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 1yll_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELRILRAVDY PRXPWKNGAG STEEIARDGG DGLDGFGWRL SIADVGESGG DATA SEQUENCE FSGFAGYQRI ISVLEGGGXR LRVDGAESAP LRARQAFAFS GDSEVHCTLL DATA SEQUENCE DGAIRDFNLI YAPRRHRARL QWLRVEGELD WHGTASTLLL FAQQDGVAIS DATA SEQUENCE LQGQPRGQLA AHDCLCAEGL QGLQHWRLTA HEPAWVCAVE LDSLG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.659 176.600 0.099 0.000 1.382 3 E CA 0.000 56.447 56.400 0.079 0.000 0.976 3 E CB 0.000 29.735 29.700 0.059 0.000 0.812 4 L N 1.621 122.898 121.223 0.089 0.000 2.406 4 L HA 0.633 4.973 4.340 0.000 0.000 0.272 4 L C -1.314 175.610 176.870 0.091 0.000 0.980 4 L CA -0.271 54.634 54.840 0.108 0.000 0.831 4 L CB 1.526 43.654 42.059 0.115 0.000 1.253 4 L HN 0.579 nan 8.230 nan 0.000 0.406 5 R N 4.832 125.391 120.500 0.098 0.000 2.698 5 R HA 0.624 4.964 4.340 0.000 0.000 0.275 5 R C -1.635 174.721 176.300 0.092 0.000 1.001 5 R CA -0.678 55.474 56.100 0.086 0.000 0.896 5 R CB 2.171 32.522 30.300 0.085 0.000 1.218 5 R HN 0.671 nan 8.270 nan 0.000 0.462 6 I N 5.573 126.192 120.570 0.081 0.000 2.312 6 I HA 0.252 4.422 4.170 0.000 0.000 0.290 6 I C -0.255 175.921 176.117 0.098 0.000 1.008 6 I CA -0.738 60.611 61.300 0.083 0.000 1.226 6 I CB 1.429 39.463 38.000 0.058 0.000 1.371 6 I HN 0.415 nan 8.210 nan 0.000 0.468 7 L N 6.857 128.168 121.223 0.146 0.000 2.305 7 L HA 0.424 4.764 4.340 0.000 0.000 0.281 7 L C 0.152 177.124 176.870 0.169 0.000 1.085 7 L CA -0.726 54.239 54.840 0.209 0.000 0.813 7 L CB 0.343 42.599 42.059 0.329 0.000 1.157 7 L HN 0.460 nan 8.230 nan 0.000 0.436 8 R N 2.311 122.844 120.500 0.054 0.000 2.312 8 R HA 0.362 4.702 4.340 0.000 0.000 0.311 8 R C 0.722 176.715 176.300 -0.512 0.000 1.004 8 R CA -0.305 55.721 56.100 -0.123 0.000 0.902 8 R CB 1.496 31.746 30.300 -0.082 0.000 1.073 8 R HN 0.794 nan 8.270 nan 0.000 0.457 9 A N 3.144 125.558 122.820 -0.676 0.000 1.940 9 A HA -0.139 4.181 4.320 0.000 0.000 0.219 9 A C 1.873 179.078 177.584 -0.632 0.000 1.176 9 A CA 1.564 52.918 52.037 -1.138 0.000 0.631 9 A CB -0.395 18.383 19.000 -0.370 0.000 0.814 9 A HN 0.463 nan 8.150 nan 0.000 0.446 10 V N 0.607 120.335 119.914 -0.310 0.000 2.688 10 V HA -0.208 3.912 4.120 0.000 0.000 0.256 10 V C 1.271 177.295 176.094 -0.116 0.000 1.084 10 V CA 2.117 64.322 62.300 -0.158 0.000 1.103 10 V CB -0.689 31.075 31.823 -0.099 0.000 0.688 10 V HN 0.506 nan 8.190 nan 0.000 0.480 11 D N -2.138 118.172 120.400 -0.150 0.000 2.349 11 D HA 0.097 4.737 4.640 0.000 0.000 0.214 11 D C 0.530 176.905 176.300 0.125 0.000 1.063 11 D CA -0.068 53.925 54.000 -0.011 0.000 0.847 11 D CB -0.006 40.810 40.800 0.026 0.000 0.933 11 D HN 0.472 nan 8.370 nan 0.000 0.513 12 Y N 2.395 122.734 120.300 0.065 0.000 2.511 12 Y HA 0.103 4.653 4.550 0.000 0.000 0.332 12 Y C -1.316 174.615 175.900 0.051 0.000 1.177 12 Y CA -1.810 56.330 58.100 0.066 0.000 1.422 12 Y CB 0.261 38.776 38.460 0.091 0.000 1.271 12 Y HN -0.075 nan 8.280 nan 0.000 0.550 13 P HA 0.247 nan 4.420 nan 0.000 0.276 13 P C -0.903 176.465 177.300 0.114 0.000 1.252 13 P CA -0.452 62.721 63.100 0.122 0.000 0.802 13 P CB 1.806 33.556 31.700 0.084 0.000 1.035 17 W N 2.300 123.610 121.300 0.017 0.000 2.190 17 W HA 0.238 4.898 4.660 -0.000 0.000 0.330 17 W C 1.440 177.970 176.519 0.018 0.000 1.299 17 W CA -0.764 56.590 57.345 0.016 0.000 1.215 17 W CB 0.270 29.743 29.460 0.022 0.000 1.147 17 W HN 0.491 nan 8.180 nan 0.000 0.563 18 K N 1.321 121.859 120.400 0.229 0.000 2.360 18 K HA -0.237 4.083 4.320 0.000 0.000 0.201 18 K C 1.101 177.781 176.600 0.133 0.000 1.046 18 K CA 1.709 58.077 56.287 0.134 0.000 0.940 18 K CB -0.058 32.488 32.500 0.077 0.000 0.748 18 K HN 0.465 nan 8.250 nan 0.000 0.465 19 N N -0.971 117.842 118.700 0.189 0.000 2.280 19 N HA 0.044 4.784 4.740 0.000 0.000 0.192 19 N C 0.978 176.589 175.510 0.169 0.000 1.109 19 N CA 0.501 53.651 53.050 0.165 0.000 0.855 19 N CB 0.648 39.243 38.487 0.181 0.000 0.974 19 N HN 0.093 nan 8.380 nan 0.000 0.482 20 G N -0.721 108.185 108.800 0.177 0.000 2.168 20 G HA2 -0.338 3.623 3.960 0.000 0.000 0.263 20 G HA3 -0.338 3.623 3.960 0.000 0.000 0.263 20 G C 0.917 175.858 174.900 0.069 0.000 0.977 20 G CA 0.394 45.552 45.100 0.097 0.000 0.659 20 G HN 0.798 nan 8.290 nan 0.000 0.533 21 A N -0.606 122.319 122.820 0.176 0.000 2.251 21 A HA 0.665 4.985 4.320 0.000 0.000 0.209 21 A C 1.562 179.038 177.584 -0.180 0.000 1.187 21 A CA 1.593 53.711 52.037 0.134 0.000 0.823 21 A CB -0.009 19.193 19.000 0.336 0.000 0.846 21 A HN 2.212 nan 8.150 nan 0.000 0.486 22 G N -1.817 106.647 108.800 -0.560 0.000 2.341 22 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 22 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 22 G C -0.850 173.104 174.900 -1.578 0.000 1.274 22 G CA 0.254 44.513 45.100 -1.402 0.000 0.853 22 G HN 1.177 nan 8.290 nan 0.000 0.493 23 S N -1.825 112.975 115.700 -1.501 0.000 2.588 23 S HA 0.840 5.310 4.470 0.000 0.000 0.269 23 S C -1.132 173.342 174.600 -0.210 0.000 1.157 23 S CA -0.478 57.300 58.200 -0.703 0.000 0.824 23 S CB 1.908 64.934 63.200 -0.291 0.000 1.126 23 S HN 1.048 nan 8.310 nan 0.000 0.464 24 T N 1.451 116.082 114.554 0.128 0.000 2.861 24 T HA 0.525 4.876 4.350 0.000 0.000 0.287 24 T C -1.345 173.409 174.700 0.090 0.000 1.003 24 T CA -0.623 61.587 62.100 0.184 0.000 0.977 24 T CB 1.531 70.575 68.868 0.293 0.000 0.996 24 T HN 0.672 nan 8.240 nan 0.000 0.448 25 E N 2.131 122.363 120.200 0.054 0.000 2.102 25 E HA 0.192 4.542 4.350 0.000 0.000 0.263 25 E C -0.497 176.055 176.600 -0.081 0.000 0.894 25 E CA -0.420 56.008 56.400 0.046 0.000 0.746 25 E CB 1.585 31.373 29.700 0.147 0.000 1.129 25 E HN 0.566 nan 8.360 nan 0.000 0.416 26 E N 4.004 124.147 120.200 -0.095 0.000 2.257 26 E HA 0.062 4.412 4.350 0.000 0.000 0.278 26 E C 0.397 176.814 176.600 -0.306 0.000 1.049 26 E CA -0.027 56.260 56.400 -0.190 0.000 0.876 26 E CB 0.630 30.245 29.700 -0.141 0.000 1.035 26 E HN 0.569 nan 8.360 nan 0.000 0.419 27 I N 3.300 123.618 120.570 -0.418 0.000 2.429 27 I HA 0.135 4.305 4.170 0.000 0.000 0.247 27 I C 0.791 176.791 176.117 -0.196 0.000 1.099 27 I CA 0.568 61.539 61.300 -0.548 0.000 1.422 27 I CB 0.144 37.863 38.000 -0.468 0.000 1.112 27 I HN 0.529 nan 8.210 nan 0.000 0.430 28 A N 0.669 123.419 122.820 -0.117 0.000 2.586 28 A HA 0.755 5.076 4.320 0.000 0.000 0.291 28 A C -1.120 176.403 177.584 -0.101 0.000 1.062 28 A CA -0.704 51.325 52.037 -0.013 0.000 0.666 28 A CB 1.303 20.409 19.000 0.178 0.000 1.281 28 A HN 0.264 nan 8.150 nan 0.000 0.421 29 R N -0.042 120.253 120.500 -0.342 0.000 2.739 29 R HA 0.595 4.935 4.340 0.000 0.000 0.271 29 R C -0.429 175.167 176.300 -1.174 0.000 1.010 29 R CA -0.130 55.476 56.100 -0.824 0.000 0.897 29 R CB 1.072 31.052 30.300 -0.534 0.000 1.236 29 R HN 0.570 nan 8.270 nan 0.000 0.466 30 D N 0.032 119.399 120.400 -1.721 0.000 2.149 30 D HA 0.065 4.705 4.640 0.000 0.000 0.201 30 D C 0.678 176.725 176.300 -0.423 0.000 0.972 30 D CA 1.501 54.856 54.000 -1.075 0.000 0.835 30 D CB 0.088 40.290 40.800 -0.997 0.000 0.966 30 D HN 0.752 nan 8.370 nan 0.000 0.476 31 G N -1.905 106.701 108.800 -0.323 0.000 2.323 31 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 31 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 31 G C -0.258 174.617 174.900 -0.041 0.000 1.278 31 G CA 0.242 45.263 45.100 -0.131 0.000 0.860 31 G HN 0.901 nan 8.290 nan 0.000 0.504 32 G N -0.990 107.807 108.800 -0.004 0.000 2.758 32 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 32 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 32 G C -1.003 173.926 174.900 0.049 0.000 1.389 32 G CA 0.145 45.264 45.100 0.032 0.000 0.845 32 G HN 0.915 nan 8.290 nan 0.000 0.572 33 D N 0.674 121.102 120.400 0.047 0.000 2.198 33 D HA 0.650 5.290 4.640 0.000 0.000 0.247 33 D C 1.025 177.367 176.300 0.070 0.000 1.010 33 D CA 1.206 55.236 54.000 0.049 0.000 0.880 33 D CB 1.380 42.196 40.800 0.026 0.000 1.209 33 D HN 1.843 nan 8.370 nan 0.000 0.451 34 G N 0.257 109.102 108.800 0.076 0.000 2.804 34 G HA2 -0.248 3.712 3.960 0.000 0.000 0.230 34 G HA3 -0.248 3.712 3.960 0.000 0.000 0.230 34 G C 0.444 175.444 174.900 0.167 0.000 1.386 34 G CA -0.445 44.705 45.100 0.083 0.000 0.875 34 G HN 0.508 nan 8.290 nan 0.000 0.557 35 L N 0.822 122.124 121.223 0.133 0.000 2.627 35 L HA 0.217 4.557 4.340 0.000 0.000 0.233 35 L C 1.597 178.502 176.870 0.059 0.000 1.144 35 L CA 1.133 56.121 54.840 0.246 0.000 0.892 35 L CB -0.206 41.911 42.059 0.097 0.000 1.039 35 L HN 0.713 nan 8.230 nan 0.000 0.442 36 D N -2.275 118.105 120.400 -0.032 0.000 2.527 36 D HA 0.035 4.675 4.640 0.000 0.000 0.224 36 D C 1.325 177.574 176.300 -0.085 0.000 1.217 36 D CA 0.251 54.219 54.000 -0.053 0.000 0.819 36 D CB 0.193 40.978 40.800 -0.026 0.000 1.061 36 D HN 0.007 nan 8.370 nan 0.000 0.515 37 G N 0.150 108.900 108.800 -0.083 0.000 3.192 37 G HA2 0.306 4.266 3.960 0.000 0.000 0.239 37 G HA3 0.306 4.266 3.960 0.000 0.000 0.239 37 G C 0.166 175.070 174.900 0.008 0.000 1.084 37 G CA -0.498 44.582 45.100 -0.032 0.000 0.784 37 G HN 0.257 nan 8.290 nan 0.000 0.540 38 F N -0.878 119.138 119.950 0.111 0.000 2.380 38 F HA 0.757 5.284 4.527 0.000 0.000 0.319 38 F C 1.204 177.097 175.800 0.155 0.000 1.113 38 F CA -1.253 56.764 58.000 0.028 0.000 1.056 38 F CB 1.017 39.959 39.000 -0.098 0.000 1.289 38 F HN -0.119 nan 8.300 nan 0.000 0.515 39 G N -0.164 108.836 108.800 0.333 0.000 2.510 39 G HA2 0.110 4.070 3.960 0.000 0.000 0.212 39 G HA3 0.110 4.070 3.960 0.000 0.000 0.212 39 G C -0.423 174.827 174.900 0.584 0.000 1.151 39 G CA 0.173 45.533 45.100 0.433 0.000 0.817 39 G HN 0.828 nan 8.290 nan 0.000 0.534 40 W N -1.125 120.395 121.300 0.367 0.000 3.213 40 W HA 0.794 5.454 4.660 0.000 0.000 0.318 40 W C -1.406 174.975 176.519 -0.230 0.000 1.248 40 W CA -1.386 56.043 57.345 0.139 0.000 1.187 40 W CB 1.020 30.384 29.460 -0.159 0.000 1.403 40 W HN -0.021 nan 8.180 nan 0.000 0.556 41 R N 2.497 122.924 120.500 -0.122 0.000 2.584 41 R HA 0.625 4.965 4.340 0.000 0.000 0.276 41 R C -2.079 174.050 176.300 -0.284 0.000 1.046 41 R CA -0.743 55.045 56.100 -0.520 0.000 0.906 41 R CB 2.522 31.920 30.300 -1.504 0.000 1.215 41 R HN 0.682 nan 8.270 nan 0.000 0.449 42 L N 3.523 124.621 121.223 -0.208 0.000 2.346 42 L HA 0.651 4.991 4.340 0.000 0.000 0.276 42 L C -0.951 175.687 176.870 -0.387 0.000 1.006 42 L CA -0.298 54.335 54.840 -0.345 0.000 0.817 42 L CB 2.006 43.922 42.059 -0.237 0.000 1.272 42 L HN 1.019 nan 8.230 nan 0.000 0.421 43 S N 3.645 119.056 115.700 -0.481 0.000 2.615 43 S HA 0.654 5.124 4.470 0.000 0.000 0.269 43 S C -1.058 173.359 174.600 -0.304 0.000 1.161 43 S CA -0.839 57.150 58.200 -0.352 0.000 0.817 43 S CB 1.982 65.016 63.200 -0.276 0.000 1.131 43 S HN 0.414 nan 8.310 nan 0.000 0.467 44 I N 1.079 121.560 120.570 -0.147 0.000 2.433 44 I HA 0.743 4.913 4.170 0.000 0.000 0.292 44 I C -0.009 176.117 176.117 0.015 0.000 1.001 44 I CA -0.734 60.546 61.300 -0.034 0.000 1.119 44 I CB 1.854 39.895 38.000 0.068 0.000 1.289 44 I HN 0.987 nan 8.210 nan 0.000 0.438 45 A N 4.231 127.076 122.820 0.042 0.000 2.380 45 A HA 0.747 5.067 4.320 0.000 0.000 0.315 45 A C -1.462 176.136 177.584 0.024 0.000 1.101 45 A CA -0.618 51.466 52.037 0.077 0.000 0.771 45 A CB 1.252 20.376 19.000 0.205 0.000 1.287 45 A HN 0.603 nan 8.150 nan 0.000 0.436 46 D N 0.504 120.839 120.400 -0.109 0.000 2.217 46 D HA 0.521 5.161 4.640 0.000 0.000 0.243 46 D C -0.905 175.201 176.300 -0.323 0.000 1.054 46 D CA 0.108 54.015 54.000 -0.156 0.000 0.838 46 D CB 1.794 42.489 40.800 -0.175 0.000 1.162 46 D HN 0.154 nan 8.370 nan 0.000 0.472 47 V N 2.170 121.998 119.914 -0.143 0.000 2.376 47 V HA 0.497 4.617 4.120 0.000 0.000 0.287 47 V C 1.177 177.230 176.094 -0.068 0.000 1.015 47 V CA -0.563 61.677 62.300 -0.099 0.000 0.834 47 V CB 1.619 33.560 31.823 0.197 0.000 1.001 47 V HN 0.759 nan 8.190 nan 0.000 0.428 48 G N 3.693 112.421 108.800 -0.121 0.000 2.796 48 G HA2 0.224 4.184 3.960 0.000 0.000 0.210 48 G HA3 0.224 4.184 3.960 0.000 0.000 0.210 48 G C 0.318 175.212 174.900 -0.009 0.000 1.146 48 G CA 0.147 45.209 45.100 -0.064 0.000 0.779 48 G HN 0.611 nan 8.290 nan 0.000 0.535 49 E N -0.228 119.990 120.200 0.030 0.000 2.383 49 E HA 0.390 4.740 4.350 0.000 0.000 0.275 49 E C -1.030 175.614 176.600 0.073 0.000 0.918 49 E CA -0.647 55.784 56.400 0.052 0.000 0.764 49 E CB 1.964 31.701 29.700 0.062 0.000 1.252 49 E HN 0.010 nan 8.360 nan 0.000 0.449 50 S N 0.481 116.202 115.700 0.034 0.000 2.562 50 S HA 0.601 5.071 4.470 0.000 0.000 0.281 50 S C 0.124 174.709 174.600 -0.026 0.000 1.333 50 S CA 0.172 58.351 58.200 -0.036 0.000 1.052 50 S CB 0.987 64.188 63.200 0.000 0.000 0.884 50 S HN 0.667 nan 8.310 nan 0.000 0.506 51 G N 0.494 109.155 108.800 -0.233 0.000 2.328 51 G HA2 0.511 4.471 3.960 0.000 0.000 0.295 51 G HA3 0.511 4.471 3.960 0.000 0.000 0.295 51 G C -0.490 174.257 174.900 -0.254 0.000 1.413 51 G CA -0.428 44.616 45.100 -0.094 0.000 0.817 51 G HN 0.882 nan 8.290 nan 0.000 0.546 52 G N -1.125 107.678 108.800 0.005 0.000 2.569 52 G HA2 0.522 4.482 3.960 0.000 0.000 0.249 52 G HA3 0.522 4.482 3.960 0.000 0.000 0.249 52 G C -0.475 174.503 174.900 0.130 0.000 1.216 52 G CA -0.470 44.633 45.100 0.005 0.000 0.845 52 G HN 0.470 nan 8.290 nan 0.000 0.568 53 F N 0.441 120.352 119.950 -0.065 0.000 2.421 53 F HA 0.267 4.795 4.527 0.000 0.000 0.337 53 F C 1.004 176.770 175.800 -0.056 0.000 1.105 53 F CA -1.009 56.937 58.000 -0.091 0.000 1.049 53 F CB 1.954 40.951 39.000 -0.005 0.000 1.139 53 F HN 0.305 nan 8.300 nan 0.000 0.479 54 S N 1.575 117.295 115.700 0.033 0.000 2.579 54 S HA 0.240 4.710 4.470 0.000 0.000 0.275 54 S C 0.430 175.041 174.600 0.018 0.000 1.345 54 S CA -0.615 57.550 58.200 -0.058 0.000 1.031 54 S CB 1.218 64.276 63.200 -0.237 0.000 0.892 54 S HN 0.782 nan 8.310 nan 0.000 0.529 55 G N 0.189 108.969 108.800 -0.034 0.000 2.476 55 G HA2 0.544 4.504 3.960 0.000 0.000 0.269 55 G HA3 0.544 4.504 3.960 0.000 0.000 0.269 55 G C -1.069 173.762 174.900 -0.115 0.000 1.195 55 G CA -0.442 44.684 45.100 0.043 0.000 0.843 55 G HN 0.559 nan 8.290 nan 0.000 0.545 56 F N 1.329 121.316 119.950 0.061 0.000 2.660 56 F HA 0.457 4.984 4.527 0.000 0.000 0.352 56 F C 0.887 176.806 175.800 0.197 0.000 1.257 56 F CA -0.777 57.279 58.000 0.093 0.000 1.200 56 F CB 1.077 40.068 39.000 -0.015 0.000 1.473 56 F HN 0.652 nan 8.300 nan 0.000 0.561 57 A N 0.984 123.924 122.820 0.200 0.000 2.566 57 A HA 0.383 4.703 4.320 0.000 0.000 0.245 57 A C 1.481 179.086 177.584 0.035 0.000 1.056 57 A CA 1.183 53.279 52.037 0.099 0.000 0.757 57 A CB -0.508 18.503 19.000 0.018 0.000 0.979 57 A HN 1.535 nan 8.150 nan 0.000 0.508 58 G N 1.062 109.838 108.800 -0.039 0.000 2.199 58 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 58 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 58 G C 0.059 174.792 174.900 -0.278 0.000 0.982 58 G CA 0.754 45.739 45.100 -0.191 0.000 0.632 58 G HN 0.856 nan 8.290 nan 0.000 0.529 59 Y N 0.184 120.434 120.300 -0.084 0.000 2.376 59 Y HA 0.662 5.212 4.550 0.000 0.000 0.325 59 Y C 0.583 176.328 175.900 -0.260 0.000 1.199 59 Y CA -0.692 57.314 58.100 -0.157 0.000 1.206 59 Y CB 1.354 39.764 38.460 -0.082 0.000 1.229 59 Y HN 0.174 nan 8.280 nan 0.000 0.480 60 Q N 2.531 122.160 119.800 -0.285 0.000 2.241 60 Q HA 0.466 4.806 4.340 0.000 0.000 0.254 60 Q C -1.293 174.440 176.000 -0.445 0.000 0.917 60 Q CA -0.497 55.031 55.803 -0.458 0.000 0.919 60 Q CB 0.889 29.146 28.738 -0.801 0.000 1.237 60 Q HN 0.631 nan 8.270 nan 0.000 0.434 61 R N 3.476 123.680 120.500 -0.494 0.000 2.740 61 R HA 0.659 4.999 4.340 0.000 0.000 0.282 61 R C -0.709 175.342 176.300 -0.415 0.000 0.969 61 R CA -0.778 54.981 56.100 -0.569 0.000 0.918 61 R CB 1.601 31.256 30.300 -1.075 0.000 1.175 61 R HN 0.655 nan 8.270 nan 0.000 0.464 62 I N 3.543 123.984 120.570 -0.214 0.000 2.478 62 I HA 0.425 4.595 4.170 0.000 0.000 0.287 62 I C -0.748 175.384 176.117 0.024 0.000 1.042 62 I CA -0.701 60.575 61.300 -0.039 0.000 1.067 62 I CB 2.090 40.092 38.000 0.003 0.000 1.233 62 I HN 0.495 nan 8.210 nan 0.000 0.431 63 I N 4.491 125.202 120.570 0.235 0.000 2.646 63 I HA 0.564 4.734 4.170 0.000 0.000 0.299 63 I C -0.724 175.584 176.117 0.319 0.000 1.036 63 I CA 0.001 61.460 61.300 0.264 0.000 1.074 63 I CB 1.974 40.238 38.000 0.440 0.000 1.258 63 I HN 0.504 nan 8.210 nan 0.000 0.430 64 S N 4.828 120.713 115.700 0.308 0.000 2.571 64 S HA 0.443 4.913 4.470 0.000 0.000 0.284 64 S C -0.854 173.865 174.600 0.199 0.000 1.128 64 S CA -0.533 57.855 58.200 0.314 0.000 0.970 64 S CB 1.977 65.536 63.200 0.599 0.000 1.039 64 S HN 0.385 nan 8.310 nan 0.000 0.485 65 V N 4.381 124.335 119.914 0.067 0.000 2.715 65 V HA 0.198 4.318 4.120 0.000 0.000 0.299 65 V C 0.793 176.855 176.094 -0.053 0.000 1.054 65 V CA 0.292 62.604 62.300 0.019 0.000 1.077 65 V CB 0.743 32.546 31.823 -0.034 0.000 0.972 65 V HN 0.869 nan 8.190 nan 0.000 0.484 66 L N 2.690 123.916 121.223 0.006 0.000 2.435 66 L HA 0.375 4.715 4.340 0.000 0.000 0.195 66 L C 0.613 177.481 176.870 -0.003 0.000 1.072 66 L CA 0.502 55.340 54.840 -0.004 0.000 0.833 66 L CB 0.290 42.422 42.059 0.122 0.000 1.081 66 L HN 0.623 nan 8.230 nan 0.000 0.485 67 E N -0.977 119.246 120.200 0.038 0.000 2.317 67 E HA 0.584 4.934 4.350 0.000 0.000 0.270 67 E C -0.685 175.923 176.600 0.013 0.000 0.885 67 E CA -0.297 56.123 56.400 0.032 0.000 0.760 67 E CB 2.468 32.216 29.700 0.080 0.000 1.227 67 E HN 0.147 nan 8.360 nan 0.000 0.434 68 G N 0.005 108.803 108.800 -0.002 0.000 2.541 68 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 68 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 68 G C 0.547 175.434 174.900 -0.022 0.000 1.286 68 G CA -0.437 44.659 45.100 -0.006 0.000 0.894 68 G HN 0.714 nan 8.290 nan 0.000 0.575 69 G N -0.548 108.240 108.800 -0.020 0.000 2.448 69 G HA2 0.544 4.504 3.960 0.000 0.000 0.219 69 G HA3 0.544 4.504 3.960 0.000 0.000 0.219 69 G C 1.531 176.408 174.900 -0.038 0.000 1.127 69 G CA 2.003 47.086 45.100 -0.029 0.000 0.766 69 G HN 2.658 nan 8.290 nan 0.000 0.552 73 L N 4.379 125.380 121.223 -0.370 0.000 2.282 73 L HA 0.560 4.900 4.340 0.000 0.000 0.288 73 L C 0.259 176.976 176.870 -0.254 0.000 1.033 73 L CA -0.763 53.840 54.840 -0.396 0.000 0.807 73 L CB 1.629 43.355 42.059 -0.555 0.000 1.209 73 L HN 0.478 nan 8.230 nan 0.000 0.423 74 R N 3.009 123.408 120.500 -0.168 0.000 2.215 74 R HA 0.513 4.853 4.340 0.000 0.000 0.336 74 R C -1.416 174.842 176.300 -0.069 0.000 0.996 74 R CA -0.466 55.588 56.100 -0.078 0.000 0.847 74 R CB 1.095 31.377 30.300 -0.029 0.000 1.127 74 R HN 0.415 nan 8.270 nan 0.000 0.465 75 V N 5.348 125.250 119.914 -0.019 0.000 2.334 75 V HA 0.149 4.269 4.120 0.000 0.000 0.281 75 V C -0.244 175.876 176.094 0.043 0.000 1.016 75 V CA -0.681 61.632 62.300 0.021 0.000 0.832 75 V CB 1.463 33.346 31.823 0.101 0.000 0.999 75 V HN 0.936 nan 8.190 nan 0.000 0.439 76 D N 4.522 124.946 120.400 0.039 0.000 2.708 76 D HA -0.212 4.428 4.640 0.000 0.000 0.236 76 D C 1.368 177.680 176.300 0.021 0.000 1.146 76 D CA 1.687 55.708 54.000 0.036 0.000 0.662 76 D CB -1.028 39.801 40.800 0.048 0.000 1.059 76 D HN 1.378 nan 8.370 nan 0.000 0.428 77 G N -1.331 107.473 108.800 0.007 0.000 2.225 77 G HA2 -0.178 3.782 3.960 0.000 0.000 0.254 77 G HA3 -0.178 3.782 3.960 0.000 0.000 0.254 77 G C 0.426 175.325 174.900 -0.002 0.000 0.988 77 G CA 0.565 45.662 45.100 -0.004 0.000 0.625 77 G HN 1.257 nan 8.290 nan 0.000 0.527 78 A N 0.771 123.599 122.820 0.013 0.000 2.260 78 A HA 0.641 4.961 4.320 0.000 0.000 0.308 78 A C 0.294 177.883 177.584 0.008 0.000 1.254 78 A CA -0.319 51.730 52.037 0.019 0.000 0.874 78 A CB 0.477 19.503 19.000 0.044 0.000 1.153 78 A HN 0.270 nan 8.150 nan 0.000 0.527 79 E N 2.011 122.204 120.200 -0.012 0.000 2.316 79 E HA 0.243 4.593 4.350 0.000 0.000 0.275 79 E C 0.594 177.169 176.600 -0.040 0.000 1.029 79 E CA 0.104 56.480 56.400 -0.040 0.000 0.871 79 E CB 1.291 30.966 29.700 -0.042 0.000 1.022 79 E HN 0.747 nan 8.360 nan 0.000 0.418 80 S N 1.381 117.018 115.700 -0.104 0.000 2.655 80 S HA 0.552 5.022 4.470 0.000 0.000 0.265 80 S C 0.356 174.890 174.600 -0.111 0.000 1.240 80 S CA -0.714 57.411 58.200 -0.125 0.000 0.986 80 S CB 1.171 64.110 63.200 -0.435 0.000 0.985 80 S HN 0.554 nan 8.310 nan 0.000 0.562 81 A N 1.404 124.177 122.820 -0.079 0.000 2.346 81 A HA 0.579 4.899 4.320 0.000 0.000 0.252 81 A C -2.219 175.300 177.584 -0.109 0.000 1.089 81 A CA -1.727 50.273 52.037 -0.061 0.000 0.797 81 A CB -0.891 18.097 19.000 -0.019 0.000 1.047 81 A HN 0.776 nan 8.150 nan 0.000 0.494 82 P HA 0.141 nan 4.420 nan 0.000 0.264 82 P C -1.064 176.173 177.300 -0.105 0.000 1.193 82 P CA 0.586 63.629 63.100 -0.095 0.000 0.763 82 P CB 0.281 31.942 31.700 -0.066 0.000 0.810 83 L N 4.492 125.637 121.223 -0.130 0.000 2.280 83 L HA 0.423 4.763 4.340 0.000 0.000 0.287 83 L C 1.204 178.018 176.870 -0.093 0.000 1.023 83 L CA -0.488 54.281 54.840 -0.117 0.000 0.819 83 L CB 1.124 43.086 42.059 -0.161 0.000 1.212 83 L HN 0.318 nan 8.230 nan 0.000 0.420 84 R N 1.710 122.152 120.500 -0.097 0.000 2.843 84 R HA 0.695 5.035 4.340 0.000 0.000 0.232 84 R C -0.093 176.105 176.300 -0.169 0.000 1.305 84 R CA -0.991 55.040 56.100 -0.114 0.000 1.096 84 R CB 1.084 31.318 30.300 -0.111 0.000 1.455 84 R HN 0.670 nan 8.270 nan 0.000 0.520 85 A N 1.241 123.936 122.820 -0.209 0.000 2.591 85 A HA -0.069 4.251 4.320 0.000 0.000 0.244 85 A C 0.141 177.397 177.584 -0.548 0.000 1.031 85 A CA 0.605 52.438 52.037 -0.339 0.000 0.767 85 A CB -0.337 18.461 19.000 -0.336 0.000 0.942 85 A HN 0.861 nan 8.150 nan 0.000 0.514 86 R N 0.232 120.276 120.500 -0.759 0.000 3.770 86 R HA -0.178 4.162 4.340 0.000 0.000 0.305 86 R C -0.618 175.272 176.300 -0.683 0.000 1.184 86 R CA 1.481 56.817 56.100 -1.273 0.000 0.823 86 R CB -1.892 27.305 30.300 -1.839 0.000 1.285 86 R HN 0.902 nan 8.270 nan 0.000 0.499 87 Q N 0.495 120.122 119.800 -0.288 0.000 2.466 87 Q HA 0.531 4.871 4.340 0.000 0.000 0.242 87 Q C -0.064 175.999 176.000 0.106 0.000 1.046 87 Q CA -0.130 55.632 55.803 -0.067 0.000 0.841 87 Q CB 1.743 30.448 28.738 -0.055 0.000 1.193 87 Q HN 0.331 nan 8.270 nan 0.000 0.508 88 A N 2.627 125.580 122.820 0.222 0.000 2.498 88 A HA 0.354 4.674 4.320 0.000 0.000 0.239 88 A C -0.836 176.943 177.584 0.326 0.000 1.068 88 A CA 0.228 52.454 52.037 0.315 0.000 0.766 88 A CB 0.133 19.329 19.000 0.326 0.000 1.003 88 A HN 0.668 nan 8.150 nan 0.000 0.497 89 F N 1.808 121.860 119.950 0.171 0.000 2.557 89 F HA 0.592 5.120 4.527 0.000 0.000 0.316 89 F C 0.019 175.966 175.800 0.245 0.000 1.141 89 F CA -0.416 57.692 58.000 0.181 0.000 0.922 89 F CB 1.450 40.552 39.000 0.170 0.000 1.194 89 F HN 0.768 nan 8.300 nan 0.000 0.443 90 A N 6.309 128.924 122.820 -0.341 0.000 2.312 90 A HA 0.835 5.155 4.320 0.000 0.000 0.326 90 A C -1.469 175.943 177.584 -0.287 0.000 1.172 90 A CA -0.364 51.536 52.037 -0.227 0.000 0.821 90 A CB 0.372 19.280 19.000 -0.153 0.000 1.166 90 A HN 0.959 nan 8.150 nan 0.000 0.493 91 F N 0.140 119.956 119.950 -0.223 0.000 2.693 91 F HA 0.710 5.237 4.527 0.000 0.000 0.309 91 F C -0.279 175.499 175.800 -0.037 0.000 1.129 91 F CA -0.785 57.139 58.000 -0.125 0.000 0.948 91 F CB 1.095 40.106 39.000 0.019 0.000 1.315 91 F HN 0.474 nan 8.300 nan 0.000 0.447 92 S N 0.299 116.054 115.700 0.090 0.000 2.565 92 S HA 0.448 4.918 4.470 0.000 0.000 0.274 92 S C 1.140 175.797 174.600 0.094 0.000 1.309 92 S CA 0.106 58.309 58.200 0.006 0.000 1.043 92 S CB 0.946 64.174 63.200 0.046 0.000 0.939 92 S HN 1.206 nan 8.310 nan 0.000 0.504 93 G N 2.527 111.343 108.800 0.026 0.000 2.559 93 G HA2 -0.067 3.893 3.960 0.000 0.000 0.216 93 G HA3 -0.067 3.893 3.960 0.000 0.000 0.216 93 G C 0.760 175.771 174.900 0.184 0.000 1.126 93 G CA 0.241 45.440 45.100 0.164 0.000 0.778 93 G HN 0.774 nan 8.290 nan 0.000 0.543 94 D N 0.134 120.608 120.400 0.123 0.000 2.348 94 D HA 0.081 4.721 4.640 0.000 0.000 0.211 94 D C 1.061 177.427 176.300 0.111 0.000 0.998 94 D CA 0.221 54.276 54.000 0.093 0.000 0.873 94 D CB 0.396 41.224 40.800 0.047 0.000 0.925 94 D HN 0.112 nan 8.370 nan 0.000 0.524 95 S N 0.473 116.271 115.700 0.164 0.000 2.603 95 S HA 0.086 4.556 4.470 0.000 0.000 0.268 95 S C 0.276 174.968 174.600 0.154 0.000 1.317 95 S CA -0.477 57.819 58.200 0.160 0.000 1.012 95 S CB 1.996 65.322 63.200 0.210 0.000 0.926 95 S HN 0.101 nan 8.310 nan 0.000 0.539 96 E N 1.409 121.670 120.200 0.101 0.000 2.259 96 E HA 0.424 4.774 4.350 0.000 0.000 0.281 96 E C -1.500 175.137 176.600 0.063 0.000 1.027 96 E CA -0.383 56.064 56.400 0.079 0.000 0.838 96 E CB 0.653 30.382 29.700 0.049 0.000 1.066 96 E HN 0.290 nan 8.360 nan 0.000 0.401 97 V N 5.071 125.016 119.914 0.051 0.000 2.638 97 V HA 0.216 4.336 4.120 0.000 0.000 0.306 97 V C -0.563 175.460 176.094 -0.118 0.000 1.052 97 V CA -0.866 61.400 62.300 -0.057 0.000 0.885 97 V CB 1.716 33.478 31.823 -0.103 0.000 0.999 97 V HN 0.685 nan 8.190 nan 0.000 0.424 98 H N 3.593 122.502 119.070 -0.268 0.000 2.489 98 H HA 0.473 5.029 4.556 0.000 0.000 0.343 98 H C -1.170 173.887 175.328 -0.452 0.000 1.086 98 H CA -0.362 55.505 56.048 -0.301 0.000 1.198 98 H CB 1.887 31.546 29.762 -0.173 0.000 1.490 98 H HN 0.813 nan 8.280 nan 0.000 0.504 99 C N 5.305 123.924 119.300 -1.135 0.000 2.303 99 C HA 0.513 4.973 4.460 0.000 0.000 0.326 99 C C -0.114 174.493 174.990 -0.638 0.000 1.285 99 C CA -0.089 58.404 59.018 -0.874 0.000 1.675 99 C CB -0.253 26.849 27.740 -1.064 0.000 2.289 99 C HN 0.858 nan 8.230 nan 0.000 0.512 100 T N 7.662 122.042 114.554 -0.290 0.000 2.758 100 T HA 0.387 4.737 4.350 0.000 0.000 0.285 100 T C -0.172 174.475 174.700 -0.089 0.000 0.981 100 T CA -0.132 61.908 62.100 -0.101 0.000 0.965 100 T CB 0.647 69.521 68.868 0.010 0.000 0.927 100 T HN 0.609 nan 8.240 nan 0.000 0.448 101 L N 4.525 125.716 121.223 -0.053 0.000 2.367 101 L HA 0.286 4.626 4.340 0.000 0.000 0.275 101 L C 1.558 178.412 176.870 -0.026 0.000 1.129 101 L CA -0.440 54.382 54.840 -0.030 0.000 0.839 101 L CB 0.621 42.676 42.059 -0.007 0.000 1.133 101 L HN 0.630 nan 8.230 nan 0.000 0.453 102 L N 1.647 122.851 121.223 -0.031 0.000 2.023 102 L HA -0.003 4.337 4.340 0.000 0.000 0.205 102 L C 0.495 177.354 176.870 -0.019 0.000 1.073 102 L CA 1.243 56.066 54.840 -0.029 0.000 0.745 102 L CB -0.037 42.000 42.059 -0.037 0.000 0.900 102 L HN 0.685 nan 8.230 nan 0.000 0.435 103 D N -0.432 119.958 120.400 -0.017 0.000 2.527 103 D HA 0.390 5.030 4.640 0.000 0.000 0.242 103 D C -0.247 176.048 176.300 -0.009 0.000 1.285 103 D CA 0.780 54.773 54.000 -0.012 0.000 0.886 103 D CB 0.566 41.358 40.800 -0.014 0.000 1.402 103 D HN 0.309 nan 8.370 nan 0.000 0.528 104 G N 1.131 109.928 108.800 -0.006 0.000 2.756 104 G HA2 0.296 4.256 3.960 0.000 0.000 0.678 104 G HA3 0.296 4.256 3.960 0.000 0.000 0.678 104 G C 0.164 175.063 174.900 -0.002 0.000 1.349 104 G CA -0.344 44.754 45.100 -0.004 0.000 0.847 104 G HN 0.762 nan 8.290 nan 0.000 0.548 105 A N -0.411 122.407 122.820 -0.003 0.000 2.547 105 A HA 0.586 4.906 4.320 0.000 0.000 0.233 105 A C 0.996 178.583 177.584 0.005 0.000 1.067 105 A CA 1.206 53.241 52.037 -0.003 0.000 0.763 105 A CB -0.240 18.750 19.000 -0.016 0.000 1.007 105 A HN 2.186 nan 8.150 nan 0.000 0.506 106 I N -2.080 118.499 120.570 0.015 0.000 3.264 106 I HA 0.798 4.968 4.170 0.000 0.000 0.315 106 I C -0.514 175.627 176.117 0.040 0.000 1.154 106 I CA -1.309 60.008 61.300 0.029 0.000 0.962 106 I CB 2.125 40.148 38.000 0.039 0.000 1.265 106 I HN 0.601 nan 8.210 nan 0.000 0.463 107 R N 1.259 121.796 120.500 0.062 0.000 2.686 107 R HA 0.542 4.882 4.340 0.000 0.000 0.286 107 R C -1.804 174.555 176.300 0.098 0.000 0.969 107 R CA -0.741 55.409 56.100 0.083 0.000 0.898 107 R CB 2.205 32.580 30.300 0.125 0.000 1.183 107 R HN 0.857 nan 8.270 nan 0.000 0.456 108 D N 0.613 121.076 120.400 0.106 0.000 2.531 108 D HA 0.363 5.003 4.640 0.000 0.000 0.244 108 D C -1.207 175.174 176.300 0.135 0.000 1.090 108 D CA -0.611 53.468 54.000 0.131 0.000 0.989 108 D CB 1.022 41.907 40.800 0.143 0.000 1.433 108 D HN 0.255 nan 8.370 nan 0.000 0.492 109 F N 0.588 120.514 119.950 -0.041 0.000 2.493 109 F HA 0.533 5.060 4.527 0.000 0.000 0.329 109 F C -1.274 174.457 175.800 -0.115 0.000 1.126 109 F CA -0.651 57.240 58.000 -0.181 0.000 0.937 109 F CB 1.436 40.322 39.000 -0.190 0.000 1.146 109 F HN 0.220 nan 8.300 nan 0.000 0.442 110 N N 6.723 125.004 118.700 -0.698 0.000 2.296 110 N HA 0.407 5.147 4.740 0.000 0.000 0.294 110 N C -1.831 173.257 175.510 -0.704 0.000 1.033 110 N CA -0.488 52.239 53.050 -0.539 0.000 0.839 110 N CB 2.857 41.121 38.487 -0.373 0.000 1.395 110 N HN 0.665 nan 8.380 nan 0.000 0.479 111 L N 3.860 124.777 121.223 -0.510 0.000 2.313 111 L HA 0.610 4.950 4.340 0.000 0.000 0.283 111 L C -1.067 175.656 176.870 -0.246 0.000 1.013 111 L CA -0.573 54.033 54.840 -0.390 0.000 0.816 111 L CB 1.016 42.904 42.059 -0.286 0.000 1.236 111 L HN 0.474 nan 8.230 nan 0.000 0.419 112 I N 5.738 126.183 120.570 -0.209 0.000 2.466 112 I HA 0.412 4.582 4.170 0.000 0.000 0.289 112 I C -1.264 174.985 176.117 0.220 0.000 1.026 112 I CA -0.687 60.511 61.300 -0.171 0.000 1.078 112 I CB 1.901 39.595 38.000 -0.511 0.000 1.249 112 I HN 0.543 nan 8.210 nan 0.000 0.429 113 Y N 4.064 124.480 120.300 0.193 0.000 2.597 113 Y HA 0.827 5.377 4.550 0.000 0.000 0.340 113 Y C -0.952 175.225 175.900 0.461 0.000 1.097 113 Y CA -1.441 56.897 58.100 0.397 0.000 1.037 113 Y CB 1.391 39.987 38.460 0.227 0.000 1.305 113 Y HN 0.508 nan 8.280 nan 0.000 0.463 114 A N 3.992 127.114 122.820 0.503 0.000 2.343 114 A HA 0.427 4.747 4.320 0.000 0.000 0.305 114 A C -1.947 175.751 177.584 0.190 0.000 1.308 114 A CA -1.686 50.420 52.037 0.116 0.000 0.949 114 A CB -0.194 18.843 19.000 0.060 0.000 1.148 114 A HN 0.670 nan 8.150 nan 0.000 0.545 115 P HA -0.163 nan 4.420 nan 0.000 0.222 115 P C 1.003 178.357 177.300 0.091 0.000 1.147 115 P CA 0.998 64.165 63.100 0.112 0.000 0.790 115 P CB 0.192 31.865 31.700 -0.045 0.000 0.780 116 R N -0.429 120.077 120.500 0.010 0.000 2.276 116 R HA 0.096 4.436 4.340 0.000 0.000 0.203 116 R C 2.279 178.565 176.300 -0.024 0.000 1.017 116 R CA 0.646 56.737 56.100 -0.014 0.000 1.010 116 R CB -0.064 30.205 30.300 -0.052 0.000 0.900 116 R HN 0.229 nan 8.270 nan 0.000 0.469 117 R N -1.336 119.154 120.500 -0.016 0.000 2.316 117 R HA 0.188 4.528 4.340 0.000 0.000 0.201 117 R C 0.047 176.118 176.300 -0.381 0.000 0.888 117 R CA 0.230 56.222 56.100 -0.180 0.000 1.041 117 R CB 0.738 30.924 30.300 -0.189 0.000 1.115 117 R HN 0.153 nan 8.270 nan 0.000 0.559 118 H N 0.353 119.542 119.070 0.198 0.000 2.806 118 H HA 0.387 4.943 4.556 0.000 0.000 0.367 118 H C -0.464 174.939 175.328 0.125 0.000 1.136 118 H CA -0.853 55.300 56.048 0.175 0.000 1.178 118 H CB 1.854 31.758 29.762 0.237 0.000 1.718 118 H HN -0.245 nan 8.280 nan 0.000 0.540 119 R N 1.009 121.586 120.500 0.128 0.000 2.428 119 R HA 0.725 5.065 4.340 0.000 0.000 0.294 119 R C -0.370 175.830 176.300 -0.168 0.000 1.000 119 R CA -0.651 55.462 56.100 0.022 0.000 0.960 119 R CB 1.686 31.995 30.300 0.016 0.000 1.076 119 R HN 0.735 nan 8.270 nan 0.000 0.475 120 A N 2.259 124.901 122.820 -0.297 0.000 2.469 120 A HA 0.775 5.095 4.320 0.000 0.000 0.299 120 A C -0.875 176.550 177.584 -0.265 0.000 1.098 120 A CA -0.706 51.052 52.037 -0.464 0.000 0.737 120 A CB 2.091 20.453 19.000 -1.062 0.000 1.312 120 A HN 0.628 nan 8.150 nan 0.000 0.414 121 R N 0.636 120.979 120.500 -0.263 0.000 2.604 121 R HA 0.719 5.059 4.340 0.000 0.000 0.281 121 R C -2.380 173.787 176.300 -0.222 0.000 1.020 121 R CA -0.546 55.440 56.100 -0.191 0.000 0.899 121 R CB 1.665 31.864 30.300 -0.167 0.000 1.205 121 R HN 0.812 nan 8.270 nan 0.000 0.450 122 L N 3.111 124.230 121.223 -0.174 0.000 2.470 122 L HA 0.491 4.831 4.340 0.000 0.000 0.268 122 L C -1.816 174.962 176.870 -0.153 0.000 0.964 122 L CA -0.251 54.478 54.840 -0.186 0.000 0.839 122 L CB 2.027 44.003 42.059 -0.139 0.000 1.276 122 L HN 0.790 nan 8.230 nan 0.000 0.403 123 Q N 3.811 123.476 119.800 -0.224 0.000 2.284 123 Q HA 0.307 4.647 4.340 0.000 0.000 0.269 123 Q C -2.131 173.773 176.000 -0.160 0.000 1.026 123 Q CA -0.594 55.129 55.803 -0.133 0.000 0.831 123 Q CB 1.586 30.241 28.738 -0.138 0.000 1.322 123 Q HN 0.696 nan 8.270 nan 0.000 0.419 124 W N 4.513 125.851 121.300 0.064 0.000 2.287 124 W HA 0.475 5.135 4.660 0.000 0.000 0.313 124 W C -0.590 176.114 176.519 0.307 0.000 1.267 124 W CA -0.169 57.281 57.345 0.176 0.000 1.201 124 W CB 0.682 30.207 29.460 0.108 0.000 1.196 124 W HN 0.434 nan 8.180 nan 0.000 0.536 125 L N 3.937 125.465 121.223 0.507 0.000 2.386 125 L HA 0.522 4.862 4.340 0.000 0.000 0.271 125 L C -0.018 176.862 176.870 0.018 0.000 0.993 125 L CA -1.264 53.713 54.840 0.229 0.000 0.819 125 L CB 2.004 44.088 42.059 0.042 0.000 1.294 125 L HN 0.291 nan 8.230 nan 0.000 0.414 126 R N 2.205 122.391 120.500 -0.524 0.000 2.229 126 R HA 0.485 4.825 4.340 0.000 0.000 0.332 126 R C -1.199 174.849 176.300 -0.421 0.000 0.989 126 R CA -0.552 54.953 56.100 -0.992 0.000 0.842 126 R CB 1.236 30.573 30.300 -1.604 0.000 1.119 126 R HN 0.429 nan 8.270 nan 0.000 0.456 127 V N 5.319 125.077 119.914 -0.260 0.000 2.387 127 V HA 0.107 4.227 4.120 0.000 0.000 0.260 127 V C -0.007 176.012 176.094 -0.126 0.000 1.054 127 V CA 0.099 62.328 62.300 -0.119 0.000 0.967 127 V CB 0.951 32.752 31.823 -0.037 0.000 1.036 127 V HN 0.794 nan 8.190 nan 0.000 0.481 128 E N 4.197 124.333 120.200 -0.106 0.000 2.267 128 E HA 0.517 4.867 4.350 0.000 0.000 0.241 128 E C 1.039 177.609 176.600 -0.050 0.000 0.950 128 E CA 0.329 56.677 56.400 -0.087 0.000 0.776 128 E CB 1.165 30.806 29.700 -0.098 0.000 1.207 128 E HN 0.889 nan 8.360 nan 0.000 0.436 129 G N 3.630 112.407 108.800 -0.039 0.000 5.045 129 G HA2 -0.338 3.622 3.960 0.000 0.000 0.229 129 G HA3 -0.338 3.622 3.960 0.000 0.000 0.229 129 G C 0.304 175.192 174.900 -0.019 0.000 1.440 129 G CA 0.497 45.574 45.100 -0.038 0.000 0.936 129 G HN 0.512 nan 8.290 nan 0.000 0.690 130 E N -0.391 119.804 120.200 -0.009 0.000 2.390 130 E HA 0.568 4.918 4.350 0.000 0.000 0.280 130 E C -1.552 175.068 176.600 0.032 0.000 0.992 130 E CA -0.517 55.890 56.400 0.011 0.000 0.790 130 E CB 1.787 31.491 29.700 0.005 0.000 1.248 130 E HN 1.326 nan 8.360 nan 0.000 0.447 131 L N 0.834 122.096 121.223 0.064 0.000 2.582 131 L HA 0.757 5.097 4.340 0.000 0.000 0.257 131 L C -1.891 175.078 176.870 0.165 0.000 0.974 131 L CA -0.689 54.220 54.840 0.116 0.000 0.851 131 L CB 1.947 44.079 42.059 0.122 0.000 1.424 131 L HN 0.577 nan 8.230 nan 0.000 0.412 132 D N -0.205 120.335 120.400 0.235 0.000 2.599 132 D HA 0.640 5.280 4.640 0.000 0.000 0.252 132 D C -1.595 174.965 176.300 0.434 0.000 1.232 132 D CA -0.153 53.993 54.000 0.242 0.000 0.819 132 D CB 2.098 43.010 40.800 0.186 0.000 1.401 132 D HN 0.916 nan 8.370 nan 0.000 0.429 133 W N -0.458 120.968 121.300 0.209 0.000 3.074 133 W HA 0.580 5.240 4.660 0.000 0.000 0.332 133 W C -1.836 174.806 176.519 0.206 0.000 1.253 133 W CA -0.852 56.619 57.345 0.211 0.000 1.180 133 W CB 0.743 30.297 29.460 0.157 0.000 1.445 133 W HN 0.281 nan 8.180 nan 0.000 0.573 134 H N 0.644 119.907 119.070 0.321 0.000 2.495 134 H HA 0.682 5.238 4.556 0.000 0.000 0.348 134 H C -0.298 175.250 175.328 0.366 0.000 1.113 134 H CA -0.602 55.552 56.048 0.178 0.000 1.195 134 H CB 1.901 31.686 29.762 0.038 0.000 1.521 134 H HN 0.862 nan 8.280 nan 0.000 0.509 135 G N 0.319 109.378 108.800 0.431 0.000 2.718 135 G HA2 0.215 4.175 3.960 0.000 0.000 0.295 135 G HA3 0.215 4.175 3.960 0.000 0.000 0.295 135 G C 0.029 175.104 174.900 0.291 0.000 1.421 135 G CA -0.452 44.900 45.100 0.420 0.000 0.902 135 G HN 0.485 nan 8.290 nan 0.000 0.501 136 T N 0.839 115.521 114.554 0.213 0.000 3.069 136 T HA 0.405 4.755 4.350 0.000 0.000 0.252 136 T C 1.352 176.142 174.700 0.150 0.000 1.053 136 T CA 0.620 62.812 62.100 0.154 0.000 0.964 136 T CB 0.091 69.023 68.868 0.107 0.000 1.005 136 T HN 0.984 nan 8.240 nan 0.000 0.532 137 A N 1.823 124.748 122.820 0.175 0.000 2.565 137 A HA 0.285 4.605 4.320 0.000 0.000 0.237 137 A C 1.724 179.395 177.584 0.146 0.000 1.053 137 A CA 0.238 52.353 52.037 0.130 0.000 0.755 137 A CB 0.152 19.212 19.000 0.100 0.000 0.980 137 A HN 0.446 nan 8.150 nan 0.000 0.506 138 S N 1.445 117.211 115.700 0.109 0.000 2.436 138 S HA 0.040 4.510 4.470 0.000 0.000 0.228 138 S C 0.715 175.386 174.600 0.118 0.000 1.014 138 S CA 1.187 59.458 58.200 0.118 0.000 0.950 138 S CB -0.113 63.154 63.200 0.112 0.000 0.784 138 S HN 0.693 nan 8.310 nan 0.000 0.504 139 T N 2.468 117.059 114.554 0.062 0.000 2.812 139 T HA 0.663 5.013 4.350 0.000 0.000 0.282 139 T C -1.433 173.214 174.700 -0.089 0.000 0.990 139 T CA -0.525 61.575 62.100 -0.001 0.000 0.960 139 T CB 1.692 70.513 68.868 -0.077 0.000 0.948 139 T HN 0.280 nan 8.240 nan 0.000 0.438 140 L N 4.801 125.976 121.223 -0.080 0.000 2.381 140 L HA 0.691 5.031 4.340 0.000 0.000 0.274 140 L C -1.732 175.005 176.870 -0.221 0.000 0.988 140 L CA -0.583 54.142 54.840 -0.192 0.000 0.824 140 L CB 1.065 42.941 42.059 -0.306 0.000 1.263 140 L HN 0.592 nan 8.230 nan 0.000 0.410 141 L N 6.078 127.143 121.223 -0.263 0.000 2.325 141 L HA 0.506 4.846 4.340 0.000 0.000 0.281 141 L C -1.003 175.781 176.870 -0.144 0.000 1.004 141 L CA -0.556 54.172 54.840 -0.186 0.000 0.823 141 L CB 1.770 43.682 42.059 -0.246 0.000 1.236 141 L HN 0.476 nan 8.230 nan 0.000 0.415 142 L N 4.918 126.089 121.223 -0.088 0.000 2.353 142 L HA 0.443 4.783 4.340 0.000 0.000 0.270 142 L C -1.247 175.631 176.870 0.014 0.000 1.003 142 L CA -0.252 54.541 54.840 -0.078 0.000 0.862 142 L CB 1.248 43.239 42.059 -0.113 0.000 1.221 142 L HN 0.426 nan 8.230 nan 0.000 0.430 143 F N 4.602 124.444 119.950 -0.181 0.000 2.411 143 F HA 0.657 5.184 4.527 -0.000 0.000 0.350 143 F C 0.190 175.890 175.800 -0.166 0.000 1.114 143 F CA -0.560 57.328 58.000 -0.187 0.000 1.135 143 F CB 1.437 40.171 39.000 -0.444 0.000 1.120 143 F HN 0.596 nan 8.300 nan 0.000 0.495 144 A N 6.392 128.791 122.820 -0.702 0.000 2.260 144 A HA 0.259 4.579 4.320 0.000 0.000 0.308 144 A C 0.764 177.957 177.584 -0.652 0.000 1.254 144 A CA -0.478 51.286 52.037 -0.455 0.000 0.874 144 A CB 0.934 19.794 19.000 -0.233 0.000 1.153 144 A HN 0.994 nan 8.150 nan 0.000 0.527 145 Q N 1.852 121.553 119.800 -0.166 0.000 2.123 145 Q HA -0.041 4.299 4.340 0.000 0.000 0.196 145 Q C 0.312 176.393 176.000 0.135 0.000 0.958 145 Q CA 1.112 56.980 55.803 0.108 0.000 0.841 145 Q CB 0.101 29.069 28.738 0.382 0.000 0.915 145 Q HN 0.877 nan 8.270 nan 0.000 0.455 146 Q N 0.588 120.450 119.800 0.104 0.000 2.248 146 Q HA 0.210 4.550 4.340 0.000 0.000 0.263 146 Q C -1.189 174.813 176.000 0.003 0.000 1.007 146 Q CA -0.822 55.021 55.803 0.066 0.000 0.877 146 Q CB 1.537 30.345 28.738 0.116 0.000 1.315 146 Q HN 0.112 nan 8.270 nan 0.000 0.454 147 D N -0.649 119.742 120.400 -0.016 0.000 2.344 147 D HA 0.256 4.896 4.640 0.000 0.000 0.244 147 D C 0.559 176.842 176.300 -0.029 0.000 1.134 147 D CA 1.295 55.273 54.000 -0.037 0.000 0.930 147 D CB 0.998 41.770 40.800 -0.048 0.000 1.175 147 D HN 0.740 nan 8.370 nan 0.000 0.437 148 G N 1.018 109.793 108.800 -0.042 0.000 2.144 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 148 G C 0.042 174.930 174.900 -0.019 0.000 0.988 148 G CA 0.145 45.219 45.100 -0.044 0.000 0.659 148 G HN 0.489 nan 8.290 nan 0.000 0.522 149 V N 1.352 121.258 119.914 -0.014 0.000 2.406 149 V HA 0.694 4.814 4.120 0.000 0.000 0.272 149 V C 0.833 176.930 176.094 0.006 0.000 1.043 149 V CA 0.028 62.330 62.300 0.004 0.000 0.915 149 V CB 1.165 32.990 31.823 0.003 0.000 0.988 149 V HN 1.043 nan 8.190 nan 0.000 0.466 150 A N 6.966 129.798 122.820 0.019 0.000 2.301 150 A HA 0.853 5.173 4.320 0.000 0.000 0.312 150 A C -0.508 177.091 177.584 0.025 0.000 1.182 150 A CA -0.498 51.550 52.037 0.018 0.000 0.826 150 A CB 0.467 19.480 19.000 0.021 0.000 1.134 150 A HN 0.777 nan 8.150 nan 0.000 0.501 151 I N 1.962 122.551 120.570 0.031 0.000 2.474 151 I HA 0.467 4.637 4.170 0.000 0.000 0.294 151 I C 0.248 176.384 176.117 0.032 0.000 1.005 151 I CA -0.369 60.964 61.300 0.054 0.000 1.113 151 I CB 2.295 40.359 38.000 0.106 0.000 1.289 151 I HN 0.708 nan 8.210 nan 0.000 0.436 152 S N 6.352 122.047 115.700 -0.009 0.000 2.542 152 S HA 0.812 5.282 4.470 0.000 0.000 0.293 152 S C -1.145 173.340 174.600 -0.192 0.000 1.089 152 S CA -0.762 57.383 58.200 -0.092 0.000 0.961 152 S CB 2.393 65.514 63.200 -0.131 0.000 1.062 152 S HN 0.496 nan 8.310 nan 0.000 0.483 153 L N 2.542 123.585 121.223 -0.300 0.000 2.381 153 L HA 0.538 4.878 4.340 0.000 0.000 0.274 153 L C -0.109 176.495 176.870 -0.443 0.000 0.988 153 L CA 0.315 54.803 54.840 -0.587 0.000 0.824 153 L CB 1.164 42.776 42.059 -0.744 0.000 1.263 153 L HN 0.868 nan 8.230 nan 0.000 0.410 154 Q N 4.073 123.593 119.800 -0.466 0.000 2.475 154 Q HA -0.222 4.118 4.340 0.000 0.000 0.280 154 Q C 1.001 176.876 176.000 -0.208 0.000 1.234 154 Q CA 1.184 56.821 55.803 -0.277 0.000 0.873 154 Q CB -2.212 26.393 28.738 -0.221 0.000 1.256 154 Q HN 1.500 nan 8.270 nan 0.000 0.475 155 G N -0.383 108.261 108.800 -0.260 0.000 2.179 155 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 155 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 155 G C -0.043 174.775 174.900 -0.138 0.000 0.977 155 G CA 0.613 45.605 45.100 -0.180 0.000 0.641 155 G HN 0.471 nan 8.290 nan 0.000 0.533 156 Q N 1.357 121.069 119.800 -0.148 0.000 2.290 156 Q HA 0.503 4.843 4.340 0.000 0.000 0.259 156 Q C -2.422 173.522 176.000 -0.093 0.000 0.941 156 Q CA -2.383 53.356 55.803 -0.106 0.000 0.912 156 Q CB 2.145 30.823 28.738 -0.100 0.000 1.244 156 Q HN 0.245 nan 8.270 nan 0.000 0.441 157 P HA 0.018 nan 4.420 nan 0.000 0.267 157 P C -0.587 176.697 177.300 -0.027 0.000 1.205 157 P CA -0.007 63.069 63.100 -0.040 0.000 0.765 157 P CB 0.795 32.479 31.700 -0.027 0.000 0.828 158 R N 1.598 122.094 120.500 -0.006 0.000 2.535 158 R HA 0.445 4.785 4.340 0.000 0.000 0.323 158 R C 1.001 177.318 176.300 0.027 0.000 0.979 158 R CA -0.110 55.999 56.100 0.014 0.000 1.120 158 R CB 0.451 30.776 30.300 0.042 0.000 1.306 158 R HN 0.824 nan 8.270 nan 0.000 0.540 159 G N 0.377 109.187 108.800 0.018 0.000 2.353 159 G HA2 -0.033 3.927 3.960 0.000 0.000 0.424 159 G HA3 -0.033 3.927 3.960 0.000 0.000 0.424 159 G C -1.684 173.223 174.900 0.011 0.000 1.320 159 G CA -0.951 44.158 45.100 0.016 0.000 0.995 159 G HN 0.023 nan 8.290 nan 0.000 0.580 160 Q N -1.103 118.698 119.800 0.002 0.000 2.389 160 Q HA 0.670 5.010 4.340 0.000 0.000 0.277 160 Q C -1.295 174.696 176.000 -0.014 0.000 1.082 160 Q CA -0.891 54.907 55.803 -0.009 0.000 0.810 160 Q CB 2.537 31.260 28.738 -0.024 0.000 1.374 160 Q HN 0.421 nan 8.270 nan 0.000 0.422 161 L N 1.440 122.650 121.223 -0.022 0.000 2.322 161 L HA 0.703 5.043 4.340 0.000 0.000 0.281 161 L C -0.138 176.701 176.870 -0.053 0.000 1.014 161 L CA -0.177 54.642 54.840 -0.036 0.000 0.815 161 L CB 1.493 43.525 42.059 -0.045 0.000 1.247 161 L HN 0.742 nan 8.230 nan 0.000 0.421 162 A N 2.209 124.993 122.820 -0.060 0.000 2.239 162 A HA 0.854 5.174 4.320 0.000 0.000 0.303 162 A C 0.106 177.638 177.584 -0.088 0.000 1.114 162 A CA -0.203 51.792 52.037 -0.070 0.000 0.871 162 A CB 0.302 19.259 19.000 -0.071 0.000 1.201 162 A HN 0.837 nan 8.150 nan 0.000 0.506 163 A N -0.522 122.241 122.820 -0.095 0.000 2.548 163 A HA 0.398 4.718 4.320 0.000 0.000 0.247 163 A C 0.599 178.138 177.584 -0.076 0.000 1.067 163 A CA 1.103 53.074 52.037 -0.110 0.000 0.757 163 A CB -1.102 17.798 19.000 -0.166 0.000 0.996 163 A HN 1.309 nan 8.150 nan 0.000 0.504 164 H N -0.461 118.441 119.070 -0.279 0.000 3.415 164 H HA -0.157 4.399 4.556 0.000 0.000 0.213 164 H C -0.381 174.883 175.328 -0.107 0.000 1.091 164 H CA 0.561 56.452 56.048 -0.262 0.000 1.182 164 H CB -1.000 28.858 29.762 0.160 0.000 1.160 164 H HN 0.801 nan 8.280 nan 0.000 0.319 165 D N 0.296 120.660 120.400 -0.060 0.000 2.358 165 D HA 0.333 4.973 4.640 0.000 0.000 0.244 165 D C 0.257 176.598 176.300 0.069 0.000 1.163 165 D CA 0.092 54.111 54.000 0.032 0.000 0.945 165 D CB 1.514 42.302 40.800 -0.021 0.000 1.152 165 D HN 0.226 nan 8.370 nan 0.000 0.451 166 C N 2.004 121.427 119.300 0.204 0.000 2.516 166 C HA 0.488 4.948 4.460 0.000 0.000 0.338 166 C C -0.750 174.324 174.990 0.140 0.000 1.132 166 C CA -0.876 58.267 59.018 0.207 0.000 1.310 166 C CB -0.109 27.861 27.740 0.383 0.000 1.898 166 C HN 0.582 nan 8.230 nan 0.000 0.452 167 L N 5.923 127.191 121.223 0.074 0.000 2.380 167 L HA 0.632 4.973 4.340 0.000 0.000 0.273 167 L C -0.136 176.764 176.870 0.051 0.000 1.138 167 L CA 0.503 55.377 54.840 0.058 0.000 0.832 167 L CB 0.809 42.878 42.059 0.018 0.000 1.124 167 L HN 0.880 nan 8.230 nan 0.000 0.454 168 C N 5.808 125.156 119.300 0.079 0.000 2.344 168 C HA 0.872 5.332 4.460 0.000 0.000 0.326 168 C C -0.066 174.986 174.990 0.103 0.000 1.201 168 C CA -0.270 58.796 59.018 0.080 0.000 1.410 168 C CB -0.326 27.492 27.740 0.130 0.000 2.070 168 C HN 1.002 nan 8.230 nan 0.000 0.445 169 A N 5.551 128.428 122.820 0.095 0.000 2.304 169 A HA 0.806 5.126 4.320 0.000 0.000 0.314 169 A C -0.651 177.021 177.584 0.147 0.000 1.187 169 A CA -0.295 51.839 52.037 0.162 0.000 0.810 169 A CB 0.758 19.935 19.000 0.296 0.000 1.183 169 A HN 0.896 nan 8.150 nan 0.000 0.487 170 E N 0.530 120.822 120.200 0.153 0.000 2.336 170 E HA 0.574 4.924 4.350 0.000 0.000 0.267 170 E C 0.554 177.237 176.600 0.137 0.000 0.906 170 E CA -0.403 56.092 56.400 0.158 0.000 0.781 170 E CB 1.777 31.589 29.700 0.187 0.000 1.261 170 E HN 1.459 nan 8.360 nan 0.000 0.436 171 G N 1.479 110.359 108.800 0.134 0.000 2.198 171 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 171 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 171 G C 0.023 174.980 174.900 0.095 0.000 1.025 171 G CA 0.189 45.354 45.100 0.108 0.000 0.769 171 G HN 0.291 nan 8.290 nan 0.000 0.507 172 L N -0.007 121.284 121.223 0.113 0.000 2.456 172 L HA 0.371 4.711 4.340 0.000 0.000 0.272 172 L C 0.570 177.489 176.870 0.081 0.000 1.189 172 L CA 0.053 54.954 54.840 0.102 0.000 0.846 172 L CB 0.735 42.888 42.059 0.157 0.000 1.111 172 L HN 0.129 nan 8.230 nan 0.000 0.475 173 Q N 2.635 122.467 119.800 0.053 0.000 2.330 173 Q HA 0.577 4.917 4.340 0.000 0.000 0.269 173 Q C 0.181 176.200 176.000 0.032 0.000 1.022 173 Q CA -0.032 55.797 55.803 0.043 0.000 0.796 173 Q CB 2.167 30.924 28.738 0.032 0.000 1.271 173 Q HN 0.851 nan 8.270 nan 0.000 0.450 174 G N 1.452 110.276 108.800 0.041 0.000 2.728 174 G HA2 -0.222 3.738 3.960 0.000 0.000 0.294 174 G HA3 -0.222 3.738 3.960 0.000 0.000 0.294 174 G C -0.874 174.054 174.900 0.047 0.000 1.342 174 G CA -0.939 44.182 45.100 0.035 0.000 0.866 174 G HN 0.517 nan 8.290 nan 0.000 0.534 175 L N 1.094 122.343 121.223 0.045 0.000 2.410 175 L HA 0.282 4.622 4.340 0.000 0.000 0.273 175 L C 0.206 177.092 176.870 0.028 0.000 1.144 175 L CA -0.049 54.832 54.840 0.069 0.000 0.863 175 L CB 0.680 42.784 42.059 0.075 0.000 1.140 175 L HN 0.601 nan 8.230 nan 0.000 0.463 176 Q N 4.053 123.860 119.800 0.011 0.000 2.309 176 Q HA 0.292 4.632 4.340 0.000 0.000 0.264 176 Q C -0.857 174.967 176.000 -0.294 0.000 1.008 176 Q CA -0.380 55.297 55.803 -0.209 0.000 0.853 176 Q CB 2.162 30.704 28.738 -0.328 0.000 1.314 176 Q HN 0.589 nan 8.270 nan 0.000 0.448 177 H N 1.653 120.347 119.070 -0.627 0.000 2.638 177 H HA 0.317 4.873 4.556 0.000 0.000 0.303 177 H C -1.236 173.600 175.328 -0.819 0.000 1.034 177 H CA -0.565 55.010 56.048 -0.788 0.000 1.225 177 H CB 0.590 29.955 29.762 -0.661 0.000 1.394 177 H HN 0.509 nan 8.280 nan 0.000 0.477 178 W N 5.357 126.210 121.300 -0.746 0.000 2.433 178 W HA 0.413 5.073 4.660 0.000 0.000 0.315 178 W C -0.086 175.950 176.519 -0.804 0.000 1.087 178 W CA -0.930 55.862 57.345 -0.922 0.000 1.205 178 W CB 1.238 29.742 29.460 -1.594 0.000 1.288 178 W HN 0.410 nan 8.180 nan 0.000 0.504 179 R N 3.856 124.171 120.500 -0.308 0.000 2.575 179 R HA 0.644 4.984 4.340 0.000 0.000 0.293 179 R C -1.556 174.711 176.300 -0.055 0.000 0.983 179 R CA -0.585 55.398 56.100 -0.195 0.000 0.887 179 R CB 1.101 31.240 30.300 -0.269 0.000 1.184 179 R HN 0.648 nan 8.270 nan 0.000 0.445 180 L N 2.286 123.524 121.223 0.024 0.000 2.346 180 L HA 0.595 4.935 4.340 0.000 0.000 0.274 180 L C -0.121 176.771 176.870 0.036 0.000 1.007 180 L CA -0.869 54.002 54.840 0.052 0.000 0.818 180 L CB 2.232 44.356 42.059 0.108 0.000 1.284 180 L HN 0.639 nan 8.230 nan 0.000 0.424 181 T N 1.266 115.840 114.554 0.033 0.000 2.909 181 T HA 0.864 5.214 4.350 0.000 0.000 0.299 181 T C -1.492 173.244 174.700 0.060 0.000 1.073 181 T CA -0.345 61.776 62.100 0.035 0.000 0.999 181 T CB 1.839 70.725 68.868 0.031 0.000 1.098 181 T HN 0.811 nan 8.240 nan 0.000 0.477 182 A N 2.720 125.582 122.820 0.070 0.000 2.547 182 A HA 0.638 4.958 4.320 0.000 0.000 0.297 182 A C -0.354 177.324 177.584 0.157 0.000 1.056 182 A CA -0.480 51.624 52.037 0.112 0.000 0.688 182 A CB 1.036 20.062 19.000 0.043 0.000 1.282 182 A HN 0.971 nan 8.150 nan 0.000 0.400 183 H N 0.474 119.531 119.070 -0.021 0.000 2.317 183 H HA 0.140 4.696 4.556 0.000 0.000 0.304 183 H C 0.596 175.911 175.328 -0.021 0.000 1.067 183 H CA 1.979 58.015 56.048 -0.019 0.000 1.352 183 H CB 0.273 30.025 29.762 -0.016 0.000 1.398 183 H HN 0.708 nan 8.280 nan 0.000 0.510 184 E N 1.033 121.304 120.200 0.118 0.000 2.191 184 E HA 0.284 4.634 4.350 0.000 0.000 0.278 184 E C -2.623 173.987 176.600 0.017 0.000 0.972 184 E CA -2.765 53.664 56.400 0.049 0.000 0.804 184 E CB 1.132 30.856 29.700 0.040 0.000 1.110 184 E HN -0.067 nan 8.360 nan 0.000 0.394 185 P HA 0.140 nan 4.420 nan 0.000 0.264 185 P C -1.528 175.734 177.300 -0.064 0.000 1.183 185 P CA 0.372 63.429 63.100 -0.071 0.000 0.763 185 P CB 0.806 32.448 31.700 -0.098 0.000 0.807 186 A N 3.205 125.966 122.820 -0.099 0.000 2.455 186 A HA 0.508 4.828 4.320 0.000 0.000 0.300 186 A C -1.646 175.914 177.584 -0.040 0.000 1.040 186 A CA -0.601 51.425 52.037 -0.019 0.000 0.697 186 A CB 0.805 19.816 19.000 0.018 0.000 1.265 186 A HN 0.461 nan 8.150 nan 0.000 0.407 187 W N 1.824 123.176 121.300 0.086 0.000 2.315 187 W HA 0.496 5.156 4.660 -0.000 0.000 0.316 187 W C 0.280 176.920 176.519 0.203 0.000 1.211 187 W CA 0.081 57.528 57.345 0.169 0.000 1.201 187 W CB 1.840 31.405 29.460 0.175 0.000 1.184 187 W HN 0.742 nan 8.180 nan 0.000 0.544 188 V N 1.095 121.292 119.914 0.472 0.000 3.040 188 V HA 0.677 4.797 4.120 0.000 0.000 0.312 188 V C -1.165 174.923 176.094 -0.011 0.000 1.115 188 V CA -1.486 60.925 62.300 0.185 0.000 0.998 188 V CB 1.508 33.359 31.823 0.046 0.000 1.042 188 V HN 0.600 nan 8.190 nan 0.000 0.433 189 C N 3.332 122.368 119.300 -0.439 0.000 2.322 189 C HA 0.879 5.339 4.460 0.000 0.000 0.324 189 C C 0.558 175.284 174.990 -0.440 0.000 1.249 189 C CA 0.320 58.817 59.018 -0.868 0.000 1.453 189 C CB -0.140 26.557 27.740 -1.739 0.000 2.145 189 C HN 1.509 nan 8.230 nan 0.000 0.466 190 A N 5.682 128.265 122.820 -0.394 0.000 2.252 190 A HA 0.671 4.991 4.320 0.000 0.000 0.309 190 A C -0.597 176.782 177.584 -0.342 0.000 1.285 190 A CA -0.225 51.596 52.037 -0.361 0.000 0.900 190 A CB 0.518 19.193 19.000 -0.542 0.000 1.157 190 A HN 0.857 nan 8.150 nan 0.000 0.536 191 V N 3.748 123.487 119.914 -0.290 0.000 2.409 191 V HA 0.369 4.490 4.120 0.000 0.000 0.291 191 V C -0.221 175.675 176.094 -0.330 0.000 1.020 191 V CA -0.369 61.748 62.300 -0.306 0.000 0.848 191 V CB 1.330 32.974 31.823 -0.299 0.000 0.990 191 V HN 0.996 nan 8.190 nan 0.000 0.430 192 E N 4.981 124.993 120.200 -0.312 0.000 2.222 192 E HA 0.761 5.111 4.350 0.000 0.000 0.267 192 E C -1.414 175.009 176.600 -0.295 0.000 0.884 192 E CA -0.645 55.602 56.400 -0.255 0.000 0.764 192 E CB 2.710 32.319 29.700 -0.151 0.000 1.169 192 E HN 0.473 nan 8.360 nan 0.000 0.413 193 L N 1.932 122.984 121.223 -0.284 0.000 2.388 193 L HA 0.556 4.896 4.340 0.000 0.000 0.264 193 L C -0.782 176.051 176.870 -0.062 0.000 0.998 193 L CA -0.800 53.883 54.840 -0.263 0.000 0.817 193 L CB 2.005 43.760 42.059 -0.506 0.000 1.338 193 L HN 0.431 nan 8.230 nan 0.000 0.414 194 D N 0.279 120.702 120.400 0.037 0.000 2.732 194 D HA 0.434 5.074 4.640 0.000 0.000 0.229 194 D C -1.205 175.203 176.300 0.180 0.000 1.152 194 D CA -0.341 53.720 54.000 0.102 0.000 0.854 194 D CB 2.611 43.446 40.800 0.057 0.000 1.590 194 D HN 0.342 nan 8.370 nan 0.000 0.468 195 S N 0.734 116.528 115.700 0.157 0.000 2.578 195 S HA 0.328 4.798 4.470 0.000 0.000 0.283 195 S C 0.029 174.622 174.600 -0.011 0.000 1.195 195 S CA -0.708 57.523 58.200 0.052 0.000 1.050 195 S CB 1.245 64.498 63.200 0.088 0.000 1.012 195 S HN 0.369 nan 8.310 nan 0.000 0.511 196 L N 3.370 124.543 121.223 -0.084 0.000 2.499 196 L HA 0.482 4.823 4.340 0.000 0.000 0.273 196 L C 0.691 177.547 176.870 -0.023 0.000 1.195 196 L CA 1.703 56.515 54.840 -0.046 0.000 0.882 196 L CB -1.016 41.003 42.059 -0.067 0.000 1.133 196 L HN 1.001 nan 8.230 nan 0.000 0.483 197 G N 0.000 108.797 108.800 -0.005 0.000 5.446 197 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 197 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 197 G CA 0.000 45.102 45.100 0.003 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925