nan 8.360 nan 0.000 0.452 113 M N -0.220 119.266 119.600 -0.189 0.000 2.159 113 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 113 M C 1.964 178.101 176.300 -0.271 0.000 1.063 113 M CA 1.395 56.494 55.300 -0.334 0.000 1.110 113 M CB -0.330 32.157 32.600 -0.187 0.000 1.374 113 M HN 0.180 nan 8.290 nan 0.000 0.411 114 H N -0.097 118.907 119.070 -0.109 0.000 2.321 114 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 114 H C 2.150 177.434 175.328 -0.073 0.000 1.087 114 H CA 1.675 57.688 56.048 -0.058 0.000 1.319 114 H CB -0.117 29.628 29.762 -0.029 0.000 1.379 114 H HN 0.404 nan 8.280 nan 0.000 0.501 115 Q N 0.122 119.936 119.800 0.024 0.000 2.061 115 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 115 Q C 1.491 177.447 176.000 -0.075 0.000 0.984 115 Q CA 1.549 57.338 55.803 -0.023 0.000 0.846 115 Q CB 0.098 28.815 28.738 -0.035 0.000 0.902 115 Q HN 0.538 nan 8.270 nan 0.000 0.421 116 D N 0.154 120.431 120.400 -0.206 0.000 2.183 116 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 116 D C 1.715 177.964 176.300 -0.086 0.000 0.969 116 D CA 1.119 54.951 54.000 -0.280 0.000 0.842 116 D CB -0.166 40.174 40.800 -0.766 0.000 0.957 116 D HN 0.255 nan 8.370 nan 0.000 0.484 117 A N 0.960 123.743 122.820 -0.062 0.000 1.902 117 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 117 A C 2.143 179.775 177.584 0.082 0.000 1.181 117 A CA 1.729 53.847 52.037 0.134 0.000 0.623 117 A CB -0.429 18.611 19.000 0.066 0.000 0.818 117 A HN 0.112 nan 8.150 nan 0.000 0.443 118 E N 0.461 120.684 120.200 0.040 0.000 2.077 118 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 118 E C 1.691 178.314 176.600 0.038 0.000 0.989 118 E CA 1.487 57.909 56.400 0.038 0.000 0.800 118 E CB -0.439 29.280 29.700 0.031 0.000 0.746 118 E HN 0.636 nan 8.360 nan 0.000 0.452 119 I N 0.378 120.969 120.570 0.035 0.000 2.163 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 119 I C 2.395 178.547 176.117 0.058 0.000 1.085 119 I CA 1.191 62.514 61.300 0.040 0.000 1.347 119 I CB -0.485 37.534 38.000 0.033 0.000 1.044 119 I HN 0.200 nan 8.210 nan 0.000 0.408 120 A N 0.270 123.147 122.820 0.094 0.000 1.908 120 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 120 A C 2.388 180.004 177.584 0.054 0.000 1.181 120 A CA 2.526 54.617 52.037 0.089 0.000 0.627 120 A CB -1.128 17.952 19.000 0.133 0.000 0.818 120 A HN 0.391 nan 8.150 nan 0.000 0.445 121 T N 0.061 114.646 114.554 0.053 0.000 2.708 121 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 121 T C 1.735 176.451 174.700 0.027 0.000 1.037 121 T CA 1.678 63.799 62.100 0.035 0.000 1.146 121 T CB -0.313 68.576 68.868 0.035 0.000 0.865 121 T HN 0.666 nan 8.240 nan 0.000 0.435 122 E N 1.092 121.309 120.200 0.028 0.000 2.160 122 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 122 E C 2.246 178.857 176.600 0.019 0.000 0.991 122 E CA 0.998 57.411 56.400 0.021 0.000 0.810 122 E CB -0.158 29.555 29.700 0.021 0.000 0.742 122 E HN 0.466 nan 8.360 nan 0.000 0.466 123 A N 0.242 123.075 122.820 0.023 0.000 2.235 123 A HA 0.213 4.533 4.320 -0.000 0.000 0.208 123 A C 1.780 179.372 177.584 0.014 0.000 1.172 123 A CA 0.812 52.861 52.037 0.019 0.000 0.786 123 A CB -0.345 18.669 19.000 0.023 0.000 0.804 123 A HN 0.339 nan 8.150 nan 0.000 0.479 124 G N -0.317 108.491 108.800 0.014 0.000 2.148 124 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 124 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 124 G C 0.075 174.979 174.900 0.006 0.000 0.981 124 G CA 0.429 45.534 45.100 0.009 0.000 0.670 124 G HN 0.563 nan 8.290 nan 0.000 0.528 125 D N 0.945 121.350 120.400 0.009 0.000 2.558 125 D HA 0.320 4.959 4.640 -0.000 0.000 0.221 125 D C 2.162 178.460 176.300 -0.004 0.000 1.143 125 D CA -0.183 53.817 54.000 0.000 0.000 1.010 125 D CB -0.641 40.161 40.800 0.003 0.000 1.068 125 D HN 0.551 nan 8.370 nan 0.000 0.511 126 I N -0.280 120.286 120.570 -0.007 0.000 2.361 126 I HA 0.001 4.171 4.170 -0.000 0.000 0.251 126 I C 1.907 178.010 176.117 -0.023 0.000 1.133 126 I CA 0.982 62.278 61.300 -0.008 0.000 1.413 126 I CB -0.345 37.651 38.000 -0.006 0.000 1.073 126 I HN 0.202 nan 8.210 nan 0.000 0.424 127 G N 1.249 110.028 108.800 -0.035 0.000 2.421 127 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 127 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 127 G C 1.562 176.405 174.900 -0.095 0.000 1.171 127 G CA 1.480 46.546 45.100 -0.056 0.000 0.775 127 G HN 0.427 nan 8.290 nan 0.000 0.543 128 T N 1.706 116.195 114.554 -0.108 0.000 2.777 128 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 128 T C 2.819 177.402 174.700 -0.196 0.000 1.040 128 T CA 1.407 63.380 62.100 -0.211 0.000 1.141 128 T CB -0.383 68.389 68.868 -0.161 0.000 0.868 128 T HN 0.369 nan 8.240 nan 0.000 0.444 129 A N 1.709 124.511 122.820 -0.031 0.000 1.908 129 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 129 A C 2.080 179.675 177.584 0.018 0.000 1.181 129 A CA 2.274 54.344 52.037 0.055 0.000 0.627 129 A CB -0.940 18.088 19.000 0.046 0.000 0.818 129 A HN 0.565 nan 8.150 nan 0.000 0.445 130 D N -0.992 119.391 120.400 -0.028 0.000 2.117 130 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 130 D C 1.776 178.047 176.300 -0.050 0.000 0.987 130 D CA 1.229 55.211 54.000 -0.030 0.000 0.829 130 D CB -0.152 40.627 40.800 -0.035 0.000 0.961 130 D HN 0.241 nan 8.370 nan 0.000 0.460 131 L N -0.176 120.975 121.223 -0.121 0.000 1.989 131 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 131 L C 1.920 178.739 176.870 -0.085 0.000 1.071 131 L CA 1.786 56.531 54.840 -0.160 0.000 0.749 131 L CB -1.114 40.763 42.059 -0.302 0.000 0.890 131 L HN 0.278 nan 8.230 nan 0.000 0.431 132 Y N -0.797 119.487 120.300 -0.027 0.000 2.224 132 Y HA -0.262 4.287 4.550 -0.000 0.000 0.289 132 Y C 2.474 178.333 175.900 -0.068 0.000 1.146 132 Y CA 1.326 59.402 58.100 -0.041 0.000 1.182 132 Y CB -0.622 37.807 38.460 -0.052 0.000 0.983 132 Y HN 0.229 nan 8.280 nan 0.000 0.524 133 T N -0.155 114.448 114.554 0.082 0.000 2.746 133 T HA -0.215 4.134 4.350 -0.000 0.000 0.267 133 T C 1.841 176.544 174.700 0.004 0.000 1.039 133 T CA 1.568 63.669 62.100 0.003 0.000 1.142 133 T CB -0.245 68.624 68.868 0.001 0.000 0.866 133 T HN 0.316 nan 8.240 nan 0.000 0.444 134 R N 0.668 121.175 120.500 0.011 0.000 2.057 134 R HA 0.068 4.408 4.340 -0.000 0.000 0.229 134 R C 2.373 178.685 176.300 0.020 0.000 1.136 134 R CA 1.073 57.176 56.100 0.005 0.000 0.952 134 R CB -0.423 29.872 30.300 -0.009 0.000 0.848 134 R HN 0.325 nan 8.270 nan 0.000 0.430 135 L N 0.413 121.667 121.223 0.051 0.000 2.083 135 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 135 L C 2.517 179.479 176.870 0.153 0.000 1.083 135 L CA 0.829 55.725 54.840 0.093 0.000 0.752 135 L CB -0.468 41.684 42.059 0.155 0.000 0.899 135 L HN 0.173 nan 8.230 nan 0.000 0.433 136 V N -0.071 119.922 119.914 0.132 0.000 2.490 136 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 136 V C 2.397 178.562 176.094 0.119 0.000 1.061 136 V CA 1.768 64.151 62.300 0.138 0.000 1.064 136 V CB -0.178 31.629 31.823 -0.027 0.000 0.670 136 V HN 0.555 nan 8.190 nan 0.000 0.461 137 Q N -1.001 118.830 119.800 0.053 0.000 2.167 137 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 137 Q C 2.189 178.175 176.000 -0.024 0.000 0.970 137 Q CA 2.034 57.856 55.803 0.031 0.000 0.855 137 Q CB -0.325 28.422 28.738 0.015 0.000 0.911 137 Q HN 0.618 nan 8.270 nan 0.000 0.438 138 T N 0.131 114.623 114.554 -0.103 0.000 2.708 138 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 138 T C 1.510 175.877 174.700 -0.554 0.000 1.037 138 T CA 1.069 62.967 62.100 -0.337 0.000 1.146 138 T CB -0.265 68.382 68.868 -0.369 0.000 0.865 138 T HN 0.377 nan 8.240 nan 0.000 0.435 139 H N 1.414 120.361 119.070 -0.206 0.000 2.387 139 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 139 H C 2.495 177.782 175.328 -0.069 0.000 1.099 139 H CA 1.445 57.452 56.048 -0.070 0.000 1.315 139 H CB -0.100 29.767 29.762 0.175 0.000 1.380 139 H HN 0.502 nan 8.280 nan 0.000 0.513 140 Q N 0.499 120.368 119.800 0.116 0.000 2.119 140 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 140 Q C 2.398 178.507 176.000 0.181 0.000 0.972 140 Q CA 0.985 56.872 55.803 0.141 0.000 0.847 140 Q CB 0.118 28.937 28.738 0.135 0.000 0.903 140 Q HN 0.327 nan 8.270 nan 0.000 0.433 141 K N 0.309 120.784 120.400 0.125 0.000 2.026 141 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 141 K C 1.720 178.476 176.600 0.260 0.000 1.048 141 K CA 1.548 58.004 56.287 0.281 0.000 0.929 141 K CB -0.093 32.471 32.500 0.107 0.000 0.713 141 K HN 0.408 nan 8.250 nan 0.000 0.439 142 H N -0.574 118.452 119.070 -0.073 0.000 2.319 142 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 142 H C 2.431 177.706 175.328 -0.089 0.000 1.092 142 H CA 1.387 57.314 56.048 -0.201 0.000 1.302 142 H CB 0.007 29.496 29.762 -0.455 0.000 1.373 142 H HN 0.208 nan 8.280 nan 0.000 0.497 143 R N 0.584 121.100 120.500 0.027 0.000 2.083 143 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 143 R C 2.296 178.766 176.300 0.284 0.000 1.137 143 R CA 1.868 58.056 56.100 0.146 0.000 0.951 143 R CB -0.408 29.992 30.300 0.167 0.000 0.851 143 R HN 0.435 nan 8.270 nan 0.000 0.434 144 W N 0.906 122.309 121.300 0.171 0.000 2.333 144 W HA -0.191 4.469 4.660 -0.000 0.000 0.316 144 W C 1.563 178.224 176.519 0.237 0.000 1.215 144 W CA 1.212 58.665 57.345 0.181 0.000 1.278 144 W CB -1.003 28.563 29.460 0.176 0.000 1.154 144 W HN 0.040 nan 8.180 nan 0.000 0.486 145 F N 0.744 120.484 119.950 -0.351 0.000 2.065 145 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 145 F C 2.513 178.310 175.800 -0.005 0.000 1.112 145 F CA 2.373 60.124 58.000 -0.416 0.000 1.212 145 F CB -1.299 37.554 39.000 -0.246 0.000 0.975 145 F HN -0.138 nan 8.300 nan 0.000 0.476 146 L N -0.496 120.900 121.223 0.288 0.000 2.017 146 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 146 L C 2.371 179.386 176.870 0.241 0.000 1.073 146 L CA 1.498 56.499 54.840 0.269 0.000 0.745 146 L CB -0.647 41.553 42.059 0.234 0.000 0.894 146 L HN 0.052 nan 8.230 nan 0.000 0.432 147 K N -0.395 120.121 120.400 0.195 0.000 2.103 147 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 147 K C 2.071 178.743 176.600 0.119 0.000 1.048 147 K CA 1.140 57.524 56.287 0.161 0.000 0.930 147 K CB -0.059 32.550 32.500 0.182 0.000 0.716 147 K HN 0.215 nan 8.250 nan 0.000 0.444 148 E N 0.272 120.506 120.200 0.056 0.000 2.118 148 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 148 E C 1.805 178.338 176.600 -0.110 0.000 0.992 148 E CA 1.194 57.547 56.400 -0.080 0.000 0.804 148 E CB -0.269 29.248 29.700 -0.304 0.000 0.741 148 E HN 0.307 nan 8.360 nan 0.000 0.458 149 F N 0.396 120.296 119.950 -0.083 0.000 2.408 149 F HA -0.073 4.454 4.527 -0.000 0.000 0.300 149 F C 2.131 177.909 175.800 -0.037 0.000 1.090 149 F CA 0.674 58.632 58.000 -0.070 0.000 1.427 149 F CB -0.043 38.916 39.000 -0.069 0.000 1.070 149 F HN -0.026 nan 8.300 nan 0.000 0.549 150 L N -1.069 120.238 121.223 0.140 0.000 2.567 150 L HA 0.248 4.587 4.340 -0.000 0.000 0.225 150 L C 1.293 178.191 176.870 0.047 0.000 1.119 150 L CA -0.345 54.548 54.840 0.088 0.000 0.871 150 L CB -0.683 41.428 42.059 0.085 0.000 1.036 150 L HN -0.044 nan 8.230 nan 0.000 0.459 151 A N 0.917 123.751 122.820 0.023 0.000 2.445 151 A HA 0.340 4.660 4.320 -0.000 0.000 0.242 151 A C 0.137 177.718 177.584 -0.006 0.000 1.075 151 A CA 0.166 52.206 52.037 0.005 0.000 0.777 151 A CB 0.392 19.384 19.000 -0.013 0.000 1.013 151 A HN 0.189 nan 8.150 nan 0.000 0.493 152 K N -0.386 120.012 120.400 -0.003 0.000 2.313 152 K HA 0.642 4.962 4.320 -0.000 0.000 0.235 152 K C 0.593 177.186 176.600 -0.011 0.000 1.035 152 K CA -0.251 56.032 56.287 -0.006 0.000 0.868 152 K CB 1.598 34.100 32.500 0.003 0.000 1.232 152 K HN 1.513 nan 8.250 nan 0.000 0.459 153 G N 1.913 110.706 108.800 -0.011 0.000 2.182 153 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 153 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 153 G C 0.224 175.112 174.900 -0.020 0.000 1.042 153 G CA 0.814 45.907 45.100 -0.012 0.000 0.775 153 G HN 0.852 nan 8.290 nan 0.000 0.501 154 D N -1.152 119.231 120.400 -0.028 0.000 2.312 154 D HA 0.308 4.948 4.640 -0.000 0.000 0.211 154 D C 2.058 178.341 176.300 -0.030 0.000 0.964 154 D CA 1.361 55.338 54.000 -0.038 0.000 0.877 154 D CB -0.421 40.345 40.800 -0.057 0.000 0.924 154 D HN 1.609 nan 8.370 nan 0.000 0.515 155 G N -0.475 108.312 108.800 -0.022 0.000 2.176 155 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 155 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 155 G C 0.831 175.721 174.900 -0.016 0.000 0.979 155 G CA 0.551 45.641 45.100 -0.017 0.000 0.641 155 G HN 0.417 nan 8.290 nan 0.000 0.530 156 L N -0.669 120.542 121.223 -0.021 0.000 2.519 156 L HA 0.332 4.672 4.340 -0.000 0.000 0.194 156 L C 2.356 179.218 176.870 -0.014 0.000 1.072 156 L CA 1.199 56.028 54.840 -0.018 0.000 0.845 156 L CB 0.226 42.269 42.059 -0.026 0.000 1.138 156 L HN 0.536 nan 8.230 nan 0.000 0.487 157 V N -4.820 115.084 119.914 -0.016 0.000 3.382 157 V HA 0.381 4.501 4.120 -0.000 0.000 0.296 157 V C 0.338 176.429 176.094 -0.006 0.000 1.529 157 V CA 0.211 62.506 62.300 -0.008 0.000 1.048 157 V CB 0.179 31.998 31.823 -0.007 0.000 0.878 157 V HN 0.321 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.693 115.700 -0.011 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 158 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517