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 2due_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNXXNVY DATA SEQUENCE IMAXXXKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.031 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 3 K N 2.356 122.738 120.400 -0.030 0.000 2.037 3 K HA -0.265 4.054 4.320 -0.002 0.000 0.229 3 K C 1.840 178.438 176.600 -0.003 0.000 1.040 3 K CA 2.895 59.168 56.287 -0.023 0.000 0.981 3 K CB -1.520 30.964 32.500 -0.026 0.000 0.749 3 K HN 0.935 nan 8.250 nan 0.000 0.451 4 G N 0.640 109.451 108.800 0.018 0.000 2.442 4 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.219 4 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.219 4 G C 1.364 176.377 174.900 0.189 0.000 1.141 4 G CA 1.403 46.566 45.100 0.105 0.000 0.763 4 G HN 0.738 nan 8.290 nan 0.000 0.554 5 E N 0.495 120.752 120.200 0.095 0.000 2.085 5 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 5 E C 2.275 178.969 176.600 0.157 0.000 0.994 5 E CA 1.652 58.125 56.400 0.122 0.000 0.801 5 E CB -0.483 29.230 29.700 0.022 0.000 0.743 5 E HN 0.291 nan 8.360 nan 0.000 0.453 6 E N -0.611 119.629 120.200 0.066 0.000 2.333 6 E HA -0.070 4.278 4.350 -0.002 0.000 0.198 6 E C 1.581 178.173 176.600 -0.013 0.000 1.007 6 E CA 0.785 57.199 56.400 0.024 0.000 0.845 6 E CB -0.266 29.424 29.700 -0.018 0.000 0.766 6 E HN 0.347 nan 8.360 nan 0.000 0.507 7 L N -0.998 120.199 121.223 -0.043 0.000 2.552 7 L HA 0.154 4.492 4.340 -0.002 0.000 0.227 7 L C 0.937 177.577 176.870 -0.384 0.000 1.146 7 L CA 1.385 56.042 54.840 -0.305 0.000 0.858 7 L CB -0.768 40.960 42.059 -0.552 0.000 0.969 7 L HN 0.354 nan 8.230 nan 0.000 0.451 8 F N -1.199 118.776 119.950 0.042 0.000 2.735 8 F HA 0.079 4.604 4.527 -0.002 0.000 0.308 8 F C 2.029 177.875 175.800 0.076 0.000 1.112 8 F CA 0.105 58.157 58.000 0.087 0.000 1.235 8 F CB -0.193 38.824 39.000 0.029 0.000 1.027 8 F HN -0.005 nan 8.300 nan 0.000 0.528 9 T N -2.760 111.881 114.554 0.145 0.000 3.055 9 T HA 0.291 4.639 4.350 -0.002 0.000 0.265 9 T C 1.164 175.920 174.700 0.093 0.000 1.111 9 T CA 0.714 62.872 62.100 0.098 0.000 1.118 9 T CB -0.087 68.813 68.868 0.052 0.000 0.909 9 T HN 0.183 nan 8.240 nan 0.000 0.501 10 G N 0.484 109.347 108.800 0.105 0.000 3.175 10 G HA2 0.565 4.523 3.960 -0.002 0.000 0.255 10 G HA3 0.565 4.523 3.960 -0.002 0.000 0.255 10 G C -1.107 173.888 174.900 0.158 0.000 1.352 10 G CA -0.782 44.386 45.100 0.114 0.000 1.037 10 G HN 0.199 nan 8.290 nan 0.000 0.556 11 V N 0.332 120.325 119.914 0.132 0.000 2.508 11 V HA 0.334 4.452 4.120 -0.002 0.000 0.281 11 V C -0.046 176.117 176.094 0.116 0.000 1.041 11 V CA -0.181 62.192 62.300 0.123 0.000 1.016 11 V CB 0.902 32.770 31.823 0.075 0.000 0.984 11 V HN 0.366 nan 8.190 nan 0.000 0.478 12 V N 7.936 127.945 119.914 0.157 0.000 2.495 12 V HA 0.399 4.518 4.120 -0.002 0.000 0.298 12 V C -2.324 173.815 176.094 0.074 0.000 1.031 12 V CA -2.085 60.324 62.300 0.181 0.000 0.871 12 V CB 2.014 34.069 31.823 0.388 0.000 0.988 12 V HN 0.725 nan 8.190 nan 0.000 0.432 13 P HA 0.379 nan 4.420 nan 0.000 0.271 13 P C -0.816 176.475 177.300 -0.014 0.000 1.216 13 P CA 0.065 63.159 63.100 -0.010 0.000 0.776 13 P CB 0.621 32.322 31.700 0.001 0.000 0.881 14 I N 2.672 123.194 120.570 -0.079 0.000 2.509 14 I HA 0.408 4.576 4.170 -0.002 0.000 0.293 14 I C -0.276 175.794 176.117 -0.078 0.000 1.020 14 I CA -0.816 60.441 61.300 -0.071 0.000 1.088 14 I CB 1.598 39.518 38.000 -0.134 0.000 1.267 14 I HN 0.038 nan 8.210 nan 0.000 0.430 15 L N 6.165 127.361 121.223 -0.045 0.000 2.365 15 L HA 0.692 5.031 4.340 -0.002 0.000 0.273 15 L C -0.932 175.940 176.870 0.003 0.000 1.000 15 L CA -0.971 53.845 54.840 -0.041 0.000 0.819 15 L CB 2.245 44.289 42.059 -0.025 0.000 1.284 15 L HN 0.235 nan 8.230 nan 0.000 0.418 16 V N 1.926 121.850 119.914 0.016 0.000 2.540 16 V HA 0.510 4.629 4.120 -0.002 0.000 0.302 16 V C -0.595 175.559 176.094 0.101 0.000 1.035 16 V CA -0.617 61.747 62.300 0.108 0.000 0.873 16 V CB 2.046 34.009 31.823 0.234 0.000 0.992 16 V HN 0.638 nan 8.190 nan 0.000 0.428 17 E N 4.345 124.614 120.200 0.114 0.000 2.241 17 E HA 0.546 4.895 4.350 -0.002 0.000 0.263 17 E C -1.358 175.317 176.600 0.125 0.000 0.882 17 E CA -0.436 56.025 56.400 0.101 0.000 0.769 17 E CB 3.086 32.822 29.700 0.060 0.000 1.185 17 E HN 0.629 nan 8.360 nan 0.000 0.415 18 L N 2.466 123.777 121.223 0.146 0.000 2.386 18 L HA 0.524 4.863 4.340 -0.002 0.000 0.271 18 L C -1.257 175.619 176.870 0.010 0.000 0.993 18 L CA -0.567 54.348 54.840 0.125 0.000 0.819 18 L CB 1.616 43.838 42.059 0.271 0.000 1.294 18 L HN 0.219 nan 8.230 nan 0.000 0.414 19 D N 3.543 123.892 120.400 -0.085 0.000 2.375 19 D HA 0.673 5.311 4.640 -0.002 0.000 0.247 19 D C -0.426 175.640 176.300 -0.389 0.000 1.061 19 D CA -0.058 53.817 54.000 -0.209 0.000 0.834 19 D CB 2.255 42.976 40.800 -0.131 0.000 1.247 19 D HN 0.751 nan 8.370 nan 0.000 0.489 20 G N 0.411 108.745 108.800 -0.777 0.000 2.563 20 G HA2 0.488 4.446 3.960 -0.002 0.000 0.302 20 G HA3 0.488 4.446 3.960 -0.002 0.000 0.302 20 G C -1.544 172.909 174.900 -0.745 0.000 1.301 20 G CA -0.504 43.967 45.100 -1.049 0.000 0.965 20 G HN 0.290 nan 8.290 nan 0.000 0.480 21 D N 0.536 120.739 120.400 -0.329 0.000 2.602 21 D HA 0.379 5.018 4.640 -0.002 0.000 0.245 21 D C -1.227 175.112 176.300 0.065 0.000 1.325 21 D CA -0.267 53.696 54.000 -0.062 0.000 0.952 21 D CB 1.890 42.657 40.800 -0.055 0.000 1.317 21 D HN 0.183 nan 8.370 nan 0.000 0.577 22 V N 4.670 124.701 119.914 0.194 0.000 2.350 22 V HA 0.306 4.425 4.120 -0.002 0.000 0.285 22 V C 0.267 176.499 176.094 0.231 0.000 1.014 22 V CA -0.787 61.612 62.300 0.164 0.000 0.831 22 V CB 0.985 32.811 31.823 0.006 0.000 1.000 22 V HN 0.675 nan 8.190 nan 0.000 0.433 23 N N 4.130 122.968 118.700 0.230 0.000 2.721 23 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 23 N C 1.189 176.744 175.510 0.075 0.000 1.072 23 N CA 1.756 54.930 53.050 0.206 0.000 0.710 23 N CB -1.043 37.614 38.487 0.284 0.000 0.993 23 N HN 1.428 nan 8.380 nan 0.000 0.547 24 G N -2.114 106.706 108.800 0.033 0.000 2.179 24 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 24 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 24 G C -0.213 174.600 174.900 -0.145 0.000 0.977 24 G CA 0.477 45.532 45.100 -0.075 0.000 0.641 24 G HN 0.718 nan 8.290 nan 0.000 0.533 25 H N 1.378 120.480 119.070 0.054 0.000 2.934 25 H HA 0.527 5.081 4.556 -0.003 0.000 0.273 25 H C 0.399 175.830 175.328 0.171 0.000 1.121 25 H CA 0.327 56.421 56.048 0.076 0.000 1.451 25 H CB 0.718 30.498 29.762 0.030 0.000 1.469 25 H HN 0.172 nan 8.280 nan 0.000 0.476 26 K N 3.476 123.995 120.400 0.200 0.000 2.143 26 K HA 0.549 4.867 4.320 -0.002 0.000 0.272 26 K C -0.650 176.102 176.600 0.254 0.000 1.001 26 K CA -0.729 55.636 56.287 0.129 0.000 0.915 26 K CB 0.688 33.202 32.500 0.023 0.000 1.047 26 K HN 0.603 nan 8.250 nan 0.000 0.458 27 F N -2.605 117.335 119.950 -0.017 0.000 2.713 27 F HA 0.745 5.270 4.527 -0.003 0.000 0.311 27 F C -0.751 175.047 175.800 -0.003 0.000 1.141 27 F CA -1.059 56.931 58.000 -0.016 0.000 0.939 27 F CB 1.162 40.132 39.000 -0.052 0.000 1.325 27 F HN 0.393 nan 8.300 nan 0.000 0.453 28 S N 0.798 116.565 115.700 0.112 0.000 2.548 28 S HA 0.854 5.322 4.470 -0.002 0.000 0.286 28 S C -1.444 173.289 174.600 0.221 0.000 1.098 28 S CA -0.782 57.467 58.200 0.081 0.000 0.930 28 S CB 2.130 65.360 63.200 0.050 0.000 1.070 28 S HN 0.655 nan 8.310 nan 0.000 0.480 29 V N 1.986 122.037 119.914 0.230 0.000 2.638 29 V HA 0.606 4.725 4.120 -0.002 0.000 0.306 29 V C -0.590 175.624 176.094 0.200 0.000 1.052 29 V CA -0.608 61.867 62.300 0.292 0.000 0.885 29 V CB 2.185 34.269 31.823 0.436 0.000 0.999 29 V HN 0.876 nan 8.190 nan 0.000 0.424 30 S N 2.351 118.153 115.700 0.169 0.000 2.473 30 S HA 0.832 5.300 4.470 -0.002 0.000 0.307 30 S C 0.177 174.804 174.600 0.045 0.000 1.094 30 S CA -0.501 57.754 58.200 0.091 0.000 1.070 30 S CB 1.794 65.026 63.200 0.053 0.000 1.019 30 S HN 1.118 nan 8.310 nan 0.000 0.480 31 G N 1.590 110.368 108.800 -0.035 0.000 2.481 31 G HA2 0.710 4.669 3.960 -0.002 0.000 0.315 31 G HA3 0.710 4.669 3.960 -0.002 0.000 0.315 31 G C -1.412 173.307 174.900 -0.302 0.000 1.231 31 G CA -0.684 44.215 45.100 -0.335 0.000 0.968 31 G HN 0.593 nan 8.290 nan 0.000 0.482 32 E N -0.442 119.523 120.200 -0.392 0.000 2.340 32 E HA 0.689 5.037 4.350 -0.002 0.000 0.273 32 E C -0.011 176.401 176.600 -0.314 0.000 0.891 32 E CA -0.740 55.499 56.400 -0.270 0.000 0.757 32 E CB 2.666 32.254 29.700 -0.186 0.000 1.231 32 E HN 0.884 nan 8.360 nan 0.000 0.439 33 G N 1.505 110.161 108.800 -0.241 0.000 2.435 33 G HA2 0.333 4.292 3.960 -0.002 0.000 0.228 33 G HA3 0.333 4.292 3.960 -0.002 0.000 0.228 33 G C -1.615 173.165 174.900 -0.199 0.000 1.198 33 G CA -0.548 44.414 45.100 -0.230 0.000 0.948 33 G HN 0.583 nan 8.290 nan 0.000 0.487 34 E N -1.343 118.719 120.200 -0.229 0.000 2.407 34 E HA 0.603 4.952 4.350 -0.002 0.000 0.279 34 E C -0.618 175.761 176.600 -0.368 0.000 1.012 34 E CA -0.869 55.388 56.400 -0.237 0.000 0.800 34 E CB 1.715 31.334 29.700 -0.135 0.000 1.276 34 E HN 1.217 nan 8.360 nan 0.000 0.452 35 G N 0.333 108.826 108.800 -0.512 0.000 2.524 35 G HA2 0.496 4.455 3.960 -0.002 0.000 0.310 35 G HA3 0.496 4.455 3.960 -0.002 0.000 0.310 35 G C -1.540 173.303 174.900 -0.095 0.000 1.279 35 G CA -0.463 44.205 45.100 -0.719 0.000 0.974 35 G HN 0.435 nan 8.290 nan 0.000 0.484 36 D N 1.042 121.503 120.400 0.102 0.000 2.363 36 D HA 0.434 5.072 4.640 -0.002 0.000 0.258 36 D C 1.116 177.609 176.300 0.320 0.000 1.259 36 D CA -0.104 54.060 54.000 0.274 0.000 0.921 36 D CB 1.179 42.146 40.800 0.279 0.000 1.201 36 D HN 0.377 nan 8.370 nan 0.000 0.524 37 A N 1.888 124.955 122.820 0.411 0.000 2.070 37 A HA -0.103 4.215 4.320 -0.002 0.000 0.220 37 A C 1.979 179.627 177.584 0.106 0.000 1.159 37 A CA 1.420 53.634 52.037 0.295 0.000 0.656 37 A CB -0.334 18.827 19.000 0.269 0.000 0.800 37 A HN 0.509 nan 8.150 nan 0.000 0.453 38 T N -1.061 113.482 114.554 -0.018 0.000 2.778 38 T HA -0.179 4.169 4.350 -0.002 0.000 0.269 38 T C 0.908 175.286 174.700 -0.536 0.000 1.050 38 T CA 1.885 63.773 62.100 -0.352 0.000 1.137 38 T CB -0.404 68.095 68.868 -0.615 0.000 0.860 38 T HN 0.700 nan 8.240 nan 0.000 0.468 39 Y N -0.392 119.996 120.300 0.147 0.000 2.531 39 Y HA 0.468 5.017 4.550 -0.002 0.000 0.249 39 Y C 1.651 177.676 175.900 0.209 0.000 1.168 39 Y CA -0.783 57.414 58.100 0.161 0.000 1.226 39 Y CB -0.078 38.488 38.460 0.177 0.000 1.177 39 Y HN 0.194 nan 8.280 nan 0.000 0.527 40 G N 1.467 110.413 108.800 0.243 0.000 2.283 40 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.280 40 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.280 40 G C 0.169 175.185 174.900 0.194 0.000 1.029 40 G CA 0.571 45.798 45.100 0.213 0.000 0.840 40 G HN 0.383 nan 8.290 nan 0.000 0.505 41 K N -0.336 120.163 120.400 0.165 0.000 2.206 41 K HA 0.754 5.072 4.320 -0.002 0.000 0.264 41 K C -0.102 176.395 176.600 -0.171 0.000 0.967 41 K CA -0.929 55.314 56.287 -0.073 0.000 0.844 41 K CB 0.698 33.248 32.500 0.085 0.000 1.099 41 K HN 0.154 nan 8.250 nan 0.000 0.441 42 L N 3.219 124.252 121.223 -0.317 0.000 2.385 42 L HA 0.472 4.810 4.340 -0.002 0.000 0.273 42 L C -0.715 175.978 176.870 -0.294 0.000 0.990 42 L CA -0.842 53.821 54.840 -0.296 0.000 0.821 42 L CB 2.331 44.261 42.059 -0.216 0.000 1.279 42 L HN 0.783 nan 8.230 nan 0.000 0.412 43 T N 1.314 115.717 114.554 -0.252 0.000 2.881 43 T HA 0.826 5.174 4.350 -0.002 0.000 0.291 43 T C -0.755 173.809 174.700 -0.227 0.000 0.990 43 T CA -0.657 61.318 62.100 -0.209 0.000 0.976 43 T CB 1.487 70.251 68.868 -0.174 0.000 0.970 43 T HN 0.303 nan 8.240 nan 0.000 0.438 44 L N 1.587 122.670 121.223 -0.233 0.000 2.424 44 L HA 0.693 5.032 4.340 -0.002 0.000 0.258 44 L C -0.586 176.021 176.870 -0.440 0.000 0.995 44 L CA -0.970 53.630 54.840 -0.400 0.000 0.821 44 L CB 2.777 44.513 42.059 -0.538 0.000 1.383 44 L HN 0.662 nan 8.230 nan 0.000 0.410 45 K N 1.459 121.516 120.400 -0.572 0.000 2.376 45 K HA 0.670 4.988 4.320 -0.002 0.000 0.257 45 K C -1.800 174.398 176.600 -0.670 0.000 0.939 45 K CA -0.408 55.610 56.287 -0.449 0.000 0.809 45 K CB 1.194 33.552 32.500 -0.237 0.000 1.121 45 K HN 0.350 nan 8.250 nan 0.000 0.425 46 F N 4.325 124.153 119.950 -0.203 0.000 2.480 46 F HA 0.504 5.030 4.527 -0.002 0.000 0.329 46 F C 0.134 175.876 175.800 -0.097 0.000 1.091 46 F CA -1.023 56.852 58.000 -0.208 0.000 0.972 46 F CB 1.329 40.136 39.000 -0.321 0.000 1.150 46 F HN 0.151 nan 8.300 nan 0.000 0.467 47 I N 2.281 122.989 120.570 0.230 0.000 2.465 47 I HA 0.148 4.316 4.170 -0.002 0.000 0.291 47 I C -0.639 175.729 176.117 0.418 0.000 1.014 47 I CA -0.683 60.783 61.300 0.276 0.000 1.093 47 I CB 1.629 39.707 38.000 0.129 0.000 1.267 47 I HN 0.608 nan 8.210 nan 0.000 0.431 48 C N 6.383 125.997 119.300 0.524 0.000 2.416 48 C HA 0.229 4.688 4.460 -0.002 0.000 0.355 48 C C 1.848 176.977 174.990 0.232 0.000 1.211 48 C CA -0.080 59.161 59.018 0.372 0.000 1.699 48 C CB -0.911 27.009 27.740 0.298 0.000 2.310 48 C HN 0.966 nan 8.230 nan 0.000 0.539 49 T N 0.742 115.409 114.554 0.188 0.000 3.113 49 T HA -0.058 4.290 4.350 -0.002 0.000 0.256 49 T C 1.213 175.976 174.700 0.106 0.000 1.131 49 T CA 1.259 63.435 62.100 0.126 0.000 1.074 49 T CB -0.338 68.590 68.868 0.101 0.000 0.944 49 T HN 0.830 nan 8.240 nan 0.000 0.516 50 T N -2.310 112.317 114.554 0.122 0.000 3.069 50 T HA 0.625 4.973 4.350 -0.002 0.000 0.252 50 T C 1.207 175.961 174.700 0.089 0.000 1.053 50 T CA 0.144 62.304 62.100 0.100 0.000 0.964 50 T CB 0.256 69.195 68.868 0.118 0.000 1.005 50 T HN 0.834 nan 8.240 nan 0.000 0.532 51 G N 1.194 110.050 108.800 0.093 0.000 2.250 51 G HA2 0.113 4.072 3.960 -0.002 0.000 0.189 51 G HA3 0.113 4.072 3.960 -0.002 0.000 0.189 51 G C -0.925 174.016 174.900 0.067 0.000 1.298 51 G CA -0.392 44.751 45.100 0.071 0.000 1.246 51 G HN 0.408 nan 8.290 nan 0.000 0.513 52 K N 0.026 120.442 120.400 0.027 0.000 2.368 52 K HA 0.543 4.862 4.320 -0.002 0.000 0.282 52 K C 0.355 176.897 176.600 -0.096 0.000 1.035 52 K CA -0.072 56.203 56.287 -0.020 0.000 0.973 52 K CB 0.591 33.059 32.500 -0.054 0.000 0.957 52 K HN 1.275 nan 8.250 nan 0.000 0.474 53 L N 7.492 128.601 121.223 -0.190 0.000 2.410 53 L HA 0.308 4.646 4.340 -0.002 0.000 0.273 53 L C -1.386 175.241 176.870 -0.405 0.000 1.144 53 L CA -1.062 53.502 54.840 -0.461 0.000 0.863 53 L CB 1.179 42.739 42.059 -0.831 0.000 1.140 53 L HN 0.630 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.249 54 P C -0.480 176.493 177.300 -0.545 0.000 1.229 54 P CA 0.362 63.224 63.100 -0.396 0.000 0.788 54 P CB 0.114 31.570 31.700 -0.408 0.000 1.072 55 V N -4.910 114.632 119.914 -0.619 0.000 3.102 55 V HA 0.732 4.850 4.120 -0.002 0.000 0.312 55 V C -3.229 172.609 176.094 -0.427 0.000 1.135 55 V CA -3.342 58.576 62.300 -0.636 0.000 1.022 55 V CB 1.552 33.022 31.823 -0.588 0.000 1.056 55 V HN -0.347 nan 8.190 nan 0.000 0.436 56 P HA 0.242 nan 4.420 nan 0.000 0.276 56 P C -0.126 177.128 177.300 -0.077 0.000 1.230 56 P CA 0.145 63.192 63.100 -0.088 0.000 0.776 56 P CB 0.450 32.111 31.700 -0.064 0.000 0.888 57 W N 4.366 125.722 121.300 0.093 0.000 2.305 57 W HA -0.171 4.488 4.660 -0.002 0.000 0.308 57 W C -0.674 175.906 176.519 0.102 0.000 1.226 57 W CA 1.632 59.058 57.345 0.136 0.000 1.253 57 W CB -2.484 27.150 29.460 0.291 0.000 1.146 57 W HN 0.544 nan 8.180 nan 0.000 0.507 58 P HA -0.168 nan 4.420 nan 0.000 0.220 58 P C 1.582 179.064 177.300 0.304 0.000 1.148 58 P CA 2.638 65.940 63.100 0.336 0.000 0.803 58 P CB -0.521 31.365 31.700 0.310 0.000 0.782 59 T N -3.764 110.816 114.554 0.043 0.000 3.051 59 T HA -0.017 4.332 4.350 -0.002 0.000 0.269 59 T C 1.387 176.266 174.700 0.298 0.000 1.127 59 T CA 0.821 62.997 62.100 0.127 0.000 1.107 59 T CB -0.924 67.943 68.868 -0.001 0.000 0.898 59 T HN 0.085 nan 8.240 nan 0.000 0.517 60 L N 0.158 121.415 121.223 0.057 0.000 2.640 60 L HA 0.282 4.620 4.340 -0.002 0.000 0.230 60 L C 2.348 178.951 176.870 -0.444 0.000 1.123 60 L CA -0.169 54.479 54.840 -0.321 0.000 0.900 60 L CB 0.050 41.643 42.059 -0.776 0.000 1.146 60 L HN 0.105 nan 8.230 nan 0.000 0.484 61 V N 0.584 120.479 119.914 -0.033 0.000 2.255 61 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 61 V C 2.787 178.907 176.094 0.044 0.000 1.051 61 V CA 2.791 65.090 62.300 -0.003 0.000 1.018 61 V CB -0.857 30.880 31.823 -0.142 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.268 111.399 114.554 0.189 0.000 2.881 62 T HA -0.191 4.157 4.350 -0.002 0.000 0.270 62 T C 1.725 176.555 174.700 0.217 0.000 1.068 62 T CA 1.917 64.170 62.100 0.254 0.000 1.131 62 T CB -0.600 68.549 68.868 0.468 0.000 0.871 62 T HN 0.466 nan 8.240 nan 0.000 0.479 63 T N 1.469 116.089 114.554 0.111 0.000 2.770 63 T HA 0.187 4.535 4.350 -0.002 0.000 0.263 63 T C 0.534 175.313 174.700 0.132 0.000 1.039 63 T CA 0.452 62.592 62.100 0.066 0.000 1.142 63 T CB -0.409 68.411 68.868 -0.081 0.000 0.868 63 T HN 0.291 nan 8.240 nan 0.000 0.435 69 Q N 0.372 120.104 119.800 -0.112 0.000 2.500 69 Q HA -0.058 4.280 4.340 -0.002 0.000 0.213 69 Q C 2.118 177.785 176.000 -0.554 0.000 0.974 69 Q CA 1.616 57.108 55.803 -0.518 0.000 0.918 69 Q CB -0.020 27.989 28.738 -1.215 0.000 0.980 69 Q HN 1.123 nan 8.270 nan 0.000 0.505 70 C N -1.352 117.769 119.300 -0.298 0.000 2.422 70 C HA -0.045 4.414 4.460 -0.002 0.000 0.286 70 C C 1.627 176.188 174.990 -0.714 0.000 1.412 70 C CA -0.160 58.578 59.018 -0.467 0.000 1.786 70 C CB -1.355 26.069 27.740 -0.528 0.000 1.835 70 C HN 0.272 nan 8.230 nan 0.000 0.533 71 F N 1.983 121.852 119.950 -0.136 0.000 2.765 71 F HA 0.221 4.747 4.527 -0.002 0.000 0.302 71 F C 1.569 177.360 175.800 -0.016 0.000 1.111 71 F CA -0.063 57.919 58.000 -0.031 0.000 1.359 71 F CB -0.503 38.521 39.000 0.041 0.000 1.097 71 F HN 0.020 nan 8.300 nan 0.000 0.577 72 S N 1.046 116.791 115.700 0.074 0.000 2.560 72 S HA 0.032 4.501 4.470 -0.002 0.000 0.284 72 S C 0.588 175.262 174.600 0.124 0.000 1.327 72 S CA -0.513 57.733 58.200 0.077 0.000 1.055 72 S CB 0.433 63.674 63.200 0.068 0.000 0.868 72 S HN 0.269 nan 8.310 nan 0.000 0.506 73 R N 2.354 122.890 120.500 0.060 0.000 2.248 73 R HA 0.133 4.471 4.340 -0.002 0.000 0.337 73 R C -1.441 174.838 176.300 -0.034 0.000 1.085 73 R CA -0.160 55.970 56.100 0.049 0.000 0.934 73 R CB -0.006 30.317 30.300 0.037 0.000 1.034 73 R HN 0.555 nan 8.270 nan 0.000 0.465 74 Y N 6.185 126.460 120.300 -0.042 0.000 2.404 74 Y HA 0.248 4.797 4.550 -0.003 0.000 0.344 74 Y C -1.629 174.213 175.900 -0.098 0.000 0.995 74 Y CA -2.180 55.873 58.100 -0.078 0.000 1.201 74 Y CB 0.940 39.354 38.460 -0.076 0.000 1.151 74 Y HN 0.585 nan 8.280 nan 0.000 0.517 75 P HA -0.075 nan 4.420 nan 0.000 0.266 75 P C 0.529 177.789 177.300 -0.066 0.000 1.193 75 P CA 0.223 63.280 63.100 -0.073 0.000 0.770 75 P CB 0.829 32.435 31.700 -0.157 0.000 0.836 76 D N 1.214 121.624 120.400 0.016 0.000 2.149 76 D HA -0.275 4.363 4.640 -0.002 0.000 0.194 76 D C 1.526 177.845 176.300 0.031 0.000 1.001 76 D CA 1.454 55.473 54.000 0.032 0.000 0.849 76 D CB -0.192 40.643 40.800 0.059 0.000 0.939 76 D HN 0.586 nan 8.370 nan 0.000 0.449 77 H N -0.690 118.399 119.070 0.032 0.000 2.546 77 H HA 0.021 4.575 4.556 -0.002 0.000 0.277 77 H C 1.204 176.576 175.328 0.074 0.000 1.004 77 H CA 0.605 56.675 56.048 0.037 0.000 1.231 77 H CB -0.321 29.458 29.762 0.028 0.000 1.382 77 H HN 0.328 nan 8.280 nan 0.000 0.580 78 M N 1.078 120.479 119.600 -0.331 0.000 2.356 78 M HA 0.089 4.567 4.480 -0.002 0.000 0.262 78 M C 2.140 178.465 176.300 0.042 0.000 1.097 78 M CA -0.150 55.110 55.300 -0.067 0.000 0.991 78 M CB 0.553 33.037 32.600 -0.193 0.000 1.450 78 M HN 0.061 nan 8.290 nan 0.000 0.495 79 K N 2.481 122.860 120.400 -0.036 0.000 2.089 79 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 79 K C 1.678 178.168 176.600 -0.184 0.000 1.048 79 K CA 1.894 58.132 56.287 -0.081 0.000 0.926 79 K CB -0.246 32.214 32.500 -0.066 0.000 0.714 79 K HN 0.502 nan 8.250 nan 0.000 0.448 80 R N -0.546 119.798 120.500 -0.261 0.000 2.316 80 R HA -0.057 4.282 4.340 -0.002 0.000 0.202 80 R C 0.657 176.665 176.300 -0.486 0.000 1.029 80 R CA 0.973 56.851 56.100 -0.370 0.000 1.018 80 R CB -0.361 29.706 30.300 -0.389 0.000 0.888 80 R HN 0.372 nan 8.270 nan 0.000 0.471 81 H N 0.047 119.020 119.070 -0.162 0.000 2.549 81 H HA 0.112 4.667 4.556 -0.002 0.000 0.279 81 H C -0.437 174.695 175.328 -0.327 0.000 1.018 81 H CA -0.287 55.649 56.048 -0.187 0.000 1.175 81 H CB 0.346 29.958 29.762 -0.250 0.000 1.485 81 H HN 0.182 nan 8.280 nan 0.000 0.543 82 D N 0.976 121.089 120.400 -0.478 0.000 2.494 82 D HA -0.054 4.584 4.640 -0.002 0.000 0.217 82 D C 1.056 177.128 176.300 -0.380 0.000 1.153 82 D CA -0.501 53.006 54.000 -0.822 0.000 0.954 82 D CB -0.374 39.824 40.800 -1.004 0.000 1.034 82 D HN 0.072 nan 8.370 nan 0.000 0.518 83 F N 3.418 123.097 119.950 -0.452 0.000 2.095 83 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 83 F C 1.215 176.808 175.800 -0.344 0.000 1.104 83 F CA 1.519 59.259 58.000 -0.432 0.000 1.232 83 F CB -0.221 38.419 39.000 -0.599 0.000 0.987 83 F HN 0.224 nan 8.300 nan 0.000 0.475 84 F N 1.122 120.939 119.950 -0.221 0.000 2.069 84 F HA -0.170 4.355 4.527 -0.002 0.000 0.298 84 F C 2.402 178.067 175.800 -0.225 0.000 1.113 84 F CA 1.905 59.764 58.000 -0.235 0.000 1.214 84 F CB -1.090 37.868 39.000 -0.071 0.000 0.978 84 F HN -0.128 nan 8.300 nan 0.000 0.474 85 K N 0.125 120.440 120.400 -0.143 0.000 2.148 85 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 85 K C 2.259 178.814 176.600 -0.076 0.000 1.050 85 K CA 1.393 57.568 56.287 -0.187 0.000 0.942 85 K CB -0.422 31.897 32.500 -0.301 0.000 0.724 85 K HN 0.329 nan 8.250 nan 0.000 0.446 86 S N 0.961 116.539 115.700 -0.204 0.000 2.423 86 S HA -0.075 4.393 4.470 -0.002 0.000 0.231 86 S C 2.111 176.603 174.600 -0.180 0.000 1.014 86 S CA 0.902 58.990 58.200 -0.186 0.000 0.965 86 S CB -0.107 62.954 63.200 -0.231 0.000 0.785 86 S HN 0.265 nan 8.310 nan 0.000 0.495 87 A N 1.117 123.780 122.820 -0.262 0.000 2.206 87 A HA 0.367 4.686 4.320 -0.002 0.000 0.211 87 A C 1.030 178.628 177.584 0.023 0.000 1.158 87 A CA 0.269 52.213 52.037 -0.154 0.000 0.761 87 A CB -0.381 18.490 19.000 -0.216 0.000 0.801 87 A HN 0.504 nan 8.150 nan 0.000 0.473 88 M N -0.037 119.623 119.600 0.100 0.000 2.288 88 M HA 0.222 4.701 4.480 -0.002 0.000 0.334 88 M C -1.729 174.635 176.300 0.106 0.000 1.150 88 M CA -2.479 52.946 55.300 0.208 0.000 1.118 88 M CB 0.322 33.199 32.600 0.462 0.000 1.501 88 M HN -0.034 nan 8.290 nan 0.000 0.462 89 P HA 0.021 nan 4.420 nan 0.000 0.240 89 P C 0.394 177.795 177.300 0.168 0.000 1.190 89 P CA 0.877 64.086 63.100 0.183 0.000 0.781 89 P CB 0.205 31.903 31.700 -0.002 0.000 0.931 90 E N 0.271 120.525 120.200 0.091 0.000 2.204 90 E HA 0.137 4.486 4.350 -0.002 0.000 0.194 90 E C 1.198 177.836 176.600 0.064 0.000 0.989 90 E CA 0.684 57.125 56.400 0.069 0.000 0.824 90 E CB -0.383 29.346 29.700 0.048 0.000 0.756 90 E HN 0.273 nan 8.360 nan 0.000 0.477 91 G N 0.389 109.230 108.800 0.068 0.000 2.610 91 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.304 91 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.304 91 G C -1.155 173.796 174.900 0.086 0.000 1.309 91 G CA -0.476 44.627 45.100 0.005 0.000 0.906 91 G HN 0.241 nan 8.290 nan 0.000 0.521 92 Y N -2.910 117.458 120.300 0.112 0.000 2.581 92 Y HA 0.767 5.316 4.550 -0.002 0.000 0.345 92 Y C -0.020 175.982 175.900 0.170 0.000 1.036 92 Y CA -1.631 56.570 58.100 0.170 0.000 1.042 92 Y CB 1.130 39.761 38.460 0.285 0.000 1.289 92 Y HN 0.696 nan 8.280 nan 0.000 0.471 93 V N 2.743 122.890 119.914 0.389 0.000 2.498 93 V HA 0.304 4.423 4.120 -0.002 0.000 0.279 93 V C -0.390 175.938 176.094 0.391 0.000 1.048 93 V CA -0.352 62.123 62.300 0.292 0.000 0.967 93 V CB 1.159 33.099 31.823 0.195 0.000 0.988 93 V HN 0.848 nan 8.190 nan 0.000 0.473 94 Q N 3.746 123.750 119.800 0.340 0.000 2.309 94 Q HA 0.479 4.817 4.340 -0.002 0.000 0.270 94 Q C -0.990 175.135 176.000 0.209 0.000 1.023 94 Q CA -0.482 55.512 55.803 0.318 0.000 0.758 94 Q CB 1.628 30.613 28.738 0.411 0.000 1.247 94 Q HN 0.816 nan 8.270 nan 0.000 0.455 95 E N 3.229 123.529 120.200 0.168 0.000 2.212 95 E HA 0.569 4.917 4.350 -0.002 0.000 0.268 95 E C -0.969 175.703 176.600 0.120 0.000 0.902 95 E CA -0.854 55.620 56.400 0.123 0.000 0.779 95 E CB 2.114 31.871 29.700 0.095 0.000 1.172 95 E HN 0.429 nan 8.360 nan 0.000 0.409 96 R N 0.882 121.438 120.500 0.093 0.000 2.808 96 R HA 0.520 4.858 4.340 -0.002 0.000 0.272 96 R C -1.010 175.288 176.300 -0.004 0.000 0.995 96 R CA -0.835 55.306 56.100 0.068 0.000 0.917 96 R CB 2.413 32.758 30.300 0.076 0.000 1.217 96 R HN 0.406 nan 8.270 nan 0.000 0.471 97 T N 2.332 116.855 114.554 -0.052 0.000 2.807 97 T HA 0.525 4.873 4.350 -0.002 0.000 0.279 97 T C -0.056 174.428 174.700 -0.360 0.000 0.993 97 T CA -0.504 61.438 62.100 -0.264 0.000 0.970 97 T CB 1.017 69.636 68.868 -0.415 0.000 0.950 97 T HN 0.314 nan 8.240 nan 0.000 0.441 98 I N 3.433 123.712 120.570 -0.486 0.000 2.382 98 I HA 0.384 4.553 4.170 -0.002 0.000 0.285 98 I C -0.958 174.751 176.117 -0.679 0.000 1.007 98 I CA -0.715 60.191 61.300 -0.658 0.000 1.142 98 I CB 0.960 38.504 38.000 -0.760 0.000 1.289 98 I HN 0.549 nan 8.210 nan 0.000 0.453 99 F N 6.062 125.767 119.950 -0.409 0.000 2.371 99 F HA 0.404 4.929 4.527 -0.002 0.000 0.363 99 F C -0.068 175.495 175.800 -0.395 0.000 1.122 99 F CA -0.473 57.357 58.000 -0.283 0.000 1.129 99 F CB 0.497 39.422 39.000 -0.125 0.000 1.173 99 F HN 0.233 nan 8.300 nan 0.000 0.489 100 F N 3.132 123.066 119.950 -0.026 0.000 2.421 100 F HA 0.222 4.748 4.527 -0.002 0.000 0.358 100 F C 0.728 176.519 175.800 -0.015 0.000 1.115 100 F CA -0.818 57.167 58.000 -0.024 0.000 1.160 100 F CB 0.654 39.632 39.000 -0.037 0.000 1.123 100 F HN 0.344 nan 8.300 nan 0.000 0.508 101 K N 3.867 124.342 120.400 0.126 0.000 2.484 101 K HA -0.062 4.257 4.320 -0.002 0.000 0.280 101 K C 0.097 176.735 176.600 0.062 0.000 1.013 101 K CA 0.241 56.566 56.287 0.064 0.000 1.029 101 K CB 0.219 32.744 32.500 0.041 0.000 0.902 101 K HN 0.728 nan 8.250 nan 0.000 0.481 102 D N 1.748 122.162 120.400 0.024 0.000 2.911 102 D HA -0.213 4.425 4.640 -0.002 0.000 0.227 102 D C -0.396 175.905 176.300 0.002 0.000 1.164 102 D CA 1.370 55.375 54.000 0.008 0.000 0.782 102 D CB -0.508 40.299 40.800 0.013 0.000 1.094 102 D HN 0.710 nan 8.370 nan 0.000 0.425 103 D N -2.055 118.337 120.400 -0.013 0.000 3.236 103 D HA 0.558 5.196 4.640 -0.002 0.000 0.325 103 D C 0.655 176.780 176.300 -0.292 0.000 1.352 103 D CA 0.292 54.236 54.000 -0.094 0.000 0.979 103 D CB 0.563 41.361 40.800 -0.004 0.000 1.410 103 D HN 0.016 nan 8.370 nan 0.000 0.588 104 G N -0.861 107.417 108.800 -0.870 0.000 2.510 104 G HA2 0.519 4.478 3.960 -0.002 0.000 0.280 104 G HA3 0.519 4.478 3.960 -0.002 0.000 0.280 104 G C -0.618 173.762 174.900 -0.866 0.000 1.386 104 G CA -0.361 43.955 45.100 -1.307 0.000 1.047 104 G HN 0.661 nan 8.290 nan 0.000 0.527 105 N N -2.673 115.696 118.700 -0.552 0.000 2.229 105 N HA 0.476 5.214 4.740 -0.002 0.000 0.298 105 N C -1.808 173.877 175.510 0.292 0.000 1.114 105 N CA -0.817 52.165 53.050 -0.114 0.000 0.776 105 N CB 1.732 40.042 38.487 -0.295 0.000 1.501 105 N HN 0.314 nan 8.380 nan 0.000 0.474 106 Y N 0.280 120.709 120.300 0.216 0.000 2.334 106 Y HA 0.494 5.043 4.550 -0.002 0.000 0.328 106 Y C 0.066 175.935 175.900 -0.052 0.000 1.130 106 Y CA -1.012 57.178 58.100 0.149 0.000 1.163 106 Y CB 1.417 39.985 38.460 0.181 0.000 1.207 106 Y HN 0.465 nan 8.280 nan 0.000 0.471 107 K N 1.484 121.962 120.400 0.131 0.000 2.345 107 K HA 0.592 4.911 4.320 -0.002 0.000 0.255 107 K C -0.673 175.950 176.600 0.038 0.000 0.934 107 K CA -0.673 55.631 56.287 0.029 0.000 0.801 107 K CB 1.671 34.169 32.500 -0.003 0.000 1.137 107 K HN 0.752 nan 8.250 nan 0.000 0.424 108 T N -0.249 114.328 114.554 0.038 0.000 2.893 108 T HA 0.549 4.897 4.350 -0.002 0.000 0.291 108 T C -0.723 174.010 174.700 0.055 0.000 1.028 108 T CA -1.036 61.087 62.100 0.039 0.000 0.995 108 T CB 1.782 70.684 68.868 0.057 0.000 1.051 108 T HN 0.534 nan 8.240 nan 0.000 0.470 109 R N 0.989 121.520 120.500 0.053 0.000 2.532 109 R HA 0.731 5.070 4.340 -0.002 0.000 0.297 109 R C -1.490 174.856 176.300 0.077 0.000 0.984 109 R CA -0.584 55.557 56.100 0.068 0.000 0.884 109 R CB 1.497 31.827 30.300 0.051 0.000 1.182 109 R HN 1.043 nan 8.270 nan 0.000 0.442 110 A N 3.451 126.335 122.820 0.107 0.000 2.515 110 A HA 0.564 4.882 4.320 -0.002 0.000 0.296 110 A C -1.428 176.221 177.584 0.108 0.000 1.094 110 A CA -0.780 51.322 52.037 0.108 0.000 0.718 110 A CB 1.909 20.992 19.000 0.138 0.000 1.307 110 A HN 0.750 nan 8.150 nan 0.000 0.408 111 E N 0.222 120.462 120.200 0.068 0.000 2.224 111 E HA 0.477 4.825 4.350 -0.002 0.000 0.265 111 E C -1.474 175.098 176.600 -0.047 0.000 0.878 111 E CA -0.738 55.678 56.400 0.027 0.000 0.759 111 E CB 2.458 32.174 29.700 0.026 0.000 1.164 111 E HN 0.613 nan 8.360 nan 0.000 0.414 112 V N 3.259 123.055 119.914 -0.197 0.000 2.487 112 V HA 0.718 4.837 4.120 -0.002 0.000 0.298 112 V C -1.049 174.841 176.094 -0.341 0.000 1.028 112 V CA -0.185 61.930 62.300 -0.308 0.000 0.860 112 V CB 0.996 32.626 31.823 -0.321 0.000 0.991 112 V HN 0.789 nan 8.190 nan 0.000 0.427 113 K N 4.543 124.819 120.400 -0.208 0.000 2.615 113 K HA 0.504 4.823 4.320 -0.002 0.000 0.291 113 K C -1.784 174.736 176.600 -0.135 0.000 1.017 113 K CA -0.879 55.341 56.287 -0.112 0.000 0.882 113 K CB 1.395 33.880 32.500 -0.025 0.000 1.522 113 K HN 0.427 nan 8.250 nan 0.000 0.412 114 F N 1.422 121.359 119.950 -0.021 0.000 2.399 114 F HA 0.243 4.768 4.527 -0.003 0.000 0.342 114 F C 0.382 176.173 175.800 -0.016 0.000 1.106 114 F CA 0.012 57.999 58.000 -0.022 0.000 1.196 114 F CB 1.158 40.129 39.000 -0.048 0.000 1.163 114 F HN 0.311 nan 8.300 nan 0.000 0.547 115 E N 2.889 123.186 120.200 0.161 0.000 2.183 115 E HA 0.366 4.715 4.350 -0.002 0.000 0.250 115 E C 0.690 177.361 176.600 0.119 0.000 0.901 115 E CA -0.010 56.452 56.400 0.104 0.000 0.741 115 E CB 1.086 30.816 29.700 0.051 0.000 1.182 115 E HN 0.829 nan 8.360 nan 0.000 0.425 116 G N 4.504 113.365 108.800 0.101 0.000 2.556 116 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.283 116 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.283 116 G C 0.377 175.342 174.900 0.108 0.000 1.177 116 G CA 0.269 45.409 45.100 0.067 0.000 0.978 116 G HN 0.534 nan 8.290 nan 0.000 0.554 117 D N 1.474 121.930 120.400 0.093 0.000 2.328 117 D HA 0.235 4.874 4.640 -0.002 0.000 0.221 117 D C 0.717 177.186 176.300 0.280 0.000 1.072 117 D CA 0.978 55.050 54.000 0.120 0.000 0.850 117 D CB 0.154 40.974 40.800 0.033 0.000 0.922 117 D HN 0.306 nan 8.370 nan 0.000 0.516 118 T N 1.114 115.821 114.554 0.254 0.000 2.794 118 T HA 0.357 4.705 4.350 -0.002 0.000 0.280 118 T C -0.062 174.620 174.700 -0.030 0.000 0.987 118 T CA -0.586 61.590 62.100 0.126 0.000 0.993 118 T CB 2.145 71.045 68.868 0.053 0.000 0.939 118 T HN -0.060 nan 8.240 nan 0.000 0.449 119 L N 5.046 126.141 121.223 -0.213 0.000 2.281 119 L HA 0.579 4.917 4.340 -0.002 0.000 0.285 119 L C -0.891 175.881 176.870 -0.164 0.000 1.074 119 L CA -0.141 54.417 54.840 -0.470 0.000 0.817 119 L CB 0.456 42.292 42.059 -0.371 0.000 1.168 119 L HN 0.402 nan 8.230 nan 0.000 0.434 120 V N 4.546 124.368 119.914 -0.154 0.000 2.495 120 V HA 0.456 4.575 4.120 -0.002 0.000 0.298 120 V C -0.471 175.601 176.094 -0.037 0.000 1.031 120 V CA -0.759 61.508 62.300 -0.056 0.000 0.871 120 V CB 1.759 33.562 31.823 -0.033 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.432 121 N N 3.963 122.678 118.700 0.024 0.000 2.518 121 N HA 0.388 5.127 4.740 -0.002 0.000 0.254 121 N C -0.625 174.934 175.510 0.082 0.000 0.979 121 N CA -0.482 52.604 53.050 0.060 0.000 0.930 121 N CB 0.979 39.543 38.487 0.128 0.000 1.152 121 N HN 0.595 nan 8.380 nan 0.000 0.505 122 R N 3.315 123.852 120.500 0.061 0.000 2.255 122 R HA 0.564 4.903 4.340 -0.002 0.000 0.326 122 R C -0.504 175.840 176.300 0.074 0.000 0.986 122 R CA -0.527 55.610 56.100 0.063 0.000 0.847 122 R CB 1.044 31.367 30.300 0.038 0.000 1.111 122 R HN 0.521 nan 8.270 nan 0.000 0.452 123 I N 1.141 121.760 120.570 0.081 0.000 2.647 123 I HA 0.359 4.528 4.170 -0.002 0.000 0.295 123 I C 0.035 176.166 176.117 0.024 0.000 1.078 123 I CA -0.643 60.700 61.300 0.071 0.000 1.048 123 I CB 2.231 40.297 38.000 0.110 0.000 1.239 123 I HN 0.567 nan 8.210 nan 0.000 0.421 124 E N 5.978 126.181 120.200 0.005 0.000 2.145 124 E HA 0.732 5.081 4.350 -0.002 0.000 0.270 124 E C -1.491 175.076 176.600 -0.055 0.000 0.906 124 E CA -0.648 55.729 56.400 -0.038 0.000 0.761 124 E CB 2.148 31.833 29.700 -0.025 0.000 1.116 124 E HN 0.678 nan 8.360 nan 0.000 0.408 125 L N 1.752 122.902 121.223 -0.122 0.000 2.341 125 L HA 0.792 5.131 4.340 -0.002 0.000 0.278 125 L C -0.690 176.099 176.870 -0.134 0.000 1.005 125 L CA -0.931 53.825 54.840 -0.140 0.000 0.818 125 L CB 1.997 43.916 42.059 -0.233 0.000 1.259 125 L HN 0.451 nan 8.230 nan 0.000 0.418 126 K N 3.284 123.654 120.400 -0.050 0.000 2.413 126 K HA 0.732 5.050 4.320 -0.002 0.000 0.257 126 K C -0.736 175.935 176.600 0.119 0.000 0.946 126 K CA -0.340 55.953 56.287 0.009 0.000 0.823 126 K CB 1.959 34.471 32.500 0.019 0.000 1.109 126 K HN 0.660 nan 8.250 nan 0.000 0.427 127 G N 4.620 113.537 108.800 0.195 0.000 2.530 127 G HA2 0.684 4.642 3.960 -0.002 0.000 0.316 127 G HA3 0.684 4.642 3.960 -0.002 0.000 0.316 127 G C -0.844 174.317 174.900 0.434 0.000 1.298 127 G CA -0.792 44.602 45.100 0.490 0.000 0.948 127 G HN 0.722 nan 8.290 nan 0.000 0.486 128 I N -1.412 119.397 120.570 0.398 0.000 3.074 128 I HA 0.681 4.850 4.170 -0.002 0.000 0.310 128 I C -0.477 175.678 176.117 0.064 0.000 1.153 128 I CA -1.036 60.400 61.300 0.227 0.000 0.993 128 I CB 2.656 40.722 38.000 0.109 0.000 1.237 128 I HN 0.442 nan 8.210 nan 0.000 0.443 129 D N 1.016 121.443 120.400 0.045 0.000 3.041 129 D HA -0.197 4.442 4.640 -0.002 0.000 0.220 129 D C -0.497 175.708 176.300 -0.158 0.000 1.157 129 D CA 1.121 55.086 54.000 -0.058 0.000 0.876 129 D CB -1.326 39.413 40.800 -0.101 0.000 1.107 129 D HN 0.443 nan 8.370 nan 0.000 0.422 130 F N 0.847 120.813 119.950 0.027 0.000 2.450 130 F HA 0.188 4.714 4.527 -0.002 0.000 0.339 130 F C 1.687 177.482 175.800 -0.010 0.000 1.146 130 F CA 0.078 58.072 58.000 -0.011 0.000 1.267 130 F CB 0.596 39.571 39.000 -0.042 0.000 1.178 130 F HN -0.394 nan 8.300 nan 0.000 0.585 131 K N 1.563 122.046 120.400 0.139 0.000 2.276 131 K HA 0.259 4.577 4.320 -0.002 0.000 0.283 131 K C 1.100 177.741 176.600 0.067 0.000 1.044 131 K CA 0.300 56.632 56.287 0.075 0.000 0.944 131 K CB 1.056 33.579 32.500 0.037 0.000 1.012 131 K HN 0.786 nan 8.250 nan 0.000 0.472 132 E N 2.334 122.566 120.200 0.053 0.000 2.160 132 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 132 E C 1.350 177.950 176.600 -0.000 0.000 0.991 132 E CA 2.195 58.617 56.400 0.036 0.000 0.810 132 E CB -0.897 28.830 29.700 0.045 0.000 0.742 132 E HN 0.843 nan 8.360 nan 0.000 0.466 133 D N -0.342 120.060 120.400 0.003 0.000 2.501 133 D HA 0.492 5.131 4.640 -0.002 0.000 0.226 133 D C 0.929 177.225 176.300 -0.008 0.000 1.198 133 D CA 0.444 54.441 54.000 -0.005 0.000 0.830 133 D CB 0.074 40.877 40.800 0.005 0.000 1.014 133 D HN 0.641 nan 8.370 nan 0.000 0.496 134 G N -0.286 108.509 108.800 -0.009 0.000 2.535 134 G HA2 0.247 4.206 3.960 -0.002 0.000 0.282 134 G HA3 0.247 4.206 3.960 -0.002 0.000 0.282 134 G C 0.880 175.754 174.900 -0.044 0.000 1.350 134 G CA -0.134 44.961 45.100 -0.008 0.000 1.039 134 G HN 0.180 nan 8.290 nan 0.000 0.509 135 N N -0.873 117.802 118.700 -0.040 0.000 2.309 135 N HA -0.075 4.664 4.740 -0.002 0.000 0.182 135 N C 1.990 177.402 175.510 -0.163 0.000 1.018 135 N CA 0.683 53.694 53.050 -0.065 0.000 0.876 135 N CB 0.010 38.483 38.487 -0.024 0.000 0.972 135 N HN 0.356 nan 8.380 nan 0.000 0.434 136 I N 0.569 121.005 120.570 -0.224 0.000 2.368 136 I HA -0.049 4.120 4.170 -0.002 0.000 0.238 136 I C 2.121 177.921 176.117 -0.529 0.000 1.076 136 I CA 0.527 61.575 61.300 -0.419 0.000 1.397 136 I CB -0.329 37.339 38.000 -0.554 0.000 1.141 136 I HN -0.062 nan 8.210 nan 0.000 0.430 137 L N 0.271 121.245 121.223 -0.415 0.000 2.275 137 L HA -0.045 4.293 4.340 -0.002 0.000 0.215 137 L C 2.141 178.792 176.870 -0.365 0.000 1.119 137 L CA 1.082 55.651 54.840 -0.452 0.000 0.790 137 L CB -0.838 41.055 42.059 -0.276 0.000 0.919 137 L HN 0.400 nan 8.230 nan 0.000 0.443 138 G N -2.716 105.945 108.800 -0.232 0.000 2.985 138 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G C 0.293 175.173 174.900 -0.034 0.000 1.165 138 G CA -0.279 44.761 45.100 -0.100 0.000 0.776 138 G HN 0.533 nan 8.290 nan 0.000 0.541 139 H N -0.310 118.690 119.070 -0.118 0.000 2.672 139 H HA -0.115 4.440 4.556 -0.002 0.000 0.325 139 H C 0.619 175.916 175.328 -0.052 0.000 1.158 139 H CA 1.260 57.249 56.048 -0.098 0.000 1.134 139 H CB -1.156 28.548 29.762 -0.096 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.679 121.087 120.400 0.012 0.000 2.399 140 K HA 0.296 4.615 4.320 -0.002 0.000 0.204 140 K C 0.668 177.289 176.600 0.035 0.000 1.023 140 K CA -0.021 56.282 56.287 0.026 0.000 1.127 140 K CB 1.121 33.626 32.500 0.008 0.000 0.856 140 K HN 0.158 nan 8.250 nan 0.000 0.514 141 L N 1.838 123.084 121.223 0.038 0.000 2.309 141 L HA 0.258 4.596 4.340 -0.002 0.000 0.282 141 L C 0.355 177.291 176.870 0.110 0.000 1.036 141 L CA -0.688 54.187 54.840 0.058 0.000 0.806 141 L CB 1.313 43.377 42.059 0.009 0.000 1.220 141 L HN 0.095 nan 8.230 nan 0.000 0.429 142 E N 1.086 121.357 120.200 0.119 0.000 2.404 142 E HA -0.061 4.288 4.350 -0.002 0.000 0.261 142 E C -1.056 175.675 176.600 0.218 0.000 1.074 142 E CA -0.052 56.440 56.400 0.152 0.000 0.917 142 E CB 0.729 30.500 29.700 0.119 0.000 0.965 142 E HN 0.336 nan 8.360 nan 0.000 0.433 143 Y N 4.264 124.625 120.300 0.102 0.000 2.724 143 Y HA 0.121 4.670 4.550 -0.002 0.000 0.332 143 Y C -0.892 175.087 175.900 0.131 0.000 1.276 143 Y CA -0.355 57.819 58.100 0.124 0.000 1.597 143 Y CB -0.779 37.734 38.460 0.089 0.000 1.584 143 Y HN 0.487 nan 8.280 nan 0.000 0.478 144 N N 1.081 119.796 118.700 0.024 0.000 3.179 144 N HA 0.353 5.091 4.740 -0.002 0.000 0.250 144 N C -2.398 173.204 175.510 0.155 0.000 1.507 144 N CA -1.025 52.049 53.050 0.040 0.000 0.883 144 N CB 1.231 39.765 38.487 0.077 0.000 1.435 144 N HN 0.127 nan 8.380 nan 0.000 0.532 145 Y N -0.644 119.659 120.300 0.005 0.000 2.479 145 Y HA 0.549 5.098 4.550 -0.002 0.000 0.338 145 Y C -1.373 174.539 175.900 0.021 0.000 1.055 145 Y CA -0.536 57.584 58.100 0.033 0.000 1.023 145 Y CB 1.742 40.214 38.460 0.021 0.000 1.287 145 Y HN 0.663 nan 8.280 nan 0.000 0.447 150 V N 2.647 122.253 119.914 -0.514 0.000 2.311 150 V HA 0.373 4.492 4.120 -0.002 0.000 0.275 150 V C -0.845 175.033 176.094 -0.359 0.000 1.022 150 V CA -0.476 61.543 62.300 -0.468 0.000 0.830 150 V CB -0.272 31.189 31.823 -0.603 0.000 1.012 150 V HN 0.496 nan 8.190 nan 0.000 0.452 151 Y N 5.165 125.486 120.300 0.035 0.000 2.336 151 Y HA 0.546 5.095 4.550 -0.002 0.000 0.335 151 Y C 0.404 176.293 175.900 -0.018 0.000 1.046 151 Y CA -0.366 57.744 58.100 0.017 0.000 1.198 151 Y CB 0.909 39.377 38.460 0.012 0.000 1.182 151 Y HN 0.437 nan 8.280 nan 0.000 0.502 152 I N 5.330 125.886 120.570 -0.023 0.000 2.433 152 I HA 0.501 4.670 4.170 -0.002 0.000 0.292 152 I C -0.516 175.556 176.117 -0.075 0.000 1.001 152 I CA -0.617 60.613 61.300 -0.117 0.000 1.119 152 I CB 1.391 39.179 38.000 -0.354 0.000 1.289 152 I HN 0.516 nan 8.210 nan 0.000 0.438 153 M N 4.112 123.696 119.600 -0.028 0.000 2.593 153 M HA 0.659 5.138 4.480 -0.002 0.000 0.290 153 M C -0.244 176.034 176.300 -0.037 0.000 1.244 153 M CA -0.654 54.647 55.300 0.001 0.000 0.857 153 M CB 2.152 34.764 32.600 0.020 0.000 1.738 153 M HN 0.594 nan 8.290 nan 0.000 0.461 159 N N -0.960 117.755 118.700 0.027 0.000 2.735 159 N HA -0.121 4.618 4.740 -0.002 0.000 0.248 159 N C 0.150 175.708 175.510 0.080 0.000 1.083 159 N CA 2.500 55.585 53.050 0.060 0.000 0.703 159 N CB -1.181 37.353 38.487 0.078 0.000 1.005 159 N HN 1.601 nan 8.380 nan 0.000 0.550 160 G N -1.126 107.645 108.800 -0.049 0.000 2.947 160 G HA2 0.758 4.716 3.960 -0.002 0.000 0.293 160 G HA3 0.758 4.716 3.960 -0.002 0.000 0.293 160 G C -0.593 174.032 174.900 -0.459 0.000 1.243 160 G CA -0.276 44.652 45.100 -0.287 0.000 0.802 160 G HN 0.531 nan 8.290 nan 0.000 0.560 161 I N -2.969 117.226 120.570 -0.624 0.000 2.934 161 I HA 0.764 4.933 4.170 -0.002 0.000 0.306 161 I C -1.218 174.753 176.117 -0.244 0.000 1.110 161 I CA -1.276 59.750 61.300 -0.457 0.000 1.019 161 I CB 2.681 40.273 38.000 -0.680 0.000 1.227 161 I HN 0.053 nan 8.210 nan 0.000 0.434 162 K N 3.247 123.572 120.400 -0.126 0.000 2.270 162 K HA 0.755 5.074 4.320 -0.002 0.000 0.255 162 K C -1.275 175.339 176.600 0.024 0.000 0.936 162 K CA -0.782 55.493 56.287 -0.020 0.000 0.809 162 K CB 2.874 35.383 32.500 0.015 0.000 1.131 162 K HN 0.572 nan 8.250 nan 0.000 0.427 163 V N 3.020 122.991 119.914 0.096 0.000 2.709 163 V HA 0.469 4.588 4.120 -0.002 0.000 0.308 163 V C -0.557 175.654 176.094 0.195 0.000 1.062 163 V CA -1.073 61.328 62.300 0.169 0.000 0.901 163 V CB 2.162 34.127 31.823 0.236 0.000 1.003 163 V HN 0.935 nan 8.190 nan 0.000 0.425 164 N N 3.191 122.031 118.700 0.232 0.000 2.264 164 N HA 0.764 5.502 4.740 -0.002 0.000 0.288 164 N C -1.339 174.353 175.510 0.303 0.000 1.094 164 N CA -0.435 52.663 53.050 0.080 0.000 0.817 164 N CB 3.371 41.817 38.487 -0.068 0.000 1.604 164 N HN 0.646 nan 8.380 nan 0.000 0.473 165 F N -2.039 117.865 119.950 -0.077 0.000 2.842 165 F HA 0.557 5.082 4.527 -0.002 0.000 0.319 165 F C -1.770 173.979 175.800 -0.084 0.000 1.159 165 F CA -1.066 56.913 58.000 -0.034 0.000 0.902 165 F CB 1.108 40.065 39.000 -0.072 0.000 1.311 165 F HN 0.308 nan 8.300 nan 0.000 0.453 166 K N 2.098 122.562 120.400 0.107 0.000 2.270 166 K HA 0.708 5.027 4.320 -0.002 0.000 0.255 166 K C -1.401 175.220 176.600 0.036 0.000 0.936 166 K CA -0.870 55.421 56.287 0.007 0.000 0.809 166 K CB 2.333 34.828 32.500 -0.008 0.000 1.131 166 K HN 0.471 nan 8.250 nan 0.000 0.427 167 I N 2.788 123.331 120.570 -0.044 0.000 2.404 167 I HA 0.345 4.514 4.170 -0.002 0.000 0.293 167 I C -0.148 175.804 176.117 -0.275 0.000 0.992 167 I CA -0.728 60.462 61.300 -0.182 0.000 1.149 167 I CB 1.645 39.508 38.000 -0.228 0.000 1.315 167 I HN 0.494 nan 8.210 nan 0.000 0.446 168 R N 5.137 125.450 120.500 -0.313 0.000 2.246 168 R HA 0.365 4.703 4.340 -0.002 0.000 0.332 168 R C -0.644 175.468 176.300 -0.313 0.000 0.974 168 R CA -0.695 55.269 56.100 -0.226 0.000 0.837 168 R CB 0.995 31.224 30.300 -0.118 0.000 1.145 168 R HN 0.477 nan 8.270 nan 0.000 0.467 169 H N 2.174 121.221 119.070 -0.039 0.000 2.620 169 H HA 0.107 4.661 4.556 -0.002 0.000 0.313 169 H C -0.140 175.184 175.328 -0.007 0.000 1.075 169 H CA -0.361 55.666 56.048 -0.035 0.000 1.397 169 H CB 0.875 30.667 29.762 0.051 0.000 1.446 169 H HN 0.486 nan 8.280 nan 0.000 0.493 170 N N 3.301 122.063 118.700 0.103 0.000 2.468 170 N HA 0.106 4.845 4.740 -0.002 0.000 0.265 170 N C 0.087 175.650 175.510 0.088 0.000 1.199 170 N CA -0.145 52.950 53.050 0.075 0.000 0.928 170 N CB 0.998 39.520 38.487 0.058 0.000 1.059 170 N HN 0.382 nan 8.380 nan 0.000 0.467 171 I N 1.538 122.150 120.570 0.069 0.000 2.532 171 I HA -0.001 4.168 4.170 -0.002 0.000 0.292 171 I C 1.866 178.013 176.117 0.051 0.000 1.014 171 I CA -0.399 60.936 61.300 0.058 0.000 1.340 171 I CB 1.188 39.217 38.000 0.048 0.000 1.422 171 I HN 0.690 nan 8.210 nan 0.000 0.528 172 E N 2.833 123.062 120.200 0.049 0.000 2.333 172 E HA -0.244 4.105 4.350 -0.002 0.000 0.198 172 E C 0.614 177.236 176.600 0.036 0.000 1.007 172 E CA 1.232 57.659 56.400 0.046 0.000 0.845 172 E CB -0.218 29.509 29.700 0.045 0.000 0.766 172 E HN 0.786 nan 8.360 nan 0.000 0.507 173 D N -0.148 120.271 120.400 0.031 0.000 2.340 173 D HA 0.064 4.703 4.640 -0.002 0.000 0.220 173 D C 1.382 177.697 176.300 0.025 0.000 1.039 173 D CA 0.690 54.706 54.000 0.025 0.000 0.866 173 D CB 0.464 41.277 40.800 0.022 0.000 0.913 173 D HN 0.354 nan 8.370 nan 0.000 0.523 174 G N -0.691 108.126 108.800 0.029 0.000 2.213 174 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.226 174 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.226 174 G C 0.454 175.369 174.900 0.024 0.000 0.992 174 G CA 0.301 45.416 45.100 0.026 0.000 0.632 174 G HN 0.594 nan 8.290 nan 0.000 0.511 175 S N -0.828 114.887 115.700 0.026 0.000 2.632 175 S HA 0.777 5.246 4.470 -0.002 0.000 0.267 175 S C 0.462 175.082 174.600 0.033 0.000 1.193 175 S CA 0.478 58.693 58.200 0.026 0.000 1.003 175 S CB 1.144 64.359 63.200 0.025 0.000 1.073 175 S HN 1.661 nan 8.310 nan 0.000 0.553 176 V N 0.769 120.704 119.914 0.034 0.000 2.841 176 V HA 0.710 4.829 4.120 -0.002 0.000 0.310 176 V C -1.183 174.948 176.094 0.062 0.000 1.090 176 V CA -0.977 61.348 62.300 0.043 0.000 0.930 176 V CB 1.446 33.280 31.823 0.019 0.000 1.014 176 V HN 0.757 nan 8.190 nan 0.000 0.425 177 Q N 2.990 122.853 119.800 0.105 0.000 2.400 177 Q HA 0.602 4.940 4.340 -0.002 0.000 0.255 177 Q C -1.071 175.032 176.000 0.170 0.000 1.008 177 Q CA -0.411 55.485 55.803 0.154 0.000 0.841 177 Q CB 1.383 30.246 28.738 0.208 0.000 1.220 177 Q HN 0.963 nan 8.270 nan 0.000 0.474 178 L N 3.287 124.574 121.223 0.107 0.000 2.380 178 L HA 0.688 5.027 4.340 -0.002 0.000 0.273 178 L C -0.930 175.970 176.870 0.049 0.000 1.138 178 L CA 0.355 55.223 54.840 0.047 0.000 0.832 178 L CB 1.001 43.068 42.059 0.013 0.000 1.124 178 L HN 0.737 nan 8.230 nan 0.000 0.454 179 A N 4.546 127.338 122.820 -0.047 0.000 2.409 179 A HA 0.423 4.742 4.320 -0.002 0.000 0.300 179 A C -0.982 176.522 177.584 -0.133 0.000 1.273 179 A CA -0.718 51.159 52.037 -0.267 0.000 0.774 179 A CB 0.063 18.896 19.000 -0.278 0.000 1.144 179 A HN 0.698 nan 8.150 nan 0.000 0.472 180 D N 2.070 122.384 120.400 -0.144 0.000 2.317 180 D HA 0.283 4.922 4.640 -0.002 0.000 0.252 180 D C -0.663 175.529 176.300 -0.179 0.000 1.174 180 D CA 0.642 54.590 54.000 -0.087 0.000 0.866 180 D CB 0.712 41.535 40.800 0.038 0.000 1.127 180 D HN 0.559 nan 8.370 nan 0.000 0.467 181 H N 1.649 120.374 119.070 -0.576 0.000 2.476 181 H HA 0.293 4.848 4.556 -0.002 0.000 0.328 181 H C -0.764 174.160 175.328 -0.673 0.000 1.073 181 H CA -0.250 55.398 56.048 -0.666 0.000 1.229 181 H CB 0.576 29.509 29.762 -1.381 0.000 1.432 181 H HN 0.296 nan 8.280 nan 0.000 0.477 182 Y N 1.608 121.864 120.300 -0.072 0.000 2.341 182 Y HA 0.328 4.876 4.550 -0.002 0.000 0.338 182 Y C 0.034 175.950 175.900 0.027 0.000 0.965 182 Y CA -0.605 57.502 58.100 0.012 0.000 1.108 182 Y CB 1.701 40.206 38.460 0.074 0.000 1.180 182 Y HN 0.545 nan 8.280 nan 0.000 0.458 183 Q N 2.739 122.650 119.800 0.185 0.000 2.359 183 Q HA 0.631 4.970 4.340 -0.002 0.000 0.274 183 Q C -1.908 174.173 176.000 0.135 0.000 1.074 183 Q CA -1.084 54.822 55.803 0.172 0.000 0.810 183 Q CB 2.058 30.938 28.738 0.235 0.000 1.342 183 Q HN 0.697 nan 8.270 nan 0.000 0.427 184 Q N 1.755 121.622 119.800 0.111 0.000 2.331 184 Q HA 0.562 4.900 4.340 -0.002 0.000 0.272 184 Q C -1.706 174.328 176.000 0.056 0.000 1.062 184 Q CA -0.697 55.138 55.803 0.054 0.000 0.806 184 Q CB 2.129 30.898 28.738 0.050 0.000 1.312 184 Q HN 0.553 nan 8.270 nan 0.000 0.431 185 N N 0.119 118.790 118.700 -0.047 0.000 2.225 185 N HA 0.802 5.541 4.740 -0.002 0.000 0.298 185 N C -1.490 173.984 175.510 -0.060 0.000 1.076 185 N CA -0.721 52.320 53.050 -0.015 0.000 0.792 185 N CB 2.228 40.630 38.487 -0.140 0.000 1.498 185 N HN 0.697 nan 8.380 nan 0.000 0.474 186 T N -2.040 112.621 114.554 0.179 0.000 2.916 186 T HA 0.620 4.968 4.350 -0.002 0.000 0.305 186 T C -3.137 171.791 174.700 0.380 0.000 1.119 186 T CA -2.049 60.192 62.100 0.235 0.000 1.008 186 T CB 2.259 71.211 68.868 0.139 0.000 1.129 186 T HN 0.115 nan 8.240 nan 0.000 0.480 187 P HA 0.364 nan 4.420 nan 0.000 0.271 187 P C 0.568 177.978 177.300 0.183 0.000 1.218 187 P CA -0.533 62.725 63.100 0.262 0.000 0.780 187 P CB 0.971 32.768 31.700 0.162 0.000 0.901 188 I N 0.586 121.248 120.570 0.154 0.000 2.480 188 I HA 0.012 4.180 4.170 -0.002 0.000 0.251 188 I C 1.691 177.855 176.117 0.078 0.000 1.124 188 I CA 1.022 62.386 61.300 0.107 0.000 1.444 188 I CB -0.498 37.554 38.000 0.087 0.000 1.098 188 I HN 0.427 nan 8.210 nan 0.000 0.428 189 G N 0.514 109.355 108.800 0.067 0.000 2.532 189 G HA2 0.129 4.088 3.960 -0.002 0.000 0.291 189 G HA3 0.129 4.088 3.960 -0.002 0.000 0.291 189 G C -0.113 174.814 174.900 0.046 0.000 1.349 189 G CA -0.072 45.057 45.100 0.048 0.000 1.038 189 G HN 0.271 nan 8.290 nan 0.000 0.518 190 D N -0.967 119.453 120.400 0.033 0.000 2.323 190 D HA 0.154 4.792 4.640 -0.002 0.000 0.209 190 D C 1.510 177.824 176.300 0.022 0.000 0.973 190 D CA 0.365 54.382 54.000 0.029 0.000 0.874 190 D CB -0.109 40.704 40.800 0.022 0.000 0.930 190 D HN 0.518 nan 8.370 nan 0.000 0.521 191 G N 1.381 110.190 108.800 0.016 0.000 2.594 191 G HA2 0.345 4.304 3.960 -0.002 0.000 0.243 191 G HA3 0.345 4.304 3.960 -0.002 0.000 0.243 191 G C -2.102 172.800 174.900 0.003 0.000 1.229 191 G CA -0.963 44.140 45.100 0.005 0.000 0.843 191 G HN -0.004 nan 8.290 nan 0.000 0.578 192 P HA 0.244 nan 4.420 nan 0.000 0.269 192 P C 0.049 177.336 177.300 -0.022 0.000 1.209 192 P CA -0.155 62.943 63.100 -0.004 0.000 0.776 192 P CB 1.152 32.847 31.700 -0.009 0.000 0.876 193 V N 0.072 119.980 119.914 -0.011 0.000 3.046 193 V HA 0.544 4.662 4.120 -0.002 0.000 0.316 193 V C -0.356 175.734 176.094 -0.005 0.000 1.104 193 V CA -1.293 60.980 62.300 -0.046 0.000 1.006 193 V CB 1.665 33.457 31.823 -0.051 0.000 1.058 193 V HN 0.247 nan 8.190 nan 0.000 0.440 194 L N 2.620 123.824 121.223 -0.031 0.000 2.260 194 L HA 0.484 4.822 4.340 -0.002 0.000 0.289 194 L C -0.542 176.378 176.870 0.083 0.000 1.057 194 L CA -0.266 54.563 54.840 -0.018 0.000 0.811 194 L CB 1.040 43.039 42.059 -0.100 0.000 1.184 194 L HN 0.500 nan 8.230 nan 0.000 0.429 195 L N 6.421 127.683 121.223 0.064 0.000 2.257 195 L HA 0.464 4.802 4.340 -0.002 0.000 0.290 195 L C -1.935 174.994 176.870 0.098 0.000 1.044 195 L CA -1.713 53.173 54.840 0.077 0.000 0.810 195 L CB 1.151 43.241 42.059 0.052 0.000 1.193 195 L HN 0.398 nan 8.230 nan 0.000 0.425 196 P HA 0.243 nan 4.420 nan 0.000 0.284 196 P C -1.087 176.369 177.300 0.260 0.000 1.258 196 P CA -0.673 62.608 63.100 0.302 0.000 0.824 196 P CB 1.337 33.254 31.700 0.362 0.000 1.038 197 D N 0.854 121.446 120.400 0.319 0.000 2.368 197 D HA 0.083 4.722 4.640 -0.002 0.000 0.240 197 D C 0.331 176.716 176.300 0.141 0.000 1.169 197 D CA 0.298 54.369 54.000 0.119 0.000 0.906 197 D CB 0.018 40.826 40.800 0.013 0.000 1.187 197 D HN 0.239 nan 8.370 nan 0.000 0.435 198 N N 1.912 120.679 118.700 0.111 0.000 2.357 198 N HA 0.044 4.782 4.740 -0.002 0.000 0.257 198 N C 0.154 175.780 175.510 0.193 0.000 1.250 198 N CA 0.593 53.722 53.050 0.131 0.000 0.862 198 N CB 0.143 38.690 38.487 0.099 0.000 1.066 198 N HN 0.487 nan 8.380 nan 0.000 0.468 199 H N -0.778 118.333 119.070 0.069 0.000 2.883 199 H HA 0.370 4.924 4.556 -0.002 0.000 0.277 199 H C -1.354 174.051 175.328 0.129 0.000 1.451 199 H CA -0.864 55.211 56.048 0.044 0.000 1.157 199 H CB 0.594 30.291 29.762 -0.108 0.000 1.851 199 H HN 0.519 nan 8.280 nan 0.000 0.566 200 Y N -0.324 119.915 120.300 -0.101 0.000 2.638 200 Y HA 0.722 5.270 4.550 -0.002 0.000 0.339 200 Y C -1.595 174.182 175.900 -0.204 0.000 1.084 200 Y CA -1.449 56.465 58.100 -0.311 0.000 1.068 200 Y CB 1.503 39.642 38.460 -0.536 0.000 1.294 200 Y HN 0.512 nan 8.280 nan 0.000 0.480 201 L N 2.281 123.438 121.223 -0.111 0.000 2.325 201 L HA 0.610 4.948 4.340 -0.002 0.000 0.278 201 L C -0.194 176.654 176.870 -0.036 0.000 1.023 201 L CA -0.994 53.761 54.840 -0.142 0.000 0.811 201 L CB 2.003 43.971 42.059 -0.151 0.000 1.249 201 L HN 0.791 nan 8.230 nan 0.000 0.431 202 S N 1.245 116.926 115.700 -0.032 0.000 2.456 202 S HA 0.625 5.094 4.470 -0.002 0.000 0.316 202 S C -0.447 174.145 174.600 -0.013 0.000 1.089 202 S CA -0.333 57.881 58.200 0.023 0.000 1.101 202 S CB 0.979 64.226 63.200 0.078 0.000 0.995 202 S HN 0.618 nan 8.310 nan 0.000 0.468 203 T N 4.827 119.370 114.554 -0.018 0.000 2.912 203 T HA 0.615 4.964 4.350 -0.002 0.000 0.288 203 T C -1.188 173.545 174.700 0.054 0.000 1.030 203 T CA -0.822 61.280 62.100 0.003 0.000 1.020 203 T CB 1.576 70.415 68.868 -0.048 0.000 1.056 203 T HN 0.768 nan 8.240 nan 0.000 0.480 204 Q N 0.275 120.132 119.800 0.095 0.000 2.289 204 Q HA 0.758 5.097 4.340 -0.002 0.000 0.270 204 Q C -1.656 174.411 176.000 0.111 0.000 1.038 204 Q CA -0.983 54.894 55.803 0.123 0.000 0.812 204 Q CB 1.929 30.757 28.738 0.149 0.000 1.300 204 Q HN 0.450 nan 8.270 nan 0.000 0.427 205 S N 0.778 116.530 115.700 0.086 0.000 2.526 205 S HA 0.899 5.368 4.470 -0.002 0.000 0.293 205 S C -1.279 173.346 174.600 0.042 0.000 1.092 205 S CA -0.701 57.495 58.200 -0.007 0.000 0.980 205 S CB 1.868 64.943 63.200 -0.209 0.000 1.048 205 S HN 0.777 nan 8.310 nan 0.000 0.483 206 A N 2.936 125.760 122.820 0.006 0.000 2.359 206 A HA 0.761 5.079 4.320 -0.002 0.000 0.303 206 A C -1.067 176.495 177.584 -0.036 0.000 1.066 206 A CA -0.644 51.404 52.037 0.017 0.000 0.730 206 A CB 0.633 19.665 19.000 0.053 0.000 1.211 206 A HN 0.762 nan 8.150 nan 0.000 0.439 207 L N 2.485 123.658 121.223 -0.084 0.000 2.317 207 L HA 0.742 5.081 4.340 -0.002 0.000 0.281 207 L C 0.499 177.353 176.870 -0.027 0.000 1.024 207 L CA -0.401 54.326 54.840 -0.189 0.000 0.810 207 L CB 1.749 43.438 42.059 -0.617 0.000 1.240 207 L HN 0.921 nan 8.230 nan 0.000 0.427 208 S N 1.842 117.612 115.700 0.118 0.000 2.776 208 S HA 0.705 5.174 4.470 -0.002 0.000 0.292 208 S C -1.218 173.504 174.600 0.204 0.000 1.187 208 S CA -1.115 57.214 58.200 0.214 0.000 0.834 208 S CB 2.679 65.941 63.200 0.103 0.000 1.199 208 S HN 0.388 nan 8.310 nan 0.000 0.514 209 K N 0.887 121.357 120.400 0.115 0.000 2.375 209 K HA 0.480 4.799 4.320 -0.002 0.000 0.249 209 K C -1.710 175.006 176.600 0.192 0.000 0.942 209 K CA -0.516 55.826 56.287 0.092 0.000 0.806 209 K CB 1.826 34.300 32.500 -0.044 0.000 1.227 209 K HN 0.812 nan 8.250 nan 0.000 0.430 210 D N 3.240 123.865 120.400 0.376 0.000 2.339 210 D HA 0.142 4.780 4.640 -0.002 0.000 0.241 210 D C -1.460 174.863 176.300 0.039 0.000 1.183 210 D CA -2.068 51.978 54.000 0.077 0.000 0.859 210 D CB 1.179 41.918 40.800 -0.102 0.000 1.067 210 D HN 0.090 nan 8.370 nan 0.000 0.484 211 P HA -0.050 nan 4.420 nan 0.000 0.230 211 P C 0.249 177.539 177.300 -0.017 0.000 1.158 211 P CA 0.493 63.600 63.100 0.012 0.000 0.769 211 P CB 0.450 32.154 31.700 0.007 0.000 0.807 212 N N -0.173 118.497 118.700 -0.049 0.000 2.236 212 N HA 0.021 4.760 4.740 -0.002 0.000 0.196 212 N C 0.244 175.693 175.510 -0.102 0.000 1.114 212 N CA 0.215 53.228 53.050 -0.062 0.000 0.859 212 N CB 0.298 38.749 38.487 -0.060 0.000 0.982 212 N HN 0.211 nan 8.380 nan 0.000 0.493 213 E N 1.208 121.305 120.200 -0.171 0.000 2.146 213 E HA 0.180 4.528 4.350 -0.002 0.000 0.282 213 E C 0.478 176.993 176.600 -0.141 0.000 0.989 213 E CA -0.219 56.016 56.400 -0.275 0.000 0.799 213 E CB 0.728 30.000 29.700 -0.714 0.000 1.088 213 E HN -0.254 nan 8.360 nan 0.000 0.397 214 K N 3.267 123.622 120.400 -0.074 0.000 2.361 214 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 214 K C 0.202 176.825 176.600 0.038 0.000 1.032 214 K CA 0.157 56.442 56.287 -0.004 0.000 1.048 214 K CB 0.191 32.686 32.500 -0.009 0.000 0.842 214 K HN 0.419 nan 8.250 nan 0.000 0.526 215 R N 1.463 121.982 120.500 0.033 0.000 2.615 215 R HA 0.061 4.400 4.340 -0.002 0.000 0.270 215 R C -0.010 176.427 176.300 0.229 0.000 1.081 215 R CA -0.444 55.716 56.100 0.100 0.000 1.154 215 R CB 0.282 30.628 30.300 0.077 0.000 1.063 215 R HN -0.075 nan 8.270 nan 0.000 0.519 216 D N 1.747 122.298 120.400 0.252 0.000 2.383 216 D HA 0.027 4.665 4.640 -0.002 0.000 0.252 216 D C -0.539 176.060 176.300 0.499 0.000 1.166 216 D CA 0.578 54.797 54.000 0.364 0.000 0.879 216 D CB 0.404 41.401 40.800 0.329 0.000 1.164 216 D HN 0.531 nan 8.370 nan 0.000 0.462 217 H N 1.459 120.567 119.070 0.064 0.000 2.948 217 H HA 0.501 5.056 4.556 -0.002 0.000 0.315 217 H C -1.644 173.065 175.328 -1.032 0.000 1.360 217 H CA -1.116 54.696 56.048 -0.393 0.000 1.125 217 H CB 0.842 30.493 29.762 -0.186 0.000 1.844 217 H HN 0.431 nan 8.280 nan 0.000 0.529 218 M N 2.112 121.123 119.600 -0.981 0.000 2.324 218 M HA 0.456 4.935 4.480 -0.002 0.000 0.288 218 M C -2.030 174.221 176.300 -0.081 0.000 1.097 218 M CA -0.803 54.138 55.300 -0.597 0.000 0.928 218 M CB 2.189 34.399 32.600 -0.651 0.000 1.648 218 M HN 0.392 nan 8.290 nan 0.000 0.460 219 V N 5.110 125.033 119.914 0.015 0.000 2.394 219 V HA 0.584 4.702 4.120 -0.002 0.000 0.282 219 V C -0.966 175.150 176.094 0.036 0.000 1.031 219 V CA -0.695 61.623 62.300 0.030 0.000 0.881 219 V CB 1.542 33.388 31.823 0.038 0.000 0.982 219 V HN 0.754 nan 8.190 nan 0.000 0.451 220 L N 6.302 127.544 121.223 0.031 0.000 2.381 220 L HA 0.738 5.077 4.340 -0.002 0.000 0.274 220 L C -1.187 175.651 176.870 -0.054 0.000 0.988 220 L CA -0.422 54.432 54.840 0.024 0.000 0.824 220 L CB 1.696 43.858 42.059 0.172 0.000 1.263 220 L HN 0.612 nan 8.230 nan 0.000 0.410 221 L N 4.572 125.743 121.223 -0.087 0.000 2.349 221 L HA 0.665 5.004 4.340 -0.002 0.000 0.278 221 L C -0.941 175.792 176.870 -0.228 0.000 0.996 221 L CA 0.142 54.879 54.840 -0.171 0.000 0.825 221 L CB 1.516 43.514 42.059 -0.103 0.000 1.243 221 L HN 0.811 nan 8.230 nan 0.000 0.412 222 E N 3.847 123.810 120.200 -0.396 0.000 2.293 222 E HA 0.557 4.905 4.350 -0.002 0.000 0.270 222 E C -1.910 174.332 176.600 -0.596 0.000 0.879 222 E CA -0.628 55.582 56.400 -0.316 0.000 0.756 222 E CB 1.511 31.107 29.700 -0.174 0.000 1.208 222 E HN 0.503 nan 8.360 nan 0.000 0.428 223 F N 2.298 122.249 119.950 0.001 0.000 2.518 223 F HA 0.489 5.015 4.527 -0.002 0.000 0.323 223 F C -0.721 175.079 175.800 -0.001 0.000 1.129 223 F CA -0.765 57.244 58.000 0.015 0.000 0.920 223 F CB 2.027 41.040 39.000 0.022 0.000 1.160 223 F HN 0.118 nan 8.300 nan 0.000 0.440 224 V N 2.095 122.102 119.914 0.154 0.000 2.577 224 V HA 0.651 4.769 4.120 -0.002 0.000 0.303 224 V C -0.645 175.462 176.094 0.021 0.000 1.042 224 V CA -0.607 61.723 62.300 0.050 0.000 0.872 224 V CB 2.201 34.020 31.823 -0.006 0.000 0.998 224 V HN 0.806 nan 8.190 nan 0.000 0.423 225 T N 3.386 117.916 114.554 -0.040 0.000 2.881 225 T HA 0.713 5.061 4.350 -0.002 0.000 0.290 225 T C 0.034 174.592 174.700 -0.236 0.000 1.000 225 T CA -0.306 61.729 62.100 -0.108 0.000 0.978 225 T CB 1.833 70.662 68.868 -0.064 0.000 0.997 225 T HN 0.979 nan 8.240 nan 0.000 0.443 226 A N 2.183 124.756 122.820 -0.412 0.000 2.371 226 A HA 0.862 5.180 4.320 -0.002 0.000 0.257 226 A C 0.340 177.647 177.584 -0.463 0.000 1.089 226 A CA -0.174 51.524 52.037 -0.565 0.000 0.794 226 A CB 0.047 18.308 19.000 -1.232 0.000 1.029 226 A HN 1.247 nan 8.150 nan 0.000 0.488 227 A N -0.068 122.415 122.820 -0.561 0.000 2.515 227 A HA 0.806 5.125 4.320 -0.002 0.000 0.299 227 A C 0.677 177.874 177.584 -0.646 0.000 1.179 227 A CA -0.017 51.666 52.037 -0.591 0.000 0.656 227 A CB 0.074 18.649 19.000 -0.708 0.000 1.306 227 A HN 2.620 nan 8.150 nan 0.000 0.459 228 G N -1.490 107.093 108.800 -0.361 0.000 2.194 228 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.236 228 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.236 228 G C 0.147 175.068 174.900 0.034 0.000 0.987 228 G CA 0.416 45.489 45.100 -0.045 0.000 0.635 228 G HN 1.022 nan 8.290 nan 0.000 0.520 229 I N 0.000 120.569 120.570 -0.002 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.330 61.300 0.049 0.000 1.566 229 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494