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 1wx0_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 4.329 124.566 120.200 0.061 0.000 2.344 2 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 2 E C -1.119 175.581 176.600 0.167 0.000 1.021 2 E CA -0.117 56.369 56.400 0.143 0.000 0.887 2 E CB 0.957 30.782 29.700 0.208 0.000 0.997 2 E HN 0.509 nan 8.360 nan 0.000 0.429 3 L N 3.634 125.014 121.223 0.263 0.000 2.307 3 L HA 0.407 4.747 4.340 -0.000 0.000 0.282 3 L C -0.686 176.527 176.870 0.572 0.000 1.051 3 L CA -0.732 54.290 54.840 0.303 0.000 0.804 3 L CB 0.292 42.534 42.059 0.305 0.000 1.197 3 L HN 0.463 nan 8.230 nan 0.000 0.431 4 Y N 2.221 122.603 120.300 0.136 0.000 2.570 4 Y HA 0.581 5.131 4.550 -0.000 0.000 0.345 4 Y C -0.243 175.790 175.900 0.221 0.000 1.014 4 Y CA -1.053 57.122 58.100 0.126 0.000 1.063 4 Y CB 1.984 40.458 38.460 0.023 0.000 1.272 4 Y HN 0.339 nan 8.280 nan 0.000 0.477 5 L N 1.870 123.250 121.223 0.262 0.000 2.329 5 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 5 L C -0.846 176.101 176.870 0.128 0.000 1.014 5 L CA -0.726 54.236 54.840 0.202 0.000 0.814 5 L CB 1.444 43.526 42.059 0.040 0.000 1.257 5 L HN 0.565 nan 8.230 nan 0.000 0.424 6 D N 2.205 122.679 120.400 0.123 0.000 2.499 6 D HA 0.384 5.024 4.640 -0.000 0.000 0.225 6 D C -0.557 175.785 176.300 0.069 0.000 1.124 6 D CA 0.316 54.366 54.000 0.084 0.000 0.938 6 D CB 0.675 41.519 40.800 0.073 0.000 1.014 6 D HN 0.489 nan 8.370 nan 0.000 0.517 7 T N 0.498 115.079 114.554 0.044 0.000 2.686 7 T HA 0.565 4.915 4.350 -0.000 0.000 0.308 7 T C -0.758 173.949 174.700 0.011 0.000 1.667 7 T CA 0.130 62.246 62.100 0.027 0.000 0.987 7 T CB 0.625 69.501 68.868 0.014 0.000 1.652 7 T HN 0.022 nan 8.240 nan 0.000 0.496 8 A N 0.841 123.665 122.820 0.007 0.000 2.456 8 A HA 0.548 4.868 4.320 -0.000 0.000 0.237 8 A C 0.924 178.541 177.584 0.055 0.000 1.217 8 A CA 0.715 52.768 52.037 0.026 0.000 0.962 8 A CB 0.068 19.051 19.000 -0.028 0.000 1.079 8 A HN 0.942 nan 8.150 nan 0.000 0.536 9 S N 0.845 116.535 115.700 -0.016 0.000 2.507 9 S HA 0.232 4.702 4.470 -0.000 0.000 0.299 9 S C 1.102 175.647 174.600 -0.092 0.000 1.214 9 S CA -0.372 57.792 58.200 -0.060 0.000 1.137 9 S CB -0.384 62.753 63.200 -0.106 0.000 1.009 9 S HN 0.403 nan 8.310 nan 0.000 0.512 10 L N 4.107 125.262 121.223 -0.114 0.000 2.191 10 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 10 L C 2.614 179.391 176.870 -0.155 0.000 1.103 10 L CA 1.388 56.128 54.840 -0.167 0.000 0.769 10 L CB -0.335 41.579 42.059 -0.241 0.000 0.908 10 L HN 0.747 nan 8.230 nan 0.000 0.438 11 E N 0.562 120.674 120.200 -0.147 0.000 2.028 11 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 11 E C 1.953 178.451 176.600 -0.170 0.000 0.988 11 E CA 1.357 57.671 56.400 -0.144 0.000 0.799 11 E CB 0.100 29.718 29.700 -0.136 0.000 0.755 11 E HN 0.496 nan 8.360 nan 0.000 0.447 12 E N 0.469 120.539 120.200 -0.217 0.000 2.051 12 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 12 E C 2.277 178.765 176.600 -0.187 0.000 0.991 12 E CA 1.273 57.518 56.400 -0.258 0.000 0.799 12 E CB -0.135 29.361 29.700 -0.339 0.000 0.748 12 E HN 0.374 nan 8.360 nan 0.000 0.449 13 I N 0.681 121.144 120.570 -0.178 0.000 2.194 13 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 13 I C 2.610 178.599 176.117 -0.214 0.000 1.093 13 I CA 1.161 62.341 61.300 -0.199 0.000 1.355 13 I CB -0.224 37.675 38.000 -0.167 0.000 1.046 13 I HN 0.025 nan 8.210 nan 0.000 0.413 14 R N 0.516 120.909 120.500 -0.177 0.000 2.120 14 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 14 R C 2.247 178.454 176.300 -0.155 0.000 1.123 14 R CA 1.452 57.463 56.100 -0.149 0.000 0.975 14 R CB -0.109 30.120 30.300 -0.119 0.000 0.866 14 R HN 0.412 nan 8.270 nan 0.000 0.446 15 E N 0.083 120.173 120.200 -0.184 0.000 2.016 15 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 15 E C 1.690 177.995 176.600 -0.492 0.000 0.985 15 E CA 0.984 57.267 56.400 -0.195 0.000 0.802 15 E CB 0.098 29.732 29.700 -0.110 0.000 0.762 15 E HN 0.144 nan 8.360 nan 0.000 0.448 16 I N 1.653 121.773 120.570 -0.749 0.000 2.264 16 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 16 I C 2.558 178.296 176.117 -0.632 0.000 1.111 16 I CA 1.341 61.921 61.300 -1.200 0.000 1.382 16 I CB -1.592 35.655 38.000 -1.255 0.000 1.060 16 I HN 0.177 nan 8.210 nan 0.000 0.418 17 A N 0.635 123.230 122.820 -0.375 0.000 2.125 17 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 17 A C 2.487 180.025 177.584 -0.078 0.000 1.156 17 A CA 1.489 53.412 52.037 -0.191 0.000 0.671 17 A CB -0.495 18.407 19.000 -0.163 0.000 0.794 17 A HN 0.418 nan 8.150 nan 0.000 0.459 18 A N -1.345 121.440 122.820 -0.058 0.000 1.970 18 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 18 A C 1.747 179.476 177.584 0.241 0.000 1.170 18 A CA 1.044 53.131 52.037 0.084 0.000 0.645 18 A CB -0.661 18.410 19.000 0.117 0.000 0.816 18 A HN 0.694 nan 8.150 nan 0.000 0.447 19 W N -0.690 120.579 121.300 -0.052 0.000 2.425 19 W HA 0.224 4.884 4.660 -0.000 0.000 0.277 19 W C 1.754 178.264 176.519 -0.015 0.000 1.231 19 W CA 0.776 58.103 57.345 -0.031 0.000 1.248 19 W CB -0.984 28.454 29.460 -0.037 0.000 1.117 19 W HN 0.640 nan 8.180 nan 0.000 0.568 20 G N -0.274 108.640 108.800 0.191 0.000 2.132 20 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.228 20 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.228 20 G C 0.481 175.452 174.900 0.117 0.000 1.000 20 G CA 0.417 45.583 45.100 0.111 0.000 0.693 20 G HN 0.699 nan 8.290 nan 0.000 0.515 21 V N -2.756 117.243 119.914 0.141 0.000 3.380 21 V HA 0.732 4.852 4.120 -0.000 0.000 0.307 21 V C 0.663 176.839 176.094 0.137 0.000 1.434 21 V CA 0.076 62.478 62.300 0.171 0.000 1.075 21 V CB 0.583 32.586 31.823 0.300 0.000 0.954 21 V HN 0.518 nan 8.190 nan 0.000 0.444 22 L N 1.215 122.448 121.223 0.017 0.000 2.276 22 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 22 L C 0.996 177.845 176.870 -0.035 0.000 1.061 22 L CA 0.869 55.689 54.840 -0.033 0.000 0.807 22 L CB 1.758 43.712 42.059 -0.174 0.000 1.177 22 L HN 0.209 nan 8.230 nan 0.000 0.429 23 S N 2.348 118.027 115.700 -0.036 0.000 2.578 23 S HA 0.634 5.104 4.470 -0.000 0.000 0.228 23 S C 0.285 174.634 174.600 -0.418 0.000 1.022 23 S CA 0.179 58.340 58.200 -0.066 0.000 0.967 23 S CB 0.638 63.943 63.200 0.174 0.000 0.914 23 S HN 0.928 nan 8.310 nan 0.000 0.515 24 G N 0.454 108.743 108.800 -0.851 0.000 2.349 24 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 24 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 24 G C -2.080 172.257 174.900 -0.938 0.000 1.380 24 G CA -0.500 43.841 45.100 -1.265 0.000 0.811 24 G HN 0.098 nan 8.290 nan 0.000 0.519 25 V N -0.030 119.556 119.914 -0.546 0.000 2.925 25 V HA 0.840 4.960 4.120 -0.000 0.000 0.311 25 V C -0.147 175.926 176.094 -0.034 0.000 1.104 25 V CA -0.391 61.793 62.300 -0.194 0.000 0.954 25 V CB 2.224 33.955 31.823 -0.154 0.000 1.022 25 V HN 1.370 nan 8.190 nan 0.000 0.427 26 T N -0.604 113.978 114.554 0.046 0.000 2.812 26 T HA 0.786 5.136 4.350 -0.000 0.000 0.282 26 T C -0.322 174.403 174.700 0.042 0.000 0.990 26 T CA -0.469 61.665 62.100 0.056 0.000 0.960 26 T CB 1.563 70.476 68.868 0.075 0.000 0.948 26 T HN 0.964 nan 8.240 nan 0.000 0.438 27 T N 0.361 114.939 114.554 0.041 0.000 2.888 27 T HA 0.866 5.216 4.350 -0.000 0.000 0.288 27 T C -0.831 173.917 174.700 0.081 0.000 1.063 27 T CA -0.953 61.180 62.100 0.055 0.000 1.010 27 T CB 1.686 70.582 68.868 0.045 0.000 1.214 27 T HN 0.983 nan 8.240 nan 0.000 0.533 28 N N -1.605 117.150 118.700 0.093 0.000 2.961 28 N HA 0.457 5.197 4.740 -0.000 0.000 0.245 28 N C -2.862 172.707 175.510 0.098 0.000 1.404 28 N CA -1.670 51.438 53.050 0.098 0.000 0.880 28 N CB 0.789 39.329 38.487 0.088 0.000 1.461 28 N HN 0.241 nan 8.380 nan 0.000 0.510 29 P HA -0.213 nan 4.420 nan 0.000 0.217 29 P C 0.824 178.153 177.300 0.049 0.000 1.158 29 P CA 2.347 65.474 63.100 0.045 0.000 0.887 29 P CB -0.028 31.673 31.700 0.002 0.000 0.792 30 T N -0.213 114.368 114.554 0.045 0.000 2.622 30 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 30 T C 1.801 176.533 174.700 0.054 0.000 1.047 30 T CA 1.271 63.397 62.100 0.043 0.000 1.159 30 T CB -1.135 67.758 68.868 0.042 0.000 0.863 30 T HN 0.052 nan 8.240 nan 0.000 0.422 31 L N 1.404 122.663 121.223 0.059 0.000 2.013 31 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 31 L C 2.857 179.758 176.870 0.051 0.000 1.073 31 L CA 1.416 56.287 54.840 0.052 0.000 0.753 31 L CB -1.003 41.087 42.059 0.052 0.000 0.890 31 L HN 0.285 nan 8.230 nan 0.000 0.432 32 V N -3.159 116.802 119.914 0.078 0.000 2.626 32 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 32 V C 2.500 178.708 176.094 0.189 0.000 1.067 32 V CA 1.367 63.730 62.300 0.105 0.000 1.081 32 V CB -1.023 30.927 31.823 0.211 0.000 0.686 32 V HN 0.311 nan 8.190 nan 0.000 0.468 33 A N 1.019 123.914 122.820 0.126 0.000 1.969 33 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 33 A C 2.267 179.916 177.584 0.110 0.000 1.169 33 A CA 1.895 53.998 52.037 0.110 0.000 0.635 33 A CB -0.400 18.631 19.000 0.052 0.000 0.810 33 A HN 0.660 nan 8.150 nan 0.000 0.445 34 K N -0.392 120.054 120.400 0.076 0.000 2.314 34 K HA 0.300 4.620 4.320 -0.000 0.000 0.198 34 K C 2.068 178.691 176.600 0.039 0.000 1.045 34 K CA 0.627 56.946 56.287 0.053 0.000 0.988 34 K CB -0.073 32.447 32.500 0.034 0.000 0.783 34 K HN 0.353 nan 8.250 nan 0.000 0.484 35 A N 0.870 123.703 122.820 0.021 0.000 1.898 35 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 35 A C 1.693 179.222 177.584 -0.092 0.000 1.181 35 A CA 1.151 53.153 52.037 -0.058 0.000 0.620 35 A CB -0.527 18.394 19.000 -0.132 0.000 0.819 35 A HN 0.197 nan 8.150 nan 0.000 0.442 36 F N -0.291 119.658 119.950 -0.003 0.000 2.558 36 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 36 F C 2.531 178.339 175.800 0.014 0.000 1.119 36 F CA 0.530 58.539 58.000 0.015 0.000 1.451 36 F CB -0.067 38.935 39.000 0.003 0.000 1.091 36 F HN 0.267 nan 8.300 nan 0.000 0.563 37 A N -0.107 122.810 122.820 0.163 0.000 1.855 37 A HA 0.068 4.388 4.320 -0.000 0.000 0.213 37 A C 2.396 180.016 177.584 0.059 0.000 1.195 37 A CA 1.292 53.388 52.037 0.098 0.000 0.610 37 A CB -1.242 17.799 19.000 0.068 0.000 0.837 37 A HN 0.228 nan 8.150 nan 0.000 0.444 38 A N -0.499 122.342 122.820 0.034 0.000 1.978 38 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 38 A C 1.515 179.103 177.584 0.006 0.000 1.170 38 A CA 1.673 53.716 52.037 0.010 0.000 0.636 38 A CB -0.308 18.686 19.000 -0.010 0.000 0.810 38 A HN 0.536 nan 8.150 nan 0.000 0.448 39 K N -1.058 119.346 120.400 0.007 0.000 2.109 39 K HA 0.437 4.757 4.320 -0.000 0.000 0.243 39 K C 0.245 176.875 176.600 0.050 0.000 1.006 39 K CA 0.019 56.307 56.287 0.001 0.000 0.917 39 K CB 0.835 33.302 32.500 -0.055 0.000 1.081 39 K HN 0.094 nan 8.250 nan 0.000 0.468 40 G N 1.818 110.647 108.800 0.048 0.000 3.058 40 G HA2 0.230 4.190 3.960 -0.000 0.000 0.316 40 G HA3 0.230 4.190 3.960 -0.000 0.000 0.316 40 G C -0.928 174.038 174.900 0.109 0.000 0.951 40 G CA 0.127 45.267 45.100 0.067 0.000 1.535 40 G HN 0.629 nan 8.290 nan 0.000 0.500 41 E N 0.368 120.671 120.200 0.172 0.000 2.392 41 E HA 0.544 4.894 4.350 -0.000 0.000 0.281 41 E C -1.029 175.702 176.600 0.218 0.000 1.088 41 E CA -0.869 55.670 56.400 0.232 0.000 0.850 41 E CB 1.395 31.324 29.700 0.381 0.000 1.267 41 E HN 0.521 nan 8.360 nan 0.000 0.438 42 A N 2.361 125.226 122.820 0.074 0.000 2.294 42 A HA 0.558 4.878 4.320 -0.000 0.000 0.330 42 A C -0.895 176.491 177.584 -0.329 0.000 1.133 42 A CA -0.662 51.334 52.037 -0.069 0.000 0.836 42 A CB 1.028 19.997 19.000 -0.052 0.000 1.190 42 A HN 0.433 nan 8.150 nan 0.000 0.492 43 L N 3.122 124.095 121.223 -0.417 0.000 2.334 43 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 43 L C 0.078 176.748 176.870 -0.333 0.000 1.108 43 L CA 0.539 55.012 54.840 -0.612 0.000 0.875 43 L CB -0.465 41.305 42.059 -0.482 0.000 1.246 43 L HN 0.923 nan 8.230 nan 0.000 0.439 44 T N -0.299 114.095 114.554 -0.265 0.000 2.908 44 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 44 T C 0.897 175.571 174.700 -0.044 0.000 1.034 44 T CA -0.656 61.369 62.100 -0.124 0.000 1.010 44 T CB 1.894 70.722 68.868 -0.068 0.000 1.068 44 T HN 0.588 nan 8.240 nan 0.000 0.481 45 E N 0.470 120.655 120.200 -0.024 0.000 2.169 45 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 45 E C 1.490 178.160 176.600 0.118 0.000 1.016 45 E CA 1.696 58.124 56.400 0.047 0.000 0.817 45 E CB 0.077 29.789 29.700 0.020 0.000 0.736 45 E HN 0.672 nan 8.360 nan 0.000 0.462 46 E N -0.103 120.143 120.200 0.075 0.000 2.046 46 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 46 E C 1.995 178.670 176.600 0.126 0.000 0.982 46 E CA 0.945 57.398 56.400 0.088 0.000 0.800 46 E CB -0.326 29.409 29.700 0.058 0.000 0.756 46 E HN 0.387 nan 8.360 nan 0.000 0.449 47 A N 1.234 124.126 122.820 0.121 0.000 1.877 47 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 47 A C 2.092 179.886 177.584 0.350 0.000 1.186 47 A CA 1.270 53.434 52.037 0.211 0.000 0.620 47 A CB -0.887 18.162 19.000 0.081 0.000 0.822 47 A HN 0.244 nan 8.150 nan 0.000 0.443 48 F N 1.023 121.008 119.950 0.059 0.000 2.008 48 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 48 F C 2.641 178.540 175.800 0.166 0.000 1.156 48 F CA 1.708 59.770 58.000 0.103 0.000 1.191 48 F CB -0.983 38.008 39.000 -0.016 0.000 0.955 48 F HN 0.280 nan 8.300 nan 0.000 0.497 49 A N 0.582 123.468 122.820 0.110 0.000 1.881 49 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 49 A C 2.449 180.026 177.584 -0.011 0.000 1.215 49 A CA 3.048 55.072 52.037 -0.020 0.000 0.648 49 A CB -1.839 17.222 19.000 0.102 0.000 0.832 49 A HN 0.751 nan 8.150 nan 0.000 0.455 50 A N -1.259 121.603 122.820 0.071 0.000 1.892 50 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 50 A C 2.041 179.650 177.584 0.042 0.000 1.188 50 A CA 2.413 54.486 52.037 0.062 0.000 0.631 50 A CB -1.084 17.970 19.000 0.091 0.000 0.822 50 A HN 0.879 nan 8.150 nan 0.000 0.447 51 H N -0.529 118.538 119.070 -0.003 0.000 2.293 51 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 51 H C 1.894 177.125 175.328 -0.161 0.000 1.082 51 H CA 1.863 57.874 56.048 -0.062 0.000 1.308 51 H CB -0.178 29.602 29.762 0.031 0.000 1.375 51 H HN 0.374 nan 8.280 nan 0.000 0.495 52 L N -0.035 121.181 121.223 -0.011 0.000 2.079 52 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 52 L C 2.784 179.547 176.870 -0.178 0.000 1.081 52 L CA 1.435 56.188 54.840 -0.144 0.000 0.752 52 L CB -0.369 41.482 42.059 -0.348 0.000 0.896 52 L HN 0.291 nan 8.230 nan 0.000 0.433 53 R N -0.005 120.410 120.500 -0.140 0.000 2.120 53 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 53 R C 2.313 178.494 176.300 -0.197 0.000 1.123 53 R CA 1.367 57.379 56.100 -0.145 0.000 0.975 53 R CB -0.191 30.103 30.300 -0.010 0.000 0.866 53 R HN 0.366 nan 8.270 nan 0.000 0.446 54 A N 0.501 123.213 122.820 -0.178 0.000 1.897 54 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 54 A C 2.101 179.546 177.584 -0.232 0.000 1.181 54 A CA 1.206 53.120 52.037 -0.205 0.000 0.620 54 A CB -0.437 18.402 19.000 -0.268 0.000 0.821 54 A HN 0.308 nan 8.150 nan 0.000 0.443 55 I N -0.379 120.047 120.570 -0.239 0.000 2.163 55 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 55 I C 2.588 178.562 176.117 -0.238 0.000 1.085 55 I CA 1.278 62.453 61.300 -0.210 0.000 1.347 55 I CB -0.624 37.290 38.000 -0.143 0.000 1.044 55 I HN 0.394 nan 8.210 nan 0.000 0.408 56 C N 0.757 119.860 119.300 -0.328 0.000 2.388 56 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 56 C C 2.760 177.566 174.990 -0.306 0.000 1.210 56 C CA 0.830 59.581 59.018 -0.446 0.000 1.743 56 C CB -1.076 26.001 27.740 -1.105 0.000 2.047 56 C HN 0.499 nan 8.230 nan 0.000 0.458 57 E N 0.462 120.504 120.200 -0.264 0.000 2.118 57 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 57 E C 2.129 178.663 176.600 -0.110 0.000 0.992 57 E CA 1.875 58.204 56.400 -0.118 0.000 0.804 57 E CB -0.733 28.919 29.700 -0.080 0.000 0.741 57 E HN 0.691 nan 8.360 nan 0.000 0.458 58 T N 0.895 115.364 114.554 -0.143 0.000 2.809 58 T HA -0.077 4.273 4.350 -0.000 0.000 0.260 58 T C 2.075 176.698 174.700 -0.128 0.000 1.039 58 T CA 1.148 63.170 62.100 -0.131 0.000 1.141 58 T CB -0.418 68.359 68.868 -0.152 0.000 0.869 58 T HN 0.064 nan 8.240 nan 0.000 0.437 59 V N 0.980 120.803 119.914 -0.152 0.000 2.307 59 V HA 0.149 4.269 4.120 -0.000 0.000 0.245 59 V C 1.917 177.940 176.094 -0.119 0.000 1.045 59 V CA 2.339 64.546 62.300 -0.155 0.000 1.024 59 V CB -0.908 30.796 31.823 -0.199 0.000 0.651 59 V HN 0.804 nan 8.190 nan 0.000 0.449 60 G N -1.222 107.516 108.800 -0.103 0.000 2.157 60 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.248 60 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.248 60 G C 0.509 175.383 174.900 -0.043 0.000 0.979 60 G CA 0.328 45.396 45.100 -0.054 0.000 0.650 60 G HN 1.495 nan 8.290 nan 0.000 0.529 61 G N -0.742 108.007 108.800 -0.085 0.000 2.949 61 G HA2 0.840 4.800 3.960 -0.000 0.000 0.285 61 G HA3 0.840 4.800 3.960 -0.000 0.000 0.285 61 G C -2.882 171.961 174.900 -0.094 0.000 1.395 61 G CA -0.604 44.452 45.100 -0.074 0.000 0.901 61 G HN 0.233 nan 8.290 nan 0.000 0.519 62 P HA 0.202 nan 4.420 nan 0.000 0.264 62 P C -0.636 176.580 177.300 -0.139 0.000 1.183 62 P CA 0.126 63.199 63.100 -0.045 0.000 0.763 62 P CB 1.281 33.009 31.700 0.046 0.000 0.807 63 V N 3.182 123.039 119.914 -0.095 0.000 2.443 63 V HA 0.216 4.336 4.120 -0.000 0.000 0.293 63 V C 0.509 176.567 176.094 -0.060 0.000 1.021 63 V CA -0.531 61.706 62.300 -0.106 0.000 0.848 63 V CB 1.598 33.346 31.823 -0.126 0.000 0.998 63 V HN 0.686 nan 8.190 nan 0.000 0.424 64 S N 3.978 119.651 115.700 -0.046 0.000 2.475 64 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 64 S C -0.145 174.463 174.600 0.013 0.000 1.198 64 S CA -0.266 57.918 58.200 -0.026 0.000 1.063 64 S CB 1.556 64.733 63.200 -0.038 0.000 0.972 64 S HN 1.227 nan 8.310 nan 0.000 0.486 65 A N 2.670 125.514 122.820 0.040 0.000 2.330 65 A HA 0.621 4.941 4.320 -0.000 0.000 0.313 65 A C -0.207 177.438 177.584 0.103 0.000 1.124 65 A CA -0.782 51.310 52.037 0.092 0.000 0.774 65 A CB 0.901 19.970 19.000 0.115 0.000 1.198 65 A HN 0.924 nan 8.150 nan 0.000 0.465 66 E N 1.944 122.212 120.200 0.114 0.000 2.249 66 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 66 E C 0.079 176.729 176.600 0.082 0.000 1.016 66 E CA -0.595 55.860 56.400 0.091 0.000 0.830 66 E CB 1.134 30.885 29.700 0.085 0.000 1.081 66 E HN 0.684 nan 8.360 nan 0.000 0.395 67 V N 1.930 121.881 119.914 0.063 0.000 3.083 67 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 67 V C 0.740 176.847 176.094 0.022 0.000 1.077 67 V CA 0.427 62.752 62.300 0.042 0.000 1.073 67 V CB 1.343 33.190 31.823 0.040 0.000 1.081 67 V HN 0.907 nan 8.190 nan 0.000 0.474 68 T N -1.347 113.206 114.554 -0.000 0.000 3.003 68 T HA 0.550 4.900 4.350 -0.000 0.000 0.261 68 T C 0.815 175.510 174.700 -0.009 0.000 1.003 68 T CA 0.438 62.531 62.100 -0.011 0.000 0.917 68 T CB 0.010 68.856 68.868 -0.037 0.000 1.084 68 T HN 1.468 nan 8.240 nan 0.000 0.522 69 A N 1.236 124.053 122.820 -0.004 0.000 2.364 69 A HA 0.662 4.982 4.320 -0.000 0.000 0.258 69 A C 0.852 178.437 177.584 0.002 0.000 1.131 69 A CA -0.054 51.981 52.037 -0.003 0.000 0.800 69 A CB 0.009 19.011 19.000 0.002 0.000 1.086 69 A HN 0.497 nan 8.150 nan 0.000 0.508 70 L N -1.573 119.651 121.223 0.002 0.000 3.360 70 L HA 0.279 4.619 4.340 -0.000 0.000 0.303 70 L C -0.248 176.625 176.870 0.006 0.000 1.218 70 L CA 0.106 54.948 54.840 0.004 0.000 1.059 70 L CB 0.364 42.422 42.059 -0.001 0.000 1.468 70 L HN 0.607 nan 8.230 nan 0.000 0.614 71 E N -0.407 119.797 120.200 0.006 0.000 2.256 71 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 71 E C 0.543 177.150 176.600 0.011 0.000 0.892 71 E CA 0.216 56.620 56.400 0.007 0.000 0.775 71 E CB 1.952 31.654 29.700 0.004 0.000 1.207 71 E HN 0.049 nan 8.360 nan 0.000 0.420 72 A N 2.236 125.064 122.820 0.012 0.000 1.873 72 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 72 A C 1.597 179.189 177.584 0.014 0.000 1.193 72 A CA 2.147 54.193 52.037 0.015 0.000 0.629 72 A CB -0.554 18.455 19.000 0.015 0.000 0.826 72 A HN 0.752 nan 8.150 nan 0.000 0.447 73 E N -0.474 119.732 120.200 0.011 0.000 2.085 73 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 73 E C 2.295 178.901 176.600 0.010 0.000 0.994 73 E CA 1.081 57.487 56.400 0.010 0.000 0.801 73 E CB -0.313 29.392 29.700 0.008 0.000 0.743 73 E HN 0.637 nan 8.360 nan 0.000 0.453 74 A N 0.778 123.603 122.820 0.008 0.000 1.930 74 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 74 A C 2.124 179.714 177.584 0.010 0.000 1.175 74 A CA 1.250 53.290 52.037 0.006 0.000 0.627 74 A CB -0.376 18.625 19.000 0.002 0.000 0.815 74 A HN 0.132 nan 8.150 nan 0.000 0.443 75 M N -0.861 118.748 119.600 0.014 0.000 2.156 75 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 75 M C 2.076 178.391 176.300 0.026 0.000 1.067 75 M CA 1.198 56.511 55.300 0.021 0.000 1.131 75 M CB -0.463 32.151 32.600 0.024 0.000 1.368 75 M HN 0.214 nan 8.290 nan 0.000 0.416 76 V N 0.787 120.715 119.914 0.023 0.000 2.261 76 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 76 V C 2.729 178.839 176.094 0.025 0.000 1.047 76 V CA 2.138 64.453 62.300 0.025 0.000 1.015 76 V CB -1.356 30.480 31.823 0.022 0.000 0.642 76 V HN 0.522 nan 8.190 nan 0.000 0.446 77 A N -0.483 122.349 122.820 0.020 0.000 1.873 77 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 77 A C 2.305 179.904 177.584 0.025 0.000 1.193 77 A CA 2.290 54.339 52.037 0.020 0.000 0.629 77 A CB -0.641 18.367 19.000 0.013 0.000 0.826 77 A HN 0.627 nan 8.150 nan 0.000 0.447 78 E N -0.830 119.384 120.200 0.024 0.000 2.150 78 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 78 E C 2.000 178.628 176.600 0.047 0.000 0.985 78 E CA 0.824 57.242 56.400 0.029 0.000 0.814 78 E CB -0.329 29.382 29.700 0.019 0.000 0.752 78 E HN 0.564 nan 8.360 nan 0.000 0.466 79 G N 0.652 109.478 108.800 0.044 0.000 2.394 79 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 79 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 79 G C 1.584 176.517 174.900 0.054 0.000 1.165 79 G CA 0.348 45.480 45.100 0.053 0.000 0.784 79 G HN 0.147 nan 8.290 nan 0.000 0.535 80 R N 0.018 120.544 120.500 0.044 0.000 2.096 80 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 80 R C 2.780 179.108 176.300 0.047 0.000 1.127 80 R CA 1.101 57.226 56.100 0.041 0.000 0.968 80 R CB -0.222 30.097 30.300 0.032 0.000 0.861 80 R HN 0.267 nan 8.270 nan 0.000 0.440 81 R N 0.392 120.924 120.500 0.053 0.000 2.075 81 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 81 R C 2.330 178.681 176.300 0.086 0.000 1.126 81 R CA 1.053 57.191 56.100 0.064 0.000 0.963 81 R CB -0.309 30.030 30.300 0.064 0.000 0.858 81 R HN 0.199 nan 8.270 nan 0.000 0.435 82 L N 0.120 121.402 121.223 0.099 0.000 2.046 82 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 82 L C 2.596 179.518 176.870 0.087 0.000 1.077 82 L CA 1.256 56.166 54.840 0.117 0.000 0.747 82 L CB -0.524 41.611 42.059 0.127 0.000 0.896 82 L HN 0.251 nan 8.230 nan 0.000 0.432 83 A N -0.279 122.584 122.820 0.072 0.000 2.067 83 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 83 A C 2.424 180.039 177.584 0.052 0.000 1.158 83 A CA 1.393 53.467 52.037 0.062 0.000 0.661 83 A CB -0.483 18.549 19.000 0.053 0.000 0.801 83 A HN 0.406 nan 8.150 nan 0.000 0.452 84 A N -0.079 122.771 122.820 0.051 0.000 2.066 84 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 84 A C 1.966 179.578 177.584 0.047 0.000 1.157 84 A CA 1.057 53.117 52.037 0.039 0.000 0.670 84 A CB -0.506 18.518 19.000 0.040 0.000 0.804 84 A HN 0.498 nan 8.150 nan 0.000 0.453 85 I N -1.599 119.013 120.570 0.070 0.000 2.226 85 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 85 I C 1.200 177.393 176.117 0.127 0.000 1.100 85 I CA 1.141 62.490 61.300 0.081 0.000 1.374 85 I CB -0.113 37.927 38.000 0.066 0.000 1.057 85 I HN 0.458 nan 8.210 nan 0.000 0.413 86 H N -0.231 118.837 119.070 -0.004 0.000 3.068 86 H HA 0.147 4.703 4.556 -0.000 0.000 0.342 86 H C -2.298 173.029 175.328 -0.002 0.000 1.284 86 H CA -1.020 55.022 56.048 -0.010 0.000 1.181 86 H CB 2.399 32.145 29.762 -0.027 0.000 1.898 86 H HN -0.290 nan 8.280 nan 0.000 0.540 87 P HA -0.035 nan 4.420 nan 0.000 0.229 87 P C 0.457 177.809 177.300 0.086 0.000 1.160 87 P CA 0.678 63.718 63.100 -0.101 0.000 0.777 87 P CB 0.664 32.248 31.700 -0.193 0.000 0.814 88 N N -0.218 118.708 118.700 0.377 0.000 2.416 88 N HA 0.024 4.764 4.740 -0.000 0.000 0.177 88 N C 0.912 176.505 175.510 0.138 0.000 1.036 88 N CA 0.263 53.472 53.050 0.264 0.000 0.901 88 N CB -0.421 38.210 38.487 0.240 0.000 0.976 88 N HN 0.112 nan 8.380 nan 0.000 0.444 89 I N 1.591 122.250 120.570 0.148 0.000 2.775 89 I HA -0.078 4.092 4.170 -0.000 0.000 0.290 89 I C 0.177 176.328 176.117 0.057 0.000 1.203 89 I CA 0.343 61.683 61.300 0.067 0.000 1.433 89 I CB -0.070 37.974 38.000 0.072 0.000 1.354 89 I HN -0.249 nan 8.210 nan 0.000 0.579 90 V N 7.530 127.459 119.914 0.026 0.000 2.409 90 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 90 V C 0.107 176.219 176.094 0.031 0.000 1.020 90 V CA -0.814 61.501 62.300 0.024 0.000 0.848 90 V CB 2.035 33.820 31.823 -0.063 0.000 0.990 90 V HN 0.407 nan 8.190 nan 0.000 0.430 91 V N 5.428 125.376 119.914 0.057 0.000 2.427 91 V HA 0.199 4.319 4.120 -0.000 0.000 0.268 91 V C 0.435 176.565 176.094 0.061 0.000 1.046 91 V CA -0.216 62.121 62.300 0.063 0.000 0.970 91 V CB 0.966 32.829 31.823 0.067 0.000 1.001 91 V HN 0.800 nan 8.190 nan 0.000 0.476 92 K N 6.226 126.661 120.400 0.058 0.000 2.264 92 K HA 0.561 4.881 4.320 -0.000 0.000 0.277 92 K C -0.948 175.692 176.600 0.068 0.000 1.067 92 K CA -0.425 55.898 56.287 0.061 0.000 0.900 92 K CB 0.528 33.062 32.500 0.057 0.000 1.124 92 K HN 0.591 nan 8.250 nan 0.000 0.469 93 L N 6.101 127.366 121.223 0.069 0.000 2.330 93 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 93 L C -2.071 174.841 176.870 0.070 0.000 1.013 93 L CA -2.481 52.397 54.840 0.063 0.000 0.816 93 L CB 1.757 43.851 42.059 0.057 0.000 1.287 93 L HN 0.599 nan 8.230 nan 0.000 0.435 94 P HA 0.092 nan 4.420 nan 0.000 0.278 94 P C -0.666 176.674 177.300 0.066 0.000 1.238 94 P CA -0.380 62.761 63.100 0.068 0.000 0.794 94 P CB 0.876 32.607 31.700 0.053 0.000 0.955 95 T N 2.212 116.813 114.554 0.079 0.000 3.455 95 T HA 0.285 4.635 4.350 -0.000 0.000 0.286 95 T C 0.641 175.381 174.700 0.066 0.000 1.157 95 T CA 0.175 62.319 62.100 0.074 0.000 1.090 95 T CB -1.047 67.873 68.868 0.086 0.000 1.112 95 T HN 0.571 nan 8.240 nan 0.000 0.779 96 T N -1.102 113.483 114.554 0.051 0.000 2.804 96 T HA 0.438 4.788 4.350 -0.000 0.000 0.290 96 T C 1.012 175.732 174.700 0.033 0.000 1.099 96 T CA -1.021 61.103 62.100 0.040 0.000 1.011 96 T CB 1.639 70.527 68.868 0.032 0.000 1.291 96 T HN 0.194 nan 8.240 nan 0.000 0.523 97 E N 0.218 120.434 120.200 0.027 0.000 2.085 97 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 97 E C 1.886 178.499 176.600 0.022 0.000 0.994 97 E CA 1.263 57.677 56.400 0.023 0.000 0.801 97 E CB 0.021 29.732 29.700 0.018 0.000 0.743 97 E HN 0.564 nan 8.360 nan 0.000 0.453 98 E N 0.141 120.354 120.200 0.021 0.000 2.072 98 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 98 E C 2.267 178.882 176.600 0.025 0.000 0.985 98 E CA 1.030 57.442 56.400 0.020 0.000 0.801 98 E CB -0.590 29.120 29.700 0.017 0.000 0.750 98 E HN 0.348 nan 8.360 nan 0.000 0.452 99 G N 1.256 110.074 108.800 0.030 0.000 2.442 99 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 99 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 99 G C 1.573 176.495 174.900 0.036 0.000 1.141 99 G CA 0.616 45.738 45.100 0.036 0.000 0.763 99 G HN 0.132 nan 8.290 nan 0.000 0.554 100 L N 0.534 121.777 121.223 0.033 0.000 2.056 100 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 100 L C 2.803 179.689 176.870 0.027 0.000 1.078 100 L CA 1.586 56.444 54.840 0.031 0.000 0.749 100 L CB -0.646 41.431 42.059 0.029 0.000 0.901 100 L HN 0.189 nan 8.230 nan 0.000 0.433 101 K N -0.792 119.623 120.400 0.024 0.000 2.057 101 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 101 K C 2.141 178.754 176.600 0.023 0.000 1.049 101 K CA 1.354 57.653 56.287 0.021 0.000 0.931 101 K CB -0.368 32.143 32.500 0.018 0.000 0.714 101 K HN 0.320 nan 8.250 nan 0.000 0.440 102 A N 1.318 124.153 122.820 0.026 0.000 1.845 102 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 102 A C 2.436 180.039 177.584 0.032 0.000 1.195 102 A CA 1.715 53.769 52.037 0.028 0.000 0.616 102 A CB -1.359 17.660 19.000 0.031 0.000 0.832 102 A HN 0.554 nan 8.150 nan 0.000 0.443 103 C N -0.014 119.307 119.300 0.036 0.000 2.375 103 C HA -0.219 4.241 4.460 -0.000 0.000 0.274 103 C C 2.705 177.715 174.990 0.034 0.000 1.190 103 C CA 2.058 61.099 59.018 0.040 0.000 1.775 103 C CB -1.255 26.510 27.740 0.042 0.000 2.067 103 C HN 0.688 nan 8.230 nan 0.000 0.463 104 K N -0.150 120.267 120.400 0.028 0.000 2.009 104 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 104 K C 2.471 179.085 176.600 0.023 0.000 1.049 104 K CA 1.737 58.038 56.287 0.023 0.000 0.929 104 K CB -0.364 32.148 32.500 0.020 0.000 0.714 104 K HN 0.560 nan 8.250 nan 0.000 0.440 105 R N 0.467 120.981 120.500 0.023 0.000 2.070 105 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 105 R C 2.559 178.874 176.300 0.025 0.000 1.137 105 R CA 1.594 57.707 56.100 0.021 0.000 0.945 105 R CB -0.499 29.813 30.300 0.020 0.000 0.845 105 R HN 0.215 nan 8.270 nan 0.000 0.430 106 L N 0.661 121.902 121.223 0.030 0.000 1.956 106 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 106 L C 2.771 179.662 176.870 0.035 0.000 1.073 106 L CA 1.989 56.850 54.840 0.034 0.000 0.762 106 L CB -0.829 41.255 42.059 0.041 0.000 0.889 106 L HN 0.360 nan 8.230 nan 0.000 0.433 107 S N 0.117 115.840 115.700 0.037 0.000 2.387 107 S HA -0.239 4.231 4.470 -0.000 0.000 0.230 107 S C 2.056 176.673 174.600 0.028 0.000 1.035 107 S CA 1.078 59.300 58.200 0.036 0.000 1.014 107 S CB -0.668 62.553 63.200 0.035 0.000 0.836 107 S HN 0.400 nan 8.310 nan 0.000 0.466 108 A N 1.265 124.100 122.820 0.023 0.000 2.121 108 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 108 A C 2.008 179.603 177.584 0.018 0.000 1.154 108 A CA 1.229 53.277 52.037 0.019 0.000 0.679 108 A CB -0.478 18.532 19.000 0.016 0.000 0.795 108 A HN 0.711 nan 8.150 nan 0.000 0.458 109 E N -1.955 118.258 120.200 0.022 0.000 2.474 109 E HA 0.265 4.615 4.350 -0.000 0.000 0.194 109 E C 1.065 177.678 176.600 0.022 0.000 1.041 109 E CA 0.319 56.732 56.400 0.021 0.000 0.874 109 E CB 0.114 29.827 29.700 0.022 0.000 0.914 109 E HN 0.698 nan 8.360 nan 0.000 0.498 110 G N 1.423 110.238 108.800 0.025 0.000 2.148 110 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.203 110 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.203 110 G C 0.113 175.035 174.900 0.037 0.000 0.993 110 G CA -0.420 44.696 45.100 0.027 0.000 0.661 110 G HN 0.149 nan 8.290 nan 0.000 0.518 111 I N 1.587 122.182 120.570 0.043 0.000 2.342 111 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 111 I C 0.650 176.810 176.117 0.072 0.000 1.010 111 I CA -0.575 60.758 61.300 0.055 0.000 1.308 111 I CB 1.095 39.126 38.000 0.052 0.000 1.400 111 I HN -0.103 nan 8.210 nan 0.000 0.488 112 K N 5.869 126.326 120.400 0.094 0.000 2.378 112 K HA 0.275 4.595 4.320 -0.000 0.000 0.288 112 K C -0.676 176.014 176.600 0.150 0.000 1.057 112 K CA -0.199 56.173 56.287 0.141 0.000 0.971 112 K CB 0.946 33.568 32.500 0.204 0.000 0.975 112 K HN 0.334 nan 8.250 nan 0.000 0.475 113 V N 3.189 123.195 119.914 0.152 0.000 2.532 113 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 113 V C 0.216 176.430 176.094 0.199 0.000 1.041 113 V CA -0.870 61.512 62.300 0.137 0.000 0.926 113 V CB 1.487 33.367 31.823 0.096 0.000 0.992 113 V HN 0.789 nan 8.190 nan 0.000 0.457 114 N N 4.017 122.802 118.700 0.142 0.000 2.569 114 N HA 0.342 5.082 4.740 -0.000 0.000 0.254 114 N C -0.741 174.828 175.510 0.098 0.000 1.004 114 N CA -0.802 52.332 53.050 0.140 0.000 0.904 114 N CB 0.708 39.204 38.487 0.015 0.000 1.165 114 N HN 0.495 nan 8.380 nan 0.000 0.513 115 M N 2.076 121.737 119.600 0.101 0.000 2.200 115 M HA 0.175 4.655 4.480 -0.000 0.000 0.355 115 M C 0.678 177.031 176.300 0.088 0.000 1.283 115 M CA 0.170 55.520 55.300 0.084 0.000 1.124 115 M CB 0.590 33.233 32.600 0.072 0.000 1.625 115 M HN 0.489 nan 8.290 nan 0.000 0.463 116 T N 1.735 116.356 114.554 0.112 0.000 2.762 116 T HA 0.595 4.945 4.350 -0.000 0.000 0.272 116 T C -0.038 174.775 174.700 0.188 0.000 0.982 116 T CA -0.489 61.721 62.100 0.183 0.000 1.013 116 T CB 0.664 69.674 68.868 0.238 0.000 1.309 116 T HN 0.562 nan 8.240 nan 0.000 0.572 117 L N 0.580 121.972 121.223 0.282 0.000 3.634 117 L HA -0.103 4.237 4.340 -0.000 0.000 0.423 117 L C -0.413 176.447 176.870 -0.017 0.000 1.253 117 L CA 0.630 55.449 54.840 -0.035 0.000 0.885 117 L CB -1.625 40.482 42.059 0.080 0.000 1.789 117 L HN 0.491 nan 8.230 nan 0.000 0.904 118 I N -0.280 120.215 120.570 -0.126 0.000 2.304 118 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 118 I C 0.714 176.640 176.117 -0.319 0.000 1.018 118 I CA -0.082 61.171 61.300 -0.078 0.000 1.260 118 I CB 0.447 38.444 38.000 -0.007 0.000 1.390 118 I HN 0.064 nan 8.210 nan 0.000 0.475 119 F N 3.794 123.806 119.950 0.103 0.000 2.735 119 F HA 0.204 4.731 4.527 -0.000 0.000 0.308 119 F C 0.733 176.599 175.800 0.110 0.000 1.112 119 F CA -0.333 57.734 58.000 0.112 0.000 1.235 119 F CB 0.376 39.425 39.000 0.082 0.000 1.027 119 F HN 0.408 nan 8.300 nan 0.000 0.528 120 S N -0.918 114.904 115.700 0.203 0.000 2.547 120 S HA 0.702 5.172 4.470 -0.000 0.000 0.270 120 S C 0.455 175.105 174.600 0.084 0.000 1.150 120 S CA -0.281 58.005 58.200 0.144 0.000 0.850 120 S CB 1.450 64.737 63.200 0.145 0.000 1.118 120 S HN 0.028 nan 8.310 nan 0.000 0.461 121 A N 2.197 125.051 122.820 0.056 0.000 1.972 121 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 121 A C 1.876 179.480 177.584 0.034 0.000 1.169 121 A CA 1.546 53.602 52.037 0.033 0.000 0.635 121 A CB -1.029 17.983 19.000 0.018 0.000 0.810 121 A HN 0.813 nan 8.150 nan 0.000 0.446 122 N N 0.020 118.746 118.700 0.042 0.000 2.166 122 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 122 N C 1.887 177.423 175.510 0.044 0.000 1.019 122 N CA 1.551 54.624 53.050 0.038 0.000 0.856 122 N CB -0.372 38.140 38.487 0.042 0.000 0.993 122 N HN 0.689 nan 8.380 nan 0.000 0.426 123 Q N 0.351 120.186 119.800 0.059 0.000 2.046 123 Q HA 0.055 4.395 4.340 -0.000 0.000 0.200 123 Q C 2.139 178.167 176.000 0.048 0.000 0.975 123 Q CA 1.357 57.198 55.803 0.064 0.000 0.836 123 Q CB -0.157 28.637 28.738 0.093 0.000 0.896 123 Q HN 0.355 nan 8.270 nan 0.000 0.428 124 A N 1.084 123.928 122.820 0.039 0.000 1.940 124 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 124 A C 2.063 179.658 177.584 0.018 0.000 1.176 124 A CA 1.270 53.321 52.037 0.024 0.000 0.631 124 A CB -0.584 18.423 19.000 0.012 0.000 0.814 124 A HN 0.345 nan 8.150 nan 0.000 0.446 125 L N -0.351 120.883 121.223 0.019 0.000 2.005 125 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 125 L C 2.281 179.161 176.870 0.016 0.000 1.072 125 L CA 1.666 56.514 54.840 0.013 0.000 0.744 125 L CB -0.603 41.464 42.059 0.013 0.000 0.895 125 L HN 0.386 nan 8.230 nan 0.000 0.433 126 L N -0.435 120.802 121.223 0.023 0.000 2.012 126 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 126 L C 2.704 179.589 176.870 0.024 0.000 1.073 126 L CA 1.344 56.199 54.840 0.024 0.000 0.748 126 L CB -0.947 41.130 42.059 0.029 0.000 0.891 126 L HN 0.440 nan 8.230 nan 0.000 0.431 127 A N 0.060 122.898 122.820 0.029 0.000 1.873 127 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 127 A C 2.513 180.111 177.584 0.023 0.000 1.193 127 A CA 2.104 54.160 52.037 0.032 0.000 0.629 127 A CB -0.925 18.098 19.000 0.038 0.000 0.826 127 A HN 0.437 nan 8.150 nan 0.000 0.447 128 A N -1.195 121.633 122.820 0.014 0.000 1.978 128 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 128 A C 2.194 179.780 177.584 0.003 0.000 1.170 128 A CA 1.601 53.639 52.037 0.002 0.000 0.636 128 A CB -0.440 18.556 19.000 -0.006 0.000 0.810 128 A HN 0.372 nan 8.150 nan 0.000 0.448 129 R N -0.641 119.864 120.500 0.008 0.000 2.189 129 R HA 0.076 4.416 4.340 -0.000 0.000 0.218 129 R C 2.039 178.345 176.300 0.011 0.000 1.074 129 R CA 1.099 57.203 56.100 0.008 0.000 0.991 129 R CB -0.771 29.535 30.300 0.009 0.000 0.883 129 R HN 0.515 nan 8.270 nan 0.000 0.457 130 A N -0.721 122.108 122.820 0.016 0.000 2.208 130 A HA 0.247 4.567 4.320 -0.000 0.000 0.209 130 A C 1.301 178.897 177.584 0.020 0.000 1.161 130 A CA 1.078 53.126 52.037 0.019 0.000 0.782 130 A CB 0.156 19.171 19.000 0.025 0.000 0.816 130 A HN 0.383 nan 8.150 nan 0.000 0.477 131 G N -2.268 106.542 108.800 0.016 0.000 2.192 131 G HA2 0.186 4.146 3.960 -0.000 0.000 0.193 131 G HA3 0.186 4.146 3.960 -0.000 0.000 0.193 131 G C 0.434 175.347 174.900 0.021 0.000 0.999 131 G CA 0.025 45.134 45.100 0.016 0.000 0.659 131 G HN 1.484 nan 8.290 nan 0.000 0.503 132 A N 0.471 123.308 122.820 0.028 0.000 2.561 132 A HA 0.614 4.933 4.320 -0.000 0.000 0.234 132 A C 1.472 179.063 177.584 0.012 0.000 1.055 132 A CA 1.479 53.543 52.037 0.045 0.000 0.756 132 A CB 0.399 19.431 19.000 0.052 0.000 0.986 132 A HN 0.925 nan 8.150 nan 0.000 0.505 133 S N 0.159 115.881 115.700 0.037 0.000 2.492 133 S HA 0.227 4.697 4.470 -0.000 0.000 0.218 133 S C -0.533 173.840 174.600 -0.379 0.000 1.016 133 S CA 0.673 58.788 58.200 -0.142 0.000 0.916 133 S CB -0.078 63.082 63.200 -0.066 0.000 0.791 133 S HN 0.659 nan 8.310 nan 0.000 0.513 134 Y N 0.354 120.652 120.300 -0.004 0.000 2.524 134 Y HA 0.587 5.137 4.550 0.000 0.000 0.347 134 Y C -0.474 175.410 175.900 -0.025 0.000 1.005 134 Y CA -1.678 56.407 58.100 -0.025 0.000 1.025 134 Y CB 1.400 39.843 38.460 -0.030 0.000 1.275 134 Y HN -0.118 nan 8.280 nan 0.000 0.460 135 V N -1.138 118.837 119.914 0.103 0.000 2.735 135 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 135 V C -0.667 175.425 176.094 -0.003 0.000 1.061 135 V CA -0.819 61.507 62.300 0.043 0.000 0.913 135 V CB 1.914 33.744 31.823 0.012 0.000 1.005 135 V HN 0.710 nan 8.190 nan 0.000 0.428 136 S N 5.439 121.120 115.700 -0.033 0.000 2.745 136 S HA 0.574 5.044 4.470 -0.000 0.000 0.283 136 S C -2.817 171.666 174.600 -0.196 0.000 1.170 136 S CA -0.827 57.282 58.200 -0.152 0.000 1.119 136 S CB 1.628 64.708 63.200 -0.200 0.000 1.035 136 S HN 0.874 nan 8.310 nan 0.000 0.483 137 P HA 0.448 nan 4.420 nan 0.000 0.286 137 P C -1.195 175.920 177.300 -0.308 0.000 1.261 137 P CA -0.656 62.334 63.100 -0.185 0.000 0.821 137 P CB 0.602 32.228 31.700 -0.123 0.000 1.013 138 F N 2.403 122.107 119.950 -0.410 0.000 2.303 138 F HA 0.160 4.687 4.527 -0.000 0.000 0.368 138 F C 1.470 177.179 175.800 -0.151 0.000 1.105 138 F CA -0.422 57.417 58.000 -0.269 0.000 1.153 138 F CB 0.181 39.022 39.000 -0.265 0.000 1.362 138 F HN 0.052 nan 8.300 nan 0.000 0.511 139 L N 2.506 123.671 121.223 -0.097 0.000 1.989 139 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 139 L C 2.580 179.417 176.870 -0.054 0.000 1.071 139 L CA 2.100 56.865 54.840 -0.124 0.000 0.749 139 L CB -1.340 40.507 42.059 -0.352 0.000 0.890 139 L HN 0.701 nan 8.230 nan 0.000 0.431 140 G N -0.885 107.862 108.800 -0.087 0.000 2.476 140 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 140 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 140 G C 1.822 176.806 174.900 0.139 0.000 1.164 140 G CA 0.783 45.913 45.100 0.050 0.000 0.768 140 G HN 0.302 nan 8.290 nan 0.000 0.560 141 R N -0.291 120.330 120.500 0.201 0.000 2.105 141 R HA -0.041 4.299 4.340 -0.000 0.000 0.239 141 R C 2.668 179.074 176.300 0.177 0.000 1.135 141 R CA 1.189 57.413 56.100 0.207 0.000 0.967 141 R CB -0.540 29.954 30.300 0.324 0.000 0.861 141 R HN 0.332 nan 8.270 nan 0.000 0.442 142 V N 1.689 121.745 119.914 0.237 0.000 2.358 142 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 142 V C 1.666 177.869 176.094 0.182 0.000 1.047 142 V CA 1.875 64.314 62.300 0.231 0.000 1.035 142 V CB -0.429 31.574 31.823 0.300 0.000 0.658 142 V HN 0.301 nan 8.190 nan 0.000 0.452 143 D N 0.008 120.511 120.400 0.173 0.000 2.178 143 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 143 D C 1.798 178.170 176.300 0.120 0.000 0.980 143 D CA 1.353 55.456 54.000 0.172 0.000 0.842 143 D CB -0.310 40.612 40.800 0.202 0.000 0.948 143 D HN 0.415 nan 8.370 nan 0.000 0.472 144 D N 0.934 121.390 120.400 0.093 0.000 2.190 144 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 144 D C 1.937 178.230 176.300 -0.011 0.000 0.992 144 D CA 0.578 54.606 54.000 0.046 0.000 0.854 144 D CB -0.160 40.663 40.800 0.039 0.000 0.936 144 D HN 0.477 nan 8.370 nan 0.000 0.462 145 I N -3.267 117.264 120.570 -0.064 0.000 3.858 145 I HA 0.248 4.418 4.170 -0.000 0.000 0.325 145 I C -0.050 175.964 176.117 -0.171 0.000 1.403 145 I CA -0.198 60.990 61.300 -0.186 0.000 1.169 145 I CB 0.258 38.029 38.000 -0.381 0.000 1.077 145 I HN -0.296 nan 8.210 nan 0.000 0.403 146 S N -0.519 115.182 115.700 0.002 0.000 3.361 146 S HA -0.130 4.340 4.470 -0.000 0.000 0.288 146 S C -0.055 174.734 174.600 0.315 0.000 1.269 146 S CA 0.827 59.096 58.200 0.115 0.000 0.976 146 S CB -1.359 61.893 63.200 0.087 0.000 1.162 146 S HN 0.744 nan 8.310 nan 0.000 0.643 147 W N 1.761 123.092 121.300 0.051 0.000 2.497 147 W HA 0.620 5.280 4.660 0.000 0.000 0.359 147 W C 0.196 176.753 176.519 0.063 0.000 1.131 147 W CA -1.216 56.160 57.345 0.052 0.000 1.280 147 W CB 0.204 29.696 29.460 0.054 0.000 1.319 147 W HN -0.007 nan 8.180 nan 0.000 0.626 148 D N 0.241 120.790 120.400 0.249 0.000 2.347 148 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 148 D C 1.300 177.690 176.300 0.150 0.000 1.149 148 D CA 0.100 54.197 54.000 0.162 0.000 0.850 148 D CB 1.286 42.139 40.800 0.089 0.000 1.061 148 D HN 0.512 nan 8.370 nan 0.000 0.487 149 G N 3.133 112.022 108.800 0.149 0.000 2.418 149 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 149 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 149 G C 1.403 176.331 174.900 0.048 0.000 1.158 149 G CA 0.774 45.933 45.100 0.098 0.000 0.771 149 G HN 0.598 nan 8.290 nan 0.000 0.545 150 G N 0.674 109.506 108.800 0.053 0.000 2.475 150 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 150 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 150 G C 1.602 176.515 174.900 0.021 0.000 1.125 150 G CA 1.402 46.522 45.100 0.033 0.000 0.755 150 G HN 0.516 nan 8.290 nan 0.000 0.565 151 E N 0.039 120.256 120.200 0.028 0.000 2.106 151 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 151 E C 2.270 178.874 176.600 0.006 0.000 0.984 151 E CA 0.689 57.094 56.400 0.007 0.000 0.806 151 E CB -0.378 29.316 29.700 -0.010 0.000 0.750 151 E HN 0.330 nan 8.360 nan 0.000 0.458 152 L N -0.079 121.161 121.223 0.028 0.000 2.027 152 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 152 L C 2.192 179.066 176.870 0.006 0.000 1.074 152 L CA 1.573 56.433 54.840 0.032 0.000 0.745 152 L CB -0.851 41.255 42.059 0.077 0.000 0.898 152 L HN 0.352 nan 8.230 nan 0.000 0.433 153 L N -0.113 121.105 121.223 -0.010 0.000 2.042 153 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 153 L C 2.729 179.585 176.870 -0.022 0.000 1.076 153 L CA 1.835 56.657 54.840 -0.031 0.000 0.749 153 L CB -0.828 41.202 42.059 -0.048 0.000 0.893 153 L HN 0.342 nan 8.230 nan 0.000 0.432 154 R N -0.357 120.135 120.500 -0.013 0.000 2.080 154 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 154 R C 2.247 178.539 176.300 -0.013 0.000 1.137 154 R CA 2.159 58.252 56.100 -0.012 0.000 0.943 154 R CB -0.312 29.984 30.300 -0.007 0.000 0.846 154 R HN 0.560 nan 8.270 nan 0.000 0.431 155 E N 0.059 120.252 120.200 -0.011 0.000 2.077 155 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 155 E C 2.122 178.716 176.600 -0.009 0.000 0.989 155 E CA 1.325 57.719 56.400 -0.010 0.000 0.800 155 E CB -0.105 29.590 29.700 -0.008 0.000 0.746 155 E HN 0.400 nan 8.360 nan 0.000 0.452 156 I N 0.552 121.116 120.570 -0.010 0.000 2.226 156 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 156 I C 2.354 178.460 176.117 -0.019 0.000 1.100 156 I CA 0.809 62.101 61.300 -0.013 0.000 1.374 156 I CB -0.138 37.850 38.000 -0.019 0.000 1.057 156 I HN -0.001 nan 8.210 nan 0.000 0.413 157 V N 0.550 120.450 119.914 -0.023 0.000 2.358 157 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 157 V C 2.327 178.409 176.094 -0.020 0.000 1.047 157 V CA 1.778 64.064 62.300 -0.025 0.000 1.035 157 V CB -0.644 31.164 31.823 -0.026 0.000 0.658 157 V HN 0.420 nan 8.190 nan 0.000 0.452 158 E N -0.397 119.793 120.200 -0.016 0.000 2.077 158 E HA -0.277 4.072 4.350 -0.000 0.000 0.193 158 E C 2.176 178.768 176.600 -0.013 0.000 0.989 158 E CA 1.730 58.122 56.400 -0.014 0.000 0.800 158 E CB -0.211 29.482 29.700 -0.012 0.000 0.746 158 E HN 0.566 nan 8.360 nan 0.000 0.452 159 M N 0.753 120.346 119.600 -0.012 0.000 2.086 159 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 159 M C 2.150 178.442 176.300 -0.013 0.000 1.067 159 M CA 1.575 56.869 55.300 -0.011 0.000 1.116 159 M CB -0.057 32.539 32.600 -0.007 0.000 1.348 159 M HN 0.074 nan 8.290 nan 0.000 0.407 160 I N 0.119 120.679 120.570 -0.017 0.000 2.226 160 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 160 I C 2.432 178.537 176.117 -0.021 0.000 1.100 160 I CA 1.487 62.775 61.300 -0.021 0.000 1.374 160 I CB -0.550 37.433 38.000 -0.028 0.000 1.057 160 I HN 0.472 nan 8.210 nan 0.000 0.413 161 Q N 0.190 119.978 119.800 -0.019 0.000 1.993 161 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 161 Q C 2.430 178.422 176.000 -0.014 0.000 0.984 161 Q CA 1.781 57.574 55.803 -0.017 0.000 0.837 161 Q CB -0.363 28.365 28.738 -0.016 0.000 0.902 161 Q HN 0.337 nan 8.270 nan 0.000 0.423 162 V N 1.271 121.178 119.914 -0.013 0.000 2.282 162 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 162 V C 2.057 178.145 176.094 -0.010 0.000 1.057 162 V CA 1.741 64.034 62.300 -0.010 0.000 1.032 162 V CB -0.491 31.327 31.823 -0.009 0.000 0.645 162 V HN 0.389 nan 8.190 nan 0.000 0.447 163 Q N -0.070 119.723 119.800 -0.011 0.000 2.444 163 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 163 Q C 0.388 176.381 176.000 -0.013 0.000 0.948 163 Q CA 0.721 56.517 55.803 -0.010 0.000 0.946 163 Q CB -0.609 28.123 28.738 -0.009 0.000 1.027 163 Q HN 1.103 nan 8.270 nan 0.000 0.513 164 D N -0.762 119.629 120.400 -0.015 0.000 2.735 164 D HA -0.217 4.423 4.640 -0.000 0.000 0.235 164 D C -0.915 175.373 176.300 -0.021 0.000 1.175 164 D CA 0.233 54.222 54.000 -0.018 0.000 0.683 164 D CB -1.885 38.906 40.800 -0.015 0.000 1.008 164 D HN 0.212 nan 8.370 nan 0.000 0.416 165 L N -0.325 120.884 121.223 -0.024 0.000 2.326 165 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 165 L C -0.744 176.102 176.870 -0.040 0.000 1.092 165 L CA -2.041 52.782 54.840 -0.028 0.000 0.810 165 L CB 0.779 42.822 42.059 -0.026 0.000 1.153 165 L HN -0.062 nan 8.230 nan 0.000 0.439 166 P HA -0.124 nan 4.420 nan 0.000 0.216 166 P C 0.273 177.517 177.300 -0.094 0.000 1.153 166 P CA 0.573 63.636 63.100 -0.062 0.000 0.858 166 P CB -0.040 31.627 31.700 -0.055 0.000 0.789 167 V N 0.569 120.427 119.914 -0.094 0.000 2.992 167 V HA -0.187 3.933 4.120 -0.000 0.000 0.294 167 V C 0.833 176.838 176.094 -0.149 0.000 1.254 167 V CA 0.787 63.010 62.300 -0.129 0.000 1.359 167 V CB -0.492 31.285 31.823 -0.076 0.000 0.914 167 V HN 0.134 nan 8.190 nan 0.000 0.519 168 K N 2.441 122.705 120.400 -0.226 0.000 2.156 168 K HA 0.673 4.993 4.320 -0.000 0.000 0.254 168 K C -1.130 175.419 176.600 -0.085 0.000 0.950 168 K CA -0.837 55.343 56.287 -0.179 0.000 0.849 168 K CB 2.156 34.488 32.500 -0.279 0.000 1.100 168 K HN 0.433 nan 8.250 nan 0.000 0.434 169 V N 4.141 124.018 119.914 -0.062 0.000 2.370 169 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 169 V C -0.079 175.969 176.094 -0.076 0.000 1.029 169 V CA -0.646 61.620 62.300 -0.056 0.000 0.870 169 V CB 0.790 32.576 31.823 -0.063 0.000 0.984 169 V HN 0.614 nan 8.190 nan 0.000 0.451 170 I N 4.492 125.008 120.570 -0.089 0.000 2.307 170 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 170 I C 0.727 176.714 176.117 -0.216 0.000 1.021 170 I CA -0.400 60.795 61.300 -0.174 0.000 1.224 170 I CB 1.478 39.358 38.000 -0.199 0.000 1.376 170 I HN 0.672 nan 8.210 nan 0.000 0.470 171 A N 6.036 128.728 122.820 -0.215 0.000 2.395 171 A HA 0.678 4.998 4.320 -0.000 0.000 0.286 171 A C 0.318 177.723 177.584 -0.298 0.000 1.193 171 A CA -0.111 51.786 52.037 -0.233 0.000 0.852 171 A CB 0.059 18.949 19.000 -0.183 0.000 1.118 171 A HN 0.809 nan 8.150 nan 0.000 0.524 172 A N 2.130 124.698 122.820 -0.420 0.000 2.312 172 A HA 0.794 5.114 4.320 -0.000 0.000 0.310 172 A C 0.866 178.178 177.584 -0.454 0.000 1.139 172 A CA 0.089 51.809 52.037 -0.528 0.000 0.886 172 A CB 0.465 18.894 19.000 -0.951 0.000 1.350 172 A HN 2.244 nan 8.150 nan 0.000 0.479 173 S N -0.858 114.640 115.700 -0.336 0.000 3.711 173 S HA -0.106 4.364 4.470 -0.000 0.000 0.374 173 S C -0.156 174.355 174.600 -0.149 0.000 0.969 173 S CA 0.273 58.414 58.200 -0.098 0.000 1.198 173 S CB -1.706 61.539 63.200 0.076 0.000 0.903 173 S HN 0.649 nan 8.310 nan 0.000 0.493 174 I N 3.185 123.679 120.570 -0.127 0.000 2.325 174 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 174 I C 1.504 177.648 176.117 0.045 0.000 1.019 174 I CA -0.140 61.108 61.300 -0.086 0.000 1.302 174 I CB 1.109 39.054 38.000 -0.092 0.000 1.401 174 I HN 0.383 nan 8.210 nan 0.000 0.485 175 R N 4.568 125.182 120.500 0.191 0.000 2.282 175 R HA 0.141 4.481 4.340 -0.000 0.000 0.195 175 R C -0.124 176.206 176.300 0.050 0.000 0.909 175 R CA 0.220 56.387 56.100 0.111 0.000 1.039 175 R CB -0.031 30.388 30.300 0.198 0.000 1.015 175 R HN 0.854 nan 8.270 nan 0.000 0.513 176 H N -4.874 114.224 119.070 0.045 0.000 2.967 176 H HA 0.321 4.877 4.556 -0.000 0.000 0.318 176 H C -2.682 172.606 175.328 -0.067 0.000 1.375 176 H CA -1.668 54.339 56.048 -0.069 0.000 1.132 176 H CB 0.648 30.311 29.762 -0.166 0.000 1.848 176 H HN -0.369 nan 8.280 nan 0.000 0.524 177 P HA -0.201 nan 4.420 nan 0.000 0.215 177 P C 1.390 178.768 177.300 0.129 0.000 1.163 177 P CA 1.541 64.698 63.100 0.096 0.000 0.894 177 P CB 0.193 31.936 31.700 0.072 0.000 0.791 178 R N -1.365 119.271 120.500 0.228 0.000 2.200 178 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 178 R C 2.224 178.635 176.300 0.184 0.000 1.127 178 R CA 1.323 57.525 56.100 0.169 0.000 0.989 178 R CB -1.569 28.793 30.300 0.104 0.000 0.869 178 R HN 0.545 nan 8.270 nan 0.000 0.459 179 H N -0.721 118.388 119.070 0.065 0.000 2.389 179 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 179 H C 2.017 177.295 175.328 -0.083 0.000 1.081 179 H CA 1.077 57.051 56.048 -0.124 0.000 1.345 179 H CB 0.409 29.938 29.762 -0.388 0.000 1.393 179 H HN -0.096 nan 8.280 nan 0.000 0.520 180 V N 0.137 120.083 119.914 0.052 0.000 2.307 180 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 180 V C 2.268 178.364 176.094 0.003 0.000 1.045 180 V CA 2.179 64.469 62.300 -0.015 0.000 1.024 180 V CB -0.510 31.276 31.823 -0.062 0.000 0.651 180 V HN 0.528 nan 8.190 nan 0.000 0.449 181 T N -0.582 113.990 114.554 0.029 0.000 2.746 181 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 181 T C 1.855 176.574 174.700 0.032 0.000 1.039 181 T CA 1.761 63.878 62.100 0.028 0.000 1.142 181 T CB -0.188 68.704 68.868 0.039 0.000 0.866 181 T HN 0.606 nan 8.240 nan 0.000 0.444 182 E N 0.934 121.167 120.200 0.055 0.000 2.072 182 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 182 E C 2.358 178.971 176.600 0.023 0.000 0.985 182 E CA 0.922 57.355 56.400 0.054 0.000 0.801 182 E CB -0.203 29.557 29.700 0.101 0.000 0.750 182 E HN 0.479 nan 8.360 nan 0.000 0.452 183 A N 0.870 123.693 122.820 0.006 0.000 1.969 183 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 183 A C 2.294 179.863 177.584 -0.026 0.000 1.169 183 A CA 1.552 53.572 52.037 -0.028 0.000 0.635 183 A CB -0.558 18.406 19.000 -0.061 0.000 0.810 183 A HN 0.402 nan 8.150 nan 0.000 0.445 184 A N -0.135 122.676 122.820 -0.015 0.000 1.854 184 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 184 A C 2.110 179.691 177.584 -0.006 0.000 1.192 184 A CA 1.319 53.349 52.037 -0.012 0.000 0.611 184 A CB -0.640 18.357 19.000 -0.006 0.000 0.832 184 A HN 0.432 nan 8.150 nan 0.000 0.442 185 L N -0.496 120.728 121.223 0.001 0.000 2.127 185 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 185 L C 2.396 179.265 176.870 -0.001 0.000 1.089 185 L CA 0.852 55.694 54.840 0.003 0.000 0.757 185 L CB -0.424 41.640 42.059 0.010 0.000 0.899 185 L HN 0.372 nan 8.230 nan 0.000 0.434 186 L N -0.736 120.485 121.223 -0.003 0.000 2.291 186 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 186 L C 1.402 178.263 176.870 -0.014 0.000 1.120 186 L CA 0.870 55.705 54.840 -0.008 0.000 0.799 186 L CB -0.338 41.715 42.059 -0.010 0.000 0.925 186 L HN 0.512 nan 8.230 nan 0.000 0.446 187 G N -0.474 108.315 108.800 -0.018 0.000 2.141 187 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.164 187 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.164 187 G C 0.221 175.103 174.900 -0.031 0.000 1.009 187 G CA -0.235 44.853 45.100 -0.021 0.000 0.677 187 G HN 0.433 nan 8.290 nan 0.000 0.508 188 A N -0.198 122.598 122.820 -0.039 0.000 2.425 188 A HA 0.592 4.912 4.320 -0.000 0.000 0.249 188 A C 1.058 178.611 177.584 -0.052 0.000 1.084 188 A CA 0.987 52.990 52.037 -0.056 0.000 0.781 188 A CB 0.322 19.277 19.000 -0.075 0.000 1.019 188 A HN 0.283 nan 8.150 nan 0.000 0.490 189 D N 0.486 120.851 120.400 -0.058 0.000 2.137 189 D HA 0.117 4.757 4.640 -0.000 0.000 0.202 189 D C 0.149 176.411 176.300 -0.062 0.000 0.970 189 D CA 1.322 55.293 54.000 -0.047 0.000 0.837 189 D CB 0.007 40.779 40.800 -0.047 0.000 0.981 189 D HN 0.559 nan 8.370 nan 0.000 0.475 190 I N -0.304 120.195 120.570 -0.118 0.000 2.769 190 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 190 I C -1.263 174.721 176.117 -0.222 0.000 1.128 190 I CA -1.260 59.911 61.300 -0.215 0.000 1.031 190 I CB 2.485 40.214 38.000 -0.452 0.000 1.235 190 I HN -0.194 nan 8.210 nan 0.000 0.423 191 A N 2.748 125.448 122.820 -0.200 0.000 2.332 191 A HA 0.678 4.998 4.320 -0.000 0.000 0.300 191 A C -0.583 176.916 177.584 -0.142 0.000 1.153 191 A CA -0.496 51.437 52.037 -0.173 0.000 0.764 191 A CB 1.482 20.401 19.000 -0.135 0.000 1.174 191 A HN 0.600 nan 8.150 nan 0.000 0.467 192 T N 4.378 118.842 114.554 -0.150 0.000 2.767 192 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 192 T C -0.201 174.471 174.700 -0.046 0.000 0.973 192 T CA -0.332 61.747 62.100 -0.034 0.000 0.996 192 T CB -0.005 68.836 68.868 -0.045 0.000 0.927 192 T HN 0.871 nan 8.240 nan 0.000 0.456 193 M N 4.440 124.053 119.600 0.022 0.000 2.664 193 M HA 0.725 5.205 4.480 -0.000 0.000 0.279 193 M C -3.045 173.322 176.300 0.112 0.000 1.275 193 M CA -2.377 52.928 55.300 0.008 0.000 0.829 193 M CB 2.206 34.746 32.600 -0.100 0.000 1.727 193 M HN 0.216 nan 8.290 nan 0.000 0.459 194 P HA 0.091 nan 4.420 nan 0.000 0.276 194 P C 0.082 177.513 177.300 0.218 0.000 1.244 194 P CA 0.094 63.282 63.100 0.147 0.000 0.801 194 P CB 0.646 32.413 31.700 0.113 0.000 1.006 195 H N 2.234 121.372 119.070 0.113 0.000 2.353 195 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 195 H C 1.674 177.081 175.328 0.132 0.000 1.103 195 H CA 2.590 58.694 56.048 0.094 0.000 1.293 195 H CB -0.306 29.456 29.762 0.000 0.000 1.372 195 H HN 0.473 nan 8.280 nan 0.000 0.501 196 A N 0.517 123.437 122.820 0.166 0.000 1.908 196 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 196 A C 2.919 180.549 177.584 0.077 0.000 1.181 196 A CA 1.985 54.088 52.037 0.111 0.000 0.627 196 A CB -0.982 18.093 19.000 0.125 0.000 0.818 196 A HN 0.319 nan 8.150 nan 0.000 0.445 197 V N -1.498 118.466 119.914 0.082 0.000 2.295 197 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 197 V C 2.261 178.391 176.094 0.060 0.000 1.049 197 V CA 2.055 64.386 62.300 0.052 0.000 1.024 197 V CB -1.045 30.781 31.823 0.005 0.000 0.648 197 V HN 0.569 nan 8.190 nan 0.000 0.447 198 F N 0.713 120.639 119.950 -0.040 0.000 2.063 198 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 198 F C 2.475 178.308 175.800 0.055 0.000 1.109 198 F CA 1.674 59.652 58.000 -0.037 0.000 1.212 198 F CB -0.134 38.737 39.000 -0.215 0.000 0.973 198 F HN 0.016 nan 8.300 nan 0.000 0.480 199 K N 0.198 120.707 120.400 0.181 0.000 2.519 199 K HA -0.153 4.167 4.320 -0.000 0.000 0.196 199 K C 1.417 178.126 176.600 0.181 0.000 1.041 199 K CA 1.013 57.423 56.287 0.205 0.000 0.954 199 K CB -0.339 32.188 32.500 0.044 0.000 0.774 199 K HN 0.530 nan 8.250 nan 0.000 0.480 200 Q N -0.480 119.408 119.800 0.146 0.000 2.350 200 Q HA 0.213 4.553 4.340 -0.000 0.000 0.225 200 Q C 1.912 177.971 176.000 0.098 0.000 0.878 200 Q CA -0.187 55.677 55.803 0.102 0.000 0.935 200 Q CB 0.364 29.146 28.738 0.074 0.000 1.099 200 Q HN 0.135 nan 8.270 nan 0.000 0.527 201 L N 1.140 122.437 121.223 0.123 0.000 2.043 201 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 201 L C 1.964 178.892 176.870 0.097 0.000 1.075 201 L CA 1.426 56.326 54.840 0.100 0.000 0.752 201 L CB -0.417 41.709 42.059 0.111 0.000 0.891 201 L HN 0.363 nan 8.230 nan 0.000 0.432 202 L N -3.194 118.089 121.223 0.101 0.000 2.700 202 L HA 0.237 4.577 4.340 -0.000 0.000 0.234 202 L C 0.261 177.166 176.870 0.058 0.000 1.156 202 L CA -0.367 54.506 54.840 0.055 0.000 0.946 202 L CB -0.183 41.873 42.059 -0.005 0.000 1.216 202 L HN -0.064 nan 8.230 nan 0.000 0.493 203 K N 2.171 122.612 120.400 0.069 0.000 2.416 203 K HA 0.194 4.514 4.320 -0.000 0.000 0.283 203 K C -0.808 175.858 176.600 0.109 0.000 1.037 203 K CA 0.293 56.617 56.287 0.061 0.000 0.995 203 K CB 0.374 32.895 32.500 0.036 0.000 0.938 203 K HN 0.275 nan 8.250 nan 0.000 0.475 204 H N 3.892 122.959 119.070 -0.005 0.000 3.137 204 H HA 0.089 4.645 4.556 -0.000 0.000 0.336 204 H C -2.201 173.122 175.328 -0.008 0.000 1.055 204 H CA -1.256 54.788 56.048 -0.006 0.000 1.349 204 H CB 2.266 32.024 29.762 -0.008 0.000 1.939 204 H HN 0.222 nan 8.280 nan 0.000 0.487 205 P HA -0.091 nan 4.420 nan 0.000 0.218 205 P C 1.632 179.002 177.300 0.117 0.000 1.148 205 P CA 0.693 63.779 63.100 -0.024 0.000 0.822 205 P CB 0.685 32.322 31.700 -0.104 0.000 0.784 206 L N -1.090 120.348 121.223 0.359 0.000 2.179 206 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 206 L C 2.397 179.335 176.870 0.114 0.000 1.096 206 L CA 1.454 56.422 54.840 0.214 0.000 0.779 206 L CB -1.221 40.959 42.059 0.201 0.000 0.922 206 L HN 0.022 nan 8.230 nan 0.000 0.443 207 T N -1.128 113.505 114.554 0.132 0.000 2.777 207 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 207 T C 1.464 176.184 174.700 0.034 0.000 1.040 207 T CA 1.195 63.321 62.100 0.044 0.000 1.141 207 T CB -0.166 68.725 68.868 0.038 0.000 0.868 207 T HN 0.330 nan 8.240 nan 0.000 0.444 208 D N 1.493 121.921 120.400 0.048 0.000 2.092 208 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 208 D C 2.193 178.504 176.300 0.018 0.000 0.994 208 D CA 1.415 55.429 54.000 0.024 0.000 0.828 208 D CB -0.237 40.576 40.800 0.021 0.000 0.963 208 D HN 0.507 nan 8.370 nan 0.000 0.450 209 I N -1.373 119.213 120.570 0.026 0.000 2.756 209 I HA 0.019 4.189 4.170 -0.000 0.000 0.262 209 I C 2.035 178.159 176.117 0.013 0.000 1.225 209 I CA 1.339 62.650 61.300 0.018 0.000 1.472 209 I CB -0.391 37.622 38.000 0.022 0.000 1.094 209 I HN -0.179 nan 8.210 nan 0.000 0.454 210 G N 1.630 110.438 108.800 0.014 0.000 2.813 210 G HA2 0.243 4.203 3.960 -0.000 0.000 0.209 210 G HA3 0.243 4.203 3.960 -0.000 0.000 0.209 210 G C 0.723 175.622 174.900 -0.002 0.000 1.150 210 G CA -0.019 45.083 45.100 0.003 0.000 0.785 210 G HN 0.292 nan 8.290 nan 0.000 0.535 211 L N 0.000 121.222 121.223 -0.001 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 211 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502