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 3g7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEXXX XXXXXXNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYYP QIFGQKVPVG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFGRYFT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 D N 2.515 122.947 120.400 0.053 0.000 2.350 2 D HA 0.391 5.033 4.640 0.003 0.000 0.249 2 D C -1.204 175.136 176.300 0.067 0.000 1.119 2 D CA 0.507 54.496 54.000 -0.019 0.000 0.886 2 D CB 1.139 41.904 40.800 -0.057 0.000 1.195 2 D HN 0.303 nan 8.370 nan 0.000 0.437 3 F N 3.043 122.849 119.950 -0.240 0.000 2.500 3 F HA 0.255 4.784 4.527 0.002 0.000 0.349 3 F C -1.366 174.353 175.800 -0.135 0.000 1.127 3 F CA -1.094 56.831 58.000 -0.124 0.000 0.998 3 F CB 0.411 39.316 39.000 -0.158 0.000 1.237 3 F HN 0.146 nan 8.300 nan 0.000 0.439 4 Y N 7.314 127.481 120.300 -0.221 0.000 2.404 4 Y HA 0.387 4.939 4.550 0.003 0.000 0.344 4 Y C -0.280 175.415 175.900 -0.342 0.000 0.995 4 Y CA -0.242 57.752 58.100 -0.176 0.000 1.201 4 Y CB 0.214 38.619 38.460 -0.092 0.000 1.151 4 Y HN 0.601 nan 8.280 nan 0.000 0.517 5 Y N 1.219 121.319 120.300 -0.334 0.000 2.670 5 Y HA 0.828 5.380 4.550 0.003 0.000 0.334 5 Y C -2.340 173.491 175.900 -0.115 0.000 1.185 5 Y CA -1.716 56.164 58.100 -0.366 0.000 1.053 5 Y CB 1.387 39.476 38.460 -0.619 0.000 1.298 5 Y HN 0.322 nan 8.280 nan 0.000 0.459 6 L N 2.866 123.823 121.223 -0.444 0.000 2.408 6 L HA 0.455 4.797 4.340 0.003 0.000 0.268 6 L C -1.874 174.804 176.870 -0.320 0.000 0.986 6 L CA -2.185 52.324 54.840 -0.552 0.000 0.820 6 L CB 2.964 44.921 42.059 -0.170 0.000 1.303 6 L HN 0.507 nan 8.230 nan 0.000 0.411 7 P HA -0.134 nan 4.420 nan 0.000 0.216 7 P C 1.311 178.708 177.300 0.162 0.000 1.150 7 P CA 1.260 64.425 63.100 0.109 0.000 0.837 7 P CB 0.251 32.014 31.700 0.105 0.000 0.786 8 G N -0.301 108.601 108.800 0.171 0.000 2.470 8 G HA2 -0.158 3.803 3.960 0.003 0.000 0.220 8 G HA3 -0.158 3.803 3.960 0.003 0.000 0.220 8 G C 0.793 175.848 174.900 0.258 0.000 1.121 8 G CA 0.215 45.520 45.100 0.342 0.000 0.766 8 G HN 0.432 nan 8.290 nan 0.000 0.553 9 S N 0.398 116.199 115.700 0.168 0.000 2.455 9 S HA 0.511 4.983 4.470 0.003 0.000 0.278 9 S C 1.688 176.289 174.600 0.001 0.000 1.216 9 S CA 0.290 58.529 58.200 0.066 0.000 1.055 9 S CB 1.147 64.399 63.200 0.087 0.000 0.939 9 S HN 0.451 nan 8.310 nan 0.000 0.494 10 A N 7.891 130.625 122.820 -0.144 0.000 1.873 10 A HA 0.026 4.348 4.320 0.003 0.000 0.218 10 A C -0.478 177.051 177.584 -0.092 0.000 1.193 10 A CA 1.534 53.484 52.037 -0.145 0.000 0.629 10 A CB -1.920 16.912 19.000 -0.279 0.000 0.826 10 A HN 0.716 nan 8.150 nan 0.000 0.447 11 P HA -0.141 nan 4.420 nan 0.000 0.216 11 P C 1.564 178.928 177.300 0.107 0.000 1.153 11 P CA 1.482 64.562 63.100 -0.033 0.000 0.858 11 P CB -0.333 31.340 31.700 -0.045 0.000 0.789 12 C N -0.965 118.431 119.300 0.161 0.000 2.429 12 C HA -0.102 4.359 4.460 0.003 0.000 0.277 12 C C 2.689 177.883 174.990 0.340 0.000 1.262 12 C CA 0.795 60.027 59.018 0.357 0.000 1.733 12 C CB -1.599 26.351 27.740 0.349 0.000 2.010 12 C HN 0.258 nan 8.230 nan 0.000 0.483 13 R N 0.901 121.526 120.500 0.208 0.000 2.096 13 R HA -0.084 4.257 4.340 0.003 0.000 0.235 13 R C 2.400 178.753 176.300 0.088 0.000 1.127 13 R CA 1.461 57.650 56.100 0.149 0.000 0.968 13 R CB -0.460 29.913 30.300 0.122 0.000 0.861 13 R HN 0.561 nan 8.270 nan 0.000 0.440 14 A N 0.674 123.539 122.820 0.074 0.000 1.908 14 A HA -0.136 4.186 4.320 0.003 0.000 0.218 14 A C 2.324 179.917 177.584 0.014 0.000 1.181 14 A CA 1.515 53.580 52.037 0.045 0.000 0.627 14 A CB -0.516 18.506 19.000 0.037 0.000 0.818 14 A HN 0.122 nan 8.150 nan 0.000 0.445 15 V N -0.184 119.747 119.914 0.028 0.000 2.358 15 V HA -0.309 3.812 4.120 0.003 0.000 0.246 15 V C 2.620 178.587 176.094 -0.212 0.000 1.047 15 V CA 2.173 64.423 62.300 -0.083 0.000 1.035 15 V CB -0.979 30.806 31.823 -0.063 0.000 0.658 15 V HN 0.631 nan 8.190 nan 0.000 0.452 16 Q N -0.748 118.947 119.800 -0.173 0.000 2.096 16 Q HA -0.239 4.102 4.340 0.003 0.000 0.204 16 Q C 2.310 178.234 176.000 -0.126 0.000 0.982 16 Q CA 1.928 57.614 55.803 -0.196 0.000 0.850 16 Q CB -0.257 28.436 28.738 -0.074 0.000 0.901 16 Q HN 0.570 nan 8.270 nan 0.000 0.422 17 M N -0.340 119.222 119.600 -0.062 0.000 2.117 17 M HA -0.149 4.332 4.480 0.003 0.000 0.262 17 M C 2.151 178.415 176.300 -0.061 0.000 1.065 17 M CA 1.398 56.671 55.300 -0.045 0.000 1.114 17 M CB -0.247 32.347 32.600 -0.009 0.000 1.361 17 M HN 0.203 nan 8.290 nan 0.000 0.408 18 T N 0.731 115.243 114.554 -0.070 0.000 2.746 18 T HA -0.085 4.267 4.350 0.003 0.000 0.267 18 T C 1.892 176.534 174.700 -0.096 0.000 1.039 18 T CA 1.503 63.559 62.100 -0.073 0.000 1.142 18 T CB -0.351 68.475 68.868 -0.069 0.000 0.866 18 T HN 0.488 nan 8.240 nan 0.000 0.444 19 A N 1.541 124.271 122.820 -0.150 0.000 1.902 19 A HA 0.190 4.512 4.320 0.003 0.000 0.217 19 A C 2.677 180.183 177.584 -0.130 0.000 1.181 19 A CA 1.764 53.694 52.037 -0.179 0.000 0.623 19 A CB -1.155 17.675 19.000 -0.283 0.000 0.818 19 A HN 0.500 nan 8.150 nan 0.000 0.443 20 A N 0.023 122.774 122.820 -0.114 0.000 1.908 20 A HA 0.082 4.404 4.320 0.003 0.000 0.218 20 A C 2.511 180.062 177.584 -0.055 0.000 1.181 20 A CA 2.308 54.298 52.037 -0.079 0.000 0.627 20 A CB -1.082 17.878 19.000 -0.068 0.000 0.818 20 A HN 1.128 nan 8.150 nan 0.000 0.445 21 A N -0.309 122.480 122.820 -0.053 0.000 1.933 21 A HA 0.001 4.323 4.320 0.003 0.000 0.218 21 A C 2.098 179.668 177.584 -0.023 0.000 1.175 21 A CA 2.097 54.111 52.037 -0.038 0.000 0.628 21 A CB -0.952 18.024 19.000 -0.040 0.000 0.814 21 A HN 1.225 nan 8.150 nan 0.000 0.444 22 V N -4.168 115.734 119.914 -0.019 0.000 3.647 22 V HA 0.533 4.655 4.120 0.003 0.000 0.279 22 V C 1.264 177.391 176.094 0.055 0.000 1.314 22 V CA 0.643 62.958 62.300 0.026 0.000 1.125 22 V CB -0.781 31.068 31.823 0.043 0.000 0.907 22 V HN 1.533 nan 8.190 nan 0.000 0.434 23 G N 0.132 108.936 108.800 0.006 0.000 2.149 23 G HA2 -0.188 3.773 3.960 0.003 0.000 0.235 23 G HA3 -0.188 3.773 3.960 0.003 0.000 0.235 23 G C -0.051 174.830 174.900 -0.031 0.000 1.018 23 G CA 0.118 45.220 45.100 0.004 0.000 0.728 23 G HN 0.784 nan 8.290 nan 0.000 0.508 24 V N 1.082 120.944 119.914 -0.087 0.000 2.407 24 V HA 0.400 4.522 4.120 0.003 0.000 0.278 24 V C 0.340 176.333 176.094 -0.167 0.000 1.037 24 V CA -0.623 61.574 62.300 -0.171 0.000 0.900 24 V CB 1.673 33.309 31.823 -0.310 0.000 0.983 24 V HN 0.329 nan 8.190 nan 0.000 0.459 25 E N 5.399 125.510 120.200 -0.147 0.000 2.146 25 E HA 0.384 4.735 4.350 0.003 0.000 0.282 25 E C -0.883 175.624 176.600 -0.155 0.000 0.989 25 E CA -0.344 55.978 56.400 -0.130 0.000 0.799 25 E CB 1.812 31.461 29.700 -0.085 0.000 1.088 25 E HN 0.496 nan 8.360 nan 0.000 0.397 26 L N 3.125 124.239 121.223 -0.182 0.000 2.292 26 L HA 0.231 4.573 4.340 0.003 0.000 0.284 26 L C 0.554 177.357 176.870 -0.112 0.000 1.065 26 L CA -0.726 54.004 54.840 -0.183 0.000 0.806 26 L CB 0.502 42.373 42.059 -0.313 0.000 1.175 26 L HN 0.296 nan 8.230 nan 0.000 0.431 27 N N 3.898 122.555 118.700 -0.072 0.000 2.415 27 N HA 0.221 4.963 4.740 0.003 0.000 0.250 27 N C -0.753 174.721 175.510 -0.061 0.000 1.127 27 N CA -0.127 52.889 53.050 -0.058 0.000 0.945 27 N CB 0.226 38.684 38.487 -0.049 0.000 1.196 27 N HN 0.432 nan 8.380 nan 0.000 0.499 28 L N 3.528 124.714 121.223 -0.061 0.000 2.410 28 L HA 0.232 4.574 4.340 0.003 0.000 0.273 28 L C 0.514 177.394 176.870 0.016 0.000 1.144 28 L CA -0.014 54.789 54.840 -0.061 0.000 0.863 28 L CB 0.418 42.399 42.059 -0.129 0.000 1.140 28 L HN 0.266 nan 8.230 nan 0.000 0.463 29 K N 6.052 126.454 120.400 0.004 0.000 2.507 29 K HA 0.410 4.732 4.320 0.003 0.000 0.253 29 K C -0.698 175.964 176.600 0.102 0.000 0.969 29 K CA -0.571 55.682 56.287 -0.057 0.000 0.908 29 K CB 1.927 34.151 32.500 -0.461 0.000 1.127 29 K HN 0.524 nan 8.250 nan 0.000 0.437 30 L N 2.387 123.671 121.223 0.100 0.000 2.477 30 L HA 0.082 4.423 4.340 0.003 0.000 0.272 30 L C 0.214 177.080 176.870 -0.007 0.000 1.157 30 L CA 0.571 55.392 54.840 -0.032 0.000 0.889 30 L CB 0.064 42.089 42.059 -0.056 0.000 1.158 30 L HN 0.437 nan 8.230 nan 0.000 0.473 31 T N 2.770 117.304 114.554 -0.034 0.000 3.155 31 T HA 0.207 4.559 4.350 0.003 0.000 0.384 31 T C -0.072 174.602 174.700 -0.043 0.000 1.351 31 T CA -0.613 61.493 62.100 0.010 0.000 1.198 31 T CB -0.087 68.821 68.868 0.066 0.000 1.106 31 T HN 0.462 nan 8.240 nan 0.000 0.564 32 N N 2.771 121.446 118.700 -0.042 0.000 2.431 32 N HA 0.211 4.953 4.740 0.003 0.000 0.265 32 N C 1.184 176.660 175.510 -0.057 0.000 1.184 32 N CA -0.232 52.789 53.050 -0.049 0.000 0.943 32 N CB 0.865 39.327 38.487 -0.041 0.000 1.080 32 N HN 0.463 nan 8.380 nan 0.000 0.477 33 L N 1.723 122.908 121.223 -0.063 0.000 2.102 33 L HA -0.020 4.321 4.340 0.003 0.000 0.202 33 L C 1.963 178.765 176.870 -0.114 0.000 1.076 33 L CA 0.639 55.421 54.840 -0.096 0.000 0.761 33 L CB -0.236 41.766 42.059 -0.096 0.000 0.921 33 L HN 0.658 nan 8.230 nan 0.000 0.444 34 M N 0.093 119.638 119.600 -0.093 0.000 2.426 34 M HA -0.185 4.297 4.480 0.003 0.000 0.261 34 M C 2.239 178.492 176.300 -0.079 0.000 1.068 34 M CA 1.664 56.909 55.300 -0.091 0.000 1.066 34 M CB -1.172 31.397 32.600 -0.053 0.000 1.399 34 M HN 0.349 nan 8.290 nan 0.000 0.449 35 A N -0.437 122.341 122.820 -0.070 0.000 1.943 35 A HA 0.412 4.734 4.320 0.003 0.000 0.213 35 A C 1.457 178.994 177.584 -0.078 0.000 1.181 35 A CA 1.051 53.050 52.037 -0.063 0.000 0.653 35 A CB -0.340 18.631 19.000 -0.047 0.000 0.833 35 A HN 0.589 nan 8.150 nan 0.000 0.451 36 G N 0.221 108.963 108.800 -0.097 0.000 2.956 36 G HA2 -0.095 3.867 3.960 0.003 0.000 0.263 36 G HA3 -0.095 3.867 3.960 0.003 0.000 0.263 36 G C -0.461 174.386 174.900 -0.089 0.000 1.090 36 G CA 0.162 45.190 45.100 -0.120 0.000 1.185 36 G HN 0.511 nan 8.290 nan 0.000 0.566 48 P HA 0.049 nan 4.420 nan 0.000 0.253 48 P C 0.372 177.422 177.300 -0.417 0.000 1.281 48 P CA 0.593 63.486 63.100 -0.344 0.000 0.792 48 P CB 0.436 32.017 31.700 -0.197 0.000 1.193 49 Q N 0.085 119.524 119.800 -0.602 0.000 2.171 49 Q HA 0.037 4.379 4.340 0.003 0.000 0.218 49 Q C -0.116 175.322 176.000 -0.937 0.000 0.822 49 Q CA -0.156 55.239 55.803 -0.679 0.000 0.987 49 Q CB -0.334 28.144 28.738 -0.434 0.000 1.144 49 Q HN 0.328 nan 8.270 nan 0.000 0.494 50 H N -3.563 115.311 119.070 -0.327 0.000 2.636 50 H HA -0.207 4.351 4.556 0.004 0.000 0.312 50 H C -0.957 174.228 175.328 -0.238 0.000 1.106 50 H CA 0.552 56.437 56.048 -0.271 0.000 1.139 50 H CB -3.122 26.529 29.762 -0.184 0.000 1.423 50 H HN 0.151 nan 8.280 nan 0.000 0.407 51 C N 1.321 120.458 119.300 -0.272 0.000 2.632 51 C HA 0.470 4.932 4.460 0.003 0.000 0.415 51 C C 1.562 176.519 174.990 -0.056 0.000 1.332 51 C CA -0.190 58.749 59.018 -0.131 0.000 1.874 51 C CB -1.305 26.349 27.740 -0.143 0.000 2.596 51 C HN 0.677 nan 8.230 nan 0.000 0.590 52 I N 3.878 124.452 120.570 0.006 0.000 2.441 52 I HA 0.626 4.798 4.170 0.003 0.000 0.295 52 I C -2.370 173.777 176.117 0.050 0.000 0.994 52 I CA -2.042 59.264 61.300 0.011 0.000 1.144 52 I CB 1.442 39.432 38.000 -0.016 0.000 1.314 52 I HN 0.369 nan 8.210 nan 0.000 0.445 53 P HA 0.308 nan 4.420 nan 0.000 0.281 53 P C -0.796 176.572 177.300 0.114 0.000 1.249 53 P CA -0.199 62.901 63.100 -0.001 0.000 0.810 53 P CB 1.381 33.145 31.700 0.108 0.000 1.008 54 T N 2.386 116.991 114.554 0.085 0.000 2.812 54 T HA 0.405 4.757 4.350 0.003 0.000 0.282 54 T C -0.403 174.496 174.700 0.332 0.000 0.990 54 T CA -0.358 61.870 62.100 0.214 0.000 0.960 54 T CB 0.744 69.670 68.868 0.097 0.000 0.948 54 T HN 0.228 nan 8.240 nan 0.000 0.438 55 L N 4.889 126.312 121.223 0.334 0.000 2.295 55 L HA 0.710 5.052 4.340 0.003 0.000 0.285 55 L C -0.983 176.025 176.870 0.229 0.000 1.035 55 L CA -0.393 54.654 54.840 0.345 0.000 0.806 55 L CB 1.198 43.433 42.059 0.293 0.000 1.214 55 L HN 0.433 nan 8.230 nan 0.000 0.426 56 V N 4.896 124.965 119.914 0.258 0.000 2.376 56 V HA 0.352 4.474 4.120 0.003 0.000 0.287 56 V C -0.415 175.805 176.094 0.211 0.000 1.015 56 V CA -0.840 61.586 62.300 0.209 0.000 0.834 56 V CB 1.191 33.167 31.823 0.256 0.000 1.001 56 V HN 0.887 nan 8.190 nan 0.000 0.428 57 D N 4.048 124.602 120.400 0.257 0.000 2.447 57 D HA 0.059 4.701 4.640 0.003 0.000 0.265 57 D C 1.380 177.824 176.300 0.242 0.000 1.250 57 D CA -0.299 53.884 54.000 0.306 0.000 1.046 57 D CB 0.615 41.716 40.800 0.502 0.000 1.095 57 D HN 0.490 nan 8.370 nan 0.000 0.555 58 E N 0.170 120.512 120.200 0.238 0.000 2.160 58 E HA -0.270 4.081 4.350 0.003 0.000 0.195 58 E C 0.310 177.002 176.600 0.153 0.000 0.991 58 E CA 1.562 58.065 56.400 0.172 0.000 0.810 58 E CB -0.667 29.130 29.700 0.162 0.000 0.742 58 E HN 0.598 nan 8.360 nan 0.000 0.466 59 D N -0.087 120.422 120.400 0.181 0.000 2.328 59 D HA 0.242 4.884 4.640 0.003 0.000 0.221 59 D C 0.831 177.232 176.300 0.169 0.000 1.072 59 D CA 0.910 55.002 54.000 0.153 0.000 0.850 59 D CB 0.478 41.360 40.800 0.138 0.000 0.922 59 D HN 0.419 nan 8.370 nan 0.000 0.516 60 G N 0.936 109.848 108.800 0.186 0.000 2.143 60 G HA2 -0.316 3.646 3.960 0.003 0.000 0.249 60 G HA3 -0.316 3.646 3.960 0.003 0.000 0.249 60 G C 0.162 175.178 174.900 0.194 0.000 0.981 60 G CA -0.357 44.842 45.100 0.165 0.000 0.665 60 G HN 0.386 nan 8.290 nan 0.000 0.528 61 F N 1.768 121.771 119.950 0.089 0.000 2.541 61 F HA 0.497 5.025 4.527 0.001 0.000 0.378 61 F C 0.477 176.314 175.800 0.063 0.000 1.068 61 F CA -0.466 57.569 58.000 0.058 0.000 1.199 61 F CB 0.877 39.899 39.000 0.037 0.000 1.091 61 F HN 0.041 nan 8.300 nan 0.000 0.555 62 V N 8.210 127.801 119.914 -0.540 0.000 2.394 62 V HA 0.408 4.530 4.120 0.003 0.000 0.282 62 V C -0.595 175.117 176.094 -0.636 0.000 1.031 62 V CA -0.718 61.371 62.300 -0.351 0.000 0.881 62 V CB 1.140 32.940 31.823 -0.040 0.000 0.982 62 V HN 0.656 nan 8.190 nan 0.000 0.451 63 L N 6.685 127.687 121.223 -0.369 0.000 2.410 63 L HA 0.812 5.153 4.340 0.003 0.000 0.270 63 L C -0.816 176.085 176.870 0.053 0.000 0.983 63 L CA -0.308 54.299 54.840 -0.390 0.000 0.822 63 L CB 1.851 43.646 42.059 -0.440 0.000 1.285 63 L HN 0.814 nan 8.230 nan 0.000 0.409 64 W N 2.945 124.170 121.300 -0.124 0.000 3.207 64 W HA 0.807 5.469 4.660 0.002 0.000 0.326 64 W C -0.492 176.004 176.519 -0.038 0.000 1.190 64 W CA -1.131 56.183 57.345 -0.051 0.000 1.011 64 W CB 0.494 29.918 29.460 -0.060 0.000 1.511 64 W HN 0.727 nan 8.180 nan 0.000 0.606 65 E N 0.352 120.636 120.200 0.141 0.000 7.230 65 E HA -0.193 4.159 4.350 0.003 0.000 0.212 65 E C 0.796 177.406 176.600 0.017 0.000 0.998 65 E CA 0.621 57.038 56.400 0.028 0.000 1.594 65 E CB -1.034 28.608 29.700 -0.097 0.000 0.917 65 E HN 0.890 nan 8.360 nan 0.000 0.275 66 S N 4.301 120.032 115.700 0.053 0.000 2.374 66 S HA -0.271 4.200 4.470 0.003 0.000 0.227 66 S C 1.675 176.276 174.600 0.001 0.000 1.037 66 S CA 1.436 59.672 58.200 0.059 0.000 1.024 66 S CB -0.156 63.079 63.200 0.058 0.000 0.861 66 S HN 0.621 nan 8.310 nan 0.000 0.456 67 R N 1.568 122.038 120.500 -0.051 0.000 2.090 67 R HA 0.256 4.598 4.340 0.003 0.000 0.228 67 R C 2.776 179.013 176.300 -0.105 0.000 1.110 67 R CA 1.094 57.136 56.100 -0.097 0.000 0.973 67 R CB -0.777 29.424 30.300 -0.166 0.000 0.869 67 R HN 0.555 nan 8.270 nan 0.000 0.440 68 A N 1.146 123.905 122.820 -0.102 0.000 1.902 68 A HA -0.142 4.180 4.320 0.003 0.000 0.217 68 A C 2.132 179.712 177.584 -0.007 0.000 1.181 68 A CA 1.245 53.234 52.037 -0.080 0.000 0.623 68 A CB -0.509 18.415 19.000 -0.127 0.000 0.818 68 A HN 0.186 nan 8.150 nan 0.000 0.443 69 I N -0.546 120.031 120.570 0.012 0.000 2.179 69 I HA -0.339 3.833 4.170 0.003 0.000 0.242 69 I C 2.819 178.990 176.117 0.091 0.000 1.088 69 I CA 1.622 62.980 61.300 0.097 0.000 1.357 69 I CB -0.495 37.571 38.000 0.110 0.000 1.051 69 I HN 0.443 nan 8.210 nan 0.000 0.409 70 Q N 0.548 120.351 119.800 0.006 0.000 2.077 70 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 70 Q C 2.373 178.313 176.000 -0.100 0.000 0.989 70 Q CA 1.764 57.538 55.803 -0.048 0.000 0.853 70 Q CB -0.189 28.504 28.738 -0.074 0.000 0.907 70 Q HN 0.554 nan 8.270 nan 0.000 0.418 71 I N -0.546 119.934 120.570 -0.149 0.000 2.252 71 I HA -0.284 3.887 4.170 0.003 0.000 0.245 71 I C 2.266 178.350 176.117 -0.054 0.000 1.102 71 I CA 1.100 62.227 61.300 -0.289 0.000 1.385 71 I CB -0.322 37.509 38.000 -0.282 0.000 1.064 71 I HN 0.223 nan 8.210 nan 0.000 0.414 72 Y N 1.684 121.958 120.300 -0.044 0.000 2.165 72 Y HA -0.235 4.316 4.550 0.003 0.000 0.286 72 Y C 2.279 178.241 175.900 0.102 0.000 1.155 72 Y CA 1.553 59.683 58.100 0.050 0.000 1.164 72 Y CB -0.319 38.206 38.460 0.108 0.000 0.978 72 Y HN 0.022 nan 8.280 nan 0.000 0.513 73 L N -1.331 119.938 121.223 0.077 0.000 2.046 73 L HA -0.244 4.098 4.340 0.003 0.000 0.208 73 L C 2.348 179.233 176.870 0.026 0.000 1.077 73 L CA 1.282 56.145 54.840 0.038 0.000 0.747 73 L CB -0.759 41.298 42.059 -0.004 0.000 0.896 73 L HN 0.122 nan 8.230 nan 0.000 0.432 74 V N -0.347 119.555 119.914 -0.020 0.000 2.270 74 V HA -0.252 3.870 4.120 0.003 0.000 0.245 74 V C 2.380 178.485 176.094 0.019 0.000 1.043 74 V CA 1.762 64.063 62.300 0.001 0.000 1.014 74 V CB -0.489 31.323 31.823 -0.019 0.000 0.645 74 V HN 0.441 nan 8.190 nan 0.000 0.447 75 E N -0.122 120.084 120.200 0.011 0.000 2.085 75 E HA -0.273 4.079 4.350 0.003 0.000 0.194 75 E C 2.238 178.783 176.600 -0.092 0.000 0.994 75 E CA 1.492 57.901 56.400 0.016 0.000 0.801 75 E CB -0.070 29.666 29.700 0.061 0.000 0.743 75 E HN 0.509 nan 8.360 nan 0.000 0.453 76 K N -0.461 119.802 120.400 -0.227 0.000 2.168 76 K HA -0.020 4.301 4.320 0.003 0.000 0.201 76 K C 1.365 177.712 176.600 -0.422 0.000 1.049 76 K CA 0.543 56.582 56.287 -0.414 0.000 0.974 76 K CB 0.254 32.294 32.500 -0.766 0.000 0.792 76 K HN 0.061 nan 8.250 nan 0.000 0.463 77 Y N -1.259 118.959 120.300 -0.135 0.000 2.458 77 Y HA 0.233 4.785 4.550 0.003 0.000 0.254 77 Y C 1.847 177.808 175.900 0.102 0.000 1.120 77 Y CA 0.384 58.459 58.100 -0.041 0.000 1.282 77 Y CB 1.156 39.567 38.460 -0.083 0.000 1.109 77 Y HN 0.166 nan 8.280 nan 0.000 0.526 78 G N -1.088 107.810 108.800 0.163 0.000 2.850 78 G HA2 0.130 4.091 3.960 0.003 0.000 0.211 78 G HA3 0.130 4.091 3.960 0.003 0.000 0.211 78 G C 1.588 176.454 174.900 -0.057 0.000 1.124 78 G CA 0.551 45.696 45.100 0.075 0.000 0.769 78 G HN 0.281 nan 8.290 nan 0.000 0.535 79 A N 1.183 124.007 122.820 0.007 0.000 2.209 79 A HA 0.090 4.411 4.320 0.003 0.000 0.212 79 A C 1.859 179.421 177.584 -0.035 0.000 1.158 79 A CA 1.536 53.556 52.037 -0.029 0.000 0.742 79 A CB -0.706 18.288 19.000 -0.010 0.000 0.790 79 A HN 0.698 nan 8.150 nan 0.000 0.472 80 H N -1.610 117.437 119.070 -0.037 0.000 2.389 80 H HA 0.012 4.570 4.556 0.003 0.000 0.299 80 H C 0.548 175.864 175.328 -0.020 0.000 1.081 80 H CA 0.994 57.022 56.048 -0.033 0.000 1.345 80 H CB -0.172 29.570 29.762 -0.034 0.000 1.393 80 H HN 0.291 nan 8.280 nan 0.000 0.520 81 D N 0.606 120.569 120.400 -0.729 0.000 2.468 81 D HA 0.233 4.875 4.640 0.003 0.000 0.218 81 D C 1.113 177.278 176.300 -0.225 0.000 1.155 81 D CA 0.278 54.028 54.000 -0.417 0.000 0.924 81 D CB 0.624 41.136 40.800 -0.479 0.000 1.029 81 D HN 0.484 nan 8.370 nan 0.000 0.515 82 A N 3.690 126.433 122.820 -0.127 0.000 1.940 82 A HA -0.190 4.132 4.320 0.003 0.000 0.219 82 A C 1.704 179.247 177.584 -0.068 0.000 1.176 82 A CA 1.256 53.246 52.037 -0.079 0.000 0.631 82 A CB -0.068 18.901 19.000 -0.052 0.000 0.814 82 A HN 0.458 nan 8.150 nan 0.000 0.446 83 D N -0.345 120.014 120.400 -0.069 0.000 2.178 83 D HA -0.106 4.535 4.640 0.003 0.000 0.202 83 D C 1.872 178.139 176.300 -0.056 0.000 0.974 83 D CA 0.650 54.618 54.000 -0.054 0.000 0.841 83 D CB -0.287 40.486 40.800 -0.046 0.000 0.953 83 D HN 0.360 nan 8.370 nan 0.000 0.478 84 L N 0.803 121.980 121.223 -0.078 0.000 2.027 84 L HA -0.065 4.277 4.340 0.003 0.000 0.206 84 L C 2.072 178.913 176.870 -0.048 0.000 1.074 84 L CA 1.634 56.431 54.840 -0.072 0.000 0.745 84 L CB -0.776 41.220 42.059 -0.104 0.000 0.898 84 L HN -0.030 nan 8.230 nan 0.000 0.433 85 A N 0.020 122.809 122.820 -0.052 0.000 1.908 85 A HA -0.286 4.035 4.320 0.003 0.000 0.218 85 A C 2.082 179.681 177.584 0.026 0.000 1.181 85 A CA 1.901 53.938 52.037 0.001 0.000 0.627 85 A CB -0.606 18.392 19.000 -0.003 0.000 0.818 85 A HN 0.601 nan 8.150 nan 0.000 0.445 86 E N 0.153 120.346 120.200 -0.013 0.000 2.077 86 E HA -0.158 4.193 4.350 0.003 0.000 0.193 86 E C 2.145 178.736 176.600 -0.016 0.000 0.989 86 E CA 1.478 57.863 56.400 -0.024 0.000 0.800 86 E CB -0.257 29.421 29.700 -0.038 0.000 0.746 86 E HN 0.599 nan 8.360 nan 0.000 0.452 87 R N -0.241 120.248 120.500 -0.019 0.000 2.070 87 R HA -0.075 4.267 4.340 0.003 0.000 0.233 87 R C 2.556 178.851 176.300 -0.009 0.000 1.137 87 R CA 1.686 57.772 56.100 -0.024 0.000 0.945 87 R CB -0.512 29.764 30.300 -0.040 0.000 0.845 87 R HN 0.268 nan 8.270 nan 0.000 0.430 88 L N -1.268 119.963 121.223 0.014 0.000 2.201 88 L HA -0.104 4.238 4.340 0.003 0.000 0.212 88 L C 0.500 177.459 176.870 0.148 0.000 1.105 88 L CA 0.717 55.582 54.840 0.043 0.000 0.775 88 L CB 0.117 42.194 42.059 0.029 0.000 0.913 88 L HN 0.227 nan 8.230 nan 0.000 0.440 89 Y N 0.465 120.741 120.300 -0.039 0.000 2.583 89 Y HA 0.305 4.856 4.550 0.002 0.000 0.303 89 Y C -2.579 173.292 175.900 -0.048 0.000 1.108 89 Y CA -3.476 54.602 58.100 -0.036 0.000 1.252 89 Y CB 0.268 38.720 38.460 -0.012 0.000 1.114 89 Y HN -0.144 nan 8.280 nan 0.000 0.594 90 P HA 0.035 nan 4.420 nan 0.000 0.265 90 P C 0.662 177.783 177.300 -0.298 0.000 1.187 90 P CA 0.725 63.727 63.100 -0.163 0.000 0.766 90 P CB 1.231 32.864 31.700 -0.111 0.000 0.820 91 S N 0.167 115.734 115.700 -0.222 0.000 2.486 91 S HA -0.030 4.442 4.470 0.003 0.000 0.220 91 S C 0.572 175.068 174.600 -0.172 0.000 1.011 91 S CA -0.027 58.035 58.200 -0.230 0.000 0.921 91 S CB -0.681 62.428 63.200 -0.152 0.000 0.785 91 S HN 0.471 nan 8.310 nan 0.000 0.517 92 D N 3.658 123.977 120.400 -0.135 0.000 2.520 92 D HA 0.146 4.788 4.640 0.003 0.000 0.243 92 D C -1.465 174.764 176.300 -0.118 0.000 1.160 92 D CA -1.321 52.618 54.000 -0.103 0.000 0.877 92 D CB 0.893 41.645 40.800 -0.081 0.000 1.150 92 D HN 0.013 nan 8.370 nan 0.000 0.494 93 P HA -0.210 nan 4.420 nan 0.000 0.216 93 P C 1.140 178.388 177.300 -0.087 0.000 1.157 93 P CA 1.414 64.464 63.100 -0.084 0.000 0.880 93 P CB 0.142 31.813 31.700 -0.049 0.000 0.791 94 R N -0.941 119.516 120.500 -0.072 0.000 2.073 94 R HA -0.076 4.266 4.340 0.003 0.000 0.234 94 R C 2.460 178.708 176.300 -0.086 0.000 1.134 94 R CA 1.126 57.185 56.100 -0.067 0.000 0.952 94 R CB -0.405 29.864 30.300 -0.053 0.000 0.850 94 R HN 0.117 nan 8.270 nan 0.000 0.433 95 R N 0.459 120.901 120.500 -0.097 0.000 2.066 95 R HA -0.097 4.245 4.340 0.003 0.000 0.232 95 R C 2.212 178.420 176.300 -0.153 0.000 1.131 95 R CA 1.192 57.230 56.100 -0.104 0.000 0.955 95 R CB -0.508 29.736 30.300 -0.093 0.000 0.851 95 R HN 0.218 nan 8.270 nan 0.000 0.432 96 R N 0.517 120.881 120.500 -0.226 0.000 2.096 96 R HA -0.065 4.276 4.340 0.003 0.000 0.235 96 R C 2.089 178.139 176.300 -0.415 0.000 1.127 96 R CA 1.422 57.287 56.100 -0.392 0.000 0.968 96 R CB -0.193 29.801 30.300 -0.509 0.000 0.861 96 R HN 0.206 nan 8.270 nan 0.000 0.440 97 A N 0.079 122.773 122.820 -0.210 0.000 1.933 97 A HA -0.109 4.212 4.320 0.003 0.000 0.218 97 A C 2.196 179.758 177.584 -0.037 0.000 1.175 97 A CA 1.615 53.612 52.037 -0.067 0.000 0.628 97 A CB -0.450 18.536 19.000 -0.023 0.000 0.814 97 A HN 0.223 nan 8.150 nan 0.000 0.444 98 V N -0.489 119.375 119.914 -0.083 0.000 2.358 98 V HA -0.209 3.912 4.120 0.003 0.000 0.246 98 V C 2.548 178.608 176.094 -0.057 0.000 1.047 98 V CA 1.829 64.074 62.300 -0.091 0.000 1.035 98 V CB -0.796 30.959 31.823 -0.113 0.000 0.658 98 V HN 0.366 nan 8.190 nan 0.000 0.452 99 V N -0.060 119.826 119.914 -0.047 0.000 2.287 99 V HA -0.328 3.794 4.120 0.003 0.000 0.248 99 V C 2.282 178.462 176.094 0.143 0.000 1.053 99 V CA 2.454 64.770 62.300 0.027 0.000 1.027 99 V CB -0.934 30.913 31.823 0.040 0.000 0.646 99 V HN 0.658 nan 8.190 nan 0.000 0.447 100 H N -0.853 118.303 119.070 0.145 0.000 2.319 100 H HA -0.213 4.345 4.556 0.003 0.000 0.299 100 H C 2.509 178.011 175.328 0.289 0.000 1.092 100 H CA 1.544 57.724 56.048 0.220 0.000 1.302 100 H CB 0.033 29.956 29.762 0.270 0.000 1.373 100 H HN 0.339 nan 8.280 nan 0.000 0.497 101 Q N 1.098 121.074 119.800 0.294 0.000 2.084 101 Q HA -0.169 4.172 4.340 0.003 0.000 0.202 101 Q C 2.043 178.151 176.000 0.181 0.000 0.978 101 Q CA 1.125 57.052 55.803 0.206 0.000 0.844 101 Q CB 0.112 28.859 28.738 0.015 0.000 0.898 101 Q HN 0.362 nan 8.270 nan 0.000 0.426 102 R N 0.325 120.872 120.500 0.077 0.000 2.096 102 R HA -0.033 4.309 4.340 0.003 0.000 0.235 102 R C 2.475 178.909 176.300 0.222 0.000 1.127 102 R CA 0.681 56.841 56.100 0.101 0.000 0.968 102 R CB -0.962 29.341 30.300 0.005 0.000 0.861 102 R HN 0.344 nan 8.270 nan 0.000 0.440 103 L N -0.671 120.644 121.223 0.154 0.000 2.017 103 L HA -0.128 4.213 4.340 0.003 0.000 0.208 103 L C 2.325 179.194 176.870 -0.002 0.000 1.073 103 L CA 1.361 56.224 54.840 0.038 0.000 0.745 103 L CB -0.534 41.481 42.059 -0.073 0.000 0.894 103 L HN 0.024 nan 8.230 nan 0.000 0.432 104 F N -0.774 119.257 119.950 0.135 0.000 2.134 104 F HA -0.285 4.243 4.527 0.002 0.000 0.299 104 F C 2.410 178.303 175.800 0.155 0.000 1.097 104 F CA 1.631 59.701 58.000 0.116 0.000 1.264 104 F CB -0.518 38.537 39.000 0.091 0.000 1.001 104 F HN -0.024 nan 8.300 nan 0.000 0.479 105 F N 1.328 121.413 119.950 0.225 0.000 2.095 105 F HA -0.261 4.267 4.527 0.002 0.000 0.298 105 F C 2.222 178.125 175.800 0.172 0.000 1.104 105 F CA 2.053 60.164 58.000 0.185 0.000 1.232 105 F CB -0.743 38.369 39.000 0.186 0.000 0.987 105 F HN -0.020 nan 8.300 nan 0.000 0.475 106 D N -0.108 120.385 120.400 0.156 0.000 2.092 106 D HA -0.218 4.424 4.640 0.003 0.000 0.193 106 D C 2.366 178.677 176.300 0.019 0.000 0.994 106 D CA 1.844 55.869 54.000 0.040 0.000 0.828 106 D CB -0.629 40.247 40.800 0.127 0.000 0.963 106 D HN 0.219 nan 8.370 nan 0.000 0.450 107 V N -0.182 119.760 119.914 0.046 0.000 2.307 107 V HA -0.092 4.030 4.120 0.003 0.000 0.245 107 V C 2.097 178.243 176.094 0.086 0.000 1.045 107 V CA 2.285 64.624 62.300 0.064 0.000 1.024 107 V CB -0.410 31.430 31.823 0.027 0.000 0.651 107 V HN 0.363 nan 8.190 nan 0.000 0.449 108 A N -2.021 120.849 122.820 0.083 0.000 2.147 108 A HA 0.240 4.562 4.320 0.003 0.000 0.211 108 A C 1.844 179.443 177.584 0.024 0.000 1.160 108 A CA 1.259 53.349 52.037 0.087 0.000 0.781 108 A CB 0.303 19.391 19.000 0.145 0.000 0.842 108 A HN 0.427 nan 8.150 nan 0.000 0.475 109 V N -1.682 118.174 119.914 -0.097 0.000 3.278 109 V HA 0.091 4.212 4.120 0.003 0.000 0.215 109 V C 1.990 177.921 176.094 -0.272 0.000 1.287 109 V CA 0.709 62.897 62.300 -0.187 0.000 1.302 109 V CB -0.544 31.126 31.823 -0.254 0.000 1.228 109 V HN 0.379 nan 8.190 nan 0.000 0.523 110 L N -0.432 120.467 121.223 -0.539 0.000 2.005 110 L HA -0.089 4.252 4.340 0.003 0.000 0.207 110 L C 2.299 179.214 176.870 0.075 0.000 1.072 110 L CA 2.323 56.989 54.840 -0.291 0.000 0.744 110 L CB -0.661 41.176 42.059 -0.369 0.000 0.895 110 L HN 0.456 nan 8.230 nan 0.000 0.433 111 Y N -0.519 119.779 120.300 -0.002 0.000 2.263 111 Y HA -0.230 4.322 4.550 0.003 0.000 0.292 111 Y C 2.737 178.688 175.900 0.085 0.000 1.130 111 Y CA 1.785 59.928 58.100 0.073 0.000 1.179 111 Y CB -0.092 38.380 38.460 0.019 0.000 0.998 111 Y HN 0.382 nan 8.280 nan 0.000 0.532 112 Q N 0.803 120.675 119.800 0.120 0.000 2.077 112 Q HA -0.231 4.111 4.340 0.003 0.000 0.206 112 Q C 2.132 178.104 176.000 -0.047 0.000 0.989 112 Q CA 2.249 58.077 55.803 0.043 0.000 0.853 112 Q CB -0.204 28.563 28.738 0.049 0.000 0.907 112 Q HN 0.423 nan 8.270 nan 0.000 0.418 113 R N -1.099 119.385 120.500 -0.027 0.000 2.115 113 R HA -0.045 4.297 4.340 0.003 0.000 0.226 113 R C 2.161 178.421 176.300 -0.067 0.000 1.100 113 R CA 0.988 57.065 56.100 -0.038 0.000 0.980 113 R CB -0.485 29.803 30.300 -0.020 0.000 0.875 113 R HN 0.310 nan 8.270 nan 0.000 0.445 114 F N 1.736 121.540 119.950 -0.244 0.000 2.043 114 F HA -0.288 4.240 4.527 0.003 0.000 0.297 114 F C 2.299 177.936 175.800 -0.270 0.000 1.121 114 F CA 1.823 59.598 58.000 -0.375 0.000 1.199 114 F CB -0.468 38.058 39.000 -0.790 0.000 0.968 114 F HN 0.001 nan 8.300 nan 0.000 0.478 115 A N -0.019 122.542 122.820 -0.431 0.000 1.908 115 A HA -0.224 4.098 4.320 0.003 0.000 0.218 115 A C 2.098 179.400 177.584 -0.470 0.000 1.181 115 A CA 1.944 53.497 52.037 -0.807 0.000 0.627 115 A CB -1.011 17.389 19.000 -1.000 0.000 0.818 115 A HN 0.617 nan 8.150 nan 0.000 0.445 116 E N -1.964 118.084 120.200 -0.253 0.000 2.110 116 E HA -0.201 4.151 4.350 0.003 0.000 0.193 116 E C 1.848 178.392 176.600 -0.093 0.000 0.988 116 E CA 1.448 57.777 56.400 -0.119 0.000 0.804 116 E CB -0.254 29.409 29.700 -0.062 0.000 0.745 116 E HN 0.804 nan 8.360 nan 0.000 0.458 117 Y N -0.441 119.682 120.300 -0.295 0.000 2.206 117 Y HA -0.173 4.378 4.550 0.003 0.000 0.292 117 Y C 1.499 177.147 175.900 -0.420 0.000 1.123 117 Y CA 1.420 59.285 58.100 -0.392 0.000 1.142 117 Y CB -0.143 37.982 38.460 -0.559 0.000 1.006 117 Y HN 0.015 nan 8.280 nan 0.000 0.518 118 Y N -2.545 117.533 120.300 -0.371 0.000 2.397 118 Y HA -0.123 4.428 4.550 0.003 0.000 0.292 118 Y C 2.020 177.811 175.900 -0.181 0.000 1.115 118 Y CA 0.580 58.461 58.100 -0.364 0.000 1.208 118 Y CB -0.414 37.810 38.460 -0.393 0.000 1.046 118 Y HN 0.025 nan 8.280 nan 0.000 0.552 119 Y N 0.144 120.362 120.300 -0.137 0.000 2.165 119 Y HA -0.143 4.409 4.550 0.003 0.000 0.286 119 Y C -0.608 175.224 175.900 -0.114 0.000 1.155 119 Y CA 0.396 58.457 58.100 -0.064 0.000 1.164 119 Y CB -2.248 36.328 38.460 0.194 0.000 0.978 119 Y HN 0.132 nan 8.280 nan 0.000 0.513 120 P HA -0.143 nan 4.420 nan 0.000 0.222 120 P C 1.004 178.231 177.300 -0.122 0.000 1.147 120 P CA 1.777 64.856 63.100 -0.035 0.000 0.790 120 P CB -0.092 31.570 31.700 -0.062 0.000 0.780 121 Q N -0.985 118.697 119.800 -0.196 0.000 2.354 121 Q HA 0.078 4.420 4.340 0.003 0.000 0.203 121 Q C 1.989 177.805 176.000 -0.305 0.000 0.933 121 Q CA 0.780 56.451 55.803 -0.221 0.000 0.901 121 Q CB -0.162 28.446 28.738 -0.218 0.000 1.007 121 Q HN 0.398 nan 8.270 nan 0.000 0.495 122 I N -4.365 115.906 120.570 -0.498 0.000 4.139 122 I HA 0.278 4.450 4.170 0.003 0.000 0.320 122 I C 0.080 175.688 176.117 -0.848 0.000 1.290 122 I CA -0.079 60.733 61.300 -0.813 0.000 1.253 122 I CB 0.526 37.728 38.000 -1.330 0.000 1.122 122 I HN -0.179 nan 8.210 nan 0.000 0.421 123 F N 1.288 121.048 119.950 -0.315 0.000 2.575 123 F HA 0.715 5.243 4.527 0.003 0.000 0.330 123 F C 1.482 177.182 175.800 -0.167 0.000 1.056 123 F CA -0.199 57.628 58.000 -0.288 0.000 0.964 123 F CB 1.420 40.208 39.000 -0.353 0.000 1.258 123 F HN 0.116 nan 8.300 nan 0.000 0.484 124 G N 1.002 109.854 108.800 0.087 0.000 2.815 124 G HA2 -0.328 3.634 3.960 0.003 0.000 0.326 124 G HA3 -0.328 3.634 3.960 0.003 0.000 0.326 124 G C 0.999 175.897 174.900 -0.003 0.000 1.191 124 G CA 0.572 45.686 45.100 0.023 0.000 0.965 124 G HN 0.540 nan 8.290 nan 0.000 0.564 125 Q N 0.786 120.581 119.800 -0.009 0.000 2.331 125 Q HA 0.090 4.432 4.340 0.003 0.000 0.203 125 Q C 0.672 176.648 176.000 -0.040 0.000 0.944 125 Q CA 1.163 56.953 55.803 -0.022 0.000 0.892 125 Q CB 0.043 28.770 28.738 -0.019 0.000 0.983 125 Q HN 0.695 nan 8.270 nan 0.000 0.482 126 K N 0.018 120.383 120.400 -0.059 0.000 3.974 126 K HA -0.126 4.196 4.320 0.003 0.000 0.280 126 K C -0.922 175.630 176.600 -0.079 0.000 0.949 126 K CA 0.119 56.351 56.287 -0.092 0.000 0.817 126 K CB -1.983 30.461 32.500 -0.094 0.000 1.535 126 K HN -0.031 nan 8.250 nan 0.000 0.444 127 V N 2.215 122.080 119.914 -0.081 0.000 2.557 127 V HA -0.053 4.069 4.120 0.003 0.000 0.301 127 V C -0.349 175.698 176.094 -0.079 0.000 1.026 127 V CA -0.449 61.807 62.300 -0.073 0.000 1.137 127 V CB 0.612 32.387 31.823 -0.079 0.000 0.917 127 V HN 0.501 nan 8.190 nan 0.000 0.484 128 P HA -0.023 nan 4.420 nan 0.000 0.225 128 P C 0.173 177.447 177.300 -0.044 0.000 1.148 128 P CA 1.039 64.112 63.100 -0.045 0.000 0.779 128 P CB 0.504 32.187 31.700 -0.029 0.000 0.780 129 V N -1.002 118.879 119.914 -0.055 0.000 3.007 129 V HA 0.706 4.828 4.120 0.003 0.000 0.311 129 V C -0.298 175.739 176.094 -0.095 0.000 1.120 129 V CA -0.882 61.390 62.300 -0.047 0.000 0.980 129 V CB 2.146 33.961 31.823 -0.013 0.000 1.033 129 V HN 0.084 nan 8.190 nan 0.000 0.429 130 G N 2.222 110.963 108.800 -0.099 0.000 2.432 130 G HA2 0.262 4.224 3.960 0.003 0.000 0.257 130 G HA3 0.262 4.224 3.960 0.003 0.000 0.257 130 G C -0.263 174.673 174.900 0.061 0.000 1.238 130 G CA -0.166 44.822 45.100 -0.185 0.000 0.838 130 G HN 0.793 nan 8.290 nan 0.000 0.547 131 D N 2.388 122.825 120.400 0.062 0.000 2.417 131 D HA 0.079 4.721 4.640 0.003 0.000 0.250 131 D C -1.326 175.069 176.300 0.159 0.000 1.166 131 D CA -1.366 52.690 54.000 0.093 0.000 0.881 131 D CB 1.977 42.809 40.800 0.053 0.000 1.164 131 D HN 0.005 nan 8.370 nan 0.000 0.467 132 P HA -0.016 nan 4.420 nan 0.000 0.217 132 P C 1.303 178.603 177.300 0.000 0.000 1.151 132 P CA 0.743 63.866 63.100 0.039 0.000 0.828 132 P CB 0.157 31.872 31.700 0.025 0.000 0.788 133 G N 0.197 109.003 108.800 0.010 0.000 2.418 133 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 133 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 133 G C 1.720 176.610 174.900 -0.018 0.000 1.158 133 G CA 0.444 45.541 45.100 -0.005 0.000 0.771 133 G HN 0.129 nan 8.290 nan 0.000 0.545 134 R N -0.368 120.139 120.500 0.013 0.000 2.092 134 R HA 0.060 4.402 4.340 0.003 0.000 0.231 134 R C 2.442 178.662 176.300 -0.134 0.000 1.119 134 R CA 0.601 56.708 56.100 0.012 0.000 0.970 134 R CB -1.103 29.270 30.300 0.122 0.000 0.864 134 R HN 0.420 nan 8.270 nan 0.000 0.440 135 L N 1.572 122.635 121.223 -0.268 0.000 1.994 135 L HA -0.148 4.194 4.340 0.003 0.000 0.208 135 L C 2.320 179.012 176.870 -0.296 0.000 1.071 135 L CA 1.759 56.227 54.840 -0.620 0.000 0.745 135 L CB -0.476 41.242 42.059 -0.569 0.000 0.892 135 L HN -0.002 nan 8.230 nan 0.000 0.431 136 R N -1.029 119.375 120.500 -0.159 0.000 2.096 136 R HA -0.198 4.144 4.340 0.003 0.000 0.240 136 R C 2.512 178.741 176.300 -0.117 0.000 1.139 136 R CA 1.682 57.720 56.100 -0.103 0.000 0.952 136 R CB -0.890 29.373 30.300 -0.062 0.000 0.854 136 R HN 0.485 nan 8.270 nan 0.000 0.436 137 S N 0.628 116.264 115.700 -0.107 0.000 2.368 137 S HA -0.175 4.297 4.470 0.003 0.000 0.225 137 S C 1.934 176.461 174.600 -0.121 0.000 1.030 137 S CA 1.343 59.489 58.200 -0.091 0.000 0.999 137 S CB -0.082 63.089 63.200 -0.049 0.000 0.844 137 S HN 0.295 nan 8.310 nan 0.000 0.459 138 M N 0.714 120.221 119.600 -0.154 0.000 2.117 138 M HA -0.109 4.373 4.480 0.003 0.000 0.262 138 M C 1.957 178.145 176.300 -0.186 0.000 1.065 138 M CA 1.779 56.992 55.300 -0.145 0.000 1.114 138 M CB -0.252 32.218 32.600 -0.216 0.000 1.361 138 M HN 0.383 nan 8.290 nan 0.000 0.408 139 E N -0.356 119.726 120.200 -0.196 0.000 2.106 139 E HA -0.257 4.095 4.350 0.003 0.000 0.192 139 E C 1.991 178.442 176.600 -0.247 0.000 0.984 139 E CA 1.138 57.441 56.400 -0.161 0.000 0.806 139 E CB -0.191 29.524 29.700 0.025 0.000 0.750 139 E HN 0.633 nan 8.360 nan 0.000 0.458 140 Q N 0.371 120.004 119.800 -0.277 0.000 2.135 140 Q HA -0.208 4.134 4.340 0.003 0.000 0.204 140 Q C 2.104 177.657 176.000 -0.745 0.000 0.981 140 Q CA 1.442 56.943 55.803 -0.504 0.000 0.856 140 Q CB -0.073 28.405 28.738 -0.433 0.000 0.902 140 Q HN 0.247 nan 8.270 nan 0.000 0.425 141 A N 0.439 123.034 122.820 -0.375 0.000 1.898 141 A HA -0.139 4.183 4.320 0.003 0.000 0.216 141 A C 2.007 179.503 177.584 -0.147 0.000 1.181 141 A CA 0.985 52.964 52.037 -0.096 0.000 0.620 141 A CB -0.620 18.350 19.000 -0.050 0.000 0.819 141 A HN 0.414 nan 8.150 nan 0.000 0.442 142 L N -0.921 120.037 121.223 -0.440 0.000 2.083 142 L HA -0.202 4.140 4.340 0.003 0.000 0.209 142 L C 2.637 179.060 176.870 -0.744 0.000 1.083 142 L CA 1.755 56.140 54.840 -0.758 0.000 0.752 142 L CB -0.410 40.861 42.059 -1.313 0.000 0.899 142 L HN 0.470 nan 8.230 nan 0.000 0.433 143 E N 0.311 120.158 120.200 -0.589 0.000 2.077 143 E HA -0.206 4.146 4.350 0.003 0.000 0.193 143 E C 2.041 178.477 176.600 -0.273 0.000 0.989 143 E CA 1.435 57.670 56.400 -0.274 0.000 0.800 143 E CB -0.259 29.338 29.700 -0.172 0.000 0.746 143 E HN 0.377 nan 8.360 nan 0.000 0.452 144 F N -0.287 119.453 119.950 -0.351 0.000 2.065 144 F HA -0.232 4.297 4.527 0.003 0.000 0.298 144 F C 2.211 177.277 175.800 -1.224 0.000 1.112 144 F CA 0.529 58.097 58.000 -0.720 0.000 1.212 144 F CB -0.341 38.334 39.000 -0.542 0.000 0.975 144 F HN 0.173 nan 8.300 nan 0.000 0.476 145 L N 0.973 121.863 121.223 -0.556 0.000 2.046 145 L HA -0.249 4.093 4.340 0.003 0.000 0.208 145 L C 1.889 178.563 176.870 -0.326 0.000 1.077 145 L CA 1.903 56.470 54.840 -0.455 0.000 0.747 145 L CB -1.144 40.811 42.059 -0.172 0.000 0.896 145 L HN 0.033 nan 8.230 nan 0.000 0.432 146 N N -1.484 117.072 118.700 -0.240 0.000 2.104 146 N HA -0.196 4.545 4.740 0.003 0.000 0.190 146 N C 1.673 177.136 175.510 -0.078 0.000 1.024 146 N CA 2.023 55.025 53.050 -0.080 0.000 0.853 146 N CB -0.196 38.333 38.487 0.069 0.000 1.008 146 N HN 0.426 nan 8.380 nan 0.000 0.424 147 T N -0.332 114.131 114.554 -0.152 0.000 2.708 147 T HA -0.084 4.268 4.350 0.003 0.000 0.266 147 T C 1.544 176.236 174.700 -0.014 0.000 1.037 147 T CA 1.273 63.314 62.100 -0.098 0.000 1.146 147 T CB -0.574 68.224 68.868 -0.116 0.000 0.865 147 T HN 0.275 nan 8.240 nan 0.000 0.435 148 F N 0.785 120.670 119.950 -0.108 0.000 2.154 148 F HA -0.043 4.486 4.527 0.003 0.000 0.301 148 F C 1.967 177.691 175.800 -0.128 0.000 1.087 148 F CA 0.473 58.380 58.000 -0.155 0.000 1.274 148 F CB -0.392 38.450 39.000 -0.262 0.000 1.009 148 F HN 0.098 nan 8.300 nan 0.000 0.485 149 L N -0.190 121.058 121.223 0.041 0.000 2.591 149 L HA -0.004 4.338 4.340 0.003 0.000 0.228 149 L C 0.564 177.445 176.870 0.018 0.000 1.133 149 L CA -0.092 54.744 54.840 -0.005 0.000 0.880 149 L CB -0.343 41.681 42.059 -0.058 0.000 1.033 149 L HN -0.076 nan 8.230 nan 0.000 0.450 150 E N 1.039 121.255 120.200 0.026 0.000 2.383 150 E HA 0.178 4.530 4.350 0.003 0.000 0.257 150 E C 1.153 177.766 176.600 0.022 0.000 1.079 150 E CA 0.748 57.164 56.400 0.026 0.000 0.934 150 E CB 0.096 29.811 29.700 0.026 0.000 0.978 150 E HN 0.292 nan 8.360 nan 0.000 0.462 151 G N 3.865 112.675 108.800 0.017 0.000 2.162 151 G HA2 -0.244 3.717 3.960 0.003 0.000 0.260 151 G HA3 -0.244 3.717 3.960 0.003 0.000 0.260 151 G C -0.132 174.770 174.900 0.003 0.000 0.976 151 G CA 0.375 45.481 45.100 0.010 0.000 0.655 151 G HN 0.505 nan 8.290 nan 0.000 0.533 152 E N -0.660 119.540 120.200 0.001 0.000 2.248 152 E HA 0.366 4.718 4.350 0.003 0.000 0.267 152 E C 0.883 177.452 176.600 -0.052 0.000 0.877 152 E CA -0.746 55.647 56.400 -0.011 0.000 0.759 152 E CB 1.333 31.038 29.700 0.008 0.000 1.182 152 E HN 0.322 nan 8.360 nan 0.000 0.418 153 Q N 1.093 120.806 119.800 -0.146 0.000 2.123 153 Q HA -0.049 4.292 4.340 0.003 0.000 0.199 153 Q C -0.098 175.606 176.000 -0.494 0.000 0.966 153 Q CA 1.343 56.892 55.803 -0.424 0.000 0.845 153 Q CB 0.256 28.557 28.738 -0.729 0.000 0.907 153 Q HN 0.451 nan 8.270 nan 0.000 0.439 154 Y N -2.009 118.406 120.300 0.192 0.000 2.602 154 Y HA 0.119 4.671 4.550 0.003 0.000 0.342 154 Y C 1.057 176.985 175.900 0.046 0.000 1.029 154 Y CA -0.948 57.290 58.100 0.231 0.000 1.080 154 Y CB 1.149 39.738 38.460 0.214 0.000 1.284 154 Y HN -0.251 nan 8.280 nan 0.000 0.485 155 V N -1.316 118.682 119.914 0.141 0.000 2.594 155 V HA -0.098 4.024 4.120 0.003 0.000 0.253 155 V C 1.132 177.197 176.094 -0.049 0.000 1.069 155 V CA 2.088 64.341 62.300 -0.078 0.000 1.082 155 V CB -0.850 30.881 31.823 -0.153 0.000 0.680 155 V HN 0.803 nan 8.190 nan 0.000 0.469 156 A N -0.857 121.978 122.820 0.024 0.000 2.589 156 A HA 0.684 5.006 4.320 0.003 0.000 0.283 156 A C 1.187 178.776 177.584 0.008 0.000 1.187 156 A CA 0.629 52.649 52.037 -0.028 0.000 0.957 156 A CB -0.495 18.498 19.000 -0.012 0.000 1.175 156 A HN 1.829 nan 8.150 nan 0.000 0.532 157 G N -0.940 107.898 108.800 0.063 0.000 2.693 157 G HA2 0.451 4.413 3.960 0.003 0.000 0.226 157 G HA3 0.451 4.413 3.960 0.003 0.000 0.226 157 G C 0.901 175.889 174.900 0.147 0.000 1.354 157 G CA 0.084 45.236 45.100 0.087 0.000 0.873 157 G HN 2.582 nan 8.290 nan 0.000 0.562 158 G N -2.090 106.783 108.800 0.121 0.000 2.662 158 G HA2 0.283 4.244 3.960 0.003 0.000 0.686 158 G HA3 0.283 4.244 3.960 0.003 0.000 0.686 158 G C 0.056 175.083 174.900 0.212 0.000 1.271 158 G CA 0.671 45.845 45.100 0.123 0.000 0.816 158 G HN 1.319 nan 8.290 nan 0.000 0.608 159 D N 0.592 121.085 120.400 0.154 0.000 2.340 159 D HA 0.151 4.793 4.640 0.003 0.000 0.220 159 D C 0.396 176.843 176.300 0.245 0.000 1.039 159 D CA 1.140 55.253 54.000 0.188 0.000 0.866 159 D CB 0.301 41.160 40.800 0.098 0.000 0.913 159 D HN 0.491 nan 8.370 nan 0.000 0.523 160 D N -0.248 120.205 120.400 0.089 0.000 2.602 160 D HA 0.245 4.886 4.640 0.003 0.000 0.236 160 D C -2.747 173.132 176.300 -0.702 0.000 1.209 160 D CA -1.461 52.394 54.000 -0.242 0.000 0.831 160 D CB 2.611 43.339 40.800 -0.122 0.000 1.478 160 D HN -0.246 nan 8.370 nan 0.000 0.438 161 P HA 0.076 nan 4.420 nan 0.000 0.268 161 P C 0.009 177.163 177.300 -0.243 0.000 1.205 161 P CA 0.086 62.777 63.100 -0.682 0.000 0.771 161 P CB 0.480 31.919 31.700 -0.435 0.000 0.858 162 T N -0.848 113.651 114.554 -0.091 0.000 2.922 162 T HA 0.392 4.744 4.350 0.003 0.000 0.281 162 T C 1.498 176.218 174.700 0.034 0.000 1.005 162 T CA -0.818 61.282 62.100 0.001 0.000 0.982 162 T CB 0.416 69.313 68.868 0.049 0.000 1.158 162 T HN 0.355 nan 8.240 nan 0.000 0.566 163 I N -0.814 119.783 120.570 0.045 0.000 2.454 163 I HA 0.068 4.239 4.170 0.003 0.000 0.254 163 I C 2.562 178.716 176.117 0.062 0.000 1.156 163 I CA 1.308 62.624 61.300 0.026 0.000 1.433 163 I CB -0.976 37.000 38.000 -0.040 0.000 1.082 163 I HN 0.661 nan 8.210 nan 0.000 0.432 164 A N 1.713 124.586 122.820 0.089 0.000 1.902 164 A HA -0.221 4.100 4.320 0.003 0.000 0.217 164 A C 2.044 179.733 177.584 0.175 0.000 1.181 164 A CA 2.089 54.194 52.037 0.114 0.000 0.623 164 A CB -0.782 18.278 19.000 0.099 0.000 0.818 164 A HN 0.549 nan 8.150 nan 0.000 0.443 165 D N 0.066 120.599 120.400 0.222 0.000 2.123 165 D HA -0.137 4.504 4.640 0.003 0.000 0.196 165 D C 1.959 178.485 176.300 0.377 0.000 0.992 165 D CA 1.342 55.595 54.000 0.422 0.000 0.833 165 D CB -0.187 40.862 40.800 0.415 0.000 0.954 165 D HN 0.477 nan 8.370 nan 0.000 0.455 166 L N 0.506 121.848 121.223 0.198 0.000 2.056 166 L HA -0.123 4.218 4.340 0.003 0.000 0.207 166 L C 2.715 179.673 176.870 0.147 0.000 1.078 166 L CA 0.633 55.556 54.840 0.138 0.000 0.749 166 L CB -0.502 41.593 42.059 0.061 0.000 0.901 166 L HN -0.018 nan 8.230 nan 0.000 0.433 167 S N 0.484 116.262 115.700 0.130 0.000 2.356 167 S HA -0.138 4.334 4.470 0.003 0.000 0.223 167 S C 1.969 176.664 174.600 0.158 0.000 1.032 167 S CA 1.217 59.480 58.200 0.106 0.000 1.005 167 S CB -0.184 63.059 63.200 0.071 0.000 0.867 167 S HN 0.305 nan 8.310 nan 0.000 0.449 168 I N 0.885 121.593 120.570 0.231 0.000 2.439 168 I HA -0.094 4.078 4.170 0.003 0.000 0.251 168 I C 2.298 178.669 176.117 0.423 0.000 1.139 168 I CA 0.568 62.032 61.300 0.273 0.000 1.438 168 I CB -0.322 37.791 38.000 0.187 0.000 1.085 168 I HN 0.305 nan 8.210 nan 0.000 0.427 169 L N 1.241 122.777 121.223 0.521 0.000 2.042 169 L HA -0.190 4.151 4.340 0.003 0.000 0.210 169 L C 2.615 179.637 176.870 0.254 0.000 1.076 169 L CA 2.087 57.172 54.840 0.407 0.000 0.749 169 L CB -0.581 41.605 42.059 0.211 0.000 0.893 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 A N -1.934 120.994 122.820 0.181 0.000 1.898 170 A HA -0.186 4.136 4.320 0.003 0.000 0.216 170 A C 2.273 179.910 177.584 0.088 0.000 1.181 170 A CA 2.192 54.297 52.037 0.113 0.000 0.620 170 A CB -1.089 17.952 19.000 0.068 0.000 0.819 170 A HN 0.480 nan 8.150 nan 0.000 0.442 171 T N 0.409 115.035 114.554 0.119 0.000 2.708 171 T HA -0.080 4.272 4.350 0.003 0.000 0.266 171 T C 1.770 176.548 174.700 0.129 0.000 1.037 171 T CA 1.379 63.577 62.100 0.164 0.000 1.146 171 T CB -0.245 68.767 68.868 0.239 0.000 0.865 171 T HN 0.289 nan 8.240 nan 0.000 0.435 172 I N 1.620 122.243 120.570 0.088 0.000 2.394 172 I HA -0.045 4.126 4.170 0.003 0.000 0.251 172 I C 2.846 178.852 176.117 -0.185 0.000 1.136 172 I CA 0.785 62.032 61.300 -0.088 0.000 1.425 172 I CB -1.470 36.448 38.000 -0.136 0.000 1.079 172 I HN 0.177 nan 8.210 nan 0.000 0.425 173 A N 0.475 123.269 122.820 -0.044 0.000 2.019 173 A HA -0.155 4.167 4.320 0.003 0.000 0.219 173 A C 2.343 179.958 177.584 0.051 0.000 1.164 173 A CA 2.067 54.158 52.037 0.090 0.000 0.644 173 A CB -0.817 18.323 19.000 0.233 0.000 0.805 173 A HN 0.438 nan 8.150 nan 0.000 0.449 174 T N -1.569 112.963 114.554 -0.037 0.000 2.851 174 T HA -0.079 4.273 4.350 0.003 0.000 0.262 174 T C 1.680 176.247 174.700 -0.221 0.000 1.043 174 T CA 1.330 63.328 62.100 -0.169 0.000 1.140 174 T CB -0.470 68.149 68.868 -0.416 0.000 0.872 174 T HN 0.492 nan 8.240 nan 0.000 0.446 175 Y N 1.790 121.879 120.300 -0.352 0.000 2.102 175 Y HA -0.204 4.348 4.550 0.003 0.000 0.280 175 Y C 2.689 178.609 175.900 0.034 0.000 1.178 175 Y CA 1.571 59.653 58.100 -0.029 0.000 1.146 175 Y CB -0.295 38.131 38.460 -0.057 0.000 0.968 175 Y HN 0.290 nan 8.280 nan 0.000 0.504 176 E N 0.068 120.350 120.200 0.136 0.000 2.051 176 E HA -0.192 4.160 4.350 0.003 0.000 0.192 176 E C 2.195 178.831 176.600 0.060 0.000 0.991 176 E CA 1.991 58.467 56.400 0.127 0.000 0.799 176 E CB -0.151 29.646 29.700 0.162 0.000 0.748 176 E HN 0.374 nan 8.360 nan 0.000 0.449 177 V N -1.314 118.615 119.914 0.025 0.000 2.759 177 V HA -0.011 4.110 4.120 0.003 0.000 0.256 177 V C 2.184 178.078 176.094 -0.334 0.000 1.080 177 V CA 1.449 63.728 62.300 -0.035 0.000 1.101 177 V CB -0.700 31.177 31.823 0.089 0.000 0.698 177 V HN 0.295 nan 8.190 nan 0.000 0.477 178 A N 0.526 123.018 122.820 -0.548 0.000 2.121 178 A HA 0.344 4.666 4.320 0.003 0.000 0.218 178 A C 2.216 179.470 177.584 -0.551 0.000 1.154 178 A CA 1.426 52.713 52.037 -1.250 0.000 0.679 178 A CB -0.921 17.398 19.000 -1.136 0.000 0.795 178 A HN 1.767 nan 8.150 nan 0.000 0.458 179 G N -3.045 105.653 108.800 -0.169 0.000 2.157 179 G HA2 -0.295 3.667 3.960 0.003 0.000 0.239 179 G HA3 -0.295 3.667 3.960 0.003 0.000 0.239 179 G C 0.042 175.006 174.900 0.107 0.000 0.982 179 G CA 0.140 45.240 45.100 -0.001 0.000 0.650 179 G HN 0.687 nan 8.290 nan 0.000 0.527 180 Y N 1.926 122.303 120.300 0.129 0.000 2.442 180 Y HA 0.420 4.972 4.550 0.003 0.000 0.330 180 Y C 0.552 176.565 175.900 0.189 0.000 1.129 180 Y CA -0.062 58.181 58.100 0.238 0.000 1.365 180 Y CB 0.864 39.561 38.460 0.395 0.000 1.233 180 Y HN 0.120 nan 8.280 nan 0.000 0.529 181 D N 6.545 126.737 120.400 -0.347 0.000 2.416 181 D HA 0.030 4.672 4.640 0.003 0.000 0.240 181 D C 0.674 177.079 176.300 0.176 0.000 1.250 181 D CA 0.397 54.346 54.000 -0.085 0.000 0.967 181 D CB 0.170 40.867 40.800 -0.171 0.000 1.059 181 D HN 0.783 nan 8.370 nan 0.000 0.512 182 L N 3.176 124.601 121.223 0.337 0.000 2.362 182 L HA -0.075 4.267 4.340 0.003 0.000 0.219 182 L C 2.438 179.485 176.870 0.296 0.000 1.134 182 L CA 0.410 55.486 54.840 0.393 0.000 0.807 182 L CB -0.121 42.097 42.059 0.266 0.000 0.927 182 L HN 0.217 nan 8.230 nan 0.000 0.447 183 R N 0.335 120.947 120.500 0.185 0.000 2.200 183 R HA -0.123 4.219 4.340 0.003 0.000 0.234 183 R C 2.091 178.420 176.300 0.049 0.000 1.127 183 R CA 0.821 56.989 56.100 0.113 0.000 0.989 183 R CB -0.471 29.871 30.300 0.069 0.000 0.869 183 R HN 0.472 nan 8.270 nan 0.000 0.459 184 R N -0.155 120.356 120.500 0.018 0.000 2.159 184 R HA -0.111 4.230 4.340 0.003 0.000 0.237 184 R C 0.163 176.191 176.300 -0.454 0.000 1.131 184 R CA 1.010 56.979 56.100 -0.219 0.000 0.982 184 R CB -0.058 30.082 30.300 -0.266 0.000 0.868 184 R HN 0.235 nan 8.270 nan 0.000 0.453 185 Y N 0.807 121.160 120.300 0.088 0.000 2.712 185 Y HA 0.122 4.674 4.550 0.003 0.000 0.328 185 Y C 0.608 176.547 175.900 0.065 0.000 0.995 185 Y CA -0.853 57.279 58.100 0.053 0.000 1.283 185 Y CB 1.157 39.632 38.460 0.025 0.000 1.092 185 Y HN -0.073 nan 8.280 nan 0.000 0.519 186 E N 0.030 120.301 120.200 0.119 0.000 2.070 186 E HA -0.240 4.112 4.350 0.003 0.000 0.197 186 E C 1.216 177.898 176.600 0.136 0.000 1.004 186 E CA 1.713 58.175 56.400 0.103 0.000 0.805 186 E CB -0.109 29.625 29.700 0.057 0.000 0.744 186 E HN 0.490 nan 8.360 nan 0.000 0.451 187 N N 0.424 119.203 118.700 0.132 0.000 2.166 187 N HA -0.097 4.645 4.740 0.003 0.000 0.186 187 N C 1.885 177.517 175.510 0.205 0.000 1.019 187 N CA 1.243 54.374 53.050 0.134 0.000 0.856 187 N CB -0.332 38.205 38.487 0.082 0.000 0.993 187 N HN 0.080 nan 8.380 nan 0.000 0.426 188 V N 1.373 121.410 119.914 0.205 0.000 2.295 188 V HA -0.215 3.907 4.120 0.003 0.000 0.246 188 V C 2.565 178.911 176.094 0.419 0.000 1.049 188 V CA 1.562 64.019 62.300 0.263 0.000 1.024 188 V CB -0.581 31.318 31.823 0.127 0.000 0.648 188 V HN 0.232 nan 8.190 nan 0.000 0.447 189 Q N 0.579 120.571 119.800 0.319 0.000 2.084 189 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 189 Q C 2.382 178.548 176.000 0.277 0.000 0.978 189 Q CA 1.833 57.825 55.803 0.315 0.000 0.844 189 Q CB -0.510 28.365 28.738 0.228 0.000 0.898 189 Q HN 0.465 nan 8.270 nan 0.000 0.426 190 R N -0.729 119.908 120.500 0.228 0.000 2.073 190 R HA -0.175 4.166 4.340 0.003 0.000 0.234 190 R C 2.100 178.510 176.300 0.185 0.000 1.134 190 R CA 1.841 58.039 56.100 0.163 0.000 0.952 190 R CB -1.201 29.177 30.300 0.130 0.000 0.850 190 R HN 0.547 nan 8.270 nan 0.000 0.433 191 W N 0.697 122.048 121.300 0.085 0.000 2.363 191 W HA -0.270 4.392 4.660 0.003 0.000 0.296 191 W C 1.953 178.574 176.519 0.170 0.000 1.212 191 W CA 1.699 59.101 57.345 0.095 0.000 1.260 191 W CB -0.660 28.860 29.460 0.099 0.000 1.131 191 W HN 0.227 nan 8.180 nan 0.000 0.530 192 Y N 1.713 121.987 120.300 -0.043 0.000 2.200 192 Y HA -0.140 4.412 4.550 0.003 0.000 0.290 192 Y C 2.223 177.955 175.900 -0.279 0.000 1.137 192 Y CA 2.470 60.361 58.100 -0.349 0.000 1.163 192 Y CB -0.831 37.664 38.460 0.058 0.000 0.988 192 Y HN 0.120 nan 8.280 nan 0.000 0.518 193 E N -0.459 119.613 120.200 -0.213 0.000 2.051 193 E HA -0.253 4.098 4.350 0.003 0.000 0.192 193 E C 2.276 178.739 176.600 -0.228 0.000 0.991 193 E CA 1.290 57.540 56.400 -0.251 0.000 0.799 193 E CB -0.198 29.444 29.700 -0.097 0.000 0.748 193 E HN 0.174 nan 8.360 nan 0.000 0.449 194 R N 0.829 121.228 120.500 -0.169 0.000 2.073 194 R HA -0.090 4.251 4.340 0.003 0.000 0.234 194 R C 2.140 178.351 176.300 -0.148 0.000 1.134 194 R CA 2.191 58.218 56.100 -0.120 0.000 0.952 194 R CB -0.973 29.287 30.300 -0.067 0.000 0.850 194 R HN 0.063 nan 8.270 nan 0.000 0.433 195 T N -0.077 114.300 114.554 -0.295 0.000 2.777 195 T HA -0.048 4.304 4.350 0.003 0.000 0.266 195 T C 1.885 176.434 174.700 -0.250 0.000 1.040 195 T CA 1.639 63.569 62.100 -0.282 0.000 1.141 195 T CB -0.306 68.194 68.868 -0.614 0.000 0.868 195 T HN 0.249 nan 8.240 nan 0.000 0.444 196 S N 1.476 116.974 115.700 -0.338 0.000 2.419 196 S HA 0.013 4.485 4.470 0.003 0.000 0.233 196 S C 2.395 176.888 174.600 -0.179 0.000 1.016 196 S CA 0.798 58.834 58.200 -0.274 0.000 0.974 196 S CB -0.365 62.583 63.200 -0.420 0.000 0.786 196 S HN 0.594 nan 8.310 nan 0.000 0.492 197 A N 1.050 123.774 122.820 -0.159 0.000 2.119 197 A HA 0.202 4.523 4.320 0.003 0.000 0.216 197 A C 1.889 179.433 177.584 -0.066 0.000 1.152 197 A CA 0.815 52.792 52.037 -0.100 0.000 0.708 197 A CB -0.473 18.476 19.000 -0.086 0.000 0.805 197 A HN 0.696 nan 8.150 nan 0.000 0.460 198 I N -3.326 117.206 120.570 -0.063 0.000 4.624 198 I HA 0.273 4.445 4.170 0.003 0.000 0.327 198 I C 0.344 176.436 176.117 -0.042 0.000 1.295 198 I CA -0.207 61.072 61.300 -0.035 0.000 1.267 198 I CB 0.501 38.500 38.000 -0.001 0.000 1.249 198 I HN -0.041 nan 8.210 nan 0.000 0.440 199 V N 0.657 120.538 119.914 -0.056 0.000 2.607 199 V HA 0.591 4.713 4.120 0.003 0.000 0.289 199 V C -2.448 173.620 176.094 -0.044 0.000 1.053 199 V CA -1.757 60.512 62.300 -0.052 0.000 0.996 199 V CB -0.120 31.671 31.823 -0.053 0.000 0.995 199 V HN -0.004 nan 8.190 nan 0.000 0.476 200 P HA 0.328 nan 4.420 nan 0.000 0.266 200 P C 0.961 178.240 177.300 -0.035 0.000 1.195 200 P CA 1.462 64.540 63.100 -0.036 0.000 0.768 200 P CB 0.763 32.441 31.700 -0.037 0.000 0.838 201 G N 2.047 110.828 108.800 -0.032 0.000 2.155 201 G HA2 -0.308 3.654 3.960 0.003 0.000 0.257 201 G HA3 -0.308 3.654 3.960 0.003 0.000 0.257 201 G C 1.128 176.020 174.900 -0.013 0.000 0.983 201 G CA 0.431 45.515 45.100 -0.026 0.000 0.676 201 G HN 0.694 nan 8.290 nan 0.000 0.528 202 A N 0.887 123.694 122.820 -0.021 0.000 1.933 202 A HA 0.048 4.370 4.320 0.003 0.000 0.218 202 A C 2.214 179.794 177.584 -0.008 0.000 1.175 202 A CA 2.287 54.311 52.037 -0.022 0.000 0.628 202 A CB -0.417 18.551 19.000 -0.052 0.000 0.814 202 A HN 0.854 nan 8.150 nan 0.000 0.444 203 D N 0.274 120.669 120.400 -0.008 0.000 2.123 203 D HA -0.209 4.433 4.640 0.003 0.000 0.196 203 D C 1.491 177.808 176.300 0.027 0.000 0.992 203 D CA 1.496 55.500 54.000 0.005 0.000 0.833 203 D CB -0.479 40.322 40.800 0.001 0.000 0.954 203 D HN 0.228 nan 8.370 nan 0.000 0.455 204 K N 0.363 120.781 120.400 0.029 0.000 2.063 204 K HA -0.139 4.182 4.320 0.003 0.000 0.208 204 K C 1.992 178.640 176.600 0.080 0.000 1.048 204 K CA 1.114 57.435 56.287 0.056 0.000 0.928 204 K CB -0.904 31.620 32.500 0.040 0.000 0.713 204 K HN 0.244 nan 8.250 nan 0.000 0.442 205 N N 1.020 119.760 118.700 0.066 0.000 2.043 205 N HA -0.156 4.586 4.740 0.003 0.000 0.193 205 N C 1.738 177.307 175.510 0.098 0.000 1.037 205 N CA 1.962 55.063 53.050 0.086 0.000 0.851 205 N CB -0.147 38.387 38.487 0.078 0.000 1.027 205 N HN 0.060 nan 8.380 nan 0.000 0.422 206 V N -1.009 118.950 119.914 0.076 0.000 2.295 206 V HA -0.162 3.960 4.120 0.003 0.000 0.246 206 V C 2.182 178.330 176.094 0.089 0.000 1.049 206 V CA 2.234 64.582 62.300 0.081 0.000 1.024 206 V CB -1.165 30.683 31.823 0.041 0.000 0.648 206 V HN 0.403 nan 8.190 nan 0.000 0.447 207 E N 1.565 121.812 120.200 0.078 0.000 2.038 207 E HA -0.172 4.180 4.350 0.003 0.000 0.195 207 E C 2.225 178.890 176.600 0.108 0.000 1.000 207 E CA 1.938 58.388 56.400 0.082 0.000 0.803 207 E CB -0.800 28.945 29.700 0.074 0.000 0.750 207 E HN 0.648 nan 8.360 nan 0.000 0.448 208 G N 0.478 109.356 108.800 0.129 0.000 2.418 208 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 208 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 208 G C 1.672 176.679 174.900 0.178 0.000 1.158 208 G CA 0.978 46.172 45.100 0.158 0.000 0.771 208 G HN 0.438 nan 8.290 nan 0.000 0.545 209 A N 0.835 123.754 122.820 0.165 0.000 1.933 209 A HA -0.020 4.302 4.320 0.003 0.000 0.218 209 A C 2.288 180.005 177.584 0.221 0.000 1.175 209 A CA 1.954 54.106 52.037 0.192 0.000 0.628 209 A CB -0.367 18.729 19.000 0.160 0.000 0.814 209 A HN 0.371 nan 8.150 nan 0.000 0.444 210 K N -0.440 120.057 120.400 0.162 0.000 2.063 210 K HA -0.120 4.202 4.320 0.003 0.000 0.208 210 K C 1.888 178.571 176.600 0.138 0.000 1.048 210 K CA 1.515 57.882 56.287 0.135 0.000 0.928 210 K CB -0.465 32.093 32.500 0.095 0.000 0.713 210 K HN 0.326 nan 8.250 nan 0.000 0.442 211 V N 0.948 120.946 119.914 0.139 0.000 2.287 211 V HA -0.256 3.866 4.120 0.003 0.000 0.248 211 V C 1.972 178.142 176.094 0.127 0.000 1.053 211 V CA 1.754 64.116 62.300 0.103 0.000 1.027 211 V CB -0.502 31.380 31.823 0.097 0.000 0.646 211 V HN 0.230 nan 8.190 nan 0.000 0.447 212 F N 1.878 121.895 119.950 0.112 0.000 2.333 212 F HA -0.039 4.490 4.527 0.003 0.000 0.300 212 F C 2.128 178.108 175.800 0.299 0.000 1.083 212 F CA 1.189 59.327 58.000 0.230 0.000 1.395 212 F CB -0.623 38.579 39.000 0.337 0.000 1.056 212 F HN 0.175 nan 8.300 nan 0.000 0.529 213 G N 0.532 109.512 108.800 0.301 0.000 2.527 213 G HA2 -0.287 3.675 3.960 0.003 0.000 0.219 213 G HA3 -0.287 3.675 3.960 0.003 0.000 0.219 213 G C 1.676 176.648 174.900 0.120 0.000 1.117 213 G CA 0.686 45.944 45.100 0.264 0.000 0.759 213 G HN 0.530 nan 8.290 nan 0.000 0.556 214 R N -1.075 119.364 120.500 -0.101 0.000 2.189 214 R HA -0.044 4.297 4.340 0.003 0.000 0.223 214 R C 1.516 177.608 176.300 -0.346 0.000 1.092 214 R CA 1.067 57.017 56.100 -0.251 0.000 0.989 214 R CB -0.537 29.538 30.300 -0.375 0.000 0.876 214 R HN 0.370 nan 8.270 nan 0.000 0.457 215 Y N 0.091 120.221 120.300 -0.282 0.000 2.544 215 Y HA 0.164 4.716 4.550 0.003 0.000 0.286 215 Y C 0.137 175.610 175.900 -0.712 0.000 1.141 215 Y CA -0.182 57.566 58.100 -0.586 0.000 1.299 215 Y CB 0.207 38.068 38.460 -0.998 0.000 1.030 215 Y HN -0.065 nan 8.280 nan 0.000 0.543 216 F N 0.554 120.447 119.950 -0.096 0.000 2.389 216 F HA 0.337 4.866 4.527 0.003 0.000 0.327 216 F C 0.580 176.352 175.800 -0.046 0.000 1.204 216 F CA -1.038 56.921 58.000 -0.068 0.000 1.209 216 F CB -0.059 38.912 39.000 -0.048 0.000 1.460 216 F HN -0.233 nan 8.300 nan 0.000 0.537 217 T N 0.000 114.583 114.554 0.048 0.000 3.816 217 T HA 0.000 4.352 4.350 0.003 0.000 0.228 217 T CA 0.000 62.120 62.100 0.034 0.000 1.349 217 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 217 T HN 0.000 nan 8.240 nan 0.000 0.658