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 1hl7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYITVGNENS TPIELYYEDQ GSGQPVVLIH GYPLDGHSWE RQTRELLAQG DATA SEQUENCE YRVITYDRRG FGGSSKVNTG YDYDTFAADL HTVLETLDLR DVVLVGFSMG DATA SEQUENCE TGELARYVAR YGHERVAKLA FLASLEPFLV QRDDNPEGVP QEVFDGIEAA DATA SEQUENCE AKGDRFAWFT DFYKNFYNLD ENLGSRISEQ AVTGSWNVAI GSAPVAAYAV DATA SEQUENCE VPAWIEDFRS DVEAVRAAGK PTLILHGTKD NILPIDATAR RFHQAVPEAD DATA SEQUENCE YVEVEGAPHG LLWTHADEVN AALKTFLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.628 174.900 -0.454 0.000 0.946 1 G CA 0.000 44.737 45.100 -0.604 0.000 0.502 2 Y N -0.722 119.707 120.300 0.214 0.000 2.477 2 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 2 Y C 0.172 176.221 175.900 0.248 0.000 0.981 2 Y CA -0.718 57.549 58.100 0.279 0.000 1.033 2 Y CB 2.624 41.193 38.460 0.181 0.000 1.245 2 Y HN 0.454 nan 8.280 nan 0.000 0.455 3 I N 2.247 122.972 120.570 0.259 0.000 2.436 3 I HA 0.303 4.473 4.170 0.000 0.000 0.289 3 I C -0.536 175.620 176.117 0.065 0.000 1.010 3 I CA -0.599 60.721 61.300 0.033 0.000 1.098 3 I CB 2.063 39.917 38.000 -0.243 0.000 1.266 3 I HN 0.564 nan 8.210 nan 0.000 0.434 4 T N 5.601 120.178 114.554 0.038 0.000 2.794 4 T HA 0.183 4.533 4.350 0.000 0.000 0.296 4 T C 0.877 175.572 174.700 -0.007 0.000 0.949 4 T CA -0.353 61.765 62.100 0.030 0.000 1.101 4 T CB 1.088 69.969 68.868 0.021 0.000 0.905 4 T HN 0.557 nan 8.240 nan 0.000 0.516 5 V N 0.287 120.203 119.914 0.004 0.000 3.432 5 V HA 0.739 4.859 4.120 0.000 0.000 0.298 5 V C 0.656 176.751 176.094 0.002 0.000 1.464 5 V CA 0.524 62.816 62.300 -0.012 0.000 1.046 5 V CB -0.277 31.539 31.823 -0.010 0.000 0.887 5 V HN 1.044 nan 8.190 nan 0.000 0.441 6 G N 1.386 110.190 108.800 0.007 0.000 2.344 6 G HA2 0.341 4.301 3.960 0.000 0.000 0.282 6 G HA3 0.341 4.301 3.960 0.000 0.000 0.282 6 G C -1.765 173.137 174.900 0.004 0.000 1.281 6 G CA -0.397 44.706 45.100 0.005 0.000 0.877 6 G HN 0.965 nan 8.290 nan 0.000 0.494 7 N N -0.975 117.724 118.700 -0.001 0.000 2.242 7 N HA 0.564 5.304 4.740 0.000 0.000 0.292 7 N C -1.195 174.311 175.510 -0.008 0.000 1.125 7 N CA -0.800 52.249 53.050 -0.003 0.000 0.783 7 N CB 2.956 41.442 38.487 -0.002 0.000 1.558 7 N HN 0.641 nan 8.380 nan 0.000 0.472 8 E N 2.233 122.429 120.200 -0.007 0.000 2.141 8 E HA 0.267 4.617 4.350 0.000 0.000 0.259 8 E C -0.460 176.137 176.600 -0.005 0.000 0.883 8 E CA -0.465 55.930 56.400 -0.009 0.000 0.744 8 E CB 0.191 29.886 29.700 -0.009 0.000 1.150 8 E HN 0.708 nan 8.360 nan 0.000 0.420 9 N N 1.639 120.336 118.700 -0.005 0.000 1.156 9 N HA -0.349 4.391 4.740 0.000 0.000 0.125 9 N C 0.918 176.427 175.510 -0.003 0.000 0.726 9 N CA 2.222 55.270 53.050 -0.003 0.000 0.887 9 N CB -1.461 37.026 38.487 -0.001 0.000 1.163 9 N HN 0.596 nan 8.380 nan 0.000 0.564 10 S N -0.712 114.987 115.700 -0.002 0.000 2.607 10 S HA 0.108 4.578 4.470 0.000 0.000 0.224 10 S C 0.680 175.277 174.600 -0.005 0.000 0.969 10 S CA 1.020 59.218 58.200 -0.003 0.000 0.927 10 S CB -0.756 62.443 63.200 -0.002 0.000 0.772 10 S HN 0.838 nan 8.310 nan 0.000 0.533 11 T N 0.727 115.278 114.554 -0.005 0.000 2.823 11 T HA 0.598 4.948 4.350 0.000 0.000 0.279 11 T C -3.198 171.498 174.700 -0.007 0.000 0.998 11 T CA -2.508 59.587 62.100 -0.008 0.000 0.994 11 T CB 1.743 70.606 68.868 -0.008 0.000 0.960 11 T HN -0.033 nan 8.240 nan 0.000 0.448 12 P HA 0.316 nan 4.420 nan 0.000 0.275 12 P C -0.448 176.854 177.300 0.004 0.000 1.227 12 P CA -0.513 62.585 63.100 -0.004 0.000 0.781 12 P CB 0.691 32.387 31.700 -0.008 0.000 0.906 13 I N 2.888 123.468 120.570 0.016 0.000 2.312 13 I HA 0.197 4.367 4.170 0.000 0.000 0.291 13 I C 0.840 176.998 176.117 0.068 0.000 1.031 13 I CA -0.001 61.321 61.300 0.038 0.000 1.293 13 I CB 0.269 38.286 38.000 0.030 0.000 1.403 13 I HN 0.192 nan 8.210 nan 0.000 0.484 14 E N 7.352 127.616 120.200 0.106 0.000 2.176 14 E HA 0.518 4.868 4.350 0.000 0.000 0.267 14 E C -1.087 175.734 176.600 0.370 0.000 0.893 14 E CA -0.756 55.764 56.400 0.200 0.000 0.761 14 E CB 2.638 32.389 29.700 0.085 0.000 1.133 14 E HN 0.478 nan 8.360 nan 0.000 0.409 15 L N 3.425 124.868 121.223 0.366 0.000 2.282 15 L HA 0.337 4.678 4.340 0.000 0.000 0.288 15 L C -0.336 176.752 176.870 0.363 0.000 1.033 15 L CA -1.018 54.046 54.840 0.375 0.000 0.807 15 L CB 0.354 42.551 42.059 0.231 0.000 1.209 15 L HN 0.565 nan 8.230 nan 0.000 0.423 16 Y N 5.137 125.519 120.300 0.136 0.000 2.425 16 Y HA 0.272 4.822 4.550 0.000 0.000 0.331 16 Y C -0.513 175.414 175.900 0.046 0.000 1.157 16 Y CA -0.214 57.678 58.100 -0.348 0.000 1.372 16 Y CB 0.348 38.626 38.460 -0.302 0.000 1.253 16 Y HN 0.429 nan 8.280 nan 0.000 0.536 17 Y N 1.911 121.579 120.300 -1.055 0.000 2.625 17 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 17 Y C -1.752 173.696 175.900 -0.754 0.000 1.123 17 Y CA -1.639 56.078 58.100 -0.640 0.000 1.046 17 Y CB 1.188 39.510 38.460 -0.230 0.000 1.299 17 Y HN 0.594 nan 8.280 nan 0.000 0.464 18 E N 0.985 120.927 120.200 -0.430 0.000 2.288 18 E HA 0.371 4.721 4.350 0.000 0.000 0.268 18 E C -1.916 174.608 176.600 -0.126 0.000 0.885 18 E CA -1.057 55.127 56.400 -0.359 0.000 0.767 18 E CB 2.363 31.996 29.700 -0.111 0.000 1.220 18 E HN 0.597 nan 8.360 nan 0.000 0.427 19 D N 2.277 122.598 120.400 -0.133 0.000 2.386 19 D HA 0.168 4.808 4.640 0.000 0.000 0.247 19 D C -1.379 174.913 176.300 -0.014 0.000 1.336 19 D CA -0.265 53.735 54.000 0.001 0.000 0.976 19 D CB 0.776 41.618 40.800 0.071 0.000 1.257 19 D HN 0.338 nan 8.370 nan 0.000 0.570 20 Q N 1.449 121.254 119.800 0.007 0.000 2.423 20 Q HA 0.725 5.065 4.340 0.000 0.000 0.278 20 Q C 0.270 176.280 176.000 0.017 0.000 1.097 20 Q CA -0.952 54.855 55.803 0.007 0.000 0.809 20 Q CB 2.425 31.171 28.738 0.013 0.000 1.391 20 Q HN 0.639 nan 8.270 nan 0.000 0.428 21 G N 0.812 109.619 108.800 0.011 0.000 2.693 21 G HA2 -0.160 3.800 3.960 0.000 0.000 0.226 21 G HA3 -0.160 3.800 3.960 0.000 0.000 0.226 21 G C -0.829 174.074 174.900 0.005 0.000 1.354 21 G CA -0.356 44.751 45.100 0.011 0.000 0.873 21 G HN 0.604 nan 8.290 nan 0.000 0.562 22 S N -0.695 115.001 115.700 -0.005 0.000 2.564 22 S HA 1.021 5.491 4.470 0.000 0.000 0.274 22 S C 0.531 175.107 174.600 -0.040 0.000 1.124 22 S CA 0.686 58.876 58.200 -0.017 0.000 0.869 22 S CB 1.595 64.780 63.200 -0.025 0.000 1.105 22 S HN 2.802 nan 8.310 nan 0.000 0.472 23 G N 1.169 109.945 108.800 -0.041 0.000 2.318 23 G HA2 0.046 4.006 3.960 0.000 0.000 0.367 23 G HA3 0.046 4.006 3.960 0.000 0.000 0.367 23 G C -1.121 173.768 174.900 -0.019 0.000 1.260 23 G CA -0.858 44.194 45.100 -0.080 0.000 1.055 23 G HN 0.798 nan 8.290 nan 0.000 0.484 24 Q N 1.117 120.910 119.800 -0.013 0.000 2.286 24 Q HA 0.384 4.724 4.340 0.000 0.000 0.290 24 Q C -2.013 174.088 176.000 0.169 0.000 1.049 24 Q CA -0.859 55.004 55.803 0.101 0.000 0.923 24 Q CB 0.646 29.500 28.738 0.193 0.000 1.183 24 Q HN 0.324 nan 8.270 nan 0.000 0.383 25 P HA 0.065 nan 4.420 nan 0.000 0.276 25 P C -1.297 176.021 177.300 0.029 0.000 1.235 25 P CA -0.075 63.059 63.100 0.056 0.000 0.772 25 P CB 0.947 32.658 31.700 0.018 0.000 0.871 26 V N 4.708 124.617 119.914 -0.008 0.000 2.444 26 V HA 0.272 4.392 4.120 0.000 0.000 0.294 26 V C 0.054 176.076 176.094 -0.121 0.000 1.022 26 V CA -0.725 61.513 62.300 -0.102 0.000 0.850 26 V CB 2.222 33.935 31.823 -0.183 0.000 0.992 26 V HN 0.221 nan 8.190 nan 0.000 0.426 27 V N 6.628 126.460 119.914 -0.137 0.000 2.370 27 V HA 0.484 4.604 4.120 0.000 0.000 0.283 27 V C -0.177 175.771 176.094 -0.242 0.000 1.023 27 V CA -0.427 61.799 62.300 -0.124 0.000 0.857 27 V CB 1.581 33.371 31.823 -0.055 0.000 0.985 27 V HN 0.640 nan 8.190 nan 0.000 0.443 28 L N 6.335 127.326 121.223 -0.388 0.000 2.307 28 L HA 0.636 4.976 4.340 0.000 0.000 0.284 28 L C -0.567 176.070 176.870 -0.387 0.000 1.023 28 L CA -0.418 53.942 54.840 -0.800 0.000 0.810 28 L CB 1.622 42.653 42.059 -1.713 0.000 1.231 28 L HN 0.464 nan 8.230 nan 0.000 0.423 29 I N 2.350 122.907 120.570 -0.020 0.000 2.411 29 I HA 0.222 4.392 4.170 0.000 0.000 0.284 29 I C -0.012 176.364 176.117 0.432 0.000 1.012 29 I CA -0.764 60.580 61.300 0.073 0.000 1.119 29 I CB 1.259 39.230 38.000 -0.047 0.000 1.261 29 I HN 0.689 nan 8.210 nan 0.000 0.448 30 H N 4.164 123.483 119.070 0.414 0.000 2.660 30 H HA 0.617 5.173 4.556 0.000 0.000 0.374 30 H C 0.418 175.833 175.328 0.145 0.000 1.291 30 H CA -0.424 55.785 56.048 0.268 0.000 1.437 30 H CB 0.528 30.339 29.762 0.081 0.000 1.509 30 H HN 0.558 nan 8.280 nan 0.000 0.614 31 G N -0.780 108.236 108.800 0.360 0.000 2.502 31 G HA2 0.257 4.217 3.960 0.000 0.000 0.305 31 G HA3 0.257 4.217 3.960 0.000 0.000 0.305 31 G C -1.345 173.694 174.900 0.232 0.000 1.190 31 G CA -0.935 44.325 45.100 0.267 0.000 0.933 31 G HN 0.772 nan 8.290 nan 0.000 0.503 32 Y N 1.448 121.720 120.300 -0.046 0.000 2.411 32 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 32 Y C -1.643 174.235 175.900 -0.037 0.000 1.186 32 Y CA -1.510 56.506 58.100 -0.140 0.000 1.381 32 Y CB 1.756 40.220 38.460 0.006 0.000 1.273 32 Y HN 0.280 nan 8.280 nan 0.000 0.546 33 P HA 0.215 nan 4.420 nan 0.000 0.253 33 P C -0.812 176.329 177.300 -0.265 0.000 1.863 33 P CA 0.195 62.866 63.100 -0.714 0.000 1.145 33 P CB 0.146 31.094 31.700 -1.254 0.000 1.666 34 L N 0.223 121.360 121.223 -0.144 0.000 2.985 34 L HA 0.522 4.862 4.340 0.000 0.000 0.201 34 L C 0.929 177.550 176.870 -0.415 0.000 1.291 34 L CA -0.405 54.336 54.840 -0.165 0.000 1.141 34 L CB 0.203 42.212 42.059 -0.084 0.000 2.131 34 L HN 0.065 nan 8.230 nan 0.000 0.538 35 D N -2.200 117.880 120.400 -0.532 0.000 2.812 35 D HA 0.189 4.829 4.640 0.000 0.000 0.318 35 D C 0.624 176.650 176.300 -0.456 0.000 1.234 35 D CA -0.066 53.462 54.000 -0.788 0.000 0.989 35 D CB 0.596 41.169 40.800 -0.379 0.000 1.442 35 D HN 0.417 nan 8.370 nan 0.000 0.537 36 G N -1.223 107.440 108.800 -0.229 0.000 2.448 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 36 G C 1.021 176.040 174.900 0.199 0.000 1.127 36 G CA 0.931 46.100 45.100 0.115 0.000 0.766 36 G HN 0.666 nan 8.290 nan 0.000 0.552 37 H N 0.562 119.704 119.070 0.119 0.000 2.521 37 H HA -0.032 4.525 4.556 0.000 0.000 0.286 37 H C 2.754 178.137 175.328 0.092 0.000 1.034 37 H CA 0.732 56.845 56.048 0.110 0.000 1.278 37 H CB 0.295 30.086 29.762 0.049 0.000 1.386 37 H HN 0.530 nan 8.280 nan 0.000 0.567 38 S N -0.139 115.617 115.700 0.093 0.000 2.469 38 S HA -0.184 4.286 4.470 0.000 0.000 0.238 38 S C 1.267 175.841 174.600 -0.043 0.000 0.998 38 S CA 0.561 58.740 58.200 -0.034 0.000 0.957 38 S CB -0.414 62.676 63.200 -0.184 0.000 0.764 38 S HN 0.505 nan 8.310 nan 0.000 0.514 39 W N 2.964 124.315 121.300 0.085 0.000 3.180 39 W HA 0.203 4.863 4.660 0.000 0.000 0.254 39 W C 2.056 178.626 176.519 0.085 0.000 1.318 39 W CA -0.019 57.362 57.345 0.060 0.000 1.608 39 W CB -0.154 29.337 29.460 0.051 0.000 1.124 39 W HN 0.597 nan 8.180 nan 0.000 0.694 40 E N 0.751 121.144 120.200 0.321 0.000 2.130 40 E HA -0.272 4.078 4.350 0.000 0.000 0.196 40 E C 1.744 178.438 176.600 0.156 0.000 0.998 40 E CA 1.321 57.864 56.400 0.239 0.000 0.806 40 E CB -0.572 29.264 29.700 0.226 0.000 0.738 40 E HN 0.338 nan 8.360 nan 0.000 0.459 41 R N 0.081 120.651 120.500 0.116 0.000 2.189 41 R HA -0.050 4.290 4.340 0.000 0.000 0.218 41 R C 2.048 178.369 176.300 0.034 0.000 1.074 41 R CA 1.334 57.425 56.100 -0.016 0.000 0.991 41 R CB 0.019 30.206 30.300 -0.188 0.000 0.883 41 R HN 0.220 nan 8.270 nan 0.000 0.457 42 Q N -0.876 119.002 119.800 0.131 0.000 2.134 42 Q HA 0.041 4.381 4.340 0.000 0.000 0.195 42 Q C 1.981 178.044 176.000 0.104 0.000 0.958 42 Q CA 1.358 57.247 55.803 0.142 0.000 0.840 42 Q CB -0.168 28.741 28.738 0.284 0.000 0.918 42 Q HN 0.102 nan 8.270 nan 0.000 0.467 43 T N 1.838 116.474 114.554 0.137 0.000 2.665 43 T HA -0.237 4.113 4.350 0.000 0.000 0.268 43 T C 1.665 176.402 174.700 0.062 0.000 1.035 43 T CA 1.915 64.065 62.100 0.083 0.000 1.151 43 T CB -0.290 68.653 68.868 0.124 0.000 0.862 43 T HN 0.433 nan 8.240 nan 0.000 0.438 44 R N 1.172 121.709 120.500 0.061 0.000 2.120 44 R HA -0.047 4.293 4.340 0.000 0.000 0.234 44 R C 1.892 178.213 176.300 0.035 0.000 1.123 44 R CA 1.264 57.388 56.100 0.040 0.000 0.975 44 R CB -0.325 29.990 30.300 0.025 0.000 0.866 44 R HN 0.307 nan 8.270 nan 0.000 0.446 45 E N 1.514 121.735 120.200 0.035 0.000 2.072 45 E HA -0.036 4.314 4.350 0.000 0.000 0.190 45 E C 2.306 178.943 176.600 0.062 0.000 0.982 45 E CA 0.826 57.248 56.400 0.036 0.000 0.803 45 E CB -0.202 29.514 29.700 0.027 0.000 0.755 45 E HN 0.394 nan 8.360 nan 0.000 0.453 46 L N 0.531 121.792 121.223 0.063 0.000 2.083 46 L HA -0.139 4.201 4.340 0.000 0.000 0.209 46 L C 2.605 179.574 176.870 0.166 0.000 1.083 46 L CA 0.741 55.644 54.840 0.104 0.000 0.752 46 L CB -0.489 41.575 42.059 0.009 0.000 0.899 46 L HN 0.089 nan 8.230 nan 0.000 0.433 47 L N -0.182 121.098 121.223 0.095 0.000 2.046 47 L HA -0.200 4.140 4.340 0.000 0.000 0.208 47 L C 2.863 179.766 176.870 0.054 0.000 1.077 47 L CA 1.225 56.109 54.840 0.073 0.000 0.747 47 L CB -0.684 41.402 42.059 0.046 0.000 0.896 47 L HN 0.245 nan 8.230 nan 0.000 0.432 48 A N -0.694 122.155 122.820 0.049 0.000 2.019 48 A HA -0.216 4.104 4.320 0.000 0.000 0.219 48 A C 2.106 179.708 177.584 0.029 0.000 1.164 48 A CA 1.261 53.315 52.037 0.029 0.000 0.644 48 A CB -0.368 18.646 19.000 0.023 0.000 0.805 48 A HN 0.498 nan 8.150 nan 0.000 0.449 49 Q N -1.485 118.359 119.800 0.074 0.000 2.482 49 Q HA 0.245 4.585 4.340 0.000 0.000 0.209 49 Q C 0.904 176.866 176.000 -0.063 0.000 0.961 49 Q CA 0.381 56.230 55.803 0.076 0.000 0.945 49 Q CB 0.046 28.923 28.738 0.232 0.000 1.012 49 Q HN 0.871 nan 8.270 nan 0.000 0.515 50 G N 0.078 108.831 108.800 -0.078 0.000 2.165 50 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 50 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 50 G C -0.652 174.014 174.900 -0.391 0.000 1.035 50 G CA -0.434 44.541 45.100 -0.208 0.000 0.744 50 G HN 0.237 nan 8.290 nan 0.000 0.501 51 Y N -0.674 119.613 120.300 -0.022 0.000 2.453 51 Y HA 0.663 5.213 4.550 0.000 0.000 0.326 51 Y C 0.928 176.813 175.900 -0.024 0.000 1.186 51 Y CA -1.078 57.006 58.100 -0.027 0.000 1.200 51 Y CB 1.068 39.508 38.460 -0.034 0.000 1.247 51 Y HN 0.192 nan 8.280 nan 0.000 0.482 52 R N 1.856 122.438 120.500 0.137 0.000 2.202 52 R HA 0.536 4.876 4.340 0.000 0.000 0.334 52 R C -1.870 174.473 176.300 0.072 0.000 1.036 52 R CA -0.284 55.861 56.100 0.074 0.000 0.878 52 R CB 0.231 30.560 30.300 0.048 0.000 1.067 52 R HN 0.545 nan 8.270 nan 0.000 0.457 53 V N 7.369 127.310 119.914 0.045 0.000 2.370 53 V HA 0.377 4.497 4.120 0.000 0.000 0.283 53 V C 0.125 176.220 176.094 0.001 0.000 1.023 53 V CA -0.586 61.716 62.300 0.003 0.000 0.857 53 V CB 1.431 33.251 31.823 -0.004 0.000 0.985 53 V HN 0.710 nan 8.190 nan 0.000 0.443 54 I N 4.723 125.285 120.570 -0.013 0.000 2.404 54 I HA 0.596 4.766 4.170 0.000 0.000 0.293 54 I C 0.281 176.404 176.117 0.010 0.000 0.992 54 I CA -0.144 61.179 61.300 0.037 0.000 1.149 54 I CB 2.378 40.417 38.000 0.064 0.000 1.315 54 I HN 0.748 nan 8.210 nan 0.000 0.446 55 T N 2.591 117.182 114.554 0.062 0.000 2.907 55 T HA 0.728 5.078 4.350 0.000 0.000 0.292 55 T C -0.889 173.938 174.700 0.211 0.000 1.043 55 T CA -0.675 61.467 62.100 0.069 0.000 1.003 55 T CB 1.842 70.752 68.868 0.071 0.000 1.084 55 T HN 0.507 nan 8.240 nan 0.000 0.483 56 Y N -1.001 119.374 120.300 0.124 0.000 2.609 56 Y HA 0.785 5.335 4.550 0.000 0.000 0.342 56 Y C -1.535 174.534 175.900 0.282 0.000 1.058 56 Y CA -1.418 56.772 58.100 0.151 0.000 1.055 56 Y CB 1.033 39.548 38.460 0.092 0.000 1.292 56 Y HN 0.462 nan 8.280 nan 0.000 0.476 57 D N 2.061 122.690 120.400 0.383 0.000 2.232 57 D HA 0.267 4.907 4.640 0.000 0.000 0.242 57 D C -0.440 176.160 176.300 0.500 0.000 1.093 57 D CA -0.522 53.716 54.000 0.396 0.000 0.845 57 D CB 1.531 42.529 40.800 0.331 0.000 1.124 57 D HN 0.651 nan 8.370 nan 0.000 0.467 58 R N 1.711 122.510 120.500 0.499 0.000 2.679 58 R HA 0.043 4.384 4.340 0.000 0.000 0.268 58 R C 0.368 176.987 176.300 0.531 0.000 1.044 58 R CA -0.541 55.776 56.100 0.361 0.000 1.105 58 R CB 0.625 30.916 30.300 -0.014 0.000 0.989 58 R HN 0.489 nan 8.270 nan 0.000 0.447 59 R N 2.235 123.014 120.500 0.466 0.000 2.583 59 R HA 0.078 4.418 4.340 0.000 0.000 0.274 59 R C 0.677 177.275 176.300 0.497 0.000 0.998 59 R CA 0.528 56.862 56.100 0.389 0.000 1.081 59 R CB 0.119 30.563 30.300 0.240 0.000 0.940 59 R HN 0.880 nan 8.270 nan 0.000 0.413 60 G N 1.401 110.376 108.800 0.292 0.000 2.217 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 60 G C -0.272 174.380 174.900 -0.414 0.000 0.990 60 G CA 0.137 45.267 45.100 0.049 0.000 0.627 60 G HN 0.550 nan 8.290 nan 0.000 0.522 61 F N 0.049 120.117 119.950 0.197 0.000 2.579 61 F HA 0.626 5.153 4.527 0.000 0.000 0.324 61 F C 1.427 177.254 175.800 0.047 0.000 1.058 61 F CA 0.332 58.393 58.000 0.102 0.000 0.944 61 F CB 1.473 40.580 39.000 0.179 0.000 1.245 61 F HN 0.793 nan 8.300 nan 0.000 0.477 62 G N 1.339 110.197 108.800 0.098 0.000 2.651 62 G HA2 -0.272 3.688 3.960 0.000 0.000 0.315 62 G HA3 -0.272 3.688 3.960 0.000 0.000 0.315 62 G C 1.122 176.012 174.900 -0.016 0.000 1.258 62 G CA 0.243 45.329 45.100 -0.023 0.000 1.002 62 G HN 1.401 nan 8.290 nan 0.000 0.551 63 G N 0.009 108.789 108.800 -0.034 0.000 3.141 63 G HA2 0.464 4.424 3.960 0.000 0.000 0.218 63 G HA3 0.464 4.424 3.960 0.000 0.000 0.218 63 G C 0.708 175.790 174.900 0.304 0.000 1.170 63 G CA 1.373 46.470 45.100 -0.005 0.000 0.769 63 G HN 0.859 nan 8.290 nan 0.000 0.546 64 S N 0.062 115.945 115.700 0.306 0.000 2.652 64 S HA 0.451 4.921 4.470 0.000 0.000 0.270 64 S C 0.637 175.384 174.600 0.245 0.000 1.243 64 S CA -0.478 57.950 58.200 0.379 0.000 0.999 64 S CB 1.309 64.737 63.200 0.381 0.000 0.973 64 S HN 0.214 nan 8.310 nan 0.000 0.544 65 S N 2.210 118.037 115.700 0.212 0.000 2.558 65 S HA 0.016 4.486 4.470 0.000 0.000 0.293 65 S C 0.236 174.895 174.600 0.097 0.000 1.292 65 S CA 0.002 58.271 58.200 0.115 0.000 1.063 65 S CB 0.053 63.303 63.200 0.083 0.000 0.831 65 S HN 0.357 nan 8.310 nan 0.000 0.499 66 K N 3.366 123.802 120.400 0.059 0.000 2.518 66 K HA 0.187 4.507 4.320 0.000 0.000 0.244 66 K C 0.223 176.860 176.600 0.062 0.000 1.232 66 K CA -0.247 56.067 56.287 0.044 0.000 1.189 66 K CB -0.774 31.730 32.500 0.006 0.000 1.737 66 K HN 0.515 nan 8.250 nan 0.000 0.333 67 V N -1.368 118.598 119.914 0.086 0.000 3.214 67 V HA 0.228 4.348 4.120 0.000 0.000 0.306 67 V C 1.165 177.343 176.094 0.141 0.000 1.078 67 V CA -0.506 61.826 62.300 0.053 0.000 1.077 67 V CB 0.956 32.755 31.823 -0.041 0.000 1.121 67 V HN 0.390 nan 8.190 nan 0.000 0.468 68 N N 0.001 118.756 118.700 0.091 0.000 2.388 68 N HA 0.090 4.830 4.740 0.000 0.000 0.176 68 N C 0.531 176.137 175.510 0.160 0.000 1.062 68 N CA 0.747 53.886 53.050 0.147 0.000 0.895 68 N CB 0.251 38.778 38.487 0.067 0.000 1.018 68 N HN 1.136 nan 8.380 nan 0.000 0.456 69 T N -4.676 109.869 114.554 -0.015 0.000 2.907 69 T HA 0.588 4.938 4.350 0.000 0.000 0.290 69 T C 0.701 175.212 174.700 -0.316 0.000 1.066 69 T CA -0.205 61.844 62.100 -0.085 0.000 1.012 69 T CB 1.504 70.342 68.868 -0.051 0.000 1.184 69 T HN 0.189 nan 8.240 nan 0.000 0.522 70 G N 0.154 108.794 108.800 -0.266 0.000 2.132 70 G HA2 -0.212 3.748 3.960 0.000 0.000 0.228 70 G HA3 -0.212 3.748 3.960 0.000 0.000 0.228 70 G C -0.221 174.314 174.900 -0.609 0.000 1.000 70 G CA -0.019 44.857 45.100 -0.374 0.000 0.693 70 G HN 0.824 nan 8.290 nan 0.000 0.515 71 Y N 2.008 122.147 120.300 -0.267 0.000 2.735 71 Y HA 0.459 5.009 4.550 0.000 0.000 0.354 71 Y C 0.749 176.327 175.900 -0.536 0.000 1.288 71 Y CA -0.264 57.642 58.100 -0.324 0.000 1.836 71 Y CB -0.122 38.342 38.460 0.006 0.000 1.920 71 Y HN 0.554 nan 8.280 nan 0.000 0.438 72 D N -3.375 116.448 120.400 -0.961 0.000 2.609 72 D HA 0.164 4.804 4.640 0.000 0.000 0.239 72 D C -0.262 175.598 176.300 -0.733 0.000 1.229 72 D CA -0.801 52.862 54.000 -0.561 0.000 0.808 72 D CB 0.466 41.111 40.800 -0.258 0.000 1.448 72 D HN -0.033 nan 8.370 nan 0.000 0.433 73 Y N 0.263 120.539 120.300 -0.040 0.000 2.373 73 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 73 Y C 1.496 177.493 175.900 0.162 0.000 1.129 73 Y CA 0.999 59.245 58.100 0.243 0.000 1.226 73 Y CB -0.120 38.608 38.460 0.447 0.000 1.000 73 Y HN 0.461 nan 8.280 nan 0.000 0.549 74 D N -0.842 119.641 120.400 0.137 0.000 2.104 74 D HA -0.156 4.484 4.640 0.000 0.000 0.194 74 D C 2.097 178.465 176.300 0.114 0.000 0.994 74 D CA 1.970 56.041 54.000 0.119 0.000 0.830 74 D CB -0.440 40.377 40.800 0.028 0.000 0.959 74 D HN 0.245 nan 8.370 nan 0.000 0.452 75 T N 0.440 114.959 114.554 -0.059 0.000 2.812 75 T HA -0.089 4.261 4.350 0.000 0.000 0.264 75 T C 1.701 176.437 174.700 0.061 0.000 1.042 75 T CA 0.543 62.599 62.100 -0.072 0.000 1.140 75 T CB -0.329 68.384 68.868 -0.258 0.000 0.870 75 T HN 0.034 nan 8.240 nan 0.000 0.445 76 F N 1.946 121.951 119.950 0.093 0.000 2.161 76 F HA 0.058 4.586 4.527 0.000 0.000 0.300 76 F C 2.637 178.586 175.800 0.249 0.000 1.089 76 F CA 0.201 58.282 58.000 0.135 0.000 1.282 76 F CB -1.289 37.734 39.000 0.038 0.000 1.010 76 F HN 0.157 nan 8.300 nan 0.000 0.485 77 A N -0.118 123.013 122.820 0.518 0.000 1.929 77 A HA 0.067 4.387 4.320 0.000 0.000 0.216 77 A C 2.459 180.271 177.584 0.380 0.000 1.176 77 A CA 1.444 53.802 52.037 0.535 0.000 0.628 77 A CB -1.188 18.190 19.000 0.630 0.000 0.816 77 A HN 0.271 nan 8.150 nan 0.000 0.444 78 A N 0.285 123.297 122.820 0.320 0.000 1.902 78 A HA -0.199 4.121 4.320 0.000 0.000 0.217 78 A C 1.750 179.362 177.584 0.048 0.000 1.181 78 A CA 1.973 54.082 52.037 0.120 0.000 0.623 78 A CB -0.592 18.526 19.000 0.197 0.000 0.818 78 A HN 0.448 nan 8.150 nan 0.000 0.443 79 D N -0.454 120.010 120.400 0.107 0.000 2.097 79 D HA -0.136 4.504 4.640 0.000 0.000 0.195 79 D C 1.849 178.089 176.300 -0.099 0.000 0.989 79 D CA 1.372 55.394 54.000 0.036 0.000 0.827 79 D CB -0.472 40.418 40.800 0.151 0.000 0.966 79 D HN 0.356 nan 8.370 nan 0.000 0.456 80 L N 0.527 121.744 121.223 -0.010 0.000 2.046 80 L HA -0.166 4.174 4.340 0.000 0.000 0.208 80 L C 2.193 178.950 176.870 -0.188 0.000 1.077 80 L CA 1.852 56.604 54.840 -0.146 0.000 0.747 80 L CB -0.811 41.263 42.059 0.025 0.000 0.896 80 L HN 0.213 nan 8.230 nan 0.000 0.432 81 H N -1.109 117.857 119.070 -0.174 0.000 2.319 81 H HA -0.183 4.373 4.556 0.000 0.000 0.297 81 H C 1.737 176.943 175.328 -0.202 0.000 1.097 81 H CA 2.101 58.037 56.048 -0.188 0.000 1.285 81 H CB 0.108 29.418 29.762 -0.752 0.000 1.368 81 H HN 0.399 nan 8.280 nan 0.000 0.495 82 T N 0.702 115.061 114.554 -0.324 0.000 2.788 82 T HA -0.100 4.250 4.350 0.000 0.000 0.268 82 T C 2.309 176.807 174.700 -0.335 0.000 1.044 82 T CA 1.123 63.021 62.100 -0.336 0.000 1.139 82 T CB -0.354 68.401 68.868 -0.189 0.000 0.867 82 T HN 0.139 nan 8.240 nan 0.000 0.454 83 V N 1.722 121.412 119.914 -0.373 0.000 2.255 83 V HA -0.168 3.952 4.120 0.000 0.000 0.247 83 V C 2.485 178.363 176.094 -0.360 0.000 1.051 83 V CA 1.661 63.694 62.300 -0.445 0.000 1.018 83 V CB -0.693 30.744 31.823 -0.643 0.000 0.641 83 V HN 0.464 nan 8.190 nan 0.000 0.445 84 L N -0.335 120.699 121.223 -0.315 0.000 2.093 84 L HA -0.182 4.158 4.340 0.000 0.000 0.208 84 L C 2.576 179.327 176.870 -0.199 0.000 1.085 84 L CA 1.944 56.648 54.840 -0.227 0.000 0.755 84 L CB -0.600 41.351 42.059 -0.179 0.000 0.904 84 L HN 0.456 nan 8.230 nan 0.000 0.435 85 E N -0.021 120.014 120.200 -0.274 0.000 2.072 85 E HA -0.176 4.174 4.350 0.000 0.000 0.190 85 E C 1.991 178.482 176.600 -0.181 0.000 0.982 85 E CA 1.612 57.868 56.400 -0.239 0.000 0.803 85 E CB 0.142 29.613 29.700 -0.382 0.000 0.755 85 E HN 0.340 nan 8.360 nan 0.000 0.453 86 T N 1.272 115.700 114.554 -0.210 0.000 2.746 86 T HA -0.086 4.264 4.350 0.000 0.000 0.267 86 T C 1.700 176.314 174.700 -0.143 0.000 1.039 86 T CA 0.977 62.977 62.100 -0.168 0.000 1.142 86 T CB -0.054 68.694 68.868 -0.200 0.000 0.866 86 T HN 0.176 nan 8.240 nan 0.000 0.444 87 L N 0.733 121.853 121.223 -0.172 0.000 2.558 87 L HA 0.133 4.473 4.340 0.000 0.000 0.225 87 L C 0.680 177.503 176.870 -0.079 0.000 1.128 87 L CA 0.065 54.831 54.840 -0.124 0.000 0.868 87 L CB -0.353 41.611 42.059 -0.158 0.000 1.006 87 L HN 0.209 nan 8.230 nan 0.000 0.454 88 D N 1.390 121.740 120.400 -0.084 0.000 2.697 88 D HA -0.207 4.433 4.640 0.000 0.000 0.235 88 D C -0.239 176.041 176.300 -0.035 0.000 1.167 88 D CA 0.557 54.526 54.000 -0.052 0.000 0.656 88 D CB -0.918 39.862 40.800 -0.034 0.000 1.025 88 D HN 0.153 nan 8.370 nan 0.000 0.419 89 L N 1.050 122.246 121.223 -0.045 0.000 2.349 89 L HA 0.425 4.765 4.340 0.000 0.000 0.275 89 L C 1.300 178.169 176.870 -0.001 0.000 1.115 89 L CA -0.324 54.500 54.840 -0.027 0.000 0.820 89 L CB 0.944 42.975 42.059 -0.046 0.000 1.135 89 L HN -0.018 nan 8.230 nan 0.000 0.445 90 R N 1.334 121.842 120.500 0.012 0.000 2.854 90 R HA 0.242 4.582 4.340 0.000 0.000 0.271 90 R C -0.613 175.707 176.300 0.033 0.000 0.996 90 R CA -0.988 55.130 56.100 0.030 0.000 0.961 90 R CB 1.317 31.634 30.300 0.029 0.000 1.182 90 R HN 0.630 nan 8.270 nan 0.000 0.479 91 D N 0.228 120.656 120.400 0.046 0.000 2.723 91 D HA -0.137 4.503 4.640 0.000 0.000 0.236 91 D C -1.007 175.314 176.300 0.036 0.000 1.138 91 D CA 0.527 54.553 54.000 0.043 0.000 0.676 91 D CB -0.557 40.263 40.800 0.034 0.000 1.069 91 D HN 0.213 nan 8.370 nan 0.000 0.430 92 V N 0.314 120.248 119.914 0.034 0.000 2.546 92 V HA 0.352 4.472 4.120 0.000 0.000 0.284 92 V C 1.020 177.114 176.094 0.000 0.000 1.050 92 V CA -0.793 61.513 62.300 0.009 0.000 0.981 92 V CB 1.882 33.698 31.823 -0.012 0.000 0.990 92 V HN 0.074 nan 8.190 nan 0.000 0.474 93 V N 6.528 126.425 119.914 -0.029 0.000 2.385 93 V HA 0.318 4.438 4.120 0.000 0.000 0.269 93 V C 0.071 176.119 176.094 -0.077 0.000 1.043 93 V CA -0.262 62.008 62.300 -0.050 0.000 0.906 93 V CB 0.934 32.690 31.823 -0.112 0.000 0.995 93 V HN 0.582 nan 8.190 nan 0.000 0.467 94 L N 5.924 127.107 121.223 -0.068 0.000 2.289 94 L HA 0.616 4.956 4.340 0.000 0.000 0.285 94 L C -0.530 176.245 176.870 -0.158 0.000 1.049 94 L CA -0.541 54.229 54.840 -0.118 0.000 0.804 94 L CB 1.683 43.674 42.059 -0.114 0.000 1.195 94 L HN 0.347 nan 8.230 nan 0.000 0.428 95 V N 2.116 121.918 119.914 -0.188 0.000 2.483 95 V HA 0.656 4.776 4.120 0.000 0.000 0.297 95 V C 0.313 176.361 176.094 -0.076 0.000 1.027 95 V CA -0.517 61.677 62.300 -0.178 0.000 0.855 95 V CB 1.668 33.331 31.823 -0.267 0.000 0.995 95 V HN 0.875 nan 8.190 nan 0.000 0.424 96 G N 2.894 111.705 108.800 0.018 0.000 2.448 96 G HA2 0.725 4.685 3.960 0.000 0.000 0.324 96 G HA3 0.725 4.685 3.960 0.000 0.000 0.324 96 G C -1.694 173.436 174.900 0.384 0.000 1.203 96 G CA -0.546 44.667 45.100 0.189 0.000 0.954 96 G HN 0.551 nan 8.290 nan 0.000 0.480 97 F N 2.414 122.523 119.950 0.265 0.000 2.529 97 F HA 0.614 5.141 4.527 0.000 0.000 0.320 97 F C 0.765 176.560 175.800 -0.009 0.000 1.118 97 F CA 0.318 58.347 58.000 0.047 0.000 0.915 97 F CB 2.074 40.926 39.000 -0.246 0.000 1.161 97 F HN 0.884 nan 8.300 nan 0.000 0.445 98 S N 4.380 119.511 115.700 -0.948 0.000 4.112 98 S HA -0.385 4.085 4.470 0.000 0.000 0.602 98 S C 1.594 176.027 174.600 -0.279 0.000 1.939 98 S CA 1.831 59.604 58.200 -0.712 0.000 4.230 98 S CB -1.263 61.342 63.200 -0.992 0.000 0.245 98 S HN 0.901 nan 8.310 nan 0.000 0.530 99 M N 1.072 120.563 119.600 -0.181 0.000 2.143 99 M HA -0.153 4.327 4.480 0.000 0.000 0.258 99 M C 2.214 178.553 176.300 0.066 0.000 1.071 99 M CA 2.107 57.405 55.300 -0.003 0.000 1.088 99 M CB -1.026 31.565 32.600 -0.015 0.000 1.360 99 M HN 0.751 nan 8.290 nan 0.000 0.404 100 G N -0.367 108.430 108.800 -0.006 0.000 2.470 100 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 100 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 100 G C 1.430 176.377 174.900 0.079 0.000 1.121 100 G CA 1.426 46.558 45.100 0.053 0.000 0.766 100 G HN 0.586 nan 8.290 nan 0.000 0.553 101 T N -1.614 112.966 114.554 0.043 0.000 2.962 101 T HA 0.086 4.436 4.350 0.000 0.000 0.270 101 T C 2.370 177.040 174.700 -0.049 0.000 1.088 101 T CA 1.412 63.577 62.100 0.109 0.000 1.127 101 T CB -0.242 68.750 68.868 0.207 0.000 0.883 101 T HN 0.178 nan 8.240 nan 0.000 0.493 102 G N 1.206 109.836 108.800 -0.283 0.000 2.402 102 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 102 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 102 G C 1.468 176.348 174.900 -0.033 0.000 1.162 102 G CA 0.614 45.260 45.100 -0.756 0.000 0.777 102 G HN 0.507 nan 8.290 nan 0.000 0.539 103 E N -0.046 120.368 120.200 0.357 0.000 2.070 103 E HA -0.114 4.236 4.350 0.000 0.000 0.197 103 E C 2.463 179.277 176.600 0.357 0.000 1.004 103 E CA 0.700 57.376 56.400 0.459 0.000 0.805 103 E CB -0.286 29.628 29.700 0.357 0.000 0.744 103 E HN 0.291 nan 8.360 nan 0.000 0.451 104 L N 0.119 121.477 121.223 0.226 0.000 1.989 104 L HA -0.187 4.153 4.340 0.000 0.000 0.211 104 L C 2.196 179.301 176.870 0.392 0.000 1.071 104 L CA 2.128 57.096 54.840 0.212 0.000 0.749 104 L CB -0.971 41.011 42.059 -0.127 0.000 0.890 104 L HN 0.157 nan 8.230 nan 0.000 0.431 105 A N -1.067 121.996 122.820 0.405 0.000 1.897 105 A HA -0.198 4.122 4.320 0.000 0.000 0.215 105 A C 2.436 180.214 177.584 0.322 0.000 1.181 105 A CA 1.534 53.785 52.037 0.357 0.000 0.620 105 A CB -0.452 18.637 19.000 0.149 0.000 0.821 105 A HN 0.299 nan 8.150 nan 0.000 0.443 106 R N -1.319 119.398 120.500 0.361 0.000 2.115 106 R HA -0.136 4.204 4.340 0.000 0.000 0.230 106 R C 1.855 178.362 176.300 0.345 0.000 1.111 106 R CA 1.842 58.160 56.100 0.363 0.000 0.976 106 R CB -1.008 29.576 30.300 0.474 0.000 0.870 106 R HN 0.632 nan 8.270 nan 0.000 0.445 107 Y N -0.278 120.220 120.300 0.329 0.000 2.145 107 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 107 Y C 1.873 177.947 175.900 0.289 0.000 1.145 107 Y CA 1.938 60.260 58.100 0.370 0.000 1.148 107 Y CB -0.368 38.276 38.460 0.306 0.000 0.981 107 Y HN -0.107 nan 8.280 nan 0.000 0.507 108 V N 0.646 120.717 119.914 0.261 0.000 2.332 108 V HA -0.349 3.771 4.120 0.000 0.000 0.248 108 V C 2.647 178.755 176.094 0.023 0.000 1.055 108 V CA 1.864 64.254 62.300 0.150 0.000 1.038 108 V CB -1.579 30.420 31.823 0.293 0.000 0.651 108 V HN 0.598 nan 8.190 nan 0.000 0.450 109 A N -0.355 122.495 122.820 0.051 0.000 1.873 109 A HA -0.140 4.180 4.320 0.000 0.000 0.215 109 A C 2.385 179.882 177.584 -0.146 0.000 1.186 109 A CA 1.322 53.350 52.037 -0.015 0.000 0.616 109 A CB -0.366 18.649 19.000 0.025 0.000 0.823 109 A HN 0.406 nan 8.150 nan 0.000 0.442 110 R N -2.214 118.150 120.500 -0.226 0.000 2.161 110 R HA 0.042 4.382 4.340 0.000 0.000 0.213 110 R C 0.726 176.490 176.300 -0.893 0.000 1.055 110 R CA 1.064 56.850 56.100 -0.523 0.000 0.996 110 R CB -0.182 29.768 30.300 -0.583 0.000 0.901 110 R HN 0.707 nan 8.270 nan 0.000 0.456 111 Y N -0.814 119.242 120.300 -0.407 0.000 2.527 111 Y HA 0.328 4.878 4.550 0.000 0.000 0.247 111 Y C 1.054 176.663 175.900 -0.485 0.000 1.138 111 Y CA 0.240 58.003 58.100 -0.563 0.000 1.228 111 Y CB 0.873 38.822 38.460 -0.852 0.000 1.252 111 Y HN 0.178 nan 8.280 nan 0.000 0.531 112 G N 1.056 109.676 108.800 -0.300 0.000 2.796 112 G HA2 -0.302 3.658 3.960 0.000 0.000 0.571 112 G HA3 -0.302 3.658 3.960 0.000 0.000 0.571 112 G C -0.114 174.736 174.900 -0.083 0.000 1.370 112 G CA 0.038 45.014 45.100 -0.207 0.000 0.856 112 G HN 0.631 nan 8.290 nan 0.000 0.538 113 H N -1.128 117.974 119.070 0.054 0.000 2.549 113 H HA 0.376 4.932 4.556 0.000 0.000 0.279 113 H C 1.725 177.132 175.328 0.133 0.000 1.018 113 H CA 0.927 57.050 56.048 0.126 0.000 1.175 113 H CB 0.219 30.049 29.762 0.114 0.000 1.485 113 H HN 0.775 nan 8.280 nan 0.000 0.543 114 E N 2.202 122.464 120.200 0.102 0.000 2.086 114 E HA -0.279 4.071 4.350 0.000 0.000 0.200 114 E C 1.391 178.098 176.600 0.178 0.000 1.012 114 E CA 1.409 57.888 56.400 0.132 0.000 0.812 114 E CB -0.032 29.711 29.700 0.072 0.000 0.743 114 E HN 0.591 nan 8.360 nan 0.000 0.453 115 R N 0.078 120.704 120.500 0.211 0.000 2.317 115 R HA 0.162 4.502 4.340 0.000 0.000 0.208 115 R C -0.054 176.341 176.300 0.159 0.000 0.914 115 R CA -0.110 56.093 56.100 0.172 0.000 1.060 115 R CB 0.867 31.276 30.300 0.182 0.000 1.015 115 R HN 0.003 nan 8.270 nan 0.000 0.498 116 V N 0.807 120.845 119.914 0.207 0.000 2.407 116 V HA 0.219 4.339 4.120 0.000 0.000 0.278 116 V C 0.803 176.970 176.094 0.121 0.000 1.037 116 V CA -0.067 62.336 62.300 0.171 0.000 0.900 116 V CB 1.391 33.359 31.823 0.241 0.000 0.983 116 V HN 0.201 nan 8.190 nan 0.000 0.459 117 A N 5.206 128.071 122.820 0.075 0.000 1.901 117 A HA 0.320 4.640 4.320 0.000 0.000 0.210 117 A C 0.844 178.450 177.584 0.037 0.000 1.208 117 A CA 0.688 52.751 52.037 0.044 0.000 0.644 117 A CB 0.286 19.297 19.000 0.019 0.000 0.863 117 A HN 0.698 nan 8.150 nan 0.000 0.454 118 K N -1.115 119.314 120.400 0.048 0.000 2.536 118 K HA 0.694 5.014 4.320 0.000 0.000 0.269 118 K C -1.914 174.776 176.600 0.151 0.000 0.965 118 K CA -0.475 55.870 56.287 0.098 0.000 0.860 118 K CB 2.111 34.593 32.500 -0.031 0.000 1.423 118 K HN 0.150 nan 8.250 nan 0.000 0.438 119 L N 1.354 122.726 121.223 0.248 0.000 2.410 119 L HA 0.687 5.027 4.340 0.000 0.000 0.270 119 L C -1.010 175.855 176.870 -0.007 0.000 0.983 119 L CA -0.871 54.001 54.840 0.054 0.000 0.822 119 L CB 2.089 44.205 42.059 0.095 0.000 1.285 119 L HN 0.751 nan 8.230 nan 0.000 0.409 120 A N 3.270 125.963 122.820 -0.212 0.000 2.335 120 A HA 0.816 5.136 4.320 0.000 0.000 0.304 120 A C -1.333 176.090 177.584 -0.267 0.000 1.118 120 A CA -0.274 51.621 52.037 -0.236 0.000 0.757 120 A CB 0.595 19.505 19.000 -0.150 0.000 1.188 120 A HN 0.508 nan 8.150 nan 0.000 0.460 121 F N 2.762 122.703 119.950 -0.016 0.000 2.375 121 F HA 0.508 5.035 4.527 0.000 0.000 0.361 121 F C -0.135 175.713 175.800 0.079 0.000 1.117 121 F CA -0.369 57.690 58.000 0.098 0.000 1.037 121 F CB 1.610 40.750 39.000 0.233 0.000 1.192 121 F HN 0.350 nan 8.300 nan 0.000 0.452 122 L N 3.659 125.032 121.223 0.250 0.000 2.305 122 L HA 0.675 5.015 4.340 0.000 0.000 0.284 122 L C 0.422 177.314 176.870 0.036 0.000 1.013 122 L CA -1.336 53.608 54.840 0.174 0.000 0.819 122 L CB 1.634 43.858 42.059 0.275 0.000 1.227 122 L HN 0.820 nan 8.230 nan 0.000 0.417 123 A N 2.466 125.204 122.820 -0.137 0.000 2.416 123 A HA -0.147 4.173 4.320 0.000 0.000 0.293 123 A C 0.427 177.909 177.584 -0.171 0.000 1.452 123 A CA 0.443 52.172 52.037 -0.513 0.000 0.738 123 A CB -1.900 16.648 19.000 -0.754 0.000 1.123 123 A HN 0.651 nan 8.150 nan 0.000 0.389 124 S N -0.056 115.760 115.700 0.194 0.000 2.601 124 S HA 0.514 4.985 4.470 0.000 0.000 0.271 124 S C 1.577 176.224 174.600 0.078 0.000 1.305 124 S CA -0.123 58.179 58.200 0.171 0.000 1.022 124 S CB 1.091 64.489 63.200 0.331 0.000 0.940 124 S HN 0.511 nan 8.310 nan 0.000 0.525 125 L N 0.706 121.862 121.223 -0.112 0.000 2.179 125 L HA 0.039 4.379 4.340 0.000 0.000 0.208 125 L C 0.822 177.591 176.870 -0.167 0.000 1.096 125 L CA 0.862 55.628 54.840 -0.123 0.000 0.779 125 L CB -0.241 41.704 42.059 -0.191 0.000 0.922 125 L HN 0.572 nan 8.230 nan 0.000 0.443 126 E N 0.411 120.333 120.200 -0.464 0.000 2.408 126 E HA -0.026 4.324 4.350 0.000 0.000 0.259 126 E C -1.556 174.836 176.600 -0.347 0.000 1.110 126 E CA -0.888 55.140 56.400 -0.619 0.000 0.929 126 E CB 0.349 29.083 29.700 -1.611 0.000 0.971 126 E HN -0.050 nan 8.360 nan 0.000 0.438 127 P HA 0.087 nan 4.420 nan 0.000 0.238 127 P C -0.532 176.900 177.300 0.221 0.000 1.183 127 P CA 0.481 63.535 63.100 -0.078 0.000 0.813 127 P CB 0.651 32.340 31.700 -0.018 0.000 0.944 128 F N 0.673 120.638 119.950 0.025 0.000 3.306 128 F HA 0.212 4.739 4.527 0.000 0.000 0.370 128 F C 0.089 175.908 175.800 0.031 0.000 1.251 128 F CA -1.495 56.528 58.000 0.038 0.000 1.276 128 F CB 0.206 39.203 39.000 -0.005 0.000 1.682 128 F HN -0.364 nan 8.300 nan 0.000 0.697 129 L N 5.005 126.330 121.223 0.170 0.000 2.240 129 L HA 0.321 4.661 4.340 0.000 0.000 0.211 129 L C 0.015 176.834 176.870 -0.085 0.000 1.106 129 L CA 1.344 56.206 54.840 0.036 0.000 0.793 129 L CB 0.011 42.123 42.059 0.088 0.000 0.927 129 L HN 0.335 nan 8.230 nan 0.000 0.446 130 V N 0.792 120.507 119.914 -0.332 0.000 2.481 130 V HA 0.214 4.334 4.120 0.000 0.000 0.286 130 V C 0.128 175.971 176.094 -0.417 0.000 1.042 130 V CA -0.637 61.510 62.300 -0.256 0.000 0.928 130 V CB 1.309 32.982 31.823 -0.250 0.000 0.986 130 V HN 0.421 nan 8.190 nan 0.000 0.462 131 Q N 5.746 125.451 119.800 -0.158 0.000 2.300 131 Q HA 0.264 4.604 4.340 0.000 0.000 0.280 131 Q C -0.585 175.313 176.000 -0.170 0.000 1.033 131 Q CA 0.227 55.934 55.803 -0.159 0.000 0.903 131 Q CB 0.398 29.106 28.738 -0.050 0.000 1.195 131 Q HN 0.644 nan 8.270 nan 0.000 0.386 132 R N 2.636 123.036 120.500 -0.167 0.000 2.831 132 R HA 0.174 4.514 4.340 0.000 0.000 0.266 132 R C -0.102 176.182 176.300 -0.027 0.000 1.051 132 R CA -0.731 55.324 56.100 -0.075 0.000 0.943 132 R CB 0.461 30.739 30.300 -0.036 0.000 1.228 132 R HN 0.679 nan 8.270 nan 0.000 0.467 133 D N 1.014 121.417 120.400 0.005 0.000 2.149 133 D HA -0.160 4.480 4.640 0.000 0.000 0.198 133 D C 0.917 177.229 176.300 0.020 0.000 0.990 133 D CA 1.718 55.725 54.000 0.011 0.000 0.839 133 D CB 0.081 40.891 40.800 0.015 0.000 0.948 133 D HN 0.545 nan 8.370 nan 0.000 0.460 134 D N -0.825 119.602 120.400 0.045 0.000 2.325 134 D HA -0.039 4.601 4.640 0.000 0.000 0.225 134 D C -0.087 176.259 176.300 0.077 0.000 1.096 134 D CA -0.074 53.963 54.000 0.062 0.000 0.844 134 D CB -0.498 40.349 40.800 0.079 0.000 0.925 134 D HN -0.030 nan 8.370 nan 0.000 0.513 135 N N 0.543 119.259 118.700 0.027 0.000 2.673 135 N HA 0.161 4.901 4.740 0.000 0.000 0.265 135 N C -2.180 173.288 175.510 -0.069 0.000 1.709 135 N CA -1.227 51.810 53.050 -0.021 0.000 0.792 135 N CB 1.313 39.717 38.487 -0.139 0.000 1.286 135 N HN -0.202 nan 8.380 nan 0.000 0.506 136 P HA -0.056 nan 4.420 nan 0.000 0.226 136 P C 0.165 177.447 177.300 -0.030 0.000 1.153 136 P CA 1.009 64.092 63.100 -0.028 0.000 0.777 136 P CB 0.488 32.181 31.700 -0.011 0.000 0.794 137 E N 0.022 120.205 120.200 -0.029 0.000 2.481 137 E HA 0.134 4.484 4.350 0.000 0.000 0.195 137 E C 1.487 178.070 176.600 -0.027 0.000 1.047 137 E CA 0.105 56.493 56.400 -0.019 0.000 0.867 137 E CB -0.663 29.034 29.700 -0.006 0.000 0.858 137 E HN 0.239 nan 8.360 nan 0.000 0.513 138 G N 0.294 109.054 108.800 -0.066 0.000 2.651 138 G HA2 0.265 4.225 3.960 0.000 0.000 0.260 138 G HA3 0.265 4.225 3.960 0.000 0.000 0.260 138 G C -0.217 174.683 174.900 0.001 0.000 1.216 138 G CA -0.648 44.409 45.100 -0.072 0.000 0.913 138 G HN 0.022 nan 8.290 nan 0.000 0.535 139 V N 2.335 122.302 119.914 0.089 0.000 2.498 139 V HA 0.194 4.314 4.120 0.000 0.000 0.279 139 V C -1.746 174.442 176.094 0.158 0.000 1.048 139 V CA -1.131 61.248 62.300 0.131 0.000 0.967 139 V CB 1.526 33.482 31.823 0.222 0.000 0.988 139 V HN 0.523 nan 8.190 nan 0.000 0.473 140 P HA 0.001 nan 4.420 nan 0.000 0.265 140 P C 0.517 177.885 177.300 0.114 0.000 1.187 140 P CA 0.158 63.288 63.100 0.050 0.000 0.766 140 P CB 0.516 32.215 31.700 -0.001 0.000 0.820 141 Q N 4.159 124.046 119.800 0.145 0.000 2.152 141 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 141 Q C 1.759 177.841 176.000 0.137 0.000 0.985 141 Q CA 2.315 58.248 55.803 0.218 0.000 0.863 141 Q CB -0.632 28.172 28.738 0.110 0.000 0.904 141 Q HN 0.611 nan 8.270 nan 0.000 0.422 142 E N -0.971 119.250 120.200 0.035 0.000 2.160 142 E HA -0.179 4.171 4.350 0.000 0.000 0.195 142 E C 1.798 178.353 176.600 -0.076 0.000 0.991 142 E CA 1.563 57.955 56.400 -0.013 0.000 0.810 142 E CB -0.417 29.271 29.700 -0.021 0.000 0.742 142 E HN 0.287 nan 8.360 nan 0.000 0.466 143 V N 0.775 120.580 119.914 -0.181 0.000 2.287 143 V HA -0.256 3.864 4.120 0.000 0.000 0.248 143 V C 2.137 177.984 176.094 -0.412 0.000 1.053 143 V CA 2.073 64.156 62.300 -0.360 0.000 1.027 143 V CB -0.717 30.745 31.823 -0.602 0.000 0.646 143 V HN 0.207 nan 8.190 nan 0.000 0.447 144 F N 0.366 120.330 119.950 0.025 0.000 2.206 144 F HA -0.074 4.453 4.527 0.000 0.000 0.298 144 F C 2.279 178.034 175.800 -0.076 0.000 1.090 144 F CA 1.162 59.159 58.000 -0.005 0.000 1.323 144 F CB -0.828 38.180 39.000 0.013 0.000 1.028 144 F HN 0.182 nan 8.300 nan 0.000 0.492 145 D N 0.187 120.627 120.400 0.067 0.000 2.123 145 D HA -0.140 4.500 4.640 0.000 0.000 0.196 145 D C 2.540 178.793 176.300 -0.077 0.000 0.992 145 D CA 1.547 55.539 54.000 -0.014 0.000 0.833 145 D CB -0.936 39.856 40.800 -0.013 0.000 0.954 145 D HN 0.346 nan 8.370 nan 0.000 0.455 146 G N 0.687 109.438 108.800 -0.082 0.000 2.402 146 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 146 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 146 G C 1.832 176.634 174.900 -0.163 0.000 1.162 146 G CA 0.247 45.289 45.100 -0.097 0.000 0.777 146 G HN 0.255 nan 8.290 nan 0.000 0.539 147 I N 0.267 120.728 120.570 -0.183 0.000 2.179 147 I HA -0.134 4.036 4.170 0.000 0.000 0.242 147 I C 2.662 178.440 176.117 -0.565 0.000 1.088 147 I CA 1.384 62.451 61.300 -0.389 0.000 1.357 147 I CB -0.202 37.716 38.000 -0.138 0.000 1.051 147 I HN 0.262 nan 8.210 nan 0.000 0.409 148 E N 0.990 120.984 120.200 -0.344 0.000 2.058 148 E HA -0.275 4.075 4.350 0.000 0.000 0.194 148 E C 2.259 178.639 176.600 -0.367 0.000 0.997 148 E CA 1.510 57.713 56.400 -0.328 0.000 0.801 148 E CB -0.067 29.514 29.700 -0.199 0.000 0.746 148 E HN 0.501 nan 8.360 nan 0.000 0.450 149 A N 0.856 123.500 122.820 -0.294 0.000 1.933 149 A HA -0.087 4.233 4.320 0.000 0.000 0.218 149 A C 2.328 179.747 177.584 -0.276 0.000 1.175 149 A CA 1.715 53.595 52.037 -0.262 0.000 0.628 149 A CB -0.652 18.245 19.000 -0.171 0.000 0.814 149 A HN 0.402 nan 8.150 nan 0.000 0.444 150 A N -0.171 122.460 122.820 -0.316 0.000 1.898 150 A HA 0.208 4.528 4.320 0.000 0.000 0.216 150 A C 2.484 179.852 177.584 -0.361 0.000 1.181 150 A CA 1.949 53.836 52.037 -0.251 0.000 0.620 150 A CB -0.946 17.957 19.000 -0.163 0.000 0.819 150 A HN 1.011 nan 8.150 nan 0.000 0.442 151 A N -0.447 121.911 122.820 -0.770 0.000 1.930 151 A HA -0.102 4.218 4.320 0.000 0.000 0.217 151 A C 2.120 179.517 177.584 -0.311 0.000 1.175 151 A CA 1.854 53.429 52.037 -0.771 0.000 0.627 151 A CB -0.360 18.045 19.000 -0.991 0.000 0.815 151 A HN 0.538 nan 8.150 nan 0.000 0.443 152 K N -0.572 119.603 120.400 -0.374 0.000 2.103 152 K HA -0.032 4.289 4.320 0.000 0.000 0.204 152 K C 2.018 178.463 176.600 -0.258 0.000 1.052 152 K CA 1.066 57.066 56.287 -0.479 0.000 0.945 152 K CB -0.446 31.503 32.500 -0.917 0.000 0.722 152 K HN 0.360 nan 8.250 nan 0.000 0.443 153 G N 0.393 109.069 108.800 -0.207 0.000 2.440 153 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 153 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 153 G C 0.134 175.024 174.900 -0.016 0.000 1.154 153 G CA 1.153 46.193 45.100 -0.100 0.000 0.767 153 G HN 0.477 nan 8.290 nan 0.000 0.552 154 D N -1.840 118.567 120.400 0.012 0.000 2.296 154 D HA 0.037 4.677 4.640 0.000 0.000 0.224 154 D C 1.476 177.827 176.300 0.085 0.000 1.324 154 D CA -0.542 53.526 54.000 0.113 0.000 0.940 154 D CB 0.022 40.925 40.800 0.172 0.000 1.492 154 D HN 0.274 nan 8.370 nan 0.000 0.531 155 R N 1.791 122.238 120.500 -0.087 0.000 2.152 155 R HA -0.074 4.266 4.340 0.000 0.000 0.232 155 R C 0.925 177.008 176.300 -0.362 0.000 1.117 155 R CA 0.899 56.777 56.100 -0.370 0.000 0.981 155 R CB -0.541 29.433 30.300 -0.543 0.000 0.870 155 R HN 0.259 nan 8.270 nan 0.000 0.451 156 F N 2.036 122.059 119.950 0.122 0.000 2.102 156 F HA -0.040 4.487 4.527 0.000 0.000 0.298 156 F C 2.924 179.023 175.800 0.498 0.000 1.105 156 F CA 1.435 59.652 58.000 0.361 0.000 1.239 156 F CB -0.514 38.718 39.000 0.388 0.000 0.991 156 F HN 0.148 nan 8.300 nan 0.000 0.474 157 A N 0.251 123.376 122.820 0.508 0.000 1.929 157 A HA -0.189 4.131 4.320 0.000 0.000 0.216 157 A C 2.114 179.898 177.584 0.333 0.000 1.176 157 A CA 1.076 53.343 52.037 0.382 0.000 0.628 157 A CB -1.458 17.707 19.000 0.275 0.000 0.816 157 A HN 0.738 nan 8.150 nan 0.000 0.444 158 W N 0.171 121.517 121.300 0.077 0.000 2.338 158 W HA -0.247 4.413 4.660 0.000 0.000 0.304 158 W C 1.525 178.112 176.519 0.114 0.000 1.212 158 W CA 1.692 59.036 57.345 -0.001 0.000 1.264 158 W CB -0.541 28.793 29.460 -0.211 0.000 1.142 158 W HN 0.378 nan 8.180 nan 0.000 0.512 159 F N 1.523 121.388 119.950 -0.143 0.000 2.216 159 F HA -0.228 4.299 4.527 0.000 0.000 0.300 159 F C 2.662 178.499 175.800 0.061 0.000 1.085 159 F CA 1.792 59.601 58.000 -0.317 0.000 1.326 159 F CB -0.856 38.036 39.000 -0.179 0.000 1.027 159 F HN -0.230 nan 8.300 nan 0.000 0.497 160 T N -0.589 114.272 114.554 0.511 0.000 2.684 160 T HA -0.201 4.149 4.350 0.000 0.000 0.267 160 T C 1.394 176.206 174.700 0.186 0.000 1.036 160 T CA 1.712 64.030 62.100 0.363 0.000 1.148 160 T CB -0.359 68.643 68.868 0.222 0.000 0.863 160 T HN 0.183 nan 8.240 nan 0.000 0.436 161 D N 0.395 120.844 120.400 0.080 0.000 2.117 161 D HA -0.042 4.598 4.640 0.000 0.000 0.197 161 D C 1.747 177.991 176.300 -0.093 0.000 0.987 161 D CA 0.714 54.731 54.000 0.028 0.000 0.829 161 D CB -0.490 40.371 40.800 0.103 0.000 0.961 161 D HN 0.334 nan 8.370 nan 0.000 0.460 162 F N 0.607 120.195 119.950 -0.604 0.000 2.126 162 F HA -0.237 4.290 4.527 0.000 0.000 0.299 162 F C 2.133 177.799 175.800 -0.222 0.000 1.096 162 F CA 1.426 59.030 58.000 -0.660 0.000 1.255 162 F CB -0.593 37.704 39.000 -1.170 0.000 0.997 162 F HN -0.002 nan 8.300 nan 0.000 0.479 163 Y N 0.273 120.542 120.300 -0.052 0.000 2.352 163 Y HA -0.165 4.385 4.550 0.000 0.000 0.292 163 Y C 2.357 178.304 175.900 0.079 0.000 1.136 163 Y CA 0.978 59.062 58.100 -0.027 0.000 1.227 163 Y CB -0.271 38.287 38.460 0.164 0.000 0.991 163 Y HN 0.017 nan 8.280 nan 0.000 0.545 164 K N 0.059 120.575 120.400 0.194 0.000 2.063 164 K HA -0.178 4.143 4.320 0.000 0.000 0.208 164 K C 1.533 178.191 176.600 0.097 0.000 1.048 164 K CA 1.532 57.910 56.287 0.151 0.000 0.928 164 K CB -0.139 32.422 32.500 0.102 0.000 0.713 164 K HN 0.296 nan 8.250 nan 0.000 0.442 165 N N 0.112 118.811 118.700 -0.002 0.000 2.376 165 N HA -0.082 4.659 4.740 0.000 0.000 0.177 165 N C 1.538 176.992 175.510 -0.093 0.000 1.024 165 N CA 0.630 53.654 53.050 -0.043 0.000 0.893 165 N CB -0.104 38.343 38.487 -0.067 0.000 0.980 165 N HN 0.100 nan 8.380 nan 0.000 0.439 166 F N 0.568 120.272 119.950 -0.411 0.000 2.134 166 F HA -0.170 4.357 4.527 0.000 0.000 0.299 166 F C 1.227 176.872 175.800 -0.258 0.000 1.097 166 F CA 1.388 59.099 58.000 -0.482 0.000 1.264 166 F CB 0.009 38.540 39.000 -0.782 0.000 1.001 166 F HN -0.044 nan 8.300 nan 0.000 0.479 167 Y N 0.200 120.617 120.300 0.196 0.000 2.458 167 Y HA 0.221 4.771 4.550 0.000 0.000 0.256 167 Y C 0.364 176.307 175.900 0.072 0.000 1.159 167 Y CA -0.539 57.635 58.100 0.124 0.000 1.261 167 Y CB -0.775 37.795 38.460 0.184 0.000 1.119 167 Y HN -0.018 nan 8.280 nan 0.000 0.524 168 N N 0.637 119.439 118.700 0.169 0.000 2.667 168 N HA -0.221 4.519 4.740 0.000 0.000 0.263 168 N C 0.700 176.292 175.510 0.136 0.000 1.038 168 N CA 0.561 53.683 53.050 0.120 0.000 0.749 168 N CB -1.322 37.220 38.487 0.091 0.000 0.892 168 N HN 0.414 nan 8.380 nan 0.000 0.546 169 L N -0.519 120.794 121.223 0.151 0.000 2.131 169 L HA -0.154 4.186 4.340 0.000 0.000 0.210 169 L C 1.627 178.544 176.870 0.077 0.000 1.092 169 L CA 1.053 55.967 54.840 0.124 0.000 0.759 169 L CB -0.137 42.000 42.059 0.129 0.000 0.903 169 L HN 0.184 nan 8.230 nan 0.000 0.435 170 D N -0.038 120.403 120.400 0.068 0.000 2.158 170 D HA -0.246 4.394 4.640 0.000 0.000 0.197 170 D C 2.043 178.371 176.300 0.045 0.000 0.995 170 D CA 1.356 55.386 54.000 0.049 0.000 0.846 170 D CB 0.109 40.936 40.800 0.045 0.000 0.941 170 D HN 0.436 nan 8.370 nan 0.000 0.456 171 E N -0.442 119.791 120.200 0.055 0.000 2.140 171 E HA -0.041 4.309 4.350 0.000 0.000 0.191 171 E C 1.227 177.858 176.600 0.052 0.000 0.973 171 E CA 0.498 56.929 56.400 0.052 0.000 0.829 171 E CB 0.313 30.050 29.700 0.061 0.000 0.781 171 E HN 0.053 nan 8.360 nan 0.000 0.466 172 N N 0.364 119.104 118.700 0.067 0.000 2.294 172 N HA 0.037 4.777 4.740 0.000 0.000 0.186 172 N C 0.002 175.532 175.510 0.033 0.000 1.107 172 N CA -0.118 52.969 53.050 0.062 0.000 0.884 172 N CB 0.377 38.928 38.487 0.107 0.000 1.030 172 N HN 0.131 nan 8.380 nan 0.000 0.482 173 L N 1.216 122.457 121.223 0.029 0.000 2.513 173 L HA 0.278 4.618 4.340 0.000 0.000 0.272 173 L C 1.261 178.129 176.870 -0.003 0.000 1.187 173 L CA 0.916 55.757 54.840 0.001 0.000 0.895 173 L CB -0.090 41.972 42.059 0.005 0.000 1.147 173 L HN 0.461 nan 8.230 nan 0.000 0.483 174 G N 2.267 111.060 108.800 -0.012 0.000 2.205 174 G HA2 -0.356 3.604 3.960 0.000 0.000 0.261 174 G HA3 -0.356 3.604 3.960 0.000 0.000 0.261 174 G C 0.779 175.673 174.900 -0.009 0.000 0.980 174 G CA 0.958 46.052 45.100 -0.011 0.000 0.632 174 G HN 1.066 nan 8.290 nan 0.000 0.533 175 S N -1.351 114.344 115.700 -0.007 0.000 2.807 175 S HA 0.328 4.798 4.470 0.000 0.000 0.247 175 S C 1.646 176.228 174.600 -0.030 0.000 1.078 175 S CA 0.738 58.928 58.200 -0.017 0.000 0.867 175 S CB 0.219 63.411 63.200 -0.012 0.000 0.797 175 S HN 0.358 nan 8.310 nan 0.000 0.515 176 R N -0.059 120.431 120.500 -0.017 0.000 2.446 176 R HA 0.571 4.911 4.340 0.000 0.000 0.254 176 R C -0.599 175.733 176.300 0.054 0.000 0.918 176 R CA 0.113 56.196 56.100 -0.028 0.000 1.069 176 R CB 0.988 31.259 30.300 -0.049 0.000 1.194 176 R HN 0.411 nan 8.270 nan 0.000 0.534 177 I N 1.110 121.706 120.570 0.043 0.000 2.680 177 I HA 0.168 4.338 4.170 0.000 0.000 0.291 177 I C -0.710 175.390 176.117 -0.030 0.000 1.244 177 I CA -0.681 60.647 61.300 0.047 0.000 1.042 177 I CB 2.039 39.923 38.000 -0.194 0.000 1.277 177 I HN 0.026 nan 8.210 nan 0.000 0.423 178 S N 4.336 120.032 115.700 -0.007 0.000 2.603 178 S HA 0.208 4.678 4.470 0.000 0.000 0.268 178 S C 0.980 175.515 174.600 -0.108 0.000 1.317 178 S CA -0.148 58.027 58.200 -0.041 0.000 1.012 178 S CB 1.604 64.800 63.200 -0.006 0.000 0.926 178 S HN 0.865 nan 8.310 nan 0.000 0.539 179 E N 0.770 120.921 120.200 -0.081 0.000 2.130 179 E HA -0.284 4.066 4.350 0.000 0.000 0.196 179 E C 1.708 178.238 176.600 -0.116 0.000 0.998 179 E CA 1.640 57.984 56.400 -0.093 0.000 0.806 179 E CB -0.174 29.487 29.700 -0.065 0.000 0.738 179 E HN 0.779 nan 8.360 nan 0.000 0.459 180 Q N 0.094 119.835 119.800 -0.099 0.000 2.079 180 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 180 Q C 2.003 177.903 176.000 -0.165 0.000 0.974 180 Q CA 1.666 57.408 55.803 -0.101 0.000 0.840 180 Q CB -0.329 28.371 28.738 -0.064 0.000 0.898 180 Q HN 0.377 nan 8.270 nan 0.000 0.430 181 A N -0.027 122.658 122.820 -0.226 0.000 1.933 181 A HA -0.139 4.181 4.320 0.000 0.000 0.218 181 A C 2.284 179.572 177.584 -0.493 0.000 1.175 181 A CA 1.446 53.220 52.037 -0.438 0.000 0.628 181 A CB -0.731 17.892 19.000 -0.629 0.000 0.814 181 A HN 0.228 nan 8.150 nan 0.000 0.444 182 V N -0.357 119.315 119.914 -0.402 0.000 2.343 182 V HA -0.221 3.899 4.120 0.000 0.000 0.247 182 V C 2.722 178.676 176.094 -0.233 0.000 1.051 182 V CA 2.442 64.528 62.300 -0.356 0.000 1.036 182 V CB -1.284 30.407 31.823 -0.219 0.000 0.654 182 V HN 0.593 nan 8.190 nan 0.000 0.451 183 T N 0.426 114.888 114.554 -0.153 0.000 2.720 183 T HA -0.138 4.212 4.350 0.000 0.000 0.268 183 T C 1.925 176.615 174.700 -0.017 0.000 1.037 183 T CA 1.584 63.654 62.100 -0.051 0.000 1.144 183 T CB -0.670 68.160 68.868 -0.062 0.000 0.864 183 T HN 0.632 nan 8.240 nan 0.000 0.444 184 G N 0.913 109.637 108.800 -0.128 0.000 2.440 184 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 184 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 184 G C 1.898 176.693 174.900 -0.175 0.000 1.154 184 G CA 1.120 46.137 45.100 -0.138 0.000 0.767 184 G HN 0.490 nan 8.290 nan 0.000 0.552 185 S N -0.515 114.996 115.700 -0.315 0.000 2.370 185 S HA -0.148 4.322 4.470 0.000 0.000 0.226 185 S C 1.806 176.252 174.600 -0.257 0.000 1.033 185 S CA 1.350 59.280 58.200 -0.451 0.000 1.011 185 S CB -0.341 62.289 63.200 -0.950 0.000 0.852 185 S HN 0.667 nan 8.310 nan 0.000 0.457 186 W N 2.726 123.861 121.300 -0.275 0.000 2.381 186 W HA -0.051 4.609 4.660 0.000 0.000 0.301 186 W C 1.740 178.243 176.519 -0.027 0.000 1.205 186 W CA 1.043 58.394 57.345 0.010 0.000 1.285 186 W CB -0.441 29.063 29.460 0.075 0.000 1.133 186 W HN 0.199 nan 8.180 nan 0.000 0.521 187 N N 0.033 118.846 118.700 0.189 0.000 2.166 187 N HA -0.177 4.563 4.740 0.000 0.000 0.186 187 N C 1.699 177.124 175.510 -0.142 0.000 1.019 187 N CA 2.035 55.113 53.050 0.046 0.000 0.856 187 N CB -0.942 37.609 38.487 0.106 0.000 0.993 187 N HN 0.087 nan 8.380 nan 0.000 0.426 188 V N 1.091 120.915 119.914 -0.150 0.000 2.358 188 V HA -0.163 3.958 4.120 0.000 0.000 0.246 188 V C 2.303 178.213 176.094 -0.306 0.000 1.047 188 V CA 1.695 63.884 62.300 -0.185 0.000 1.035 188 V CB -0.962 30.769 31.823 -0.154 0.000 0.658 188 V HN 0.305 nan 8.190 nan 0.000 0.452 189 A N 1.004 123.549 122.820 -0.459 0.000 1.883 189 A HA -0.222 4.098 4.320 0.000 0.000 0.217 189 A C 2.109 179.145 177.584 -0.913 0.000 1.186 189 A CA 2.221 53.710 52.037 -0.913 0.000 0.624 189 A CB -0.695 17.419 19.000 -1.477 0.000 0.822 189 A HN 0.740 nan 8.150 nan 0.000 0.444 190 I N -2.773 117.348 120.570 -0.748 0.000 3.001 190 I HA 0.126 4.296 4.170 0.000 0.000 0.268 190 I C 1.822 177.783 176.117 -0.262 0.000 1.267 190 I CA 1.060 62.069 61.300 -0.485 0.000 1.472 190 I CB -0.513 37.166 38.000 -0.536 0.000 1.089 190 I HN 0.108 nan 8.210 nan 0.000 0.468 191 G N 1.303 109.956 108.800 -0.246 0.000 2.650 191 G HA2 -0.061 3.899 3.960 0.000 0.000 0.214 191 G HA3 -0.061 3.899 3.960 0.000 0.000 0.214 191 G C 0.898 175.701 174.900 -0.162 0.000 1.136 191 G CA 0.469 45.480 45.100 -0.149 0.000 0.789 191 G HN 0.601 nan 8.290 nan 0.000 0.536 192 S N 0.118 115.677 115.700 -0.236 0.000 2.589 192 S HA 0.566 5.036 4.470 0.000 0.000 0.265 192 S C 0.594 175.033 174.600 -0.268 0.000 1.342 192 S CA -0.179 57.826 58.200 -0.325 0.000 1.005 192 S CB 1.312 64.196 63.200 -0.526 0.000 0.909 192 S HN 0.719 nan 8.310 nan 0.000 0.555 193 A N 2.248 124.884 122.820 -0.308 0.000 2.546 193 A HA 0.372 4.692 4.320 0.000 0.000 0.243 193 A C -1.098 176.360 177.584 -0.210 0.000 1.063 193 A CA -1.126 50.795 52.037 -0.193 0.000 0.757 193 A CB -0.775 18.147 19.000 -0.131 0.000 0.991 193 A HN 0.729 nan 8.150 nan 0.000 0.503 194 P HA -0.193 nan 4.420 nan 0.000 0.216 194 P C 1.606 178.791 177.300 -0.192 0.000 1.157 194 P CA 1.409 64.439 63.100 -0.117 0.000 0.880 194 P CB 0.077 31.757 31.700 -0.033 0.000 0.791 195 V N -0.382 119.373 119.914 -0.266 0.000 2.626 195 V HA -0.194 3.926 4.120 0.000 0.000 0.252 195 V C 2.035 177.577 176.094 -0.921 0.000 1.067 195 V CA 2.157 64.104 62.300 -0.590 0.000 1.081 195 V CB -1.347 30.270 31.823 -0.342 0.000 0.686 195 V HN 0.065 nan 8.190 nan 0.000 0.468 196 A N -0.370 122.034 122.820 -0.694 0.000 2.121 196 A HA 0.086 4.407 4.320 0.000 0.000 0.218 196 A C 2.386 179.799 177.584 -0.285 0.000 1.154 196 A CA 1.566 53.127 52.037 -0.793 0.000 0.679 196 A CB -0.697 17.810 19.000 -0.821 0.000 0.795 196 A HN 0.804 nan 8.150 nan 0.000 0.458 197 A N -0.464 122.254 122.820 -0.171 0.000 1.940 197 A HA -0.063 4.257 4.320 0.000 0.000 0.219 197 A C 1.974 179.589 177.584 0.052 0.000 1.176 197 A CA 1.731 53.868 52.037 0.166 0.000 0.631 197 A CB -0.664 18.338 19.000 0.004 0.000 0.814 197 A HN 1.073 nan 8.150 nan 0.000 0.446 198 Y N -4.388 115.789 120.300 -0.205 0.000 2.483 198 Y HA 0.658 5.208 4.550 0.000 0.000 0.258 198 Y C 2.114 177.810 175.900 -0.341 0.000 1.083 198 Y CA 0.036 57.936 58.100 -0.334 0.000 1.283 198 Y CB -0.438 37.827 38.460 -0.326 0.000 1.178 198 Y HN 0.109 nan 8.280 nan 0.000 0.515 199 A N 1.558 123.954 122.820 -0.706 0.000 2.067 199 A HA -0.069 4.251 4.320 0.000 0.000 0.219 199 A C 2.040 179.448 177.584 -0.294 0.000 1.158 199 A CA 1.965 53.711 52.037 -0.485 0.000 0.661 199 A CB -1.173 17.438 19.000 -0.649 0.000 0.801 199 A HN 0.612 nan 8.150 nan 0.000 0.452 200 V N -2.932 116.792 119.914 -0.317 0.000 3.041 200 V HA -0.073 4.047 4.120 0.000 0.000 0.260 200 V C 2.013 177.677 176.094 -0.716 0.000 1.105 200 V CA 1.491 63.676 62.300 -0.192 0.000 1.125 200 V CB -1.038 30.842 31.823 0.094 0.000 0.730 200 V HN 0.176 nan 8.190 nan 0.000 0.479 201 V N 0.932 120.293 119.914 -0.921 0.000 2.295 201 V HA -0.100 4.020 4.120 0.000 0.000 0.246 201 V C 0.507 176.279 176.094 -0.537 0.000 1.049 201 V CA 2.711 64.301 62.300 -1.182 0.000 1.024 201 V CB -1.883 29.453 31.823 -0.812 0.000 0.648 201 V HN 0.521 nan 8.190 nan 0.000 0.447 202 P HA -0.119 nan 4.420 nan 0.000 0.219 202 P C 1.618 178.907 177.300 -0.020 0.000 1.146 202 P CA 1.826 64.851 63.100 -0.124 0.000 0.808 202 P CB -0.118 31.535 31.700 -0.079 0.000 0.779 203 A N -1.071 121.772 122.820 0.038 0.000 1.930 203 A HA -0.164 4.156 4.320 0.000 0.000 0.217 203 A C 1.882 179.849 177.584 0.638 0.000 1.175 203 A CA 1.131 53.363 52.037 0.325 0.000 0.627 203 A CB -1.809 17.395 19.000 0.339 0.000 0.815 203 A HN 0.152 nan 8.150 nan 0.000 0.443 204 W N 0.655 122.146 121.300 0.319 0.000 2.331 204 W HA -0.116 4.544 4.660 0.000 0.000 0.291 204 W C 1.761 178.364 176.519 0.139 0.000 1.214 204 W CA 0.993 58.498 57.345 0.266 0.000 1.228 204 W CB -0.914 28.596 29.460 0.084 0.000 1.135 204 W HN 0.567 nan 8.180 nan 0.000 0.537 205 I N -1.887 118.789 120.570 0.177 0.000 3.891 205 I HA 0.274 4.444 4.170 0.000 0.000 0.331 205 I C 0.278 176.462 176.117 0.111 0.000 1.406 205 I CA -0.307 60.994 61.300 0.002 0.000 1.139 205 I CB -0.682 37.090 38.000 -0.380 0.000 1.056 205 I HN -0.280 nan 8.210 nan 0.000 0.399 206 E N 2.247 122.442 120.200 -0.008 0.000 2.404 206 E HA -0.011 4.339 4.350 0.000 0.000 0.261 206 E C -0.403 175.854 176.600 -0.571 0.000 1.074 206 E CA -0.182 56.033 56.400 -0.308 0.000 0.917 206 E CB 0.658 30.061 29.700 -0.495 0.000 0.965 206 E HN 0.206 nan 8.360 nan 0.000 0.433 207 D N 1.414 121.329 120.400 -0.809 0.000 2.336 207 D HA 0.024 4.664 4.640 0.000 0.000 0.249 207 D C -0.625 175.215 176.300 -0.767 0.000 1.213 207 D CA 0.001 53.288 54.000 -1.189 0.000 0.870 207 D CB 0.141 40.084 40.800 -1.429 0.000 1.076 207 D HN 0.280 nan 8.370 nan 0.000 0.483 208 F N 2.439 122.215 119.950 -0.290 0.000 2.641 208 F HA 0.284 4.812 4.527 0.000 0.000 0.302 208 F C 2.106 177.796 175.800 -0.184 0.000 1.098 208 F CA -0.392 57.483 58.000 -0.208 0.000 1.318 208 F CB 0.182 39.049 39.000 -0.222 0.000 1.035 208 F HN 0.248 nan 8.300 nan 0.000 0.551 209 R N -0.348 120.106 120.500 -0.076 0.000 2.081 209 R HA -0.110 4.230 4.340 0.000 0.000 0.235 209 R C 2.209 178.496 176.300 -0.021 0.000 1.131 209 R CA 1.644 57.724 56.100 -0.034 0.000 0.960 209 R CB -0.476 29.797 30.300 -0.045 0.000 0.856 209 R HN 0.124 nan 8.270 nan 0.000 0.436 210 S N 0.743 116.412 115.700 -0.051 0.000 2.383 210 S HA -0.106 4.364 4.470 0.000 0.000 0.227 210 S C 1.220 175.827 174.600 0.012 0.000 1.026 210 S CA 1.242 59.425 58.200 -0.028 0.000 0.981 210 S CB -0.166 63.001 63.200 -0.056 0.000 0.818 210 S HN 0.285 nan 8.310 nan 0.000 0.472 211 D N 1.222 121.643 120.400 0.036 0.000 2.117 211 D HA -0.062 4.578 4.640 0.000 0.000 0.197 211 D C 1.977 178.340 176.300 0.105 0.000 0.987 211 D CA 0.766 54.824 54.000 0.096 0.000 0.829 211 D CB -0.493 40.423 40.800 0.192 0.000 0.961 211 D HN 0.202 nan 8.370 nan 0.000 0.460 212 V N 1.140 121.099 119.914 0.075 0.000 2.515 212 V HA -0.204 3.916 4.120 0.000 0.000 0.250 212 V C 2.210 178.363 176.094 0.099 0.000 1.058 212 V CA 1.486 63.838 62.300 0.086 0.000 1.064 212 V CB -0.434 31.411 31.823 0.036 0.000 0.675 212 V HN 0.187 nan 8.190 nan 0.000 0.461 213 E N 0.382 120.621 120.200 0.065 0.000 2.110 213 E HA -0.201 4.149 4.350 0.000 0.000 0.193 213 E C 2.319 178.960 176.600 0.070 0.000 0.988 213 E CA 1.344 57.777 56.400 0.055 0.000 0.804 213 E CB -0.330 29.388 29.700 0.030 0.000 0.745 213 E HN 0.621 nan 8.360 nan 0.000 0.458 214 A N 0.788 123.657 122.820 0.081 0.000 1.898 214 A HA -0.125 4.195 4.320 0.000 0.000 0.216 214 A C 2.481 180.152 177.584 0.144 0.000 1.181 214 A CA 0.985 53.084 52.037 0.102 0.000 0.620 214 A CB -0.573 18.481 19.000 0.090 0.000 0.819 214 A HN 0.116 nan 8.150 nan 0.000 0.442 215 V N 0.176 120.192 119.914 0.170 0.000 2.332 215 V HA -0.280 3.840 4.120 0.000 0.000 0.248 215 V C 2.670 178.856 176.094 0.154 0.000 1.055 215 V CA 2.367 64.796 62.300 0.214 0.000 1.038 215 V CB -0.792 31.200 31.823 0.282 0.000 0.651 215 V HN 0.666 nan 8.190 nan 0.000 0.450 216 R N 0.165 120.734 120.500 0.114 0.000 2.073 216 R HA -0.163 4.177 4.340 0.000 0.000 0.234 216 R C 2.282 178.617 176.300 0.059 0.000 1.134 216 R CA 1.747 57.890 56.100 0.073 0.000 0.952 216 R CB -0.459 29.871 30.300 0.049 0.000 0.850 216 R HN 0.483 nan 8.270 nan 0.000 0.433 217 A N 0.613 123.472 122.820 0.065 0.000 2.019 217 A HA -0.059 4.261 4.320 0.000 0.000 0.219 217 A C 2.280 179.887 177.584 0.039 0.000 1.164 217 A CA 1.479 53.549 52.037 0.055 0.000 0.644 217 A CB -0.554 18.487 19.000 0.068 0.000 0.805 217 A HN 0.547 nan 8.150 nan 0.000 0.449 218 A N -1.132 121.716 122.820 0.048 0.000 1.972 218 A HA 0.276 4.596 4.320 0.000 0.000 0.219 218 A C 2.094 179.581 177.584 -0.163 0.000 1.169 218 A CA 1.597 53.570 52.037 -0.107 0.000 0.635 218 A CB -1.238 17.764 19.000 0.002 0.000 0.810 218 A HN 1.948 nan 8.150 nan 0.000 0.446 219 G N -0.785 107.994 108.800 -0.035 0.000 2.249 219 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 219 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 219 G C 0.032 174.925 174.900 -0.011 0.000 1.036 219 G CA 0.624 45.714 45.100 -0.017 0.000 0.824 219 G HN 0.493 nan 8.290 nan 0.000 0.504 220 K N -0.115 120.295 120.400 0.017 0.000 2.087 220 K HA 0.443 4.763 4.320 0.000 0.000 0.255 220 K C -2.347 174.322 176.600 0.115 0.000 0.988 220 K CA -2.248 54.068 56.287 0.049 0.000 0.915 220 K CB 0.635 33.180 32.500 0.074 0.000 1.043 220 K HN -0.016 nan 8.250 nan 0.000 0.457 221 P HA 0.038 nan 4.420 nan 0.000 0.261 221 P C -0.835 176.734 177.300 0.448 0.000 1.183 221 P CA 0.531 63.760 63.100 0.215 0.000 0.761 221 P CB 0.368 32.086 31.700 0.030 0.000 0.785 222 T N 3.622 118.439 114.554 0.438 0.000 2.893 222 T HA 0.558 4.908 4.350 0.000 0.000 0.293 222 T C -1.006 173.642 174.700 -0.086 0.000 1.027 222 T CA -0.432 61.827 62.100 0.266 0.000 0.988 222 T CB 1.061 70.055 68.868 0.209 0.000 1.043 222 T HN 0.132 nan 8.240 nan 0.000 0.461 223 L N 3.577 124.501 121.223 -0.499 0.000 2.365 223 L HA 0.784 5.125 4.340 0.000 0.000 0.273 223 L C -1.638 175.095 176.870 -0.228 0.000 1.000 223 L CA -0.595 53.867 54.840 -0.630 0.000 0.819 223 L CB 1.165 42.454 42.059 -1.282 0.000 1.284 223 L HN 0.672 nan 8.230 nan 0.000 0.418 224 I N 5.957 126.415 120.570 -0.186 0.000 2.466 224 I HA 0.517 4.687 4.170 0.000 0.000 0.289 224 I C -1.117 174.911 176.117 -0.149 0.000 1.026 224 I CA -0.521 60.721 61.300 -0.096 0.000 1.078 224 I CB 1.980 39.867 38.000 -0.189 0.000 1.249 224 I HN 0.574 nan 8.210 nan 0.000 0.429 225 L N 6.395 127.578 121.223 -0.067 0.000 2.422 225 L HA 0.647 4.987 4.340 0.000 0.000 0.264 225 L C -1.660 175.205 176.870 -0.009 0.000 0.984 225 L CA -0.310 54.446 54.840 -0.141 0.000 0.819 225 L CB 2.252 44.244 42.059 -0.112 0.000 1.330 225 L HN 0.659 nan 8.230 nan 0.000 0.410 226 H N 1.608 120.572 119.070 -0.177 0.000 3.046 226 H HA 0.618 5.174 4.556 0.000 0.000 0.361 226 H C -0.497 174.760 175.328 -0.118 0.000 1.235 226 H CA 0.037 56.031 56.048 -0.090 0.000 1.146 226 H CB 2.164 31.907 29.762 -0.032 0.000 1.859 226 H HN 0.803 nan 8.280 nan 0.000 0.548 227 G N 0.149 108.927 108.800 -0.036 0.000 2.395 227 G HA2 0.281 4.241 3.960 0.000 0.000 0.283 227 G HA3 0.281 4.241 3.960 0.000 0.000 0.283 227 G C 0.952 175.887 174.900 0.059 0.000 1.178 227 G CA 0.071 45.135 45.100 -0.060 0.000 0.837 227 G HN 0.739 nan 8.290 nan 0.000 0.518 228 T N -1.260 113.289 114.554 -0.008 0.000 3.118 228 T HA 0.090 4.440 4.350 0.000 0.000 0.260 228 T C 1.159 175.872 174.700 0.021 0.000 1.139 228 T CA 0.663 62.775 62.100 0.020 0.000 1.085 228 T CB 0.017 68.885 68.868 0.000 0.000 0.934 228 T HN 0.427 nan 8.240 nan 0.000 0.518 229 K N 1.510 121.911 120.400 0.002 0.000 2.861 229 K HA 0.182 4.502 4.320 0.000 0.000 0.210 229 K C -0.514 176.095 176.600 0.015 0.000 1.112 229 K CA -0.396 55.897 56.287 0.010 0.000 1.076 229 K CB 0.459 32.961 32.500 0.003 0.000 0.853 229 K HN 0.219 nan 8.250 nan 0.000 0.463 230 D N 1.308 121.738 120.400 0.049 0.000 2.338 230 D HA 0.041 4.681 4.640 0.000 0.000 0.255 230 D C 0.126 176.446 176.300 0.033 0.000 1.237 230 D CA 0.229 54.263 54.000 0.057 0.000 0.883 230 D CB 0.680 41.582 40.800 0.170 0.000 1.087 230 D HN 0.067 nan 8.370 nan 0.000 0.485 231 N N 4.109 122.802 118.700 -0.012 0.000 2.230 231 N HA 0.047 4.787 4.740 0.000 0.000 0.202 231 N C 0.901 176.375 175.510 -0.060 0.000 1.119 231 N CA -0.175 52.863 53.050 -0.021 0.000 0.851 231 N CB 0.814 39.294 38.487 -0.011 0.000 0.990 231 N HN 0.503 nan 8.380 nan 0.000 0.497 232 I N -0.151 120.332 120.570 -0.146 0.000 2.899 232 I HA 0.156 4.326 4.170 0.000 0.000 0.257 232 I C 0.641 176.651 176.117 -0.179 0.000 1.115 232 I CA 0.665 61.824 61.300 -0.235 0.000 1.451 232 I CB -0.140 37.499 38.000 -0.602 0.000 1.251 232 I HN -0.074 nan 8.210 nan 0.000 0.456 233 L N 3.165 124.269 121.223 -0.198 0.000 2.337 233 L HA 0.362 4.702 4.340 0.000 0.000 0.269 233 L C -2.450 174.507 176.870 0.146 0.000 1.018 233 L CA -1.618 53.228 54.840 0.010 0.000 0.876 233 L CB 1.107 43.199 42.059 0.055 0.000 1.236 233 L HN -0.156 nan 8.230 nan 0.000 0.436 234 P HA 0.031 nan 4.420 nan 0.000 0.264 234 P C 1.020 178.313 177.300 -0.011 0.000 1.193 234 P CA 0.194 63.324 63.100 0.050 0.000 0.763 234 P CB 1.138 32.855 31.700 0.029 0.000 0.810 235 I N 2.512 123.056 120.570 -0.045 0.000 2.361 235 I HA -0.242 3.928 4.170 0.000 0.000 0.251 235 I C 1.054 177.093 176.117 -0.130 0.000 1.133 235 I CA 1.654 62.818 61.300 -0.227 0.000 1.413 235 I CB 0.073 38.018 38.000 -0.091 0.000 1.073 235 I HN 0.287 nan 8.210 nan 0.000 0.424 236 D N 1.023 121.395 120.400 -0.046 0.000 2.224 236 D HA -0.075 4.566 4.640 0.000 0.000 0.205 236 D C 2.030 178.320 176.300 -0.017 0.000 0.965 236 D CA 1.255 55.243 54.000 -0.020 0.000 0.852 236 D CB 0.079 40.877 40.800 -0.003 0.000 0.947 236 D HN 0.484 nan 8.370 nan 0.000 0.494 237 A N 0.221 123.031 122.820 -0.018 0.000 2.178 237 A HA 0.054 4.374 4.320 0.000 0.000 0.211 237 A C 1.876 179.459 177.584 -0.001 0.000 1.157 237 A CA 1.503 53.541 52.037 0.001 0.000 0.780 237 A CB -0.003 19.013 19.000 0.025 0.000 0.828 237 A HN 0.351 nan 8.150 nan 0.000 0.476 238 T N -4.596 109.934 114.554 -0.041 0.000 3.216 238 T HA 0.481 4.831 4.350 0.000 0.000 0.167 238 T C 2.017 176.722 174.700 0.008 0.000 0.905 238 T CA 0.919 62.999 62.100 -0.033 0.000 1.042 238 T CB -0.671 68.183 68.868 -0.024 0.000 1.787 238 T HN 0.428 nan 8.240 nan 0.000 0.355 239 A N 1.736 124.490 122.820 -0.109 0.000 1.917 239 A HA -0.082 4.238 4.320 0.000 0.000 0.219 239 A C 2.504 180.200 177.584 0.187 0.000 1.182 239 A CA 1.851 53.967 52.037 0.131 0.000 0.633 239 A CB -0.895 18.115 19.000 0.017 0.000 0.819 239 A HN 0.598 nan 8.150 nan 0.000 0.448 240 R N -1.073 119.472 120.500 0.075 0.000 2.148 240 R HA -0.004 4.336 4.340 0.000 0.000 0.223 240 R C 2.359 178.654 176.300 -0.007 0.000 1.088 240 R CA 1.200 57.314 56.100 0.023 0.000 0.985 240 R CB -0.159 30.157 30.300 0.028 0.000 0.880 240 R HN 0.514 nan 8.270 nan 0.000 0.451 241 R N -0.720 119.803 120.500 0.037 0.000 2.100 241 R HA -0.015 4.325 4.340 0.000 0.000 0.220 241 R C 1.930 178.297 176.300 0.112 0.000 1.091 241 R CA 0.712 56.839 56.100 0.045 0.000 0.986 241 R CB -0.242 30.084 30.300 0.044 0.000 0.888 241 R HN 0.104 nan 8.270 nan 0.000 0.444 242 F N 1.685 121.606 119.950 -0.049 0.000 2.134 242 F HA -0.214 4.313 4.527 0.000 0.000 0.299 242 F C 2.145 177.914 175.800 -0.052 0.000 1.097 242 F CA 1.565 59.526 58.000 -0.066 0.000 1.264 242 F CB -0.810 38.145 39.000 -0.075 0.000 1.001 242 F HN 0.135 nan 8.300 nan 0.000 0.479 243 H N -0.203 118.789 119.070 -0.130 0.000 2.423 243 H HA -0.142 4.414 4.556 0.000 0.000 0.297 243 H C 2.058 177.254 175.328 -0.220 0.000 1.075 243 H CA 1.376 57.221 56.048 -0.338 0.000 1.342 243 H CB 0.157 29.468 29.762 -0.751 0.000 1.395 243 H HN 0.388 nan 8.280 nan 0.000 0.530 244 Q N -0.075 119.609 119.800 -0.193 0.000 2.181 244 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 244 Q C 2.305 178.226 176.000 -0.132 0.000 0.980 244 Q CA 1.294 56.982 55.803 -0.192 0.000 0.862 244 Q CB 0.041 28.720 28.738 -0.098 0.000 0.905 244 Q HN 0.467 nan 8.270 nan 0.000 0.429 245 A N -0.053 122.745 122.820 -0.037 0.000 2.123 245 A HA 0.081 4.401 4.320 0.000 0.000 0.214 245 A C 0.873 178.454 177.584 -0.005 0.000 1.152 245 A CA 0.435 52.480 52.037 0.014 0.000 0.728 245 A CB 0.693 19.752 19.000 0.098 0.000 0.814 245 A HN 0.140 nan 8.150 nan 0.000 0.464 246 V N 0.944 120.816 119.914 -0.070 0.000 2.464 246 V HA 0.182 4.302 4.120 0.000 0.000 0.255 246 V C -2.037 173.964 176.094 -0.155 0.000 0.946 246 V CA -0.680 61.572 62.300 -0.081 0.000 0.988 246 V CB 1.089 32.851 31.823 -0.102 0.000 1.210 246 V HN 0.256 nan 8.190 nan 0.000 0.523 247 P HA -0.079 nan 4.420 nan 0.000 0.223 247 P C 1.044 178.243 177.300 -0.168 0.000 1.151 247 P CA 1.039 63.889 63.100 -0.418 0.000 0.787 247 P CB 0.623 32.155 31.700 -0.281 0.000 0.788 248 E N 0.017 120.192 120.200 -0.041 0.000 2.427 248 E HA 0.076 4.426 4.350 0.000 0.000 0.196 248 E C 1.113 177.781 176.600 0.113 0.000 1.028 248 E CA 0.044 56.469 56.400 0.040 0.000 0.864 248 E CB -0.456 29.263 29.700 0.033 0.000 0.813 248 E HN 0.206 nan 8.360 nan 0.000 0.514 249 A N 1.744 124.651 122.820 0.144 0.000 2.445 249 A HA 0.035 4.355 4.320 0.000 0.000 0.242 249 A C 0.067 177.752 177.584 0.169 0.000 1.075 249 A CA -0.330 51.795 52.037 0.146 0.000 0.777 249 A CB 0.285 19.323 19.000 0.064 0.000 1.013 249 A HN -0.123 nan 8.150 nan 0.000 0.493 250 D N -0.191 120.252 120.400 0.070 0.000 2.399 250 D HA 0.339 4.979 4.640 0.000 0.000 0.241 250 D C -0.922 175.317 176.300 -0.102 0.000 1.133 250 D CA 1.160 55.170 54.000 0.016 0.000 0.890 250 D CB 0.581 41.396 40.800 0.026 0.000 1.201 250 D HN 0.432 nan 8.370 nan 0.000 0.432 251 Y N 1.023 121.138 120.300 -0.309 0.000 2.386 251 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 251 Y C -1.458 174.302 175.900 -0.232 0.000 1.002 251 Y CA -0.692 57.139 58.100 -0.447 0.000 1.068 251 Y CB 1.315 39.219 38.460 -0.926 0.000 1.203 251 Y HN 0.097 nan 8.280 nan 0.000 0.443 252 V N 6.009 125.507 119.914 -0.693 0.000 2.577 252 V HA 0.390 4.510 4.120 0.000 0.000 0.303 252 V C -0.983 174.766 176.094 -0.576 0.000 1.042 252 V CA -0.950 61.066 62.300 -0.472 0.000 0.872 252 V CB 1.887 33.559 31.823 -0.253 0.000 0.998 252 V HN 0.734 nan 8.190 nan 0.000 0.423 253 E N 3.121 123.077 120.200 -0.406 0.000 2.133 253 E HA 0.482 4.832 4.350 0.000 0.000 0.274 253 E C -1.138 175.375 176.600 -0.146 0.000 0.930 253 E CA -0.639 55.606 56.400 -0.258 0.000 0.770 253 E CB 2.535 32.140 29.700 -0.159 0.000 1.104 253 E HN 0.446 nan 8.360 nan 0.000 0.403 254 V N 3.503 123.339 119.914 -0.130 0.000 2.353 254 V HA 0.046 4.166 4.120 0.000 0.000 0.264 254 V C 0.245 176.263 176.094 -0.125 0.000 1.049 254 V CA -0.466 61.761 62.300 -0.122 0.000 0.896 254 V CB 0.696 32.423 31.823 -0.160 0.000 1.025 254 V HN 0.649 nan 8.190 nan 0.000 0.475 255 E N 4.083 124.243 120.200 -0.067 0.000 2.417 255 E HA 0.381 4.731 4.350 0.000 0.000 0.261 255 E C 1.242 177.813 176.600 -0.048 0.000 1.000 255 E CA 1.262 57.638 56.400 -0.040 0.000 0.919 255 E CB 0.354 30.051 29.700 -0.005 0.000 0.955 255 E HN 0.927 nan 8.360 nan 0.000 0.455 256 G N 2.629 111.399 108.800 -0.050 0.000 2.179 256 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 256 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 256 G C 0.344 175.176 174.900 -0.113 0.000 0.977 256 G CA 0.124 45.210 45.100 -0.024 0.000 0.641 256 G HN 0.894 nan 8.290 nan 0.000 0.533 257 A N 1.041 123.657 122.820 -0.340 0.000 2.340 257 A HA 0.817 5.137 4.320 0.000 0.000 0.268 257 A C -1.027 176.427 177.584 -0.217 0.000 1.100 257 A CA -0.631 51.043 52.037 -0.604 0.000 0.803 257 A CB 1.191 19.653 19.000 -0.898 0.000 1.043 257 A HN 0.263 nan 8.150 nan 0.000 0.488 258 P HA 0.182 nan 4.420 nan 0.000 0.306 258 P C 0.260 177.486 177.300 -0.123 0.000 1.309 258 P CA -0.112 62.953 63.100 -0.058 0.000 0.759 258 P CB 0.633 32.343 31.700 0.017 0.000 1.314 259 H N -0.427 118.462 119.070 -0.301 0.000 2.353 259 H HA 0.005 4.561 4.556 0.000 0.000 0.300 259 H C 1.555 176.572 175.328 -0.518 0.000 1.090 259 H CA 2.209 57.990 56.048 -0.446 0.000 1.327 259 H CB -0.976 28.447 29.762 -0.564 0.000 1.383 259 H HN 0.502 nan 8.280 nan 0.000 0.508 260 G N 0.928 109.256 108.800 -0.788 0.000 3.471 260 G HA2 0.137 4.097 3.960 0.000 0.000 0.254 260 G HA3 0.137 4.097 3.960 0.000 0.000 0.254 260 G C 1.197 176.038 174.900 -0.098 0.000 1.199 260 G CA 0.174 44.832 45.100 -0.737 0.000 1.683 260 G HN 0.591 nan 8.290 nan 0.000 0.625 261 L N -2.354 118.779 121.223 -0.149 0.000 2.558 261 L HA 0.329 4.669 4.340 0.000 0.000 0.225 261 L C 1.937 178.782 176.870 -0.043 0.000 1.128 261 L CA 0.180 55.013 54.840 -0.013 0.000 0.868 261 L CB -0.231 41.779 42.059 -0.082 0.000 1.006 261 L HN 0.157 nan 8.230 nan 0.000 0.454 262 L N -0.876 120.200 121.223 -0.245 0.000 2.127 262 L HA -0.174 4.166 4.340 0.000 0.000 0.211 262 L C 2.511 179.372 176.870 -0.015 0.000 1.089 262 L CA 1.751 56.453 54.840 -0.230 0.000 0.757 262 L CB -0.583 41.136 42.059 -0.567 0.000 0.899 262 L HN 0.593 nan 8.230 nan 0.000 0.434 263 W N 1.017 122.258 121.300 -0.098 0.000 2.633 263 W HA -0.135 4.525 4.660 0.000 0.000 0.295 263 W C 2.665 179.166 176.519 -0.031 0.000 1.133 263 W CA 1.697 59.016 57.345 -0.043 0.000 1.490 263 W CB -0.132 29.326 29.460 -0.003 0.000 1.127 263 W HN 0.256 nan 8.180 nan 0.000 0.538 264 T N -2.083 112.618 114.554 0.246 0.000 2.915 264 T HA -0.182 4.168 4.350 0.000 0.000 0.269 264 T C 0.497 175.126 174.700 -0.119 0.000 1.071 264 T CA 1.309 63.479 62.100 0.117 0.000 1.132 264 T CB -0.545 68.497 68.868 0.291 0.000 0.878 264 T HN 0.126 nan 8.240 nan 0.000 0.479 265 H N -0.067 118.973 119.070 -0.051 0.000 2.587 265 H HA 0.753 5.309 4.556 0.000 0.000 0.245 265 H C 1.554 176.829 175.328 -0.089 0.000 1.238 265 H CA -0.216 55.791 56.048 -0.068 0.000 0.963 265 H CB 0.095 29.829 29.762 -0.046 0.000 1.904 265 H HN 0.375 nan 8.280 nan 0.000 0.584 266 A N 0.159 122.929 122.820 -0.083 0.000 1.948 266 A HA -0.231 4.089 4.320 0.000 0.000 0.220 266 A C 1.789 179.333 177.584 -0.067 0.000 1.177 266 A CA 2.093 54.069 52.037 -0.102 0.000 0.636 266 A CB -0.077 18.789 19.000 -0.222 0.000 0.815 266 A HN 0.358 nan 8.150 nan 0.000 0.449 267 D N -0.397 119.954 120.400 -0.083 0.000 2.097 267 D HA -0.116 4.524 4.640 0.000 0.000 0.195 267 D C 1.935 178.224 176.300 -0.018 0.000 0.989 267 D CA 1.655 55.622 54.000 -0.056 0.000 0.827 267 D CB -0.374 40.386 40.800 -0.068 0.000 0.966 267 D HN 0.551 nan 8.370 nan 0.000 0.456 268 E N 0.050 120.254 120.200 0.008 0.000 2.106 268 E HA -0.079 4.271 4.350 0.000 0.000 0.192 268 E C 2.292 178.898 176.600 0.009 0.000 0.984 268 E CA 0.264 56.676 56.400 0.020 0.000 0.806 268 E CB -0.163 29.570 29.700 0.055 0.000 0.750 268 E HN 0.066 nan 8.360 nan 0.000 0.458 269 V N 1.673 121.595 119.914 0.015 0.000 2.343 269 V HA -0.254 3.866 4.120 0.000 0.000 0.247 269 V C 1.729 177.838 176.094 0.024 0.000 1.051 269 V CA 1.746 64.055 62.300 0.016 0.000 1.036 269 V CB -0.509 31.327 31.823 0.021 0.000 0.654 269 V HN 0.289 nan 8.190 nan 0.000 0.451 270 N N 0.563 119.273 118.700 0.017 0.000 2.166 270 N HA -0.105 4.635 4.740 0.000 0.000 0.186 270 N C 1.874 177.398 175.510 0.022 0.000 1.019 270 N CA 1.645 54.707 53.050 0.021 0.000 0.856 270 N CB -0.497 37.992 38.487 0.004 0.000 0.993 270 N HN 0.493 nan 8.380 nan 0.000 0.426 271 A N 0.907 123.735 122.820 0.014 0.000 1.902 271 A HA 0.047 4.367 4.320 0.000 0.000 0.217 271 A C 2.360 179.961 177.584 0.029 0.000 1.181 271 A CA 1.860 53.907 52.037 0.018 0.000 0.623 271 A CB -0.810 18.195 19.000 0.008 0.000 0.818 271 A HN 0.307 nan 8.150 nan 0.000 0.443 272 A N -0.266 122.566 122.820 0.020 0.000 1.902 272 A HA -0.040 4.280 4.320 0.000 0.000 0.217 272 A C 2.174 179.798 177.584 0.068 0.000 1.181 272 A CA 1.505 53.555 52.037 0.021 0.000 0.623 272 A CB -0.599 18.386 19.000 -0.024 0.000 0.818 272 A HN 0.467 nan 8.150 nan 0.000 0.443 273 L N -0.765 120.497 121.223 0.064 0.000 2.093 273 L HA -0.177 4.163 4.340 0.000 0.000 0.208 273 L C 2.633 179.563 176.870 0.101 0.000 1.085 273 L CA 1.831 56.731 54.840 0.101 0.000 0.755 273 L CB -0.381 41.710 42.059 0.054 0.000 0.904 273 L HN 0.479 nan 8.230 nan 0.000 0.435 274 K N -0.210 120.230 120.400 0.068 0.000 2.002 274 K HA -0.172 4.148 4.320 0.000 0.000 0.209 274 K C 2.035 178.681 176.600 0.075 0.000 1.048 274 K CA 1.945 58.270 56.287 0.064 0.000 0.930 274 K CB -0.082 32.449 32.500 0.052 0.000 0.714 274 K HN 0.162 nan 8.250 nan 0.000 0.438 275 T N 0.929 115.533 114.554 0.084 0.000 2.684 275 T HA -0.180 4.170 4.350 0.000 0.000 0.267 275 T C 1.425 176.198 174.700 0.122 0.000 1.036 275 T CA 1.593 63.747 62.100 0.089 0.000 1.148 275 T CB -0.410 68.508 68.868 0.084 0.000 0.863 275 T HN 0.288 nan 8.240 nan 0.000 0.436 276 F N 1.425 121.371 119.950 -0.006 0.000 2.134 276 F HA 0.006 4.533 4.527 0.000 0.000 0.299 276 F C 1.764 177.556 175.800 -0.013 0.000 1.097 276 F CA 0.797 58.791 58.000 -0.010 0.000 1.264 276 F CB -0.518 38.469 39.000 -0.023 0.000 1.001 276 F HN 0.003 nan 8.300 nan 0.000 0.479 277 L N 0.250 121.399 121.223 -0.124 0.000 2.201 277 L HA -0.001 4.339 4.340 0.000 0.000 0.212 277 L C 2.532 179.358 176.870 -0.072 0.000 1.105 277 L CA 1.538 56.241 54.840 -0.228 0.000 0.775 277 L CB -1.455 40.452 42.059 -0.254 0.000 0.913 277 L HN 0.233 nan 8.230 nan 0.000 0.440 278 A N -1.462 121.349 122.820 -0.015 0.000 2.119 278 A HA -0.051 4.269 4.320 0.000 0.000 0.216 278 A C 1.475 179.044 177.584 -0.025 0.000 1.152 278 A CA 0.438 52.486 52.037 0.019 0.000 0.708 278 A CB -0.293 18.727 19.000 0.035 0.000 0.805 278 A HN 0.269 nan 8.150 nan 0.000 0.460 279 K N 0.000 120.351 120.400 -0.081 0.000 2.780 279 K HA 0.000 4.320 4.320 0.000 0.000 0.191 279 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 279 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543