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 3bex_1_A DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.290 176.300 -0.017 0.000 1.140 -2 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 -2 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 -1 D N 2.647 123.021 120.400 -0.043 0.000 2.502 -1 D HA 0.358 4.999 4.640 0.003 0.000 0.301 -1 D C -2.455 173.767 176.300 -0.129 0.000 1.202 -1 D CA -0.885 53.079 54.000 -0.061 0.000 0.878 -1 D CB 0.863 41.627 40.800 -0.060 0.000 1.062 -1 D HN 0.207 nan 8.370 nan 0.000 0.499 0 P HA 0.055 nan 4.420 nan 0.000 0.271 0 P C 0.014 176.953 177.300 -0.602 0.000 1.216 0 P CA -0.320 62.556 63.100 -0.375 0.000 0.776 0 P CB 1.223 32.658 31.700 -0.441 0.000 0.881 1 M N 3.529 122.827 119.600 -0.504 0.000 2.185 1 M HA 0.252 4.734 4.480 0.003 0.000 0.357 1 M C -1.229 174.683 176.300 -0.647 0.000 1.260 1 M CA -0.189 54.852 55.300 -0.432 0.000 1.124 1 M CB 0.179 32.660 32.600 -0.198 0.000 1.600 1 M HN 0.246 nan 8.290 nan 0.000 0.467 2 Y N 4.237 124.439 120.300 -0.164 0.000 2.393 2 Y HA 0.502 5.054 4.550 0.004 0.000 0.341 2 Y C -0.691 175.186 175.900 -0.039 0.000 0.988 2 Y CA -1.002 56.950 58.100 -0.246 0.000 1.078 2 Y CB 1.490 39.674 38.460 -0.460 0.000 1.203 2 Y HN 0.585 nan 8.280 nan 0.000 0.453 3 L N 4.781 126.092 121.223 0.146 0.000 2.275 3 L HA 0.612 4.954 4.340 0.003 0.000 0.288 3 L C -1.416 175.606 176.870 0.254 0.000 1.046 3 L CA -0.318 54.635 54.840 0.188 0.000 0.805 3 L CB 0.369 42.491 42.059 0.105 0.000 1.193 3 L HN 0.540 nan 8.230 nan 0.000 0.426 4 L N 5.964 127.341 121.223 0.257 0.000 2.322 4 L HA 0.725 5.067 4.340 0.003 0.000 0.281 4 L C -0.882 176.016 176.870 0.047 0.000 1.014 4 L CA -0.887 54.068 54.840 0.191 0.000 0.815 4 L CB 1.910 44.107 42.059 0.231 0.000 1.247 4 L HN 0.300 nan 8.230 nan 0.000 0.421 5 V N 0.812 120.675 119.914 -0.083 0.000 2.588 5 V HA 0.376 4.498 4.120 0.003 0.000 0.304 5 V C -1.079 174.860 176.094 -0.258 0.000 1.042 5 V CA -0.473 61.641 62.300 -0.311 0.000 0.877 5 V CB 2.187 33.789 31.823 -0.368 0.000 0.996 5 V HN 0.699 nan 8.190 nan 0.000 0.425 6 D N 3.395 123.616 120.400 -0.297 0.000 2.446 6 D HA 0.358 5.000 4.640 0.003 0.000 0.251 6 D C -0.707 175.481 176.300 -0.186 0.000 1.137 6 D CA -0.243 53.646 54.000 -0.186 0.000 0.890 6 D CB 1.648 42.367 40.800 -0.135 0.000 1.071 6 D HN 0.249 nan 8.370 nan 0.000 0.528 7 V N 4.013 123.847 119.914 -0.132 0.000 2.356 7 V HA 0.596 4.718 4.120 0.003 0.000 0.258 7 V C 1.284 177.355 176.094 -0.039 0.000 1.065 7 V CA -0.259 61.995 62.300 -0.077 0.000 0.935 7 V CB 0.730 32.547 31.823 -0.010 0.000 1.061 7 V HN 0.568 nan 8.190 nan 0.000 0.484 8 G N 3.089 111.871 108.800 -0.030 0.000 2.511 8 G HA2 0.232 4.194 3.960 0.003 0.000 0.316 8 G HA3 0.232 4.194 3.960 0.003 0.000 0.316 8 G C 0.708 175.591 174.900 -0.030 0.000 1.210 8 G CA -0.567 44.520 45.100 -0.022 0.000 0.969 8 G HN 0.514 nan 8.290 nan 0.000 0.492 9 N N -0.746 117.931 118.700 -0.037 0.000 2.223 9 N HA -0.146 4.596 4.740 0.003 0.000 0.185 9 N C 2.268 177.720 175.510 -0.097 0.000 1.016 9 N CA 2.030 55.048 53.050 -0.054 0.000 0.863 9 N CB 0.093 38.555 38.487 -0.042 0.000 0.983 9 N HN 0.644 nan 8.380 nan 0.000 0.429 10 T N -2.884 111.584 114.554 -0.143 0.000 3.071 10 T HA 0.113 4.465 4.350 0.003 0.000 0.239 10 T C 0.574 174.980 174.700 -0.490 0.000 0.997 10 T CA 0.166 62.062 62.100 -0.339 0.000 1.134 10 T CB 0.116 68.728 68.868 -0.426 0.000 0.928 10 T HN 0.116 nan 8.240 nan 0.000 0.453 11 H N 0.295 119.357 119.070 -0.013 0.000 2.797 11 H HA 0.771 5.329 4.556 0.003 0.000 0.372 11 H C -1.084 174.242 175.328 -0.003 0.000 1.168 11 H CA -0.788 55.261 56.048 0.002 0.000 1.163 11 H CB 2.166 31.927 29.762 -0.002 0.000 1.778 11 H HN 0.094 nan 8.280 nan 0.000 0.551 12 S N 1.296 117.095 115.700 0.165 0.000 2.478 12 S HA 0.359 4.831 4.470 0.003 0.000 0.312 12 S C -0.640 173.959 174.600 -0.001 0.000 1.094 12 S CA -0.785 57.423 58.200 0.013 0.000 1.081 12 S CB 1.273 64.492 63.200 0.032 0.000 1.007 12 S HN 0.281 nan 8.310 nan 0.000 0.475 13 V N 4.274 124.095 119.914 -0.155 0.000 2.439 13 V HA 0.496 4.617 4.120 0.003 0.000 0.282 13 V C -0.921 175.014 176.094 -0.266 0.000 1.039 13 V CA -0.348 61.910 62.300 -0.070 0.000 0.913 13 V CB 0.494 32.281 31.823 -0.060 0.000 0.983 13 V HN 0.770 nan 8.190 nan 0.000 0.460 14 F N 2.838 122.878 119.950 0.149 0.000 2.467 14 F HA 0.653 5.182 4.527 0.004 0.000 0.336 14 F C 0.346 176.340 175.800 0.323 0.000 1.123 14 F CA -0.209 57.908 58.000 0.195 0.000 0.964 14 F CB 2.137 41.235 39.000 0.163 0.000 1.136 14 F HN 0.441 nan 8.300 nan 0.000 0.447 15 S N 4.550 120.488 115.700 0.396 0.000 2.541 15 S HA 0.800 5.272 4.470 0.003 0.000 0.280 15 S C -0.949 173.877 174.600 0.375 0.000 1.112 15 S CA -0.655 57.753 58.200 0.348 0.000 0.925 15 S CB 0.915 64.234 63.200 0.197 0.000 1.067 15 S HN 0.570 nan 8.310 nan 0.000 0.479 16 I N 1.403 122.189 120.570 0.360 0.000 2.493 16 I HA 0.851 5.023 4.170 0.003 0.000 0.298 16 I C -0.346 175.848 176.117 0.129 0.000 0.998 16 I CA -0.424 61.031 61.300 0.258 0.000 1.137 16 I CB 2.105 40.262 38.000 0.261 0.000 1.310 16 I HN 0.541 nan 8.210 nan 0.000 0.445 17 T N 2.466 117.045 114.554 0.041 0.000 2.894 17 T HA 0.373 4.724 4.350 0.003 0.000 0.309 17 T C -0.203 174.410 174.700 -0.144 0.000 1.208 17 T CA -0.379 61.609 62.100 -0.187 0.000 1.016 17 T CB 2.020 70.570 68.868 -0.529 0.000 1.192 17 T HN 0.872 nan 8.240 nan 0.000 0.491 18 E N 0.923 121.002 120.200 -0.202 0.000 2.562 18 E HA 0.147 4.498 4.350 0.003 0.000 0.214 18 E C -0.226 176.293 176.600 -0.135 0.000 0.979 18 E CA 0.106 56.414 56.400 -0.154 0.000 1.002 18 E CB 0.658 30.276 29.700 -0.136 0.000 1.048 18 E HN 0.710 nan 8.360 nan 0.000 0.488 19 D N -1.772 118.480 120.400 -0.246 0.000 2.460 19 D HA 0.071 4.713 4.640 0.003 0.000 0.263 19 D C 1.228 177.276 176.300 -0.419 0.000 1.209 19 D CA 0.445 54.309 54.000 -0.226 0.000 0.818 19 D CB 0.012 40.694 40.800 -0.197 0.000 1.239 19 D HN 0.070 nan 8.370 nan 0.000 0.530 20 G N 0.850 109.122 108.800 -0.881 0.000 2.168 20 G HA2 -0.401 3.561 3.960 0.003 0.000 0.257 20 G HA3 -0.401 3.561 3.960 0.003 0.000 0.257 20 G C 0.900 175.334 174.900 -0.778 0.000 0.997 20 G CA 1.051 45.264 45.100 -1.478 0.000 0.708 20 G HN 0.485 nan 8.290 nan 0.000 0.520 21 K N -1.073 118.905 120.400 -0.702 0.000 2.493 21 K HA 0.225 4.547 4.320 0.003 0.000 0.201 21 K C 0.957 177.350 176.600 -0.344 0.000 1.355 21 K CA 1.029 57.121 56.287 -0.325 0.000 0.953 21 K CB 0.740 33.138 32.500 -0.170 0.000 1.316 21 K HN 0.485 nan 8.250 nan 0.000 0.522 22 T N -0.870 113.343 114.554 -0.569 0.000 2.807 22 T HA 0.658 5.010 4.350 0.003 0.000 0.279 22 T C -0.583 173.741 174.700 -0.627 0.000 0.993 22 T CA -0.680 61.195 62.100 -0.375 0.000 0.970 22 T CB 0.876 69.621 68.868 -0.205 0.000 0.950 22 T HN -0.139 nan 8.240 nan 0.000 0.441 23 F N 0.813 120.700 119.950 -0.105 0.000 2.540 23 F HA 0.642 5.171 4.527 0.003 0.000 0.317 23 F C 0.414 176.127 175.800 -0.146 0.000 1.104 23 F CA -1.217 56.718 58.000 -0.108 0.000 0.913 23 F CB 2.403 41.344 39.000 -0.098 0.000 1.170 23 F HN 0.521 nan 8.300 nan 0.000 0.450 24 R N 2.335 122.824 120.500 -0.018 0.000 2.407 24 R HA 0.690 5.032 4.340 0.003 0.000 0.303 24 R C -0.992 175.047 176.300 -0.436 0.000 0.981 24 R CA -0.713 55.223 56.100 -0.274 0.000 0.905 24 R CB 1.347 31.474 30.300 -0.287 0.000 1.099 24 R HN 0.830 nan 8.270 nan 0.000 0.459 25 R N 4.163 124.229 120.500 -0.723 0.000 2.621 25 R HA 0.395 4.737 4.340 0.003 0.000 0.284 25 R C -1.497 174.408 176.300 -0.659 0.000 0.998 25 R CA -0.522 55.305 56.100 -0.454 0.000 0.895 25 R CB 1.256 31.421 30.300 -0.226 0.000 1.195 25 R HN 0.560 nan 8.270 nan 0.000 0.450 26 W N 2.865 124.215 121.300 0.082 0.000 2.975 26 W HA 0.540 5.201 4.660 0.002 0.000 0.342 26 W C -0.367 176.215 176.519 0.105 0.000 1.168 26 W CA -0.934 56.454 57.345 0.071 0.000 1.141 26 W CB 2.035 31.532 29.460 0.062 0.000 1.445 26 W HN 0.346 nan 8.180 nan 0.000 0.560 27 R N 1.324 122.000 120.500 0.294 0.000 2.628 27 R HA 0.747 5.089 4.340 0.003 0.000 0.288 27 R C -0.887 175.527 176.300 0.189 0.000 0.980 27 R CA -0.901 55.319 56.100 0.200 0.000 0.891 27 R CB 2.575 32.887 30.300 0.020 0.000 1.188 27 R HN 0.316 nan 8.270 nan 0.000 0.450 28 L N 0.777 122.150 121.223 0.250 0.000 2.350 28 L HA 0.484 4.826 4.340 0.003 0.000 0.260 28 L C 0.146 177.165 176.870 0.249 0.000 1.015 28 L CA -1.089 53.864 54.840 0.189 0.000 0.821 28 L CB 2.361 44.523 42.059 0.171 0.000 1.370 28 L HN 0.712 nan 8.230 nan 0.000 0.416 29 S N -1.049 114.765 115.700 0.190 0.000 2.562 29 S HA 0.087 4.559 4.470 0.003 0.000 0.281 29 S C 0.789 175.448 174.600 0.099 0.000 1.333 29 S CA -0.379 57.908 58.200 0.144 0.000 1.052 29 S CB 1.231 64.463 63.200 0.053 0.000 0.884 29 S HN 0.662 nan 8.310 nan 0.000 0.506 30 T N 2.369 116.942 114.554 0.032 0.000 2.777 30 T HA 0.251 4.602 4.350 0.003 0.000 0.266 30 T C 1.115 175.841 174.700 0.042 0.000 1.040 30 T CA 1.088 63.216 62.100 0.046 0.000 1.141 30 T CB -1.289 67.578 68.868 -0.001 0.000 0.868 30 T HN 1.639 nan 8.240 nan 0.000 0.444 31 G N 1.409 110.211 108.800 0.004 0.000 3.188 31 G HA2 -0.146 3.816 3.960 0.003 0.000 0.683 31 G HA3 -0.146 3.816 3.960 0.003 0.000 0.683 31 G C -0.256 174.646 174.900 0.003 0.000 1.164 31 G CA -0.432 44.678 45.100 0.017 0.000 1.059 31 G HN 0.500 nan 8.290 nan 0.000 0.570 32 V N 4.183 124.077 119.914 -0.034 0.000 2.686 32 V HA 0.504 4.626 4.120 0.003 0.000 0.295 32 V C 1.536 177.628 176.094 -0.003 0.000 1.055 32 V CA 1.094 63.303 62.300 -0.152 0.000 1.050 32 V CB 0.306 31.963 31.823 -0.277 0.000 0.984 32 V HN 1.305 nan 8.190 nan 0.000 0.482 33 F N -0.200 119.776 119.950 0.042 0.000 3.034 33 F HA -0.227 4.302 4.527 0.003 0.000 0.286 33 F C 1.200 177.030 175.800 0.050 0.000 0.804 33 F CA 0.836 58.862 58.000 0.043 0.000 1.161 33 F CB -0.869 38.152 39.000 0.036 0.000 1.317 33 F HN 0.663 nan 8.300 nan 0.000 0.453 34 Q N 1.228 121.140 119.800 0.187 0.000 2.428 34 Q HA 0.248 4.589 4.340 0.003 0.000 0.276 34 Q C 0.747 176.831 176.000 0.140 0.000 1.059 34 Q CA 0.984 56.873 55.803 0.143 0.000 0.923 34 Q CB 0.975 29.784 28.738 0.119 0.000 1.283 34 Q HN 0.336 nan 8.270 nan 0.000 0.447 35 T N -1.501 113.117 114.554 0.107 0.000 2.940 35 T HA 0.205 4.557 4.350 0.003 0.000 0.288 35 T C 0.968 175.749 174.700 0.136 0.000 1.045 35 T CA -0.461 61.711 62.100 0.120 0.000 1.018 35 T CB 1.237 70.165 68.868 0.099 0.000 1.151 35 T HN 0.738 nan 8.240 nan 0.000 0.529 36 E N 0.797 121.119 120.200 0.204 0.000 2.153 36 E HA -0.189 4.163 4.350 0.003 0.000 0.194 36 E C 0.727 177.568 176.600 0.401 0.000 0.988 36 E CA 1.425 58.034 56.400 0.348 0.000 0.811 36 E CB -0.491 29.452 29.700 0.404 0.000 0.746 36 E HN 0.691 nan 8.360 nan 0.000 0.466 37 D N 1.327 121.893 120.400 0.277 0.000 2.149 37 D HA -0.115 4.527 4.640 0.003 0.000 0.201 37 D C 1.885 178.244 176.300 0.098 0.000 0.972 37 D CA 0.957 55.105 54.000 0.248 0.000 0.835 37 D CB -0.209 40.686 40.800 0.159 0.000 0.966 37 D HN 0.396 nan 8.370 nan 0.000 0.476 38 E N 0.085 120.276 120.200 -0.015 0.000 2.085 38 E HA -0.173 4.178 4.350 0.003 0.000 0.194 38 E C 2.051 178.365 176.600 -0.477 0.000 0.994 38 E CA 0.457 56.702 56.400 -0.258 0.000 0.801 38 E CB -0.005 29.584 29.700 -0.185 0.000 0.743 38 E HN 0.024 nan 8.360 nan 0.000 0.453 39 L N 0.265 121.351 121.223 -0.228 0.000 2.017 39 L HA -0.147 4.195 4.340 0.003 0.000 0.208 39 L C 2.068 178.754 176.870 -0.307 0.000 1.073 39 L CA 1.737 56.389 54.840 -0.314 0.000 0.745 39 L CB -0.838 41.003 42.059 -0.364 0.000 0.894 39 L HN 0.224 nan 8.230 nan 0.000 0.432 40 F N -0.551 119.277 119.950 -0.204 0.000 2.095 40 F HA -0.261 4.267 4.527 0.002 0.000 0.298 40 F C 2.825 178.509 175.800 -0.193 0.000 1.104 40 F CA 1.928 59.820 58.000 -0.180 0.000 1.232 40 F CB -0.666 37.983 39.000 -0.584 0.000 0.987 40 F HN 0.208 nan 8.300 nan 0.000 0.475 41 S N -0.760 114.877 115.700 -0.106 0.000 2.370 41 S HA -0.272 4.199 4.470 0.003 0.000 0.226 41 S C 1.944 176.454 174.600 -0.151 0.000 1.033 41 S CA 1.911 60.022 58.200 -0.149 0.000 1.011 41 S CB -0.745 62.397 63.200 -0.097 0.000 0.852 41 S HN 0.701 nan 8.310 nan 0.000 0.457 42 H N 0.044 118.997 119.070 -0.194 0.000 2.357 42 H HA 0.093 4.650 4.556 0.002 0.000 0.301 42 H C 2.019 177.148 175.328 -0.331 0.000 1.082 42 H CA 1.411 57.326 56.048 -0.222 0.000 1.342 42 H CB -0.037 29.599 29.762 -0.211 0.000 1.389 42 H HN 0.309 nan 8.280 nan 0.000 0.511 43 L N -0.346 120.676 121.223 -0.334 0.000 2.313 43 L HA -0.107 4.235 4.340 0.003 0.000 0.214 43 L C 2.398 178.973 176.870 -0.493 0.000 1.119 43 L CA 0.579 55.124 54.840 -0.491 0.000 0.809 43 L CB -0.281 41.451 42.059 -0.545 0.000 0.933 43 L HN 0.359 nan 8.230 nan 0.000 0.449 44 H N 1.526 120.229 119.070 -0.611 0.000 2.265 44 H HA -0.142 4.415 4.556 0.002 0.000 0.295 44 H C -0.665 174.444 175.328 -0.364 0.000 1.084 44 H CA 2.287 57.973 56.048 -0.604 0.000 1.261 44 H CB -0.731 28.622 29.762 -0.682 0.000 1.360 44 H HN 0.110 nan 8.280 nan 0.000 0.487 45 P HA -0.035 nan 4.420 nan 0.000 0.241 45 P C 1.110 178.267 177.300 -0.239 0.000 1.191 45 P CA 0.845 63.832 63.100 -0.188 0.000 0.771 45 P CB 0.251 31.919 31.700 -0.055 0.000 0.929 46 L N -1.250 119.745 121.223 -0.380 0.000 2.130 46 L HA -0.018 4.323 4.340 0.003 0.000 0.200 46 L C 2.217 178.705 176.870 -0.636 0.000 1.075 46 L CA 0.794 55.309 54.840 -0.542 0.000 0.768 46 L CB -0.918 40.570 42.059 -0.951 0.000 0.933 46 L HN -0.110 nan 8.230 nan 0.000 0.451 47 L N -0.275 120.500 121.223 -0.747 0.000 2.240 47 L HA 0.129 4.470 4.340 0.003 0.000 0.211 47 L C 1.718 178.438 176.870 -0.251 0.000 1.106 47 L CA 1.257 55.776 54.840 -0.536 0.000 0.793 47 L CB -1.321 40.459 42.059 -0.466 0.000 0.927 47 L HN 0.365 nan 8.230 nan 0.000 0.446 48 G N -0.023 108.586 108.800 -0.319 0.000 2.652 48 G HA2 -0.461 3.500 3.960 0.003 0.000 0.318 48 G HA3 -0.461 3.500 3.960 0.003 0.000 0.318 48 G C 0.960 175.747 174.900 -0.189 0.000 1.295 48 G CA 0.656 45.595 45.100 -0.268 0.000 0.999 48 G HN 0.264 nan 8.290 nan 0.000 0.548 49 D N 0.834 121.175 120.400 -0.098 0.000 2.190 49 D HA 0.028 4.670 4.640 0.003 0.000 0.200 49 D C 2.768 179.057 176.300 -0.018 0.000 0.992 49 D CA 2.069 56.041 54.000 -0.047 0.000 0.854 49 D CB -0.788 39.999 40.800 -0.021 0.000 0.936 49 D HN 0.792 nan 8.370 nan 0.000 0.462 50 A N 0.533 123.347 122.820 -0.010 0.000 2.024 50 A HA -0.213 4.109 4.320 0.003 0.000 0.220 50 A C 2.122 179.733 177.584 0.045 0.000 1.164 50 A CA 1.654 53.706 52.037 0.025 0.000 0.643 50 A CB -0.557 18.481 19.000 0.064 0.000 0.806 50 A HN 0.207 nan 8.150 nan 0.000 0.451 51 M N 1.049 120.664 119.600 0.026 0.000 2.089 51 M HA -0.264 4.218 4.480 0.003 0.000 0.257 51 M C 2.112 178.561 176.300 0.249 0.000 1.071 51 M CA 2.478 57.857 55.300 0.132 0.000 1.096 51 M CB -0.406 32.218 32.600 0.040 0.000 1.330 51 M HN 0.574 nan 8.290 nan 0.000 0.403 52 R N -0.635 119.950 120.500 0.142 0.000 2.316 52 R HA -0.056 4.286 4.340 0.003 0.000 0.202 52 R C 1.069 177.451 176.300 0.136 0.000 1.029 52 R CA 1.417 57.601 56.100 0.141 0.000 1.018 52 R CB -0.783 29.562 30.300 0.076 0.000 0.888 52 R HN 0.553 nan 8.270 nan 0.000 0.471 53 E N 1.037 121.299 120.200 0.104 0.000 2.474 53 E HA 0.147 4.499 4.350 0.003 0.000 0.194 53 E C 0.092 176.698 176.600 0.011 0.000 1.041 53 E CA -0.206 56.218 56.400 0.041 0.000 0.874 53 E CB 0.240 29.941 29.700 0.000 0.000 0.914 53 E HN 0.304 nan 8.360 nan 0.000 0.498 54 I N 2.275 122.886 120.570 0.067 0.000 2.598 54 I HA -0.078 4.093 4.170 0.003 0.000 0.284 54 I C 1.268 177.347 176.117 -0.064 0.000 1.140 54 I CA 0.343 61.600 61.300 -0.071 0.000 1.420 54 I CB 0.596 38.453 38.000 -0.240 0.000 1.387 54 I HN -0.147 nan 8.210 nan 0.000 0.553 55 K N 4.438 124.732 120.400 -0.176 0.000 2.380 55 K HA 0.355 4.677 4.320 0.003 0.000 0.198 55 K C 0.396 176.984 176.600 -0.019 0.000 1.070 55 K CA 0.036 56.255 56.287 -0.114 0.000 1.040 55 K CB 1.226 33.592 32.500 -0.224 0.000 0.903 55 K HN 0.783 nan 8.250 nan 0.000 0.549 56 G N 0.674 109.467 108.800 -0.011 0.000 2.703 56 G HA2 0.611 4.572 3.960 0.003 0.000 0.294 56 G HA3 0.611 4.572 3.960 0.003 0.000 0.294 56 G C -1.506 173.518 174.900 0.206 0.000 1.451 56 G CA -0.639 44.576 45.100 0.193 0.000 0.869 56 G HN -0.021 nan 8.290 nan 0.000 0.516 57 I N 0.990 121.749 120.570 0.315 0.000 2.447 57 I HA 0.590 4.761 4.170 0.003 0.000 0.287 57 I C 0.424 176.678 176.117 0.228 0.000 1.023 57 I CA -0.744 60.687 61.300 0.218 0.000 1.083 57 I CB 2.428 40.458 38.000 0.050 0.000 1.245 57 I HN 0.644 nan 8.210 nan 0.000 0.434 58 G N 5.234 114.169 108.800 0.224 0.000 2.452 58 G HA2 0.724 4.686 3.960 0.003 0.000 0.324 58 G HA3 0.724 4.686 3.960 0.003 0.000 0.324 58 G C -1.291 173.521 174.900 -0.146 0.000 1.214 58 G CA -0.472 44.601 45.100 -0.045 0.000 0.947 58 G HN 0.324 nan 8.290 nan 0.000 0.478 59 V N 0.698 120.419 119.914 -0.322 0.000 2.623 59 V HA 0.724 4.846 4.120 0.003 0.000 0.304 59 V C 0.072 176.047 176.094 -0.199 0.000 1.054 59 V CA -0.951 61.145 62.300 -0.340 0.000 0.882 59 V CB 1.577 32.980 31.823 -0.700 0.000 1.002 59 V HN 1.169 nan 8.190 nan 0.000 0.424 60 A N 2.930 125.675 122.820 -0.124 0.000 2.276 60 A HA 0.864 5.185 4.320 0.003 0.000 0.316 60 A C -0.083 177.499 177.584 -0.004 0.000 1.229 60 A CA -0.374 51.621 52.037 -0.069 0.000 0.851 60 A CB 1.330 20.267 19.000 -0.104 0.000 1.165 60 A HN 0.913 nan 8.150 nan 0.000 0.513 61 S N 1.348 117.098 115.700 0.084 0.000 2.538 61 S HA 0.487 4.959 4.470 0.003 0.000 0.288 61 S C 0.032 174.645 174.600 0.022 0.000 1.108 61 S CA 0.034 58.287 58.200 0.088 0.000 0.971 61 S CB 1.510 64.857 63.200 0.244 0.000 1.041 61 S HN 1.714 nan 8.310 nan 0.000 0.483 62 V N 2.369 122.279 119.914 -0.007 0.000 3.214 62 V HA 0.547 4.669 4.120 0.003 0.000 0.330 62 V C -0.576 175.501 176.094 -0.028 0.000 1.403 62 V CA -0.206 62.077 62.300 -0.029 0.000 1.143 62 V CB 0.503 32.303 31.823 -0.038 0.000 1.098 62 V HN 0.511 nan 8.190 nan 0.000 0.463 63 V N 1.542 121.448 119.914 -0.014 0.000 2.320 63 V HA 0.382 4.503 4.120 0.003 0.000 0.268 63 V C -1.542 174.540 176.094 -0.020 0.000 1.021 63 V CA -1.031 61.257 62.300 -0.020 0.000 0.813 63 V CB 1.180 32.994 31.823 -0.015 0.000 1.054 63 V HN 0.219 nan 8.190 nan 0.000 0.444 64 P HA -0.177 nan 4.420 nan 0.000 0.216 64 P C 1.914 179.182 177.300 -0.054 0.000 1.150 64 P CA 1.944 65.000 63.100 -0.074 0.000 0.843 64 P CB 0.087 31.735 31.700 -0.087 0.000 0.787 65 T N -3.411 111.120 114.554 -0.039 0.000 2.881 65 T HA -0.195 4.157 4.350 0.003 0.000 0.270 65 T C 1.916 176.622 174.700 0.010 0.000 1.068 65 T CA 1.122 63.207 62.100 -0.025 0.000 1.131 65 T CB -0.820 68.016 68.868 -0.053 0.000 0.871 65 T HN 0.031 nan 8.240 nan 0.000 0.479 66 Q N 1.180 120.995 119.800 0.026 0.000 2.378 66 Q HA 0.089 4.431 4.340 0.003 0.000 0.205 66 Q C 1.860 177.949 176.000 0.148 0.000 0.954 66 Q CA 0.703 56.555 55.803 0.081 0.000 0.901 66 Q CB -0.390 28.397 28.738 0.082 0.000 0.981 66 Q HN 0.517 nan 8.270 nan 0.000 0.483 67 N N -0.691 118.078 118.700 0.114 0.000 2.166 67 N HA -0.133 4.609 4.740 0.003 0.000 0.186 67 N C 1.581 177.226 175.510 0.226 0.000 1.019 67 N CA 1.858 55.017 53.050 0.182 0.000 0.856 67 N CB -0.689 37.653 38.487 -0.242 0.000 0.993 67 N HN 0.510 nan 8.380 nan 0.000 0.426 68 T N -1.456 113.170 114.554 0.120 0.000 2.833 68 T HA -0.051 4.300 4.350 0.003 0.000 0.269 68 T C 2.084 176.905 174.700 0.202 0.000 1.054 68 T CA 1.041 63.225 62.100 0.141 0.000 1.135 68 T CB -0.751 68.170 68.868 0.090 0.000 0.869 68 T HN -0.059 nan 8.240 nan 0.000 0.466 69 V N 1.925 121.962 119.914 0.204 0.000 2.307 69 V HA -0.097 4.024 4.120 0.003 0.000 0.245 69 V C 2.764 179.041 176.094 0.306 0.000 1.045 69 V CA 1.172 63.607 62.300 0.226 0.000 1.024 69 V CB -0.677 31.256 31.823 0.185 0.000 0.651 69 V HN 0.417 nan 8.190 nan 0.000 0.449 70 I N 0.290 121.060 120.570 0.332 0.000 2.226 70 I HA -0.222 3.950 4.170 0.003 0.000 0.245 70 I C 2.563 178.940 176.117 0.433 0.000 1.100 70 I CA 1.864 63.393 61.300 0.382 0.000 1.374 70 I CB -1.097 37.102 38.000 0.332 0.000 1.057 70 I HN 0.426 nan 8.210 nan 0.000 0.413 71 E N 1.276 121.743 120.200 0.445 0.000 2.051 71 E HA -0.181 4.171 4.350 0.003 0.000 0.192 71 E C 2.390 179.165 176.600 0.293 0.000 0.991 71 E CA 1.286 57.924 56.400 0.397 0.000 0.799 71 E CB -0.026 29.904 29.700 0.383 0.000 0.748 71 E HN 0.289 nan 8.360 nan 0.000 0.449 72 R N -0.841 119.821 120.500 0.270 0.000 2.092 72 R HA -0.102 4.240 4.340 0.003 0.000 0.231 72 R C 2.311 178.760 176.300 0.248 0.000 1.119 72 R CA 1.257 57.480 56.100 0.205 0.000 0.970 72 R CB -0.454 29.951 30.300 0.175 0.000 0.864 72 R HN 0.267 nan 8.270 nan 0.000 0.440 73 F N 1.464 121.552 119.950 0.229 0.000 2.102 73 F HA -0.185 4.343 4.527 0.002 0.000 0.298 73 F C 2.164 178.201 175.800 0.395 0.000 1.105 73 F CA 1.580 59.789 58.000 0.349 0.000 1.239 73 F CB -0.282 38.917 39.000 0.332 0.000 0.991 73 F HN -0.157 nan 8.300 nan 0.000 0.474 74 S N 0.411 116.287 115.700 0.292 0.000 2.359 74 S HA -0.222 4.250 4.470 0.003 0.000 0.224 74 S C 1.905 176.571 174.600 0.110 0.000 1.035 74 S CA 1.448 59.766 58.200 0.196 0.000 1.018 74 S CB -0.445 62.888 63.200 0.223 0.000 0.876 74 S HN 0.498 nan 8.310 nan 0.000 0.448 75 Q N 0.882 120.724 119.800 0.070 0.000 2.079 75 Q HA -0.034 4.308 4.340 0.003 0.000 0.200 75 Q C 2.263 178.115 176.000 -0.247 0.000 0.974 75 Q CA 1.062 56.853 55.803 -0.020 0.000 0.840 75 Q CB -0.314 28.443 28.738 0.031 0.000 0.898 75 Q HN 0.528 nan 8.270 nan 0.000 0.430 76 K N -0.187 120.038 120.400 -0.291 0.000 2.025 76 K HA -0.139 4.183 4.320 0.003 0.000 0.207 76 K C 1.612 177.658 176.600 -0.925 0.000 1.049 76 K CA 1.173 57.109 56.287 -0.585 0.000 0.933 76 K CB 0.015 32.145 32.500 -0.616 0.000 0.714 76 K HN 0.095 nan 8.250 nan 0.000 0.438 77 Y N -1.529 118.403 120.300 -0.612 0.000 2.503 77 Y HA 0.102 4.654 4.550 0.002 0.000 0.278 77 Y C 0.949 176.203 175.900 -1.077 0.000 1.111 77 Y CA 0.448 58.012 58.100 -0.893 0.000 1.270 77 Y CB 0.521 38.353 38.460 -1.046 0.000 1.063 77 Y HN 0.007 nan 8.280 nan 0.000 0.548 78 F N -2.916 116.858 119.950 -0.293 0.000 2.817 78 F HA 0.239 4.767 4.527 0.003 0.000 0.333 78 F C 0.079 175.872 175.800 -0.012 0.000 1.085 78 F CA -0.435 57.505 58.000 -0.101 0.000 1.170 78 F CB -0.213 38.755 39.000 -0.053 0.000 1.066 78 F HN -0.040 nan 8.300 nan 0.000 0.564 79 H N 0.580 119.697 119.070 0.077 0.000 2.820 79 H HA -0.164 4.394 4.556 0.003 0.000 0.295 79 H C -0.170 175.212 175.328 0.090 0.000 1.187 79 H CA 0.859 56.935 56.048 0.048 0.000 1.144 79 H CB -1.961 27.808 29.762 0.012 0.000 1.354 79 H HN 0.429 nan 8.280 nan 0.000 0.395 80 I N -3.057 117.621 120.570 0.180 0.000 2.934 80 I HA 0.662 4.833 4.170 0.003 0.000 0.306 80 I C 0.084 176.287 176.117 0.143 0.000 1.110 80 I CA -1.061 60.336 61.300 0.161 0.000 1.019 80 I CB 2.547 40.647 38.000 0.166 0.000 1.227 80 I HN 0.071 nan 8.210 nan 0.000 0.434 81 S N 2.589 118.373 115.700 0.139 0.000 2.541 81 S HA 0.687 5.159 4.470 0.003 0.000 0.283 81 S C -2.573 172.095 174.600 0.112 0.000 1.196 81 S CA -1.196 57.096 58.200 0.153 0.000 1.062 81 S CB 0.804 64.106 63.200 0.171 0.000 1.009 81 S HN 0.560 nan 8.310 nan 0.000 0.502 82 P HA 0.365 nan 4.420 nan 0.000 0.272 82 P C -0.780 176.382 177.300 -0.229 0.000 1.230 82 P CA -0.518 62.481 63.100 -0.168 0.000 0.788 82 P CB 0.302 31.693 31.700 -0.515 0.000 0.949 83 I N 1.055 121.462 120.570 -0.272 0.000 2.336 83 I HA 0.268 4.440 4.170 0.003 0.000 0.292 83 I C -0.337 175.601 176.117 -0.297 0.000 0.991 83 I CA -0.418 60.775 61.300 -0.178 0.000 1.227 83 I CB 0.637 38.518 38.000 -0.199 0.000 1.366 83 I HN 0.248 nan 8.210 nan 0.000 0.466 84 W N 5.714 127.031 121.300 0.028 0.000 2.349 84 W HA 0.478 5.141 4.660 0.006 0.000 0.309 84 W C -0.350 176.070 176.519 -0.166 0.000 1.083 84 W CA -0.715 56.601 57.345 -0.048 0.000 1.224 84 W CB 1.086 30.521 29.460 -0.042 0.000 1.256 84 W HN 0.090 nan 8.180 nan 0.000 0.461 85 V N 4.491 124.288 119.914 -0.195 0.000 2.572 85 V HA 0.174 4.296 4.120 0.003 0.000 0.291 85 V C 0.267 176.013 176.094 -0.579 0.000 1.039 85 V CA -0.228 61.568 62.300 -0.840 0.000 1.055 85 V CB 0.581 32.018 31.823 -0.643 0.000 0.969 85 V HN 0.541 nan 8.190 nan 0.000 0.482 86 K N 3.437 123.377 120.400 -0.766 0.000 2.551 86 K HA 0.709 5.031 4.320 0.003 0.000 0.269 86 K C -0.746 175.615 176.600 -0.398 0.000 0.949 86 K CA -0.634 55.420 56.287 -0.390 0.000 0.849 86 K CB 1.927 34.334 32.500 -0.156 0.000 1.411 86 K HN 0.733 nan 8.250 nan 0.000 0.432 87 A N 3.283 125.780 122.820 -0.538 0.000 2.492 87 A HA 0.333 4.654 4.320 0.003 0.000 0.254 87 A C -0.680 176.671 177.584 -0.389 0.000 1.091 87 A CA 0.212 51.721 52.037 -0.879 0.000 0.768 87 A CB -0.119 17.961 19.000 -1.533 0.000 1.028 87 A HN 0.738 nan 8.150 nan 0.000 0.498 88 K N 2.284 122.665 120.400 -0.030 0.000 2.512 88 K HA 0.447 4.768 4.320 0.003 0.000 0.263 88 K C -1.029 175.797 176.600 0.376 0.000 0.966 88 K CA -1.102 55.275 56.287 0.150 0.000 0.851 88 K CB 0.961 33.570 32.500 0.182 0.000 1.395 88 K HN 0.448 nan 8.250 nan 0.000 0.440 89 N N -0.226 118.633 118.700 0.265 0.000 2.415 89 N HA 0.385 5.126 4.740 0.003 0.000 0.248 89 N C 0.513 176.129 175.510 0.176 0.000 1.271 89 N CA 1.338 54.538 53.050 0.251 0.000 0.913 89 N CB 1.180 39.760 38.487 0.156 0.000 1.129 89 N HN 0.965 nan 8.380 nan 0.000 0.444 90 G N -0.338 108.534 108.800 0.120 0.000 1.781 90 G HA2 -0.239 3.723 3.960 0.003 0.000 0.082 90 G HA3 -0.239 3.723 3.960 0.003 0.000 0.082 90 G C 1.022 175.937 174.900 0.025 0.000 0.919 90 G CA 0.035 45.172 45.100 0.061 0.000 1.202 90 G HN 0.638 nan 8.290 nan 0.000 0.393 91 C N 1.303 120.617 119.300 0.023 0.000 2.422 91 C HA 0.489 4.950 4.460 0.003 0.000 0.279 91 C C 1.272 176.219 174.990 -0.072 0.000 1.305 91 C CA 1.589 60.598 59.018 -0.015 0.000 1.757 91 C CB -1.185 26.554 27.740 -0.002 0.000 1.962 91 C HN 0.542 nan 8.230 nan 0.000 0.499 92 V N 2.597 122.432 119.914 -0.132 0.000 2.555 92 V HA 0.399 4.521 4.120 0.003 0.000 0.302 92 V C -0.634 175.177 176.094 -0.472 0.000 1.038 92 V CA -0.641 61.413 62.300 -0.409 0.000 0.887 92 V CB 1.723 33.054 31.823 -0.821 0.000 0.991 92 V HN 0.156 nan 8.190 nan 0.000 0.434 93 K N 3.136 123.303 120.400 -0.389 0.000 2.227 93 K HA 0.302 4.623 4.320 0.003 0.000 0.280 93 K C -1.186 175.242 176.600 -0.287 0.000 1.041 93 K CA -0.104 56.049 56.287 -0.224 0.000 0.905 93 K CB 1.357 33.810 32.500 -0.079 0.000 1.068 93 K HN 0.661 nan 8.250 nan 0.000 0.470 94 W N 2.582 123.945 121.300 0.105 0.000 2.175 94 W HA 0.173 4.834 4.660 0.003 0.000 0.350 94 W C 0.775 177.374 176.519 0.132 0.000 0.877 94 W CA -0.635 56.804 57.345 0.157 0.000 1.544 94 W CB 0.110 29.636 29.460 0.111 0.000 1.585 94 W HN 0.452 nan 8.180 nan 0.000 0.347 95 N N 3.121 121.963 118.700 0.235 0.000 3.259 95 N HA 0.120 4.862 4.740 0.003 0.000 0.308 95 N C -0.704 174.872 175.510 0.111 0.000 1.334 95 N CA -0.053 53.074 53.050 0.129 0.000 1.202 95 N CB -0.142 38.374 38.487 0.049 0.000 1.485 95 N HN 0.161 nan 8.380 nan 0.000 0.549 96 V N -2.482 117.539 119.914 0.178 0.000 3.158 96 V HA 0.516 4.637 4.120 0.003 0.000 0.311 96 V C 1.171 177.332 176.094 0.111 0.000 1.181 96 V CA -0.916 61.463 62.300 0.132 0.000 1.054 96 V CB 1.610 33.550 31.823 0.194 0.000 1.085 96 V HN -0.067 nan 8.190 nan 0.000 0.446 97 K N 0.304 120.751 120.400 0.077 0.000 2.025 97 K HA 0.029 4.351 4.320 0.003 0.000 0.207 97 K C 0.538 177.168 176.600 0.050 0.000 1.049 97 K CA 1.931 58.251 56.287 0.054 0.000 0.933 97 K CB -0.055 32.467 32.500 0.037 0.000 0.714 97 K HN 0.721 nan 8.250 nan 0.000 0.438 98 N N -0.405 118.324 118.700 0.048 0.000 2.675 98 N HA 0.173 4.915 4.740 0.003 0.000 0.254 98 N C -2.557 172.956 175.510 0.005 0.000 1.224 98 N CA -1.839 51.224 53.050 0.021 0.000 0.777 98 N CB 1.356 39.844 38.487 0.001 0.000 1.256 98 N HN -0.239 nan 8.380 nan 0.000 0.531 99 P HA -0.157 nan 4.420 nan 0.000 0.217 99 P C 1.317 178.487 177.300 -0.216 0.000 1.148 99 P CA 1.250 64.296 63.100 -0.091 0.000 0.828 99 P CB 0.262 31.898 31.700 -0.106 0.000 0.783 100 S N -0.808 114.799 115.700 -0.155 0.000 2.469 100 S HA -0.162 4.310 4.470 0.003 0.000 0.238 100 S C 1.690 176.201 174.600 -0.147 0.000 0.998 100 S CA 1.099 59.201 58.200 -0.164 0.000 0.957 100 S CB -0.892 62.242 63.200 -0.109 0.000 0.764 100 S HN 0.269 nan 8.310 nan 0.000 0.514 101 E N 0.470 120.604 120.200 -0.110 0.000 2.447 101 E HA 0.189 4.540 4.350 0.003 0.000 0.195 101 E C -0.402 176.145 176.600 -0.089 0.000 1.028 101 E CA -0.176 56.174 56.400 -0.083 0.000 0.876 101 E CB 0.523 30.196 29.700 -0.045 0.000 0.885 101 E HN 0.336 nan 8.360 nan 0.000 0.500 102 V N 1.973 121.812 119.914 -0.126 0.000 2.585 102 V HA 0.058 4.180 4.120 0.003 0.000 0.296 102 V C 1.011 177.003 176.094 -0.170 0.000 1.035 102 V CA 0.033 62.253 62.300 -0.133 0.000 1.084 102 V CB 0.737 32.424 31.823 -0.226 0.000 0.953 102 V HN 0.169 nan 8.190 nan 0.000 0.483 103 G N 3.487 112.218 108.800 -0.114 0.000 2.353 103 G HA2 0.306 4.268 3.960 0.003 0.000 0.239 103 G HA3 0.306 4.268 3.960 0.003 0.000 0.239 103 G C 1.067 175.877 174.900 -0.150 0.000 1.295 103 G CA 0.130 45.164 45.100 -0.110 0.000 0.884 103 G HN 1.142 nan 8.290 nan 0.000 0.537 104 A N 2.046 124.779 122.820 -0.146 0.000 2.024 104 A HA -0.117 4.205 4.320 0.003 0.000 0.220 104 A C 2.106 179.605 177.584 -0.142 0.000 1.164 104 A CA 2.115 54.048 52.037 -0.173 0.000 0.643 104 A CB -0.267 18.652 19.000 -0.134 0.000 0.806 104 A HN 0.725 nan 8.150 nan 0.000 0.451 105 D N -0.011 120.330 120.400 -0.098 0.000 2.144 105 D HA -0.189 4.453 4.640 0.003 0.000 0.200 105 D C 1.873 178.136 176.300 -0.061 0.000 0.978 105 D CA 1.336 55.291 54.000 -0.074 0.000 0.833 105 D CB -0.652 40.115 40.800 -0.056 0.000 0.961 105 D HN 0.532 nan 8.370 nan 0.000 0.470 106 R N 0.593 121.051 120.500 -0.070 0.000 2.081 106 R HA -0.012 4.330 4.340 0.003 0.000 0.235 106 R C 2.605 178.868 176.300 -0.061 0.000 1.131 106 R CA 1.016 57.083 56.100 -0.055 0.000 0.960 106 R CB -0.562 29.704 30.300 -0.056 0.000 0.856 106 R HN 0.101 nan 8.270 nan 0.000 0.436 107 V N 1.426 121.268 119.914 -0.119 0.000 2.287 107 V HA -0.289 3.832 4.120 0.003 0.000 0.248 107 V C 2.528 178.656 176.094 0.055 0.000 1.053 107 V CA 2.087 64.362 62.300 -0.043 0.000 1.027 107 V CB -0.850 30.796 31.823 -0.296 0.000 0.646 107 V HN 0.436 nan 8.190 nan 0.000 0.447 108 A N 0.372 123.173 122.820 -0.032 0.000 1.908 108 A HA -0.255 4.067 4.320 0.003 0.000 0.218 108 A C 2.065 179.698 177.584 0.081 0.000 1.181 108 A CA 2.164 54.212 52.037 0.017 0.000 0.627 108 A CB -0.738 18.241 19.000 -0.035 0.000 0.818 108 A HN 0.599 nan 8.150 nan 0.000 0.445 109 N N 0.113 118.848 118.700 0.057 0.000 2.104 109 N HA -0.125 4.616 4.740 0.003 0.000 0.190 109 N C 1.677 177.279 175.510 0.154 0.000 1.024 109 N CA 1.654 54.759 53.050 0.091 0.000 0.853 109 N CB -0.629 37.887 38.487 0.048 0.000 1.008 109 N HN 0.276 nan 8.380 nan 0.000 0.424 110 V N 0.583 120.576 119.914 0.131 0.000 2.358 110 V HA -0.126 3.996 4.120 0.003 0.000 0.246 110 V C 2.413 178.612 176.094 0.175 0.000 1.047 110 V CA 0.969 63.352 62.300 0.138 0.000 1.035 110 V CB -0.442 31.411 31.823 0.049 0.000 0.658 110 V HN 0.053 nan 8.190 nan 0.000 0.452 111 V N 0.459 120.485 119.914 0.187 0.000 2.332 111 V HA -0.282 3.840 4.120 0.003 0.000 0.248 111 V C 2.713 178.901 176.094 0.157 0.000 1.055 111 V CA 2.161 64.571 62.300 0.183 0.000 1.038 111 V CB -1.112 30.868 31.823 0.262 0.000 0.651 111 V HN 0.564 nan 8.190 nan 0.000 0.450 112 A N -0.803 122.143 122.820 0.211 0.000 1.930 112 A HA -0.219 4.103 4.320 0.003 0.000 0.217 112 A C 2.106 179.782 177.584 0.155 0.000 1.175 112 A CA 1.908 54.078 52.037 0.221 0.000 0.627 112 A CB -0.676 18.473 19.000 0.249 0.000 0.815 112 A HN 0.523 nan 8.150 nan 0.000 0.443 113 F N 0.638 120.661 119.950 0.123 0.000 2.102 113 F HA -0.153 4.376 4.527 0.003 0.000 0.298 113 F C 2.251 178.102 175.800 0.085 0.000 1.105 113 F CA 2.047 60.159 58.000 0.188 0.000 1.239 113 F CB -0.227 38.864 39.000 0.152 0.000 0.991 113 F HN 0.026 nan 8.300 nan 0.000 0.474 114 V N 0.622 120.635 119.914 0.165 0.000 2.407 114 V HA -0.269 3.852 4.120 0.003 0.000 0.248 114 V C 2.426 178.443 176.094 -0.127 0.000 1.055 114 V CA 1.744 64.058 62.300 0.024 0.000 1.049 114 V CB -0.644 31.205 31.823 0.044 0.000 0.662 114 V HN 0.225 nan 8.190 nan 0.000 0.455 115 K N -0.004 120.288 120.400 -0.181 0.000 2.103 115 K HA -0.055 4.267 4.320 0.003 0.000 0.204 115 K C 1.955 178.349 176.600 -0.344 0.000 1.052 115 K CA 1.247 57.347 56.287 -0.311 0.000 0.945 115 K CB -0.082 32.053 32.500 -0.608 0.000 0.722 115 K HN 0.582 nan 8.250 nan 0.000 0.443 116 E N -1.573 118.376 120.200 -0.418 0.000 2.372 116 E HA 0.051 4.402 4.350 0.003 0.000 0.201 116 E C 1.241 177.399 176.600 -0.737 0.000 0.938 116 E CA 0.320 56.361 56.400 -0.598 0.000 0.944 116 E CB 0.353 29.582 29.700 -0.784 0.000 0.937 116 E HN 0.312 nan 8.360 nan 0.000 0.495 117 Y N -0.198 119.836 120.300 -0.443 0.000 2.526 117 Y HA 0.339 4.890 4.550 0.002 0.000 0.265 117 Y C 1.036 176.588 175.900 -0.579 0.000 1.092 117 Y CA 0.040 57.784 58.100 -0.594 0.000 1.277 117 Y CB 1.874 39.776 38.460 -0.931 0.000 1.228 117 Y HN 0.049 nan 8.280 nan 0.000 0.507 118 G N 0.033 108.560 108.800 -0.454 0.000 2.369 118 G HA2 -0.014 3.948 3.960 0.003 0.000 0.295 118 G HA3 -0.014 3.948 3.960 0.003 0.000 0.295 118 G C -0.489 174.416 174.900 0.009 0.000 1.298 118 G CA -0.790 44.209 45.100 -0.168 0.000 0.940 118 G HN -0.161 nan 8.290 nan 0.000 0.536 119 K N 0.090 120.548 120.400 0.096 0.000 2.426 119 K HA 0.132 4.453 4.320 0.003 0.000 0.193 119 K C 0.176 176.891 176.600 0.192 0.000 1.028 119 K CA 0.306 56.670 56.287 0.128 0.000 1.047 119 K CB 0.187 32.720 32.500 0.055 0.000 0.821 119 K HN 0.382 nan 8.250 nan 0.000 0.513 120 N N 0.531 119.403 118.700 0.287 0.000 2.480 120 N HA 0.361 5.103 4.740 0.003 0.000 0.289 120 N C -0.556 175.104 175.510 0.250 0.000 1.073 120 N CA -0.136 53.029 53.050 0.191 0.000 0.885 120 N CB 2.408 40.965 38.487 0.116 0.000 1.421 120 N HN 0.100 nan 8.380 nan 0.000 0.503 121 G N 0.762 109.518 108.800 -0.073 0.000 2.451 121 G HA2 0.513 4.475 3.960 0.003 0.000 0.292 121 G HA3 0.513 4.475 3.960 0.003 0.000 0.292 121 G C -1.710 172.916 174.900 -0.455 0.000 1.427 121 G CA -0.596 44.315 45.100 -0.316 0.000 0.792 121 G HN 0.343 nan 8.290 nan 0.000 0.498 122 I N 0.514 120.868 120.570 -0.359 0.000 2.436 122 I HA 0.457 4.629 4.170 0.003 0.000 0.289 122 I C -0.566 175.398 176.117 -0.254 0.000 1.010 122 I CA -0.661 60.481 61.300 -0.264 0.000 1.098 122 I CB 2.045 39.962 38.000 -0.138 0.000 1.266 122 I HN 0.234 nan 8.210 nan 0.000 0.434 123 I N 6.701 127.137 120.570 -0.222 0.000 2.354 123 I HA 0.386 4.557 4.170 0.003 0.000 0.292 123 I C -0.580 175.493 176.117 -0.074 0.000 0.989 123 I CA -0.605 60.607 61.300 -0.147 0.000 1.188 123 I CB 1.403 39.328 38.000 -0.125 0.000 1.342 123 I HN 0.276 nan 8.210 nan 0.000 0.457 124 I N 5.156 125.694 120.570 -0.053 0.000 2.355 124 I HA 0.302 4.474 4.170 0.003 0.000 0.288 124 I C -0.597 175.499 176.117 -0.035 0.000 0.999 124 I CA -0.312 60.966 61.300 -0.037 0.000 1.163 124 I CB 1.340 39.325 38.000 -0.024 0.000 1.316 124 I HN 0.504 nan 8.210 nan 0.000 0.454 125 D N 7.726 128.107 120.400 -0.032 0.000 2.462 125 D HA 0.371 5.012 4.640 0.003 0.000 0.245 125 D C -0.644 175.640 176.300 -0.026 0.000 1.122 125 D CA -0.383 53.599 54.000 -0.030 0.000 0.864 125 D CB 1.090 41.873 40.800 -0.028 0.000 1.098 125 D HN 0.331 nan 8.370 nan 0.000 0.541 126 M N 3.296 122.893 119.600 -0.005 0.000 2.261 126 M HA 0.432 4.913 4.480 0.003 0.000 0.349 126 M C 0.673 176.995 176.300 0.037 0.000 1.305 126 M CA -0.309 54.994 55.300 0.005 0.000 1.240 126 M CB 1.357 34.012 32.600 0.093 0.000 1.394 126 M HN 0.399 nan 8.290 nan 0.000 0.438 127 G N 0.762 109.569 108.800 0.011 0.000 3.264 127 G HA2 0.268 4.229 3.960 0.003 0.000 0.168 127 G HA3 0.268 4.229 3.960 0.003 0.000 0.168 127 G C 0.523 175.450 174.900 0.044 0.000 1.145 127 G CA -0.227 44.896 45.100 0.039 0.000 0.855 127 G HN 0.404 nan 8.290 nan 0.000 0.629 128 T N 1.005 115.584 114.554 0.041 0.000 2.665 128 T HA 0.119 4.471 4.350 0.003 0.000 0.268 128 T C 1.177 175.890 174.700 0.021 0.000 1.035 128 T CA 1.737 63.864 62.100 0.044 0.000 1.151 128 T CB -0.357 68.521 68.868 0.016 0.000 0.862 128 T HN 0.790 nan 8.240 nan 0.000 0.438 129 A N 0.567 123.383 122.820 -0.006 0.000 2.311 129 A HA 0.631 4.953 4.320 0.003 0.000 0.334 129 A C -0.087 177.463 177.584 -0.055 0.000 1.139 129 A CA -0.601 51.416 52.037 -0.033 0.000 0.830 129 A CB 1.038 20.022 19.000 -0.027 0.000 1.234 129 A HN 0.175 nan 8.150 nan 0.000 0.483 130 T N 1.958 116.456 114.554 -0.094 0.000 2.749 130 T HA 0.554 4.905 4.350 0.003 0.000 0.287 130 T C 0.167 174.826 174.700 -0.067 0.000 0.970 130 T CA -0.036 62.000 62.100 -0.107 0.000 0.980 130 T CB 0.622 69.371 68.868 -0.199 0.000 0.924 130 T HN 0.869 nan 8.240 nan 0.000 0.456 131 T N 0.316 114.844 114.554 -0.044 0.000 2.895 131 T HA 0.728 5.080 4.350 0.003 0.000 0.283 131 T C -0.320 174.367 174.700 -0.021 0.000 1.014 131 T CA -0.784 61.303 62.100 -0.021 0.000 1.037 131 T CB 1.207 70.074 68.868 -0.002 0.000 1.006 131 T HN 0.253 nan 8.240 nan 0.000 0.468 132 V N 2.522 122.429 119.914 -0.012 0.000 2.448 132 V HA 0.511 4.633 4.120 0.003 0.000 0.295 132 V C -0.787 175.308 176.094 0.002 0.000 1.025 132 V CA -0.775 61.513 62.300 -0.020 0.000 0.859 132 V CB 1.638 33.443 31.823 -0.031 0.000 0.988 132 V HN 0.958 nan 8.190 nan 0.000 0.431 133 D N 3.608 124.007 120.400 -0.001 0.000 2.649 133 D HA 0.496 5.137 4.640 0.003 0.000 0.249 133 D C -1.080 175.182 176.300 -0.064 0.000 1.112 133 D CA -0.367 53.677 54.000 0.074 0.000 0.850 133 D CB 2.963 43.886 40.800 0.205 0.000 1.399 133 D HN 0.368 nan 8.370 nan 0.000 0.503 134 L N 2.702 123.828 121.223 -0.161 0.000 2.296 134 L HA 0.476 4.817 4.340 0.003 0.000 0.286 134 L C -1.341 175.370 176.870 -0.265 0.000 1.023 134 L CA -0.564 54.108 54.840 -0.280 0.000 0.812 134 L CB 1.630 43.454 42.059 -0.392 0.000 1.223 134 L HN 0.112 nan 8.230 nan 0.000 0.421 135 V N 5.752 125.522 119.914 -0.240 0.000 2.444 135 V HA 0.621 4.742 4.120 0.003 0.000 0.294 135 V C -0.660 175.344 176.094 -0.151 0.000 1.022 135 V CA -0.666 61.541 62.300 -0.155 0.000 0.850 135 V CB 1.810 33.582 31.823 -0.085 0.000 0.992 135 V HN 0.504 nan 8.190 nan 0.000 0.426 136 V N 4.051 123.887 119.914 -0.129 0.000 2.525 136 V HA 0.470 4.591 4.120 0.003 0.000 0.299 136 V C 0.492 176.577 176.094 -0.015 0.000 1.034 136 V CA -0.734 61.522 62.300 -0.073 0.000 0.863 136 V CB 1.463 33.227 31.823 -0.098 0.000 0.999 136 V HN 0.999 nan 8.190 nan 0.000 0.423 137 N N 3.880 122.591 118.700 0.019 0.000 2.716 137 N HA -0.214 4.527 4.740 0.003 0.000 0.250 137 N C 1.079 176.588 175.510 -0.002 0.000 1.033 137 N CA 1.879 54.941 53.050 0.019 0.000 0.727 137 N CB -0.936 37.565 38.487 0.023 0.000 0.950 137 N HN 1.743 nan 8.380 nan 0.000 0.541 138 G N -2.033 106.765 108.800 -0.004 0.000 2.162 138 G HA2 -0.274 3.687 3.960 0.003 0.000 0.260 138 G HA3 -0.274 3.687 3.960 0.003 0.000 0.260 138 G C 0.006 174.847 174.900 -0.099 0.000 0.976 138 G CA 0.717 45.794 45.100 -0.038 0.000 0.655 138 G HN 1.200 nan 8.290 nan 0.000 0.533 139 S N -0.390 115.259 115.700 -0.084 0.000 2.433 139 S HA 0.574 5.046 4.470 0.003 0.000 0.310 139 S C -0.124 174.413 174.600 -0.105 0.000 1.097 139 S CA -0.722 57.415 58.200 -0.104 0.000 1.103 139 S CB 0.598 63.766 63.200 -0.053 0.000 0.992 139 S HN 0.809 nan 8.310 nan 0.000 0.469 140 Y N 4.416 124.546 120.300 -0.283 0.000 2.496 140 Y HA 0.280 4.828 4.550 -0.003 0.000 0.334 140 Y C 1.067 176.930 175.900 -0.062 0.000 1.080 140 Y CA 0.102 58.087 58.100 -0.192 0.000 1.355 140 Y CB 0.679 39.010 38.460 -0.214 0.000 1.193 140 Y HN 0.715 nan 8.280 nan 0.000 0.523 141 E N 4.103 123.940 120.200 -0.606 0.000 2.460 141 E HA 0.273 4.624 4.350 0.003 0.000 0.200 141 E C 0.953 177.231 176.600 -0.536 0.000 1.011 141 E CA 0.702 56.838 56.400 -0.440 0.000 0.912 141 E CB 0.480 29.966 29.700 -0.356 0.000 0.953 141 E HN 0.999 nan 8.360 nan 0.000 0.494 142 G N -0.456 107.710 108.800 -1.057 0.000 2.342 142 G HA2 0.206 4.168 3.960 0.003 0.000 0.220 142 G HA3 0.206 4.168 3.960 0.003 0.000 0.220 142 G C 0.147 174.813 174.900 -0.390 0.000 1.243 142 G CA -0.176 44.551 45.100 -0.621 0.000 1.083 142 G HN 0.520 nan 8.290 nan 0.000 0.500 143 G N -1.688 107.026 108.800 -0.143 0.000 2.498 143 G HA2 0.834 4.796 3.960 0.003 0.000 0.181 143 G HA3 0.834 4.796 3.960 0.003 0.000 0.181 143 G C -0.597 174.288 174.900 -0.026 0.000 1.169 143 G CA 1.352 46.410 45.100 -0.071 0.000 0.992 143 G HN 2.571 nan 8.290 nan 0.000 0.490 144 A N -0.908 121.908 122.820 -0.008 0.000 2.539 144 A HA 0.854 5.176 4.320 0.003 0.000 0.296 144 A C -1.435 176.147 177.584 -0.004 0.000 1.073 144 A CA -0.520 51.513 52.037 -0.007 0.000 0.700 144 A CB 1.387 20.378 19.000 -0.014 0.000 1.296 144 A HN 0.963 nan 8.150 nan 0.000 0.405 145 I N 1.867 122.432 120.570 -0.008 0.000 2.466 145 I HA 0.442 4.613 4.170 0.003 0.000 0.289 145 I C -0.913 175.188 176.117 -0.027 0.000 1.026 145 I CA -0.400 60.891 61.300 -0.016 0.000 1.078 145 I CB 1.707 39.703 38.000 -0.008 0.000 1.249 145 I HN 0.461 nan 8.210 nan 0.000 0.429 146 L N 6.223 127.419 121.223 -0.045 0.000 2.341 146 L HA 0.635 4.977 4.340 0.003 0.000 0.267 146 L C -2.580 174.249 176.870 -0.068 0.000 1.009 146 L CA -2.129 52.676 54.840 -0.058 0.000 0.819 146 L CB 1.694 43.700 42.059 -0.088 0.000 1.323 146 L HN 0.187 nan 8.230 nan 0.000 0.425 147 P HA 0.087 nan 4.420 nan 0.000 0.269 147 P C 0.097 177.333 177.300 -0.107 0.000 1.209 147 P CA -0.001 63.068 63.100 -0.053 0.000 0.776 147 P CB 0.575 32.258 31.700 -0.028 0.000 0.876 148 G N 0.980 109.733 108.800 -0.078 0.000 2.651 148 G HA2 0.130 4.091 3.960 0.003 0.000 0.260 148 G HA3 0.130 4.091 3.960 0.003 0.000 0.260 148 G C 0.404 175.263 174.900 -0.069 0.000 1.216 148 G CA -0.496 44.529 45.100 -0.125 0.000 0.913 148 G HN 0.351 nan 8.290 nan 0.000 0.535 149 F N -0.666 119.334 119.950 0.083 0.000 2.102 149 F HA -0.026 4.504 4.527 0.005 0.000 0.298 149 F C 2.205 178.067 175.800 0.104 0.000 1.105 149 F CA 1.426 59.474 58.000 0.079 0.000 1.239 149 F CB -0.322 38.727 39.000 0.082 0.000 0.991 149 F HN 0.436 nan 8.300 nan 0.000 0.474 150 F N 0.535 120.627 119.950 0.237 0.000 2.134 150 F HA -0.241 4.287 4.527 0.002 0.000 0.299 150 F C 2.510 178.396 175.800 0.144 0.000 1.097 150 F CA 1.478 59.573 58.000 0.159 0.000 1.264 150 F CB -0.486 38.581 39.000 0.112 0.000 1.001 150 F HN -0.062 nan 8.300 nan 0.000 0.479 151 M N -0.326 119.347 119.600 0.122 0.000 2.106 151 M HA -0.312 4.170 4.480 0.003 0.000 0.259 151 M C 2.098 178.393 176.300 -0.007 0.000 1.068 151 M CA 2.054 57.378 55.300 0.040 0.000 1.100 151 M CB -0.200 32.440 32.600 0.066 0.000 1.351 151 M HN 0.300 nan 8.290 nan 0.000 0.404 152 M N -0.406 119.197 119.600 0.005 0.000 2.077 152 M HA -0.164 4.317 4.480 0.003 0.000 0.261 152 M C 2.173 178.461 176.300 -0.020 0.000 1.070 152 M CA 1.947 57.252 55.300 0.009 0.000 1.125 152 M CB -0.631 31.995 32.600 0.044 0.000 1.339 152 M HN 0.454 nan 8.290 nan 0.000 0.409 153 V N -2.337 117.543 119.914 -0.056 0.000 2.407 153 V HA -0.283 3.839 4.120 0.003 0.000 0.248 153 V C 2.344 178.362 176.094 -0.126 0.000 1.055 153 V CA 2.167 64.417 62.300 -0.083 0.000 1.049 153 V CB -1.466 30.311 31.823 -0.076 0.000 0.662 153 V HN 0.534 nan 8.190 nan 0.000 0.455 154 H N 1.808 120.630 119.070 -0.412 0.000 2.387 154 H HA -0.138 4.419 4.556 0.002 0.000 0.299 154 H C 2.525 177.828 175.328 -0.043 0.000 1.090 154 H CA 2.261 58.144 56.048 -0.275 0.000 1.332 154 H CB -0.026 29.433 29.762 -0.506 0.000 1.386 154 H HN 0.701 nan 8.280 nan 0.000 0.516 155 S N 0.362 116.039 115.700 -0.038 0.000 2.382 155 S HA -0.100 4.371 4.470 0.003 0.000 0.228 155 S C 2.443 176.998 174.600 -0.075 0.000 1.027 155 S CA 0.981 59.149 58.200 -0.053 0.000 0.991 155 S CB -0.730 62.472 63.200 0.003 0.000 0.823 155 S HN 0.384 nan 8.310 nan 0.000 0.469 156 L N -0.321 120.883 121.223 -0.032 0.000 2.056 156 L HA 0.047 4.389 4.340 0.003 0.000 0.207 156 L C 2.514 179.392 176.870 0.012 0.000 1.078 156 L CA 1.544 56.381 54.840 -0.006 0.000 0.749 156 L CB -0.603 41.469 42.059 0.022 0.000 0.901 156 L HN 0.321 nan 8.230 nan 0.000 0.433 157 F N 0.855 120.713 119.950 -0.153 0.000 2.075 157 F HA -0.192 4.336 4.527 0.002 0.000 0.297 157 F C 2.673 178.367 175.800 -0.177 0.000 1.113 157 F CA 1.561 59.468 58.000 -0.155 0.000 1.218 157 F CB -0.263 38.631 39.000 -0.177 0.000 0.984 157 F HN -0.121 nan 8.300 nan 0.000 0.472 158 R N 0.216 120.404 120.500 -0.520 0.000 2.148 158 R HA 0.052 4.394 4.340 0.003 0.000 0.223 158 R C 2.247 178.345 176.300 -0.337 0.000 1.088 158 R CA 1.038 56.785 56.100 -0.588 0.000 0.985 158 R CB -1.514 28.488 30.300 -0.497 0.000 0.880 158 R HN 0.459 nan 8.270 nan 0.000 0.451 159 G N 0.557 109.224 108.800 -0.222 0.000 3.042 159 G HA2 -0.029 3.933 3.960 0.003 0.000 0.212 159 G HA3 -0.029 3.933 3.960 0.003 0.000 0.212 159 G C 0.309 175.145 174.900 -0.107 0.000 1.166 159 G CA 0.445 45.465 45.100 -0.134 0.000 0.767 159 G HN 0.368 nan 8.290 nan 0.000 0.546 160 T N -4.571 109.909 114.554 -0.123 0.000 2.901 160 T HA 0.664 5.015 4.350 0.003 0.000 0.293 160 T C 1.108 175.750 174.700 -0.096 0.000 1.084 160 T CA 0.200 62.251 62.100 -0.080 0.000 1.008 160 T CB 1.858 70.702 68.868 -0.039 0.000 1.170 160 T HN 0.097 nan 8.240 nan 0.000 0.509 161 A N 0.932 123.716 122.820 -0.061 0.000 1.898 161 A HA 0.160 4.482 4.320 0.003 0.000 0.214 161 A C 2.056 179.626 177.584 -0.023 0.000 1.183 161 A CA 0.850 52.855 52.037 -0.052 0.000 0.622 161 A CB -0.534 18.446 19.000 -0.034 0.000 0.824 161 A HN 0.852 nan 8.150 nan 0.000 0.444 162 K N -0.840 119.558 120.400 -0.003 0.000 2.352 162 K HA 0.315 4.636 4.320 0.003 0.000 0.194 162 K C -0.281 176.349 176.600 0.050 0.000 1.038 162 K CA -0.139 56.160 56.287 0.021 0.000 1.023 162 K CB 0.136 32.645 32.500 0.014 0.000 0.840 162 K HN 0.349 nan 8.250 nan 0.000 0.519 163 L N 3.694 124.953 121.223 0.060 0.000 2.326 163 L HA 0.257 4.599 4.340 0.003 0.000 0.278 163 L C -2.088 174.904 176.870 0.204 0.000 1.092 163 L CA -2.107 52.790 54.840 0.096 0.000 0.810 163 L CB 0.336 42.440 42.059 0.075 0.000 1.153 163 L HN -0.070 nan 8.230 nan 0.000 0.439 164 P HA 0.149 nan 4.420 nan 0.000 0.278 164 P C -0.889 176.410 177.300 -0.001 0.000 1.266 164 P CA -0.765 62.406 63.100 0.117 0.000 0.807 164 P CB 1.228 32.940 31.700 0.021 0.000 1.094 165 L N 1.475 122.451 121.223 -0.411 0.000 2.315 165 L HA 0.197 4.539 4.340 0.003 0.000 0.283 165 L C -0.584 176.181 176.870 -0.174 0.000 1.089 165 L CA -0.133 54.447 54.840 -0.433 0.000 0.833 165 L CB -0.047 41.519 42.059 -0.822 0.000 1.170 165 L HN 0.026 nan 8.230 nan 0.000 0.442 166 V N 4.337 124.209 119.914 -0.070 0.000 2.532 166 V HA 0.336 4.458 4.120 0.003 0.000 0.295 166 V C 0.155 176.266 176.094 0.028 0.000 1.041 166 V CA -0.884 61.409 62.300 -0.012 0.000 0.926 166 V CB 1.578 33.410 31.823 0.015 0.000 0.992 166 V HN 0.721 nan 8.190 nan 0.000 0.457 167 E N 2.657 122.878 120.200 0.036 0.000 2.384 167 E HA 0.153 4.505 4.350 0.003 0.000 0.266 167 E C -0.575 176.055 176.600 0.050 0.000 1.012 167 E CA 0.009 56.445 56.400 0.060 0.000 0.901 167 E CB 1.099 30.820 29.700 0.035 0.000 0.967 167 E HN 0.429 nan 8.360 nan 0.000 0.435 168 V N 6.147 126.102 119.914 0.068 0.000 2.403 168 V HA 0.142 4.264 4.120 0.003 0.000 0.265 168 V C 0.321 176.373 176.094 -0.070 0.000 1.034 168 V CA 0.439 62.741 62.300 0.003 0.000 1.036 168 V CB -0.252 31.588 31.823 0.028 0.000 1.032 168 V HN 0.550 nan 8.190 nan 0.000 0.478 169 K N 6.544 126.892 120.400 -0.088 0.000 2.550 169 K HA 0.458 4.779 4.320 0.003 0.000 0.252 169 K C -3.010 173.516 176.600 -0.124 0.000 0.943 169 K CA -1.785 54.442 56.287 -0.100 0.000 0.806 169 K CB 2.892 35.368 32.500 -0.039 0.000 1.289 169 K HN 0.261 nan 8.250 nan 0.000 0.435 170 P HA 0.024 nan 4.420 nan 0.000 0.269 170 P C -1.207 175.954 177.300 -0.233 0.000 1.215 170 P CA -0.211 62.767 63.100 -0.203 0.000 0.780 170 P CB 0.748 32.326 31.700 -0.204 0.000 0.898 171 A N 2.196 124.792 122.820 -0.374 0.000 2.363 171 A HA 0.337 4.658 4.320 0.003 0.000 0.270 171 A C 0.193 177.321 177.584 -0.761 0.000 1.121 171 A CA -0.275 51.236 52.037 -0.876 0.000 0.800 171 A CB -0.133 18.174 19.000 -1.156 0.000 1.052 171 A HN 0.606 nan 8.150 nan 0.000 0.493 172 D N 0.786 120.741 120.400 -0.742 0.000 3.035 172 D HA 0.414 5.056 4.640 0.003 0.000 0.290 172 D C -0.647 175.586 176.300 -0.112 0.000 1.360 172 D CA -0.215 53.614 54.000 -0.286 0.000 0.862 172 D CB -0.722 40.033 40.800 -0.074 0.000 1.078 172 D HN 0.283 nan 8.370 nan 0.000 0.487 173 F N -3.651 116.308 119.950 0.014 0.000 2.693 173 F HA 0.462 4.991 4.527 0.003 0.000 0.309 173 F C 0.396 176.217 175.800 0.034 0.000 1.129 173 F CA -1.440 56.571 58.000 0.020 0.000 0.948 173 F CB 0.659 39.667 39.000 0.014 0.000 1.315 173 F HN -0.288 nan 8.300 nan 0.000 0.447 174 V N 0.535 120.604 119.914 0.258 0.000 2.488 174 V HA 0.051 4.172 4.120 0.003 0.000 0.246 174 V C 0.449 176.668 176.094 0.208 0.000 1.046 174 V CA 1.250 63.652 62.300 0.170 0.000 1.053 174 V CB 0.103 31.994 31.823 0.114 0.000 0.679 174 V HN 0.705 nan 8.190 nan 0.000 0.458 175 V N -2.522 117.553 119.914 0.268 0.000 2.841 175 V HA 0.925 5.046 4.120 0.003 0.000 0.310 175 V C -0.014 176.210 176.094 0.217 0.000 1.090 175 V CA -0.489 61.943 62.300 0.219 0.000 0.930 175 V CB 1.101 32.985 31.823 0.102 0.000 1.014 175 V HN 0.148 nan 8.190 nan 0.000 0.425 176 G N 1.968 110.872 108.800 0.173 0.000 2.467 176 G HA2 0.489 4.451 3.960 0.003 0.000 0.257 176 G HA3 0.489 4.451 3.960 0.003 0.000 0.257 176 G C 0.301 175.113 174.900 -0.147 0.000 1.227 176 G CA -0.528 44.518 45.100 -0.090 0.000 0.835 176 G HN 0.771 nan 8.290 nan 0.000 0.556 177 K N 0.416 120.653 120.400 -0.272 0.000 2.374 177 K HA 0.163 4.484 4.320 0.003 0.000 0.202 177 K C -0.120 176.406 176.600 -0.124 0.000 1.040 177 K CA 0.107 56.292 56.287 -0.169 0.000 1.085 177 K CB 0.870 33.256 32.500 -0.190 0.000 0.873 177 K HN 0.809 nan 8.250 nan 0.000 0.539 178 D N -2.509 117.818 120.400 -0.122 0.000 2.643 178 D HA 0.125 4.767 4.640 0.003 0.000 0.283 178 D C 0.675 176.955 176.300 -0.034 0.000 1.242 178 D CA -0.541 53.419 54.000 -0.067 0.000 0.863 178 D CB 0.411 41.171 40.800 -0.066 0.000 1.382 178 D HN -0.274 nan 8.370 nan 0.000 0.444 179 T N -0.241 114.307 114.554 -0.011 0.000 2.720 179 T HA -0.131 4.221 4.350 0.003 0.000 0.268 179 T C 1.328 176.044 174.700 0.026 0.000 1.037 179 T CA 1.658 63.766 62.100 0.012 0.000 1.144 179 T CB -0.212 68.665 68.868 0.016 0.000 0.864 179 T HN 0.459 nan 8.240 nan 0.000 0.444 180 E N 1.174 121.386 120.200 0.020 0.000 2.077 180 E HA -0.154 4.198 4.350 0.003 0.000 0.193 180 E C 2.327 178.975 176.600 0.080 0.000 0.989 180 E CA 1.035 57.459 56.400 0.039 0.000 0.800 180 E CB -0.195 29.520 29.700 0.026 0.000 0.746 180 E HN 0.636 nan 8.360 nan 0.000 0.452 181 E N 0.833 121.069 120.200 0.059 0.000 2.110 181 E HA -0.172 4.179 4.350 0.003 0.000 0.193 181 E C 1.919 178.667 176.600 0.246 0.000 0.988 181 E CA 0.871 57.367 56.400 0.159 0.000 0.804 181 E CB -0.151 29.388 29.700 -0.268 0.000 0.745 181 E HN 0.168 nan 8.360 nan 0.000 0.458 182 N N 0.797 119.569 118.700 0.120 0.000 2.069 182 N HA -0.142 4.600 4.740 0.003 0.000 0.191 182 N C 1.788 177.374 175.510 0.127 0.000 1.031 182 N CA 1.059 54.184 53.050 0.125 0.000 0.852 182 N CB -0.090 38.438 38.487 0.068 0.000 1.018 182 N HN 0.125 nan 8.380 nan 0.000 0.423 183 I N 0.250 120.881 120.570 0.102 0.000 2.315 183 I HA -0.190 3.982 4.170 0.003 0.000 0.248 183 I C 2.154 178.328 176.117 0.096 0.000 1.117 183 I CA 0.821 62.173 61.300 0.086 0.000 1.404 183 I CB -0.114 37.925 38.000 0.065 0.000 1.071 183 I HN 0.105 nan 8.210 nan 0.000 0.419 184 R N 0.301 120.870 120.500 0.114 0.000 2.083 184 R HA -0.207 4.135 4.340 0.003 0.000 0.237 184 R C 2.293 178.623 176.300 0.051 0.000 1.137 184 R CA 1.456 57.605 56.100 0.082 0.000 0.951 184 R CB -0.551 29.817 30.300 0.112 0.000 0.851 184 R HN 0.216 nan 8.270 nan 0.000 0.434 185 L N 0.298 121.579 121.223 0.098 0.000 2.046 185 L HA -0.031 4.311 4.340 0.003 0.000 0.208 185 L C 2.103 179.028 176.870 0.093 0.000 1.077 185 L CA 2.210 57.087 54.840 0.061 0.000 0.747 185 L CB -0.932 41.224 42.059 0.162 0.000 0.896 185 L HN 0.198 nan 8.230 nan 0.000 0.432 186 G N -1.367 107.499 108.800 0.109 0.000 2.402 186 G HA2 -0.141 3.821 3.960 0.003 0.000 0.216 186 G HA3 -0.141 3.821 3.960 0.003 0.000 0.216 186 G C 1.426 176.392 174.900 0.110 0.000 1.162 186 G CA 1.013 46.177 45.100 0.107 0.000 0.777 186 G HN 0.328 nan 8.290 nan 0.000 0.539 187 V N -0.019 119.962 119.914 0.111 0.000 2.374 187 V HA -0.044 4.077 4.120 0.003 0.000 0.241 187 V C 2.869 179.101 176.094 0.230 0.000 1.034 187 V CA 1.196 63.585 62.300 0.149 0.000 1.037 187 V CB 0.170 32.081 31.823 0.147 0.000 0.682 187 V HN 0.226 nan 8.190 nan 0.000 0.463 188 V N 0.521 120.528 119.914 0.156 0.000 2.283 188 V HA -0.153 3.969 4.120 0.003 0.000 0.239 188 V C 2.114 178.256 176.094 0.080 0.000 1.035 188 V CA 2.048 64.419 62.300 0.118 0.000 1.018 188 V CB -0.935 30.791 31.823 -0.161 0.000 0.658 188 V HN 0.528 nan 8.190 nan 0.000 0.459 189 N N 0.906 119.575 118.700 -0.052 0.000 2.104 189 N HA -0.159 4.583 4.740 0.003 0.000 0.190 189 N C 1.906 177.333 175.510 -0.139 0.000 1.024 189 N CA 1.583 54.519 53.050 -0.191 0.000 0.853 189 N CB -0.377 38.000 38.487 -0.183 0.000 1.008 189 N HN 0.553 nan 8.380 nan 0.000 0.424 190 G N 0.850 109.708 108.800 0.096 0.000 2.446 190 G HA2 -0.228 3.733 3.960 0.003 0.000 0.217 190 G HA3 -0.228 3.733 3.960 0.003 0.000 0.217 190 G C 1.735 176.728 174.900 0.156 0.000 1.168 190 G CA 0.804 46.032 45.100 0.213 0.000 0.771 190 G HN 0.228 nan 8.290 nan 0.000 0.551 191 S N -0.210 115.566 115.700 0.127 0.000 2.383 191 S HA -0.079 4.393 4.470 0.003 0.000 0.227 191 S C 2.507 177.140 174.600 0.056 0.000 1.026 191 S CA 1.008 59.249 58.200 0.069 0.000 0.981 191 S CB -0.149 63.051 63.200 0.002 0.000 0.818 191 S HN 0.191 nan 8.310 nan 0.000 0.472 192 V N 0.613 120.561 119.914 0.058 0.000 2.343 192 V HA -0.206 3.916 4.120 0.003 0.000 0.247 192 V C 1.798 177.881 176.094 -0.018 0.000 1.051 192 V CA 1.647 63.937 62.300 -0.017 0.000 1.036 192 V CB -0.854 30.900 31.823 -0.116 0.000 0.654 192 V HN 0.561 nan 8.190 nan 0.000 0.451 193 Y N 0.319 120.646 120.300 0.046 0.000 2.224 193 Y HA -0.212 4.339 4.550 0.002 0.000 0.289 193 Y C 2.556 178.468 175.900 0.020 0.000 1.146 193 Y CA 0.992 59.109 58.100 0.028 0.000 1.182 193 Y CB -0.481 37.993 38.460 0.023 0.000 0.983 193 Y HN 0.236 nan 8.280 nan 0.000 0.524 194 A N 0.409 123.333 122.820 0.173 0.000 1.883 194 A HA -0.190 4.132 4.320 0.003 0.000 0.217 194 A C 2.179 179.799 177.584 0.060 0.000 1.186 194 A CA 1.667 53.759 52.037 0.092 0.000 0.624 194 A CB -1.089 17.942 19.000 0.052 0.000 0.822 194 A HN 0.467 nan 8.150 nan 0.000 0.444 195 L N -0.795 120.454 121.223 0.044 0.000 2.017 195 L HA -0.214 4.127 4.340 0.003 0.000 0.208 195 L C 2.614 179.509 176.870 0.042 0.000 1.073 195 L CA 1.755 56.610 54.840 0.025 0.000 0.745 195 L CB -0.638 41.427 42.059 0.010 0.000 0.894 195 L HN 0.461 nan 8.230 nan 0.000 0.432 196 E N -0.092 120.149 120.200 0.068 0.000 2.160 196 E HA -0.186 4.166 4.350 0.003 0.000 0.195 196 E C 2.197 178.839 176.600 0.070 0.000 0.991 196 E CA 1.017 57.464 56.400 0.077 0.000 0.810 196 E CB -0.280 29.488 29.700 0.113 0.000 0.742 196 E HN 0.588 nan 8.360 nan 0.000 0.466 197 G N 1.071 109.916 108.800 0.074 0.000 2.394 197 G HA2 -0.206 3.756 3.960 0.003 0.000 0.215 197 G HA3 -0.206 3.756 3.960 0.003 0.000 0.215 197 G C 1.588 176.510 174.900 0.037 0.000 1.165 197 G CA 0.397 45.529 45.100 0.053 0.000 0.784 197 G HN 0.100 nan 8.290 nan 0.000 0.535 198 I N 0.558 121.146 120.570 0.031 0.000 2.179 198 I HA -0.120 4.052 4.170 0.003 0.000 0.242 198 I C 2.636 178.765 176.117 0.019 0.000 1.088 198 I CA 0.818 62.129 61.300 0.020 0.000 1.357 198 I CB -0.156 37.849 38.000 0.008 0.000 1.051 198 I HN 0.136 nan 8.210 nan 0.000 0.409 199 I N 0.512 121.094 120.570 0.020 0.000 2.179 199 I HA -0.210 3.962 4.170 0.003 0.000 0.242 199 I C 2.691 178.826 176.117 0.030 0.000 1.088 199 I CA 1.598 62.908 61.300 0.017 0.000 1.357 199 I CB -0.963 37.048 38.000 0.019 0.000 1.051 199 I HN 0.269 nan 8.210 nan 0.000 0.409 200 G N 0.635 109.456 108.800 0.035 0.000 2.446 200 G HA2 -0.309 3.653 3.960 0.003 0.000 0.217 200 G HA3 -0.309 3.653 3.960 0.003 0.000 0.217 200 G C 1.787 176.710 174.900 0.038 0.000 1.168 200 G CA 0.917 46.039 45.100 0.037 0.000 0.771 200 G HN 0.293 nan 8.290 nan 0.000 0.551 201 R N -0.007 120.515 120.500 0.037 0.000 2.092 201 R HA 0.081 4.422 4.340 0.003 0.000 0.231 201 R C 2.574 178.914 176.300 0.066 0.000 1.119 201 R CA 0.939 57.062 56.100 0.039 0.000 0.970 201 R CB -0.315 30.003 30.300 0.031 0.000 0.864 201 R HN 0.430 nan 8.270 nan 0.000 0.440 202 I N 1.011 121.629 120.570 0.081 0.000 2.163 202 I HA -0.314 3.857 4.170 0.003 0.000 0.243 202 I C 2.180 178.409 176.117 0.186 0.000 1.085 202 I CA 1.596 62.986 61.300 0.151 0.000 1.347 202 I CB -0.195 37.838 38.000 0.056 0.000 1.044 202 I HN 0.183 nan 8.210 nan 0.000 0.408 203 K N 0.393 120.853 120.400 0.100 0.000 2.147 203 K HA -0.238 4.084 4.320 0.003 0.000 0.205 203 K C 2.027 178.670 176.600 0.071 0.000 1.049 203 K CA 1.462 57.801 56.287 0.087 0.000 0.936 203 K CB -0.218 32.314 32.500 0.054 0.000 0.722 203 K HN 0.425 nan 8.250 nan 0.000 0.446 204 E N 1.061 121.291 120.200 0.050 0.000 2.110 204 E HA -0.180 4.172 4.350 0.003 0.000 0.193 204 E C 1.744 178.338 176.600 -0.010 0.000 0.988 204 E CA 1.316 57.727 56.400 0.019 0.000 0.804 204 E CB 0.132 29.839 29.700 0.011 0.000 0.745 204 E HN 0.044 nan 8.360 nan 0.000 0.458 205 V N -0.300 119.603 119.914 -0.019 0.000 2.446 205 V HA -0.134 3.988 4.120 0.003 0.000 0.244 205 V C 1.306 177.241 176.094 -0.266 0.000 1.039 205 V CA 1.387 63.582 62.300 -0.175 0.000 1.045 205 V CB -0.391 31.267 31.823 -0.275 0.000 0.681 205 V HN 0.316 nan 8.190 nan 0.000 0.459 206 Y N 0.150 120.442 120.300 -0.015 0.000 2.467 206 Y HA 0.554 5.104 4.550 0.001 0.000 0.250 206 Y C 1.333 177.228 175.900 -0.007 0.000 1.155 206 Y CA 0.388 58.480 58.100 -0.014 0.000 1.249 206 Y CB 0.474 38.920 38.460 -0.023 0.000 1.146 206 Y HN 0.330 nan 8.280 nan 0.000 0.524 207 G N 0.793 109.661 108.800 0.114 0.000 2.757 207 G HA2 -0.275 3.686 3.960 0.003 0.000 0.638 207 G HA3 -0.275 3.686 3.960 0.003 0.000 0.638 207 G C -1.049 173.896 174.900 0.076 0.000 1.344 207 G CA -0.515 44.630 45.100 0.074 0.000 0.855 207 G HN 0.182 nan 8.290 nan 0.000 0.537 208 D N 0.505 120.937 120.400 0.053 0.000 2.498 208 D HA 0.391 5.033 4.640 0.003 0.000 0.229 208 D C 1.115 177.443 176.300 0.046 0.000 1.188 208 D CA -0.019 54.008 54.000 0.045 0.000 1.028 208 D CB -0.544 40.277 40.800 0.035 0.000 1.087 208 D HN 0.556 nan 8.370 nan 0.000 0.510 209 L N 4.041 125.290 121.223 0.043 0.000 2.418 209 L HA 0.403 4.744 4.340 0.003 0.000 0.265 209 L C -1.629 175.266 176.870 0.042 0.000 1.143 209 L CA -1.843 53.020 54.840 0.039 0.000 0.809 209 L CB 0.695 42.755 42.059 0.002 0.000 1.124 209 L HN 0.262 nan 8.230 nan 0.000 0.456 210 P HA 0.105 nan 4.420 nan 0.000 0.275 210 P C -0.919 176.414 177.300 0.054 0.000 1.228 210 P CA -0.201 62.949 63.100 0.083 0.000 0.786 210 P CB 1.224 33.010 31.700 0.143 0.000 0.927 211 V N 3.778 123.725 119.914 0.054 0.000 2.417 211 V HA 0.245 4.366 4.120 0.003 0.000 0.291 211 V C 0.375 176.513 176.094 0.072 0.000 1.024 211 V CA -0.777 61.545 62.300 0.037 0.000 0.861 211 V CB 1.941 33.802 31.823 0.062 0.000 0.985 211 V HN 0.385 nan 8.190 nan 0.000 0.436 212 V N 7.131 127.057 119.914 0.020 0.000 2.435 212 V HA 0.647 4.769 4.120 0.003 0.000 0.290 212 V C -0.728 175.359 176.094 -0.011 0.000 1.030 212 V CA -0.529 61.781 62.300 0.016 0.000 0.881 212 V CB 1.643 33.474 31.823 0.015 0.000 0.983 212 V HN 0.729 nan 8.190 nan 0.000 0.445 213 L N 6.453 127.661 121.223 -0.026 0.000 2.317 213 L HA 0.874 5.216 4.340 0.003 0.000 0.281 213 L C -0.122 176.641 176.870 -0.179 0.000 1.024 213 L CA 0.827 55.623 54.840 -0.073 0.000 0.810 213 L CB 1.857 43.831 42.059 -0.140 0.000 1.240 213 L HN 0.907 nan 8.230 nan 0.000 0.427 214 T N 2.466 116.931 114.554 -0.148 0.000 2.731 214 T HA 0.836 5.188 4.350 0.003 0.000 0.300 214 T C -0.792 173.848 174.700 -0.101 0.000 1.283 214 T CA -0.042 61.921 62.100 -0.229 0.000 1.005 214 T CB 1.116 69.873 68.868 -0.185 0.000 1.420 214 T HN 1.473 nan 8.240 nan 0.000 0.503 215 G N -0.617 108.123 108.800 -0.100 0.000 2.617 215 G HA2 0.281 4.242 3.960 0.003 0.000 0.686 215 G HA3 0.281 4.242 3.960 0.003 0.000 0.686 215 G C 0.679 175.587 174.900 0.013 0.000 1.214 215 G CA 0.058 45.142 45.100 -0.027 0.000 0.796 215 G HN 1.348 nan 8.290 nan 0.000 0.654 216 G N -0.975 107.840 108.800 0.025 0.000 2.559 216 G HA2 0.111 4.073 3.960 0.003 0.000 0.216 216 G HA3 0.111 4.073 3.960 0.003 0.000 0.216 216 G C 1.174 176.118 174.900 0.074 0.000 1.126 216 G CA 1.450 46.569 45.100 0.032 0.000 0.778 216 G HN 0.730 nan 8.290 nan 0.000 0.543 217 Q N 0.157 120.032 119.800 0.125 0.000 2.247 217 Q HA 0.079 4.421 4.340 0.003 0.000 0.211 217 Q C 2.361 178.493 176.000 0.221 0.000 0.861 217 Q CA 0.429 56.351 55.803 0.198 0.000 0.949 217 Q CB 0.633 29.572 28.738 0.336 0.000 1.115 217 Q HN 0.570 nan 8.270 nan 0.000 0.507 218 S N 0.226 116.037 115.700 0.186 0.000 2.425 218 S HA -0.086 4.385 4.470 0.003 0.000 0.225 218 S C 1.861 176.562 174.600 0.169 0.000 1.024 218 S CA 0.620 58.947 58.200 0.211 0.000 0.951 218 S CB 0.028 63.363 63.200 0.226 0.000 0.796 218 S HN 0.071 nan 8.310 nan 0.000 0.498 219 K N 2.164 122.663 120.400 0.164 0.000 2.209 219 K HA -0.000 4.321 4.320 0.003 0.000 0.204 219 K C 1.763 178.331 176.600 -0.054 0.000 1.048 219 K CA 1.472 57.792 56.287 0.055 0.000 0.940 219 K CB -0.810 31.744 32.500 0.091 0.000 0.729 219 K HN 0.710 nan 8.250 nan 0.000 0.451 220 I N -1.739 118.801 120.570 -0.051 0.000 2.830 220 I HA -0.039 4.133 4.170 0.003 0.000 0.263 220 I C 1.265 177.292 176.117 -0.150 0.000 1.230 220 I CA 0.687 61.919 61.300 -0.113 0.000 1.480 220 I CB -0.025 37.889 38.000 -0.144 0.000 1.095 220 I HN -0.039 nan 8.210 nan 0.000 0.455 221 V N -2.826 117.014 119.914 -0.123 0.000 3.253 221 V HA 0.316 4.438 4.120 0.003 0.000 0.320 221 V C 1.878 177.934 176.094 -0.063 0.000 1.442 221 V CA -0.251 61.983 62.300 -0.109 0.000 1.097 221 V CB -0.552 31.213 31.823 -0.096 0.000 1.008 221 V HN 0.328 nan 8.190 nan 0.000 0.463 222 K N 2.610 122.951 120.400 -0.099 0.000 2.089 222 K HA -0.280 4.042 4.320 0.003 0.000 0.210 222 K C 1.843 178.448 176.600 0.009 0.000 1.048 222 K CA 2.600 58.805 56.287 -0.138 0.000 0.926 222 K CB -0.222 32.075 32.500 -0.338 0.000 0.714 222 K HN 0.835 nan 8.250 nan 0.000 0.448 223 D N -0.293 120.086 120.400 -0.035 0.000 2.312 223 D HA -0.171 4.470 4.640 0.003 0.000 0.211 223 D C 1.573 177.868 176.300 -0.008 0.000 0.964 223 D CA 0.900 54.890 54.000 -0.018 0.000 0.877 223 D CB -0.056 40.711 40.800 -0.054 0.000 0.924 223 D HN 0.403 nan 8.370 nan 0.000 0.515 224 M N 0.023 119.613 119.600 -0.017 0.000 2.510 224 M HA 0.246 4.727 4.480 0.003 0.000 0.256 224 M C 0.894 177.191 176.300 -0.004 0.000 1.132 224 M CA 0.164 55.441 55.300 -0.039 0.000 1.105 224 M CB 1.064 33.612 32.600 -0.086 0.000 1.375 224 M HN -0.073 nan 8.290 nan 0.000 0.477 225 I N 1.154 121.760 120.570 0.060 0.000 2.406 225 I HA 0.235 4.407 4.170 0.003 0.000 0.290 225 I C -0.090 176.143 176.117 0.194 0.000 0.999 225 I CA -0.783 60.575 61.300 0.097 0.000 1.124 225 I CB 1.295 39.344 38.000 0.082 0.000 1.289 225 I HN -0.060 nan 8.210 nan 0.000 0.441 226 K N 7.862 128.330 120.400 0.114 0.000 2.436 226 K HA 0.136 4.457 4.320 0.003 0.000 0.282 226 K C -1.079 175.609 176.600 0.145 0.000 1.044 226 K CA 0.184 56.515 56.287 0.074 0.000 1.028 226 K CB 0.209 32.729 32.500 0.033 0.000 0.919 226 K HN 0.682 nan 8.250 nan 0.000 0.474 227 H N 1.678 120.760 119.070 0.019 0.000 2.996 227 H HA 0.220 4.778 4.556 0.003 0.000 0.368 227 H C -0.767 174.577 175.328 0.026 0.000 1.185 227 H CA -0.864 55.201 56.048 0.029 0.000 1.160 227 H CB 1.506 31.303 29.762 0.058 0.000 1.820 227 H HN 0.514 nan 8.280 nan 0.000 0.547 228 E N 1.596 121.831 120.200 0.059 0.000 2.364 228 E HA 0.334 4.686 4.350 0.003 0.000 0.196 228 E C -0.039 176.580 176.600 0.032 0.000 0.990 228 E CA 0.420 56.820 56.400 -0.000 0.000 0.886 228 E CB 0.730 30.442 29.700 0.020 0.000 0.866 228 E HN 0.506 nan 8.360 nan 0.000 0.493 229 I N 0.130 120.768 120.570 0.113 0.000 2.569 229 I HA 0.292 4.464 4.170 0.003 0.000 0.290 229 I C -1.299 174.975 176.117 0.263 0.000 1.088 229 I CA -1.024 60.314 61.300 0.064 0.000 1.047 229 I CB 2.056 39.886 38.000 -0.284 0.000 1.237 229 I HN -0.180 nan 8.210 nan 0.000 0.421 230 F N 5.860 125.881 119.950 0.119 0.000 2.402 230 F HA 0.557 5.086 4.527 0.003 0.000 0.355 230 F C -0.790 175.031 175.800 0.034 0.000 1.123 230 F CA -0.330 57.706 58.000 0.061 0.000 1.021 230 F CB 0.933 39.996 39.000 0.104 0.000 1.160 230 F HN 0.355 nan 8.300 nan 0.000 0.451 231 D N 5.074 125.168 120.400 -0.510 0.000 2.336 231 D HA 0.145 4.786 4.640 0.003 0.000 0.248 231 D C 0.302 176.328 176.300 -0.457 0.000 1.326 231 D CA -0.117 53.689 54.000 -0.324 0.000 0.973 231 D CB 1.007 41.791 40.800 -0.026 0.000 1.255 231 D HN 0.734 nan 8.370 nan 0.000 0.558 232 E N 1.111 120.994 120.200 -0.529 0.000 2.338 232 E HA -0.086 4.265 4.350 0.003 0.000 0.197 232 E C 0.187 176.643 176.600 -0.240 0.000 1.007 232 E CA 0.660 56.820 56.400 -0.399 0.000 0.849 232 E CB 0.454 29.989 29.700 -0.276 0.000 0.774 232 E HN 0.381 nan 8.360 nan 0.000 0.506 233 D N 0.110 120.381 120.400 -0.215 0.000 2.342 233 D HA -0.007 4.634 4.640 0.003 0.000 0.221 233 D C 1.465 177.626 176.300 -0.231 0.000 1.101 233 D CA -0.041 53.800 54.000 -0.266 0.000 0.837 233 D CB 0.358 40.947 40.800 -0.352 0.000 0.938 233 D HN 0.095 nan 8.370 nan 0.000 0.508 234 L N 0.820 121.968 121.223 -0.125 0.000 2.012 234 L HA -0.196 4.145 4.340 0.003 0.000 0.210 234 L C 2.075 178.926 176.870 -0.033 0.000 1.073 234 L CA 1.801 56.629 54.840 -0.020 0.000 0.748 234 L CB -0.770 41.310 42.059 0.034 0.000 0.891 234 L HN -0.052 nan 8.230 nan 0.000 0.431 235 T N -0.171 114.341 114.554 -0.070 0.000 2.708 235 T HA -0.139 4.212 4.350 0.003 0.000 0.266 235 T C 1.971 176.621 174.700 -0.084 0.000 1.037 235 T CA 1.557 63.622 62.100 -0.059 0.000 1.146 235 T CB -0.253 68.573 68.868 -0.070 0.000 0.865 235 T HN 0.158 nan 8.240 nan 0.000 0.435 236 I N 1.503 121.974 120.570 -0.165 0.000 2.226 236 I HA -0.127 4.044 4.170 0.003 0.000 0.245 236 I C 2.308 178.301 176.117 -0.206 0.000 1.100 236 I CA 1.461 62.639 61.300 -0.203 0.000 1.374 236 I CB -0.895 36.915 38.000 -0.317 0.000 1.057 236 I HN 0.315 nan 8.210 nan 0.000 0.413 237 K N 0.483 120.695 120.400 -0.312 0.000 2.063 237 K HA -0.162 4.159 4.320 0.003 0.000 0.208 237 K C 2.154 178.827 176.600 0.121 0.000 1.048 237 K CA 1.560 57.775 56.287 -0.120 0.000 0.928 237 K CB -0.547 31.932 32.500 -0.035 0.000 0.713 237 K HN 0.439 nan 8.250 nan 0.000 0.442 238 G N 0.787 109.670 108.800 0.137 0.000 2.418 238 G HA2 -0.205 3.757 3.960 0.003 0.000 0.217 238 G HA3 -0.205 3.757 3.960 0.003 0.000 0.217 238 G C 1.566 176.564 174.900 0.163 0.000 1.158 238 G CA 0.696 45.917 45.100 0.203 0.000 0.771 238 G HN 0.098 nan 8.290 nan 0.000 0.545 239 V N 0.018 119.980 119.914 0.080 0.000 2.295 239 V HA -0.231 3.891 4.120 0.003 0.000 0.246 239 V C 2.277 178.432 176.094 0.102 0.000 1.049 239 V CA 1.915 64.249 62.300 0.055 0.000 1.024 239 V CB -0.779 31.051 31.823 0.012 0.000 0.648 239 V HN 0.521 nan 8.190 nan 0.000 0.447 240 Y N 0.513 120.852 120.300 0.064 0.000 2.097 240 Y HA -0.295 4.257 4.550 0.003 0.000 0.282 240 Y C 2.783 178.694 175.900 0.019 0.000 1.152 240 Y CA 2.251 60.415 58.100 0.108 0.000 1.136 240 Y CB -0.400 38.129 38.460 0.115 0.000 0.975 240 Y HN 0.332 nan 8.280 nan 0.000 0.498 241 H N -1.131 117.992 119.070 0.089 0.000 2.353 241 H HA -0.185 4.372 4.556 0.002 0.000 0.300 241 H C 2.154 177.409 175.328 -0.122 0.000 1.090 241 H CA 1.786 57.809 56.048 -0.043 0.000 1.327 241 H CB -0.983 28.850 29.762 0.119 0.000 1.383 241 H HN 0.515 nan 8.280 nan 0.000 0.508 242 F N 0.889 120.812 119.950 -0.045 0.000 2.134 242 F HA -0.211 4.317 4.527 0.002 0.000 0.299 242 F C 2.335 177.962 175.800 -0.289 0.000 1.097 242 F CA 1.309 59.242 58.000 -0.113 0.000 1.264 242 F CB -0.358 38.598 39.000 -0.073 0.000 1.001 242 F HN 0.073 nan 8.300 nan 0.000 0.479 243 C N -0.844 118.254 119.300 -0.337 0.000 2.504 243 C HA 0.083 4.545 4.460 0.003 0.000 0.279 243 C C 1.808 176.094 174.990 -1.174 0.000 1.358 243 C CA 0.280 58.786 59.018 -0.853 0.000 1.747 243 C CB -1.163 25.795 27.740 -1.304 0.000 2.037 243 C HN 0.457 nan 8.230 nan 0.000 0.503 244 F N 0.558 120.178 119.950 -0.551 0.000 2.798 244 F HA 0.431 4.961 4.527 0.005 0.000 0.328 244 F C 1.447 176.872 175.800 -0.624 0.000 1.098 244 F CA 0.182 57.747 58.000 -0.723 0.000 1.172 244 F CB -0.912 37.366 39.000 -1.204 0.000 1.072 244 F HN 0.287 nan 8.300 nan 0.000 0.555 245 G N 0.000 108.563 108.800 -0.395 0.000 5.446 245 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 245 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 245 G CA 0.000 45.007 45.100 -0.156 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925