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 3pca_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.411 121.983 120.570 0.002 0.000 2.416 2 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 2 I C 0.199 176.317 176.117 0.002 0.000 1.051 2 I CA -0.075 61.227 61.300 0.002 0.000 1.375 2 I CB 0.656 38.658 38.000 0.002 0.000 1.407 2 I HN 0.292 nan 8.210 nan 0.000 0.516 3 E N 5.657 125.858 120.200 0.001 0.000 2.187 3 E HA 0.476 4.825 4.350 -0.001 0.000 0.268 3 E C -0.529 176.071 176.600 0.001 0.000 0.896 3 E CA -0.910 55.491 56.400 0.001 0.000 0.766 3 E CB 2.671 32.372 29.700 0.001 0.000 1.142 3 E HN 0.231 nan 8.360 nan 0.000 0.408 4 L N 1.296 122.520 121.223 0.001 0.000 2.569 4 L HA 0.401 4.740 4.340 -0.001 0.000 0.247 4 L C 0.354 177.224 176.870 0.001 0.000 1.135 4 L CA -0.697 54.144 54.840 0.001 0.000 0.812 4 L CB 0.202 42.262 42.059 0.002 0.000 1.431 4 L HN 0.441 nan 8.230 nan 0.000 0.499 5 L N 2.451 123.674 121.223 0.000 0.000 2.426 5 L HA 0.229 4.569 4.340 -0.001 0.000 0.271 5 L C -1.793 175.077 176.870 0.000 0.000 1.169 5 L CA -1.619 53.221 54.840 -0.000 0.000 0.836 5 L CB 0.082 42.141 42.059 -0.001 0.000 1.112 5 L HN 0.483 nan 8.230 nan 0.000 0.465 6 P HA 0.081 nan 4.420 nan 0.000 0.275 6 P C -0.642 176.659 177.300 0.001 0.000 1.227 6 P CA -0.451 62.649 63.100 0.000 0.000 0.781 6 P CB 0.803 32.503 31.700 -0.001 0.000 0.906 7 E N 1.285 121.487 120.200 0.003 0.000 2.398 7 E HA 0.076 4.426 4.350 -0.001 0.000 0.263 7 E C -0.445 176.159 176.600 0.006 0.000 1.046 7 E CA -0.281 56.123 56.400 0.006 0.000 0.908 7 E CB 0.415 30.121 29.700 0.010 0.000 0.963 7 E HN 0.339 nan 8.360 nan 0.000 0.431 8 T N 5.974 120.532 114.554 0.008 0.000 2.902 8 T HA 0.112 4.462 4.350 -0.001 0.000 0.301 8 T C -2.192 172.516 174.700 0.013 0.000 1.012 8 T CA -0.869 61.235 62.100 0.008 0.000 1.151 8 T CB 0.475 69.347 68.868 0.007 0.000 0.946 8 T HN 0.408 nan 8.240 nan 0.000 0.542 9 P HA 0.200 nan 4.420 nan 0.000 0.268 9 P C -0.247 177.065 177.300 0.020 0.000 1.205 9 P CA -0.321 62.785 63.100 0.010 0.000 0.771 9 P CB 0.543 32.245 31.700 0.003 0.000 0.858 10 S N 2.109 117.825 115.700 0.027 0.000 2.603 10 S HA 0.258 4.728 4.470 -0.001 0.000 0.268 10 S C -0.552 174.068 174.600 0.034 0.000 1.317 10 S CA -0.357 57.874 58.200 0.051 0.000 1.012 10 S CB -0.028 63.211 63.200 0.065 0.000 0.926 10 S HN 0.303 nan 8.310 nan 0.000 0.539 11 Q N 1.165 120.993 119.800 0.046 0.000 2.416 11 Q HA 0.265 4.605 4.340 -0.001 0.000 0.281 11 Q C -0.474 175.553 176.000 0.045 0.000 1.067 11 Q CA -0.630 55.190 55.803 0.028 0.000 0.809 11 Q CB 1.556 30.302 28.738 0.014 0.000 1.418 11 Q HN 0.775 nan 8.270 nan 0.000 0.411 12 T N -0.084 114.486 114.554 0.027 0.000 2.906 12 T HA 0.174 4.524 4.350 -0.001 0.000 0.320 12 T C 1.197 175.916 174.700 0.032 0.000 1.088 12 T CA 0.815 62.937 62.100 0.036 0.000 1.120 12 T CB 0.545 69.415 68.868 0.004 0.000 1.000 12 T HN 0.635 nan 8.240 nan 0.000 0.550 13 A N 3.139 125.989 122.820 0.050 0.000 2.014 13 A HA 0.471 4.791 4.320 -0.001 0.000 0.218 13 A C 1.453 178.995 177.584 -0.070 0.000 1.163 13 A CA 1.102 53.124 52.037 -0.025 0.000 0.652 13 A CB -1.380 17.604 19.000 -0.026 0.000 0.808 13 A HN 2.026 nan 8.150 nan 0.000 0.449 14 G N -1.678 107.086 108.800 -0.060 0.000 2.746 14 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.685 14 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.685 14 G C -1.403 173.383 174.900 -0.189 0.000 1.350 14 G CA -0.176 44.856 45.100 -0.115 0.000 0.837 14 G HN 0.189 nan 8.290 nan 0.000 0.564 15 P HA 0.002 nan 4.420 nan 0.000 0.225 15 P C 0.712 177.770 177.300 -0.405 0.000 1.156 15 P CA 1.356 64.190 63.100 -0.444 0.000 0.787 15 P CB 0.032 31.315 31.700 -0.695 0.000 0.802 16 Y N -0.918 119.373 120.300 -0.014 0.000 2.532 16 Y HA 0.131 4.681 4.550 -0.001 0.000 0.283 16 Y C 2.277 178.139 175.900 -0.064 0.000 1.181 16 Y CA -0.889 57.217 58.100 0.010 0.000 1.256 16 Y CB -1.238 37.219 38.460 -0.005 0.000 1.112 16 Y HN -0.223 nan 8.280 nan 0.000 0.521 17 V N 0.276 120.114 119.914 -0.127 0.000 2.370 17 V HA -0.393 3.727 4.120 -0.001 0.000 0.252 17 V C 1.892 177.817 176.094 -0.281 0.000 1.068 17 V CA 2.459 64.583 62.300 -0.294 0.000 1.061 17 V CB -0.269 31.279 31.823 -0.459 0.000 0.656 17 V HN 0.558 nan 8.190 nan 0.000 0.455 18 H N 0.405 119.501 119.070 0.043 0.000 2.357 18 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 18 H C 2.292 177.633 175.328 0.023 0.000 1.108 18 H CA 2.489 58.584 56.048 0.078 0.000 1.273 18 H CB -0.491 29.408 29.762 0.228 0.000 1.367 18 H HN 0.658 nan 8.280 nan 0.000 0.498 19 I N -0.560 120.097 120.570 0.146 0.000 2.335 19 I HA -0.156 4.014 4.170 -0.001 0.000 0.251 19 I C 2.257 178.376 176.117 0.002 0.000 1.129 19 I CA 2.075 63.415 61.300 0.067 0.000 1.402 19 I CB -0.381 37.654 38.000 0.057 0.000 1.069 19 I HN 0.268 nan 8.210 nan 0.000 0.424 20 G N 1.219 109.991 108.800 -0.046 0.000 2.510 20 G HA2 0.165 4.125 3.960 -0.001 0.000 0.212 20 G HA3 0.165 4.125 3.960 -0.001 0.000 0.212 20 G C 1.469 176.312 174.900 -0.095 0.000 1.151 20 G CA 0.248 45.298 45.100 -0.083 0.000 0.817 20 G HN 0.438 nan 8.290 nan 0.000 0.534 21 L N -0.319 120.817 121.223 -0.145 0.000 2.858 21 L HA 0.545 4.885 4.340 -0.001 0.000 0.251 21 L C 0.738 177.694 176.870 0.143 0.000 1.149 21 L CA 0.137 54.924 54.840 -0.088 0.000 0.955 21 L CB 0.918 42.639 42.059 -0.564 0.000 1.289 21 L HN 0.191 nan 8.230 nan 0.000 0.542 22 A N -0.155 122.721 122.820 0.093 0.000 3.399 22 A HA 0.392 4.711 4.320 -0.001 0.000 0.262 22 A C 0.436 177.979 177.584 -0.069 0.000 1.145 22 A CA -0.355 51.701 52.037 0.032 0.000 0.916 22 A CB 0.018 19.250 19.000 0.385 0.000 1.360 22 A HN 0.051 nan 8.150 nan 0.000 0.628 23 L N 0.574 121.733 121.223 -0.107 0.000 1.978 23 L HA -0.246 4.093 4.340 -0.001 0.000 0.218 23 L C 2.487 179.281 176.870 -0.125 0.000 1.075 23 L CA 2.633 57.422 54.840 -0.084 0.000 0.767 23 L CB -0.739 41.280 42.059 -0.066 0.000 0.890 23 L HN 0.731 nan 8.230 nan 0.000 0.434 24 E N -0.565 119.490 120.200 -0.242 0.000 2.048 24 E HA -0.333 4.017 4.350 -0.001 0.000 0.202 24 E C 2.231 178.721 176.600 -0.183 0.000 1.021 24 E CA 1.494 57.757 56.400 -0.229 0.000 0.825 24 E CB -0.426 29.073 29.700 -0.336 0.000 0.756 24 E HN 0.545 nan 8.360 nan 0.000 0.454 25 A N 1.521 124.192 122.820 -0.249 0.000 1.917 25 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 25 A C 2.399 179.907 177.584 -0.126 0.000 1.182 25 A CA 1.971 53.840 52.037 -0.281 0.000 0.633 25 A CB -0.681 18.104 19.000 -0.358 0.000 0.819 25 A HN 0.320 nan 8.150 nan 0.000 0.448 26 A N -1.732 121.108 122.820 0.032 0.000 2.121 26 A HA 0.342 4.661 4.320 -0.001 0.000 0.218 26 A C 1.864 179.513 177.584 0.109 0.000 1.154 26 A CA 1.454 53.593 52.037 0.170 0.000 0.679 26 A CB -1.073 18.024 19.000 0.163 0.000 0.795 26 A HN 2.096 nan 8.150 nan 0.000 0.458 27 G N -0.877 107.944 108.800 0.035 0.000 2.248 27 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.252 27 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.252 27 G C -0.477 174.426 174.900 0.004 0.000 1.085 27 G CA 0.125 45.236 45.100 0.019 0.000 0.845 27 G HN 0.494 nan 8.290 nan 0.000 0.494 28 N N 0.265 118.958 118.700 -0.012 0.000 2.265 28 N HA 0.617 5.356 4.740 -0.001 0.000 0.300 28 N C -2.544 172.947 175.510 -0.032 0.000 1.148 28 N CA -1.491 51.550 53.050 -0.016 0.000 0.772 28 N CB 2.337 40.819 38.487 -0.008 0.000 1.434 28 N HN 0.076 nan 8.380 nan 0.000 0.481 29 P HA 0.027 nan 4.420 nan 0.000 0.265 29 P C -0.186 177.095 177.300 -0.032 0.000 1.193 29 P CA 0.130 63.214 63.100 -0.026 0.000 0.765 29 P CB 0.158 31.847 31.700 -0.017 0.000 0.823 30 T N 1.614 116.146 114.554 -0.037 0.000 2.897 30 T HA 0.545 4.894 4.350 -0.001 0.000 0.278 30 T C 0.547 175.238 174.700 -0.015 0.000 0.981 30 T CA -0.844 61.233 62.100 -0.038 0.000 0.973 30 T CB 1.329 70.162 68.868 -0.059 0.000 1.092 30 T HN 0.266 nan 8.240 nan 0.000 0.543 31 R N -0.176 120.322 120.500 -0.003 0.000 2.602 31 R HA 0.360 4.700 4.340 -0.001 0.000 0.237 31 R C 1.162 177.473 176.300 0.018 0.000 1.219 31 R CA -0.814 55.291 56.100 0.009 0.000 1.121 31 R CB 0.218 30.527 30.300 0.015 0.000 1.408 31 R HN 0.625 nan 8.270 nan 0.000 0.559 32 D N 0.992 121.406 120.400 0.024 0.000 2.103 32 D HA -0.158 4.482 4.640 -0.001 0.000 0.190 32 D C -0.067 176.262 176.300 0.047 0.000 0.997 32 D CA 1.754 55.773 54.000 0.030 0.000 0.833 32 D CB 0.227 41.045 40.800 0.030 0.000 0.961 32 D HN 0.347 nan 8.370 nan 0.000 0.447 33 Q N 0.465 120.300 119.800 0.060 0.000 2.316 33 Q HA 0.362 4.702 4.340 -0.001 0.000 0.264 33 Q C -0.671 175.394 176.000 0.108 0.000 0.987 33 Q CA -0.497 55.362 55.803 0.093 0.000 0.852 33 Q CB 2.231 31.032 28.738 0.105 0.000 1.287 33 Q HN -0.007 nan 8.270 nan 0.000 0.448 34 E N 2.324 122.610 120.200 0.144 0.000 2.314 34 E HA 0.403 4.753 4.350 -0.001 0.000 0.272 34 E C -0.867 175.899 176.600 0.278 0.000 0.884 34 E CA -0.678 55.822 56.400 0.167 0.000 0.753 34 E CB 2.303 32.071 29.700 0.112 0.000 1.213 34 E HN 0.540 nan 8.360 nan 0.000 0.432 35 I N 2.501 123.250 120.570 0.298 0.000 2.337 35 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 35 I C 0.320 176.723 176.117 0.476 0.000 1.046 35 I CA -0.173 61.340 61.300 0.355 0.000 1.324 35 I CB 0.706 38.827 38.000 0.202 0.000 1.409 35 I HN 0.289 nan 8.210 nan 0.000 0.494 36 W N 6.113 127.506 121.300 0.155 0.000 3.831 36 W HA 0.196 4.855 4.660 -0.001 0.000 0.369 36 W C 0.120 176.682 176.519 0.071 0.000 1.128 36 W CA -0.510 56.897 57.345 0.103 0.000 0.988 36 W CB 1.268 30.794 29.460 0.112 0.000 1.678 36 W HN 0.524 nan 8.180 nan 0.000 0.619 37 N N 1.902 120.178 118.700 -0.708 0.000 2.322 37 N HA 0.015 4.755 4.740 -0.001 0.000 0.216 37 N C -0.384 175.083 175.510 -0.072 0.000 1.144 37 N CA 0.010 52.759 53.050 -0.502 0.000 0.830 37 N CB -0.154 37.870 38.487 -0.773 0.000 1.034 37 N HN 0.288 nan 8.380 nan 0.000 0.484 38 R N 0.508 121.044 120.500 0.060 0.000 2.352 38 R HA 0.289 4.629 4.340 -0.001 0.000 0.304 38 R C -0.134 176.207 176.300 0.069 0.000 1.104 38 R CA -0.497 55.691 56.100 0.146 0.000 0.991 38 R CB 0.402 30.797 30.300 0.158 0.000 1.140 38 R HN -0.050 nan 8.270 nan 0.000 0.540 39 L N 2.522 123.763 121.223 0.031 0.000 2.209 39 L HA 0.309 4.649 4.340 -0.001 0.000 0.207 39 L C 0.774 177.600 176.870 -0.073 0.000 1.094 39 L CA 1.171 55.949 54.840 -0.102 0.000 0.790 39 L CB -0.019 41.954 42.059 -0.143 0.000 0.932 39 L HN 0.629 nan 8.230 nan 0.000 0.447 40 A N -0.655 122.235 122.820 0.117 0.000 2.342 40 A HA 0.561 4.881 4.320 -0.001 0.000 0.323 40 A C -0.248 177.432 177.584 0.161 0.000 1.125 40 A CA -0.622 51.528 52.037 0.187 0.000 0.785 40 A CB 0.699 19.744 19.000 0.075 0.000 1.221 40 A HN 0.029 nan 8.150 nan 0.000 0.463 41 K N 2.480 122.978 120.400 0.163 0.000 2.144 41 K HA 0.314 4.633 4.320 -0.001 0.000 0.270 41 K C -1.846 174.896 176.600 0.236 0.000 1.005 41 K CA -1.791 54.583 56.287 0.144 0.000 0.932 41 K CB 1.068 33.624 32.500 0.094 0.000 1.021 41 K HN 0.311 nan 8.250 nan 0.000 0.462 42 P HA -0.243 nan 4.420 nan 0.000 0.218 42 P C 0.172 177.491 177.300 0.032 0.000 1.150 42 P CA 1.446 64.587 63.100 0.068 0.000 0.841 42 P CB 0.090 31.789 31.700 -0.001 0.000 0.784 43 D N -1.507 118.940 120.400 0.079 0.000 2.434 43 D HA 0.139 4.778 4.640 -0.001 0.000 0.232 43 D C 0.014 176.382 176.300 0.113 0.000 1.166 43 D CA -0.307 53.727 54.000 0.057 0.000 0.830 43 D CB -0.283 40.536 40.800 0.032 0.000 0.960 43 D HN 0.011 nan 8.370 nan 0.000 0.497 44 A N 1.951 124.915 122.820 0.241 0.000 2.301 44 A HA 0.511 4.831 4.320 -0.001 0.000 0.298 44 A C -2.283 175.435 177.584 0.222 0.000 1.185 44 A CA -1.381 50.773 52.037 0.195 0.000 0.830 44 A CB 0.655 19.751 19.000 0.159 0.000 1.112 44 A HN 0.083 nan 8.150 nan 0.000 0.508 45 P HA 0.388 nan 4.420 nan 0.000 0.268 45 P C 0.517 177.776 177.300 -0.069 0.000 1.208 45 P CA 1.286 64.385 63.100 -0.002 0.000 0.777 45 P CB 0.674 32.335 31.700 -0.065 0.000 0.875 46 G N 0.921 109.695 108.800 -0.043 0.000 2.603 46 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 46 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 46 G C -1.058 173.860 174.900 0.030 0.000 1.286 46 G CA -0.703 44.341 45.100 -0.094 0.000 0.871 46 G HN 0.697 nan 8.290 nan 0.000 0.568 47 E N 0.528 120.711 120.200 -0.028 0.000 2.070 47 E HA 0.259 4.608 4.350 -0.001 0.000 0.282 47 E C 0.436 177.083 176.600 0.077 0.000 1.104 47 E CA -0.457 55.968 56.400 0.041 0.000 0.876 47 E CB -0.052 29.637 29.700 -0.018 0.000 1.055 47 E HN 0.497 nan 8.360 nan 0.000 0.401 48 H N 5.050 124.111 119.070 -0.015 0.000 2.848 48 H HA 0.220 4.775 4.556 -0.001 0.000 0.341 48 H C 0.475 175.835 175.328 0.054 0.000 1.060 48 H CA 0.104 56.168 56.048 0.027 0.000 1.444 48 H CB 0.676 30.464 29.762 0.043 0.000 1.446 48 H HN 0.498 nan 8.280 nan 0.000 0.583 49 I N 0.257 120.932 120.570 0.175 0.000 3.095 49 I HA 0.389 4.559 4.170 -0.001 0.000 0.310 49 I C -1.695 174.531 176.117 0.182 0.000 1.196 49 I CA -1.381 60.030 61.300 0.185 0.000 0.985 49 I CB 2.433 40.588 38.000 0.258 0.000 1.250 49 I HN 0.265 nan 8.210 nan 0.000 0.446 50 L N 4.232 125.552 121.223 0.161 0.000 2.325 50 L HA 0.652 4.991 4.340 -0.001 0.000 0.281 50 L C -1.564 175.368 176.870 0.104 0.000 1.004 50 L CA -0.353 54.539 54.840 0.087 0.000 0.823 50 L CB 1.454 43.556 42.059 0.072 0.000 1.236 50 L HN 0.629 nan 8.230 nan 0.000 0.415 51 L N 6.531 127.796 121.223 0.070 0.000 2.317 51 L HA 0.673 5.012 4.340 -0.001 0.000 0.281 51 L C -0.663 176.139 176.870 -0.113 0.000 1.024 51 L CA -0.737 54.172 54.840 0.115 0.000 0.810 51 L CB 1.711 43.933 42.059 0.272 0.000 1.240 51 L HN 0.589 nan 8.230 nan 0.000 0.427 52 L N 0.751 121.770 121.223 -0.340 0.000 2.469 52 L HA 1.069 5.409 4.340 -0.001 0.000 0.256 52 L C -0.712 175.559 176.870 -0.999 0.000 1.006 52 L CA -0.294 54.093 54.840 -0.756 0.000 0.832 52 L CB 1.616 43.439 42.059 -0.393 0.000 1.421 52 L HN 0.660 nan 8.230 nan 0.000 0.410 53 G N 0.814 108.798 108.800 -1.360 0.000 2.368 53 G HA2 0.431 4.391 3.960 -0.001 0.000 0.293 53 G HA3 0.431 4.391 3.960 -0.001 0.000 0.293 53 G C -2.113 172.365 174.900 -0.705 0.000 1.467 53 G CA -0.621 43.975 45.100 -0.839 0.000 0.804 53 G HN 0.789 nan 8.290 nan 0.000 0.535 54 Q N -1.324 118.329 119.800 -0.245 0.000 2.416 54 Q HA 0.748 5.087 4.340 -0.001 0.000 0.279 54 Q C -1.056 174.880 176.000 -0.106 0.000 1.101 54 Q CA -1.087 54.612 55.803 -0.174 0.000 0.830 54 Q CB 3.144 31.719 28.738 -0.271 0.000 1.402 54 Q HN 0.393 nan 8.270 nan 0.000 0.445 55 V N 1.487 121.271 119.914 -0.217 0.000 2.531 55 V HA 0.418 4.537 4.120 -0.001 0.000 0.301 55 V C -1.476 174.391 176.094 -0.379 0.000 1.034 55 V CA -0.778 61.443 62.300 -0.133 0.000 0.865 55 V CB 0.896 32.760 31.823 0.068 0.000 0.995 55 V HN 0.600 nan 8.190 nan 0.000 0.424 56 Y N 2.432 122.778 120.300 0.077 0.000 2.446 56 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 56 Y C 0.342 176.271 175.900 0.049 0.000 1.055 56 Y CA -1.159 56.974 58.100 0.056 0.000 1.101 56 Y CB 1.515 39.986 38.460 0.018 0.000 1.221 56 Y HN 0.838 nan 8.280 nan 0.000 0.460 57 D N -0.287 120.226 120.400 0.189 0.000 2.506 57 D HA 0.245 4.885 4.640 -0.001 0.000 0.272 57 D C 1.400 177.740 176.300 0.066 0.000 1.214 57 D CA -0.502 53.562 54.000 0.105 0.000 1.067 57 D CB 0.457 41.310 40.800 0.089 0.000 1.117 57 D HN 0.636 nan 8.370 nan 0.000 0.578 58 G N -0.930 107.885 108.800 0.025 0.000 2.498 58 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 58 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 58 G C 0.993 175.852 174.900 -0.067 0.000 1.119 58 G CA 0.247 45.342 45.100 -0.009 0.000 0.766 58 G HN 0.468 nan 8.290 nan 0.000 0.552 59 N N 0.308 118.927 118.700 -0.135 0.000 2.353 59 N HA 0.099 4.839 4.740 -0.001 0.000 0.185 59 N C 1.682 176.919 175.510 -0.455 0.000 1.098 59 N CA 0.889 53.749 53.050 -0.317 0.000 0.872 59 N CB 0.442 38.680 38.487 -0.415 0.000 0.970 59 N HN 0.389 nan 8.380 nan 0.000 0.467 60 G N 0.530 109.190 108.800 -0.233 0.000 2.141 60 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 60 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 60 G C -0.405 174.553 174.900 0.096 0.000 0.982 60 G CA -0.131 44.900 45.100 -0.114 0.000 0.662 60 G HN 0.543 nan 8.290 nan 0.000 0.527 61 H N -0.535 118.661 119.070 0.210 0.000 2.487 61 H HA 0.588 5.143 4.556 -0.001 0.000 0.333 61 H C 0.931 176.370 175.328 0.186 0.000 1.114 61 H CA -1.070 55.094 56.048 0.192 0.000 1.310 61 H CB 1.253 31.078 29.762 0.105 0.000 1.462 61 H HN 0.146 nan 8.280 nan 0.000 0.516 62 L N 2.787 124.153 121.223 0.237 0.000 2.490 62 L HA 0.020 4.360 4.340 -0.001 0.000 0.274 62 L C -0.293 176.609 176.870 0.052 0.000 1.201 62 L CA -0.243 54.595 54.840 -0.003 0.000 0.869 62 L CB 0.537 42.590 42.059 -0.010 0.000 1.123 62 L HN 0.410 nan 8.230 nan 0.000 0.484 63 V N 5.281 125.201 119.914 0.011 0.000 2.304 63 V HA 0.221 4.340 4.120 -0.001 0.000 0.269 63 V C 0.959 177.121 176.094 0.114 0.000 1.036 63 V CA -0.335 62.009 62.300 0.074 0.000 0.840 63 V CB 0.924 32.789 31.823 0.071 0.000 1.036 63 V HN 0.719 nan 8.190 nan 0.000 0.466 64 R N 1.961 122.552 120.500 0.152 0.000 2.310 64 R HA 0.059 4.399 4.340 -0.001 0.000 0.202 64 R C 0.367 176.906 176.300 0.398 0.000 0.933 64 R CA 0.496 56.741 56.100 0.242 0.000 1.054 64 R CB 0.227 30.667 30.300 0.234 0.000 0.985 64 R HN 0.855 nan 8.270 nan 0.000 0.489 65 D N -0.548 120.050 120.400 0.329 0.000 2.538 65 D HA -0.013 4.626 4.640 -0.001 0.000 0.231 65 D C -0.016 176.493 176.300 0.349 0.000 1.229 65 D CA -0.376 53.889 54.000 0.441 0.000 0.828 65 D CB 0.156 41.097 40.800 0.236 0.000 1.035 65 D HN -0.063 nan 8.370 nan 0.000 0.495 66 S N -0.150 115.736 115.700 0.310 0.000 2.601 66 S HA 0.579 5.049 4.470 -0.001 0.000 0.271 66 S C -0.382 174.425 174.600 0.346 0.000 1.305 66 S CA -0.919 57.440 58.200 0.265 0.000 1.022 66 S CB 0.972 64.282 63.200 0.184 0.000 0.940 66 S HN 0.258 nan 8.310 nan 0.000 0.525 67 F N 1.679 121.710 119.950 0.135 0.000 2.547 67 F HA 0.737 5.264 4.527 -0.001 0.000 0.316 67 F C -1.950 173.935 175.800 0.142 0.000 1.121 67 F CA -1.116 56.956 58.000 0.119 0.000 0.911 67 F CB 1.061 40.091 39.000 0.050 0.000 1.179 67 F HN 0.549 nan 8.300 nan 0.000 0.443 68 L N 4.800 125.634 121.223 -0.648 0.000 2.341 68 L HA 0.592 4.932 4.340 -0.001 0.000 0.267 68 L C -0.995 175.387 176.870 -0.813 0.000 1.009 68 L CA -0.533 53.963 54.840 -0.573 0.000 0.819 68 L CB 2.297 43.978 42.059 -0.630 0.000 1.323 68 L HN 0.587 nan 8.230 nan 0.000 0.425 69 E N 1.178 121.121 120.200 -0.429 0.000 2.272 69 E HA 0.684 5.033 4.350 -0.001 0.000 0.269 69 E C -1.382 175.081 176.600 -0.228 0.000 0.877 69 E CA -0.825 55.352 56.400 -0.372 0.000 0.755 69 E CB 3.009 32.688 29.700 -0.035 0.000 1.192 69 E HN 0.389 nan 8.360 nan 0.000 0.422 70 V N -0.579 119.121 119.914 -0.357 0.000 2.864 70 V HA 0.686 4.805 4.120 -0.001 0.000 0.314 70 V C -1.099 175.081 176.094 0.144 0.000 1.073 70 V CA -0.833 61.399 62.300 -0.112 0.000 0.956 70 V CB 2.355 34.053 31.823 -0.209 0.000 1.023 70 V HN 0.838 nan 8.190 nan 0.000 0.435 71 W N 5.011 126.342 121.300 0.051 0.000 3.132 71 W HA 0.655 5.315 4.660 -0.000 0.000 0.337 71 W C -1.522 175.141 176.519 0.240 0.000 1.082 71 W CA -0.416 57.052 57.345 0.204 0.000 1.242 71 W CB 2.101 31.708 29.460 0.244 0.000 1.354 71 W HN 1.051 nan 8.180 nan 0.000 0.461 72 Q N 3.818 123.511 119.800 -0.179 0.000 2.501 72 Q HA 0.810 5.150 4.340 -0.001 0.000 0.288 72 Q C -1.440 174.194 176.000 -0.610 0.000 1.051 72 Q CA -0.974 54.673 55.803 -0.261 0.000 0.788 72 Q CB 2.126 30.782 28.738 -0.137 0.000 1.469 72 Q HN 0.375 nan 8.270 nan 0.000 0.416 73 A N 1.185 123.430 122.820 -0.958 0.000 2.286 73 A HA 0.489 4.809 4.320 -0.001 0.000 0.286 73 A C -0.379 176.879 177.584 -0.543 0.000 1.097 73 A CA -0.113 51.287 52.037 -1.062 0.000 0.821 73 A CB 0.145 18.480 19.000 -1.108 0.000 1.076 73 A HN 0.875 nan 8.150 nan 0.000 0.490 74 D N 0.708 120.796 120.400 -0.520 0.000 2.289 74 D HA 0.339 4.978 4.640 -0.001 0.000 0.266 74 D C 1.204 177.143 176.300 -0.602 0.000 1.243 74 D CA 0.293 53.775 54.000 -0.864 0.000 1.019 74 D CB -0.090 40.241 40.800 -0.782 0.000 1.126 74 D HN 0.438 nan 8.370 nan 0.000 0.541 75 A N -0.861 121.622 122.820 -0.562 0.000 2.014 75 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 75 A C 1.501 178.918 177.584 -0.278 0.000 1.163 75 A CA 0.953 52.766 52.037 -0.373 0.000 0.652 75 A CB -0.725 18.085 19.000 -0.316 0.000 0.808 75 A HN 0.473 nan 8.150 nan 0.000 0.449 76 N N -0.340 118.202 118.700 -0.263 0.000 2.383 76 N HA 0.215 4.955 4.740 -0.001 0.000 0.192 76 N C 0.957 176.354 175.510 -0.188 0.000 1.141 76 N CA 0.871 53.809 53.050 -0.187 0.000 0.851 76 N CB 0.177 38.579 38.487 -0.142 0.000 0.976 76 N HN 0.582 nan 8.380 nan 0.000 0.465 77 G N 0.508 109.154 108.800 -0.257 0.000 2.176 77 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.252 77 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.252 77 G C -0.206 174.525 174.900 -0.282 0.000 1.024 77 G CA 0.011 44.949 45.100 -0.271 0.000 0.755 77 G HN 0.425 nan 8.290 nan 0.000 0.507 78 E N -0.905 119.111 120.200 -0.306 0.000 2.199 78 E HA 0.593 4.943 4.350 -0.001 0.000 0.269 78 E C -0.737 175.692 176.600 -0.284 0.000 0.899 78 E CA -1.032 55.239 56.400 -0.216 0.000 0.772 78 E CB 0.998 30.634 29.700 -0.107 0.000 1.155 78 E HN 0.212 nan 8.360 nan 0.000 0.408 79 Y N 2.368 122.618 120.300 -0.084 0.000 2.383 79 Y HA 0.121 4.671 4.550 -0.000 0.000 0.344 79 Y C 0.040 175.939 175.900 -0.002 0.000 0.986 79 Y CA -0.492 57.523 58.100 -0.142 0.000 1.175 79 Y CB 0.987 39.379 38.460 -0.115 0.000 1.152 79 Y HN 0.235 nan 8.280 nan 0.000 0.511 80 Q N 4.098 123.982 119.800 0.140 0.000 2.503 80 Q HA 0.073 4.413 4.340 -0.001 0.000 0.227 80 Q C 0.273 176.447 176.000 0.290 0.000 1.109 80 Q CA -0.219 55.697 55.803 0.188 0.000 0.922 80 Q CB 0.656 29.503 28.738 0.181 0.000 1.249 80 Q HN 0.800 nan 8.270 nan 0.000 0.530 81 D N 0.325 120.944 120.400 0.365 0.000 2.323 81 D HA -0.049 4.591 4.640 -0.001 0.000 0.209 81 D C 0.266 176.737 176.300 0.284 0.000 0.973 81 D CA 0.062 54.331 54.000 0.450 0.000 0.874 81 D CB 0.235 41.268 40.800 0.388 0.000 0.930 81 D HN 0.282 nan 8.370 nan 0.000 0.521 82 A N 0.802 123.744 122.820 0.203 0.000 2.805 82 A HA 0.165 4.484 4.320 -0.001 0.000 0.301 82 A C -0.742 176.936 177.584 0.157 0.000 1.557 82 A CA -0.541 51.586 52.037 0.150 0.000 1.254 82 A CB -1.277 17.783 19.000 0.100 0.000 1.114 82 A HN 0.263 nan 8.150 nan 0.000 0.553 83 Y N 3.346 123.696 120.300 0.084 0.000 2.569 83 Y HA 0.245 4.794 4.550 -0.000 0.000 0.332 83 Y C 0.247 176.183 175.900 0.061 0.000 1.120 83 Y CA 0.850 58.999 58.100 0.083 0.000 1.416 83 Y CB 0.226 38.738 38.460 0.087 0.000 1.210 83 Y HN 0.694 nan 8.280 nan 0.000 0.528 84 N N 5.688 124.159 118.700 -0.382 0.000 2.406 84 N HA 0.139 4.878 4.740 -0.001 0.000 0.283 84 N C -0.152 175.157 175.510 -0.334 0.000 1.074 84 N CA -0.513 52.405 53.050 -0.220 0.000 0.916 84 N CB 1.313 39.754 38.487 -0.077 0.000 1.639 84 N HN 0.811 nan 8.380 nan 0.000 0.485 85 L N 1.874 122.983 121.223 -0.191 0.000 2.275 85 L HA -0.026 4.314 4.340 -0.001 0.000 0.215 85 L C 1.596 178.420 176.870 -0.077 0.000 1.119 85 L CA 1.050 55.815 54.840 -0.124 0.000 0.790 85 L CB 0.013 42.069 42.059 -0.006 0.000 0.919 85 L HN 0.613 nan 8.230 nan 0.000 0.443 86 E N -0.259 119.905 120.200 -0.060 0.000 2.208 86 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 86 E C 0.377 176.957 176.600 -0.034 0.000 0.988 86 E CA -0.075 56.307 56.400 -0.030 0.000 0.828 86 E CB 0.060 29.750 29.700 -0.016 0.000 0.763 86 E HN 0.458 nan 8.360 nan 0.000 0.478 87 N N 0.416 119.075 118.700 -0.069 0.000 2.374 87 N HA -0.055 4.685 4.740 -0.001 0.000 0.241 87 N C 0.459 175.961 175.510 -0.014 0.000 1.262 87 N CA 0.424 53.446 53.050 -0.046 0.000 0.880 87 N CB 0.614 39.050 38.487 -0.084 0.000 1.105 87 N HN 0.056 nan 8.380 nan 0.000 0.438 88 A N 0.576 123.420 122.820 0.040 0.000 2.072 88 A HA 0.106 4.425 4.320 -0.001 0.000 0.216 88 A C 0.193 177.868 177.584 0.153 0.000 1.156 88 A CA 0.726 52.814 52.037 0.084 0.000 0.701 88 A CB -0.175 18.881 19.000 0.093 0.000 0.816 88 A HN 0.575 nan 8.150 nan 0.000 0.458 89 F N -0.219 119.705 119.950 -0.043 0.000 2.604 89 F HA 0.498 5.025 4.527 -0.001 0.000 0.316 89 F C -1.778 173.991 175.800 -0.052 0.000 1.136 89 F CA -1.171 56.794 58.000 -0.057 0.000 0.989 89 F CB 1.309 40.259 39.000 -0.083 0.000 1.258 89 F HN -0.057 nan 8.300 nan 0.000 0.451 90 N N 3.400 121.427 118.700 -1.122 0.000 2.284 90 N HA 0.223 4.962 4.740 -0.001 0.000 0.300 90 N C -0.218 174.642 175.510 -1.084 0.000 1.047 90 N CA -0.458 52.154 53.050 -0.731 0.000 0.821 90 N CB 2.222 40.490 38.487 -0.365 0.000 1.337 90 N HN 0.603 nan 8.380 nan 0.000 0.482 91 S N 0.580 116.013 115.700 -0.445 0.000 2.489 91 S HA 0.063 4.532 4.470 -0.001 0.000 0.228 91 S C 0.149 174.811 174.600 0.104 0.000 0.995 91 S CA 0.519 58.558 58.200 -0.270 0.000 0.934 91 S CB -0.086 62.867 63.200 -0.412 0.000 0.771 91 S HN 0.501 nan 8.310 nan 0.000 0.522 92 F N 0.860 120.949 119.950 0.230 0.000 2.469 92 F HA 0.679 5.205 4.527 -0.001 0.000 0.332 92 F C 0.246 176.156 175.800 0.184 0.000 1.103 92 F CA -0.514 57.691 58.000 0.341 0.000 0.979 92 F CB 1.317 40.548 39.000 0.385 0.000 1.137 92 F HN -0.009 nan 8.300 nan 0.000 0.463 93 G N 4.730 113.070 108.800 -0.766 0.000 2.708 93 G HA2 0.681 4.640 3.960 -0.001 0.000 0.289 93 G HA3 0.681 4.640 3.960 -0.001 0.000 0.289 93 G C -1.878 172.489 174.900 -0.889 0.000 1.416 93 G CA -1.108 43.641 45.100 -0.585 0.000 0.829 93 G HN 0.638 nan 8.290 nan 0.000 0.480 94 R N -0.500 119.654 120.500 -0.575 0.000 2.673 94 R HA 0.769 5.108 4.340 -0.001 0.000 0.281 94 R C -1.318 174.456 176.300 -0.877 0.000 0.991 94 R CA -0.723 55.031 56.100 -0.576 0.000 0.896 94 R CB 2.412 32.645 30.300 -0.111 0.000 1.201 94 R HN 0.591 nan 8.270 nan 0.000 0.457 95 T N -0.056 113.989 114.554 -0.848 0.000 2.816 95 T HA 0.806 5.155 4.350 -0.001 0.000 0.299 95 T C -1.765 172.755 174.700 -0.300 0.000 1.230 95 T CA -0.417 61.170 62.100 -0.855 0.000 1.007 95 T CB 1.946 70.472 68.868 -0.569 0.000 1.289 95 T HN 0.729 nan 8.240 nan 0.000 0.508 96 A N 1.238 124.111 122.820 0.089 0.000 2.587 96 A HA 0.785 5.104 4.320 -0.001 0.000 0.293 96 A C -0.143 177.637 177.584 0.327 0.000 1.087 96 A CA -0.540 51.708 52.037 0.352 0.000 0.692 96 A CB 1.301 20.705 19.000 0.673 0.000 1.291 96 A HN 1.069 nan 8.150 nan 0.000 0.407 97 T N -0.222 114.525 114.554 0.321 0.000 2.856 97 T HA 0.546 4.896 4.350 -0.001 0.000 0.292 97 T C 0.566 175.335 174.700 0.116 0.000 0.980 97 T CA 0.307 62.566 62.100 0.265 0.000 1.091 97 T CB 0.558 69.596 68.868 0.283 0.000 0.936 97 T HN 1.577 nan 8.240 nan 0.000 0.503 98 T N 1.298 115.882 114.554 0.051 0.000 2.946 98 T HA 0.112 4.462 4.350 -0.001 0.000 0.311 98 T C 0.682 175.398 174.700 0.027 0.000 1.063 98 T CA -0.537 61.522 62.100 -0.069 0.000 1.139 98 T CB -0.093 68.767 68.868 -0.014 0.000 0.994 98 T HN 0.436 nan 8.240 nan 0.000 0.547 99 F N 1.407 121.379 119.950 0.037 0.000 2.365 99 F HA 0.053 4.579 4.527 -0.001 0.000 0.300 99 F C 2.087 177.907 175.800 0.032 0.000 1.090 99 F CA 0.403 58.422 58.000 0.031 0.000 1.408 99 F CB -0.675 38.330 39.000 0.009 0.000 1.060 99 F HN 0.736 nan 8.300 nan 0.000 0.534 100 D N 0.111 120.613 120.400 0.169 0.000 2.454 100 D HA 0.054 4.694 4.640 -0.001 0.000 0.247 100 D C 2.183 178.531 176.300 0.078 0.000 1.143 100 D CA 0.900 54.965 54.000 0.108 0.000 0.972 100 D CB -0.945 39.902 40.800 0.077 0.000 1.070 100 D HN 0.117 nan 8.370 nan 0.000 0.433 101 A N 0.391 123.244 122.820 0.055 0.000 1.969 101 A HA 0.264 4.584 4.320 -0.001 0.000 0.218 101 A C 1.996 179.601 177.584 0.035 0.000 1.169 101 A CA 2.072 54.132 52.037 0.038 0.000 0.635 101 A CB -1.099 17.915 19.000 0.023 0.000 0.810 101 A HN 0.804 nan 8.150 nan 0.000 0.445 102 G N -0.801 108.031 108.800 0.054 0.000 2.198 102 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.257 102 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.257 102 G C -0.119 174.801 174.900 0.032 0.000 1.042 102 G CA 0.608 45.745 45.100 0.062 0.000 0.791 102 G HN 0.761 nan 8.290 nan 0.000 0.502 103 E N -0.174 120.038 120.200 0.021 0.000 2.212 103 E HA 0.642 4.991 4.350 -0.001 0.000 0.268 103 E C 0.558 177.183 176.600 0.042 0.000 0.902 103 E CA -1.391 54.976 56.400 -0.054 0.000 0.779 103 E CB 1.130 30.766 29.700 -0.108 0.000 1.172 103 E HN 0.429 nan 8.360 nan 0.000 0.409 104 W N 2.377 123.679 121.300 0.004 0.000 2.639 104 W HA 0.672 5.332 4.660 -0.000 0.000 0.347 104 W C -1.076 175.419 176.519 -0.040 0.000 1.067 104 W CA -0.927 56.409 57.345 -0.014 0.000 1.218 104 W CB 0.914 30.358 29.460 -0.026 0.000 1.393 104 W HN 0.544 nan 8.180 nan 0.000 0.557 105 T N 0.135 114.853 114.554 0.273 0.000 2.900 105 T HA 0.689 5.039 4.350 -0.001 0.000 0.303 105 T C -1.795 172.936 174.700 0.051 0.000 1.142 105 T CA -0.747 61.394 62.100 0.068 0.000 1.007 105 T CB 2.296 71.124 68.868 -0.067 0.000 1.156 105 T HN 0.493 nan 8.240 nan 0.000 0.490 106 L N 1.501 122.678 121.223 -0.077 0.000 2.434 106 L HA 0.573 4.913 4.340 -0.001 0.000 0.260 106 L C -1.335 175.316 176.870 -0.365 0.000 0.983 106 L CA -0.514 54.233 54.840 -0.155 0.000 0.820 106 L CB 2.190 44.286 42.059 0.061 0.000 1.361 106 L HN 0.851 nan 8.230 nan 0.000 0.410 107 H N 2.780 121.881 119.070 0.052 0.000 2.638 107 H HA 0.600 5.156 4.556 -0.001 0.000 0.317 107 H C -0.594 174.774 175.328 0.067 0.000 1.006 107 H CA -0.187 55.907 56.048 0.076 0.000 1.222 107 H CB 1.822 31.632 29.762 0.080 0.000 1.419 107 H HN 0.646 nan 8.280 nan 0.000 0.489 108 T N 1.517 116.160 114.554 0.149 0.000 2.612 108 T HA 0.476 4.826 4.350 -0.001 0.000 0.296 108 T C -1.024 173.669 174.700 -0.012 0.000 1.148 108 T CA -0.352 61.816 62.100 0.113 0.000 1.077 108 T CB 1.008 69.956 68.868 0.133 0.000 1.591 108 T HN 0.335 nan 8.240 nan 0.000 0.479 109 V N 0.322 120.187 119.914 -0.082 0.000 2.864 109 V HA 0.745 4.865 4.120 -0.001 0.000 0.314 109 V C -0.277 175.695 176.094 -0.204 0.000 1.073 109 V CA -1.124 61.035 62.300 -0.234 0.000 0.956 109 V CB 1.498 33.051 31.823 -0.450 0.000 1.023 109 V HN 0.964 nan 8.190 nan 0.000 0.435 110 K N 4.432 124.683 120.400 -0.247 0.000 2.412 110 K HA 0.320 4.640 4.320 -0.001 0.000 0.284 110 K C -2.201 174.171 176.600 -0.379 0.000 1.046 110 K CA -1.294 54.747 56.287 -0.410 0.000 0.999 110 K CB 0.617 32.803 32.500 -0.524 0.000 0.941 110 K HN 0.723 nan 8.250 nan 0.000 0.474 111 P HA 0.055 nan 4.420 nan 0.000 0.272 111 P C -0.146 176.958 177.300 -0.326 0.000 1.223 111 P CA -0.336 62.553 63.100 -0.353 0.000 0.784 111 P CB 1.004 32.505 31.700 -0.331 0.000 0.923 112 G N 1.181 109.784 108.800 -0.328 0.000 2.562 112 G HA2 0.352 4.312 3.960 -0.001 0.000 0.275 112 G HA3 0.352 4.312 3.960 -0.001 0.000 0.275 112 G C -0.392 174.378 174.900 -0.216 0.000 1.196 112 G CA -0.600 44.353 45.100 -0.246 0.000 0.908 112 G HN 0.373 nan 8.290 nan 0.000 0.524 113 V N 0.187 120.020 119.914 -0.135 0.000 2.614 113 V HA 0.372 4.491 4.120 -0.001 0.000 0.291 113 V C 0.690 176.744 176.094 -0.066 0.000 1.049 113 V CA -0.170 62.089 62.300 -0.069 0.000 1.038 113 V CB 0.924 32.730 31.823 -0.028 0.000 0.980 113 V HN 0.719 nan 8.190 nan 0.000 0.481 114 V N 2.532 122.439 119.914 -0.012 0.000 3.001 114 V HA 0.739 4.859 4.120 -0.001 0.000 0.314 114 V C -0.447 175.686 176.094 0.066 0.000 1.099 114 V CA -1.135 61.178 62.300 0.022 0.000 0.989 114 V CB 2.289 34.143 31.823 0.052 0.000 1.040 114 V HN 0.712 nan 8.190 nan 0.000 0.434 115 N N 2.514 121.247 118.700 0.055 0.000 2.489 115 N HA 0.410 5.149 4.740 -0.001 0.000 0.284 115 N C -0.257 175.282 175.510 0.048 0.000 1.158 115 N CA -0.421 52.656 53.050 0.045 0.000 0.965 115 N CB 1.028 39.532 38.487 0.028 0.000 1.195 115 N HN 1.038 nan 8.380 nan 0.000 0.506 116 N N -0.645 118.071 118.700 0.027 0.000 2.366 116 N HA 0.250 4.989 4.740 -0.001 0.000 0.277 116 N C 0.700 176.214 175.510 0.007 0.000 1.275 116 N CA -0.340 52.715 53.050 0.008 0.000 0.964 116 N CB -0.155 38.325 38.487 -0.012 0.000 1.167 116 N HN 0.430 nan 8.380 nan 0.000 0.568 117 A N -1.026 121.791 122.820 -0.005 0.000 2.019 117 A HA 0.075 4.394 4.320 -0.001 0.000 0.219 117 A C 1.907 179.492 177.584 0.002 0.000 1.164 117 A CA 1.808 53.844 52.037 -0.002 0.000 0.644 117 A CB -1.321 17.674 19.000 -0.009 0.000 0.805 117 A HN 0.863 nan 8.150 nan 0.000 0.449 118 A N -2.070 120.750 122.820 0.000 0.000 2.251 118 A HA 0.434 4.753 4.320 -0.001 0.000 0.209 118 A C 1.745 179.332 177.584 0.005 0.000 1.187 118 A CA 1.105 53.143 52.037 0.002 0.000 0.823 118 A CB -0.790 18.210 19.000 -0.000 0.000 0.846 118 A HN 1.805 nan 8.150 nan 0.000 0.486 119 G N -1.575 107.230 108.800 0.008 0.000 2.176 119 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.253 119 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.253 119 G C 0.212 175.118 174.900 0.010 0.000 0.979 119 G CA 0.143 45.249 45.100 0.010 0.000 0.641 119 G HN 0.786 nan 8.290 nan 0.000 0.530 120 V N 2.553 122.472 119.914 0.009 0.000 2.530 120 V HA 0.448 4.567 4.120 -0.001 0.000 0.282 120 V C -1.518 174.587 176.094 0.018 0.000 1.048 120 V CA -1.365 60.941 62.300 0.010 0.000 0.997 120 V CB 1.380 33.207 31.823 0.006 0.000 0.987 120 V HN 0.150 nan 8.190 nan 0.000 0.477 121 P HA 0.296 nan 4.420 nan 0.000 0.275 121 P C -0.533 176.798 177.300 0.051 0.000 1.227 121 P CA -0.162 62.960 63.100 0.035 0.000 0.781 121 P CB 0.530 32.246 31.700 0.027 0.000 0.906 122 M N 1.649 121.300 119.600 0.085 0.000 2.423 122 M HA 0.548 5.028 4.480 -0.001 0.000 0.335 122 M C 0.470 176.887 176.300 0.195 0.000 1.177 122 M CA -0.925 54.453 55.300 0.129 0.000 1.038 122 M CB 1.814 34.496 32.600 0.137 0.000 1.641 122 M HN 0.305 nan 8.290 nan 0.000 0.455 123 A N 2.872 125.854 122.820 0.270 0.000 2.425 123 A HA 0.456 4.776 4.320 -0.001 0.000 0.242 123 A C -2.447 175.361 177.584 0.373 0.000 1.077 123 A CA -1.131 51.092 52.037 0.311 0.000 0.781 123 A CB -0.781 18.434 19.000 0.358 0.000 1.020 123 A HN 0.432 nan 8.150 nan 0.000 0.494 124 P HA 0.131 nan 4.420 nan 0.000 0.265 124 P C -0.544 176.835 177.300 0.132 0.000 1.187 124 P CA 1.005 64.162 63.100 0.095 0.000 0.766 124 P CB 0.246 31.956 31.700 0.016 0.000 0.820 125 H N 1.003 119.995 119.070 -0.129 0.000 3.037 125 H HA 0.498 5.054 4.556 -0.001 0.000 0.336 125 H C -1.514 173.679 175.328 -0.224 0.000 1.323 125 H CA -0.940 54.870 56.048 -0.397 0.000 1.159 125 H CB 0.541 29.795 29.762 -0.847 0.000 1.882 125 H HN 0.164 nan 8.280 nan 0.000 0.535 126 I N 2.126 122.559 120.570 -0.229 0.000 2.406 126 I HA 0.197 4.367 4.170 -0.001 0.000 0.290 126 I C -0.366 175.731 176.117 -0.032 0.000 0.999 126 I CA -0.845 60.371 61.300 -0.140 0.000 1.124 126 I CB 1.687 39.588 38.000 -0.166 0.000 1.289 126 I HN 0.376 nan 8.210 nan 0.000 0.441 127 N N 7.415 126.183 118.700 0.112 0.000 2.472 127 N HA 0.536 5.276 4.740 -0.001 0.000 0.277 127 N C -0.747 174.869 175.510 0.176 0.000 1.081 127 N CA -0.158 53.016 53.050 0.206 0.000 0.973 127 N CB 2.256 40.928 38.487 0.309 0.000 1.105 127 N HN 0.436 nan 8.380 nan 0.000 0.470 128 I N 0.721 121.408 120.570 0.195 0.000 2.569 128 I HA 0.225 4.394 4.170 -0.001 0.000 0.296 128 I C -0.224 176.039 176.117 0.243 0.000 1.028 128 I CA -0.571 60.813 61.300 0.140 0.000 1.082 128 I CB 1.937 39.979 38.000 0.070 0.000 1.264 128 I HN 0.245 nan 8.210 nan 0.000 0.429 129 S N 5.771 121.566 115.700 0.159 0.000 2.605 129 S HA 0.530 5.000 4.470 -0.001 0.000 0.308 129 S C -0.860 173.685 174.600 -0.091 0.000 1.113 129 S CA -0.430 57.825 58.200 0.092 0.000 1.049 129 S CB 1.555 64.880 63.200 0.209 0.000 1.001 129 S HN 0.380 nan 8.310 nan 0.000 0.480 130 L N 4.524 125.607 121.223 -0.233 0.000 2.282 130 L HA 0.760 5.100 4.340 -0.001 0.000 0.288 130 L C -1.701 174.958 176.870 -0.352 0.000 1.033 130 L CA -0.071 54.664 54.840 -0.176 0.000 0.807 130 L CB 0.163 42.173 42.059 -0.082 0.000 1.209 130 L HN 0.495 nan 8.230 nan 0.000 0.423 131 F N 4.092 124.098 119.950 0.093 0.000 2.561 131 F HA 0.947 5.474 4.527 -0.001 0.000 0.321 131 F C 0.253 176.115 175.800 0.104 0.000 1.065 131 F CA -0.151 57.928 58.000 0.132 0.000 0.934 131 F CB 1.998 41.146 39.000 0.247 0.000 1.215 131 F HN 0.742 nan 8.300 nan 0.000 0.471 132 A N 1.313 124.273 122.820 0.234 0.000 2.517 132 A HA 0.466 4.785 4.320 -0.001 0.000 0.296 132 A C -1.143 176.472 177.584 0.051 0.000 0.983 132 A CA -1.079 51.032 52.037 0.123 0.000 0.634 132 A CB 0.833 19.896 19.000 0.105 0.000 1.341 132 A HN 0.819 nan 8.150 nan 0.000 0.438 133 R N 0.299 120.805 120.500 0.010 0.000 2.583 133 R HA 0.348 4.687 4.340 -0.001 0.000 0.274 133 R C 1.286 177.578 176.300 -0.013 0.000 0.998 133 R CA 2.142 58.225 56.100 -0.029 0.000 1.081 133 R CB -0.054 30.208 30.300 -0.063 0.000 0.940 133 R HN 2.527 nan 8.270 nan 0.000 0.413 134 G N 3.764 112.552 108.800 -0.020 0.000 2.225 134 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 134 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 134 G C 0.164 175.045 174.900 -0.031 0.000 0.988 134 G CA 0.208 45.295 45.100 -0.021 0.000 0.625 134 G HN 0.579 nan 8.290 nan 0.000 0.527 135 I N 1.891 122.444 120.570 -0.029 0.000 2.330 135 I HA 0.268 4.438 4.170 -0.001 0.000 0.286 135 I C 0.980 177.073 176.117 -0.039 0.000 1.025 135 I CA -0.975 60.289 61.300 -0.060 0.000 1.197 135 I CB 1.235 39.188 38.000 -0.079 0.000 1.358 135 I HN -0.061 nan 8.210 nan 0.000 0.467 136 N N 5.213 123.880 118.700 -0.055 0.000 2.188 136 N HA 0.016 4.755 4.740 -0.001 0.000 0.184 136 N C 0.287 175.781 175.510 -0.027 0.000 1.018 136 N CA 1.335 54.364 53.050 -0.035 0.000 0.858 136 N CB 0.555 39.016 38.487 -0.043 0.000 0.989 136 N HN 0.519 nan 8.380 nan 0.000 0.426 137 I N 1.368 121.885 120.570 -0.088 0.000 2.569 137 I HA 0.080 4.250 4.170 -0.001 0.000 0.290 137 I C -0.330 175.615 176.117 -0.286 0.000 1.088 137 I CA -0.926 60.294 61.300 -0.133 0.000 1.047 137 I CB 1.453 39.348 38.000 -0.175 0.000 1.237 137 I HN 0.138 nan 8.210 nan 0.000 0.421 138 H N 6.815 125.659 119.070 -0.377 0.000 2.948 138 H HA 0.196 4.751 4.556 -0.001 0.000 0.351 138 H C -1.336 173.581 175.328 -0.686 0.000 1.079 138 H CA -0.189 55.440 56.048 -0.698 0.000 1.407 138 H CB 0.484 29.409 29.762 -1.396 0.000 1.373 138 H HN 0.481 nan 8.280 nan 0.000 0.605 139 L N 3.421 124.251 121.223 -0.656 0.000 2.307 139 L HA 0.217 4.557 4.340 -0.001 0.000 0.282 139 L C 0.258 176.922 176.870 -0.343 0.000 1.051 139 L CA -0.661 53.804 54.840 -0.625 0.000 0.804 139 L CB 0.957 42.467 42.059 -0.915 0.000 1.197 139 L HN 0.581 nan 8.230 nan 0.000 0.431 140 H N 1.398 120.507 119.070 0.065 0.000 2.459 140 H HA 0.486 5.041 4.556 -0.001 0.000 0.332 140 H C -0.360 175.280 175.328 0.519 0.000 1.094 140 H CA -0.182 56.050 56.048 0.307 0.000 1.224 140 H CB 2.179 32.170 29.762 0.381 0.000 1.449 140 H HN 0.501 nan 8.280 nan 0.000 0.484 141 T N 2.191 117.122 114.554 0.629 0.000 2.812 141 T HA 0.563 4.913 4.350 -0.001 0.000 0.294 141 T C -0.803 174.192 174.700 0.491 0.000 1.159 141 T CA -0.741 61.663 62.100 0.506 0.000 1.008 141 T CB 1.945 71.005 68.868 0.320 0.000 1.289 141 T HN 0.600 nan 8.240 nan 0.000 0.514 142 R N 1.022 121.780 120.500 0.430 0.000 2.744 142 R HA 0.625 4.965 4.340 -0.001 0.000 0.279 142 R C -1.354 174.860 176.300 -0.143 0.000 0.977 142 R CA -0.804 55.389 56.100 0.155 0.000 0.906 142 R CB 2.037 32.427 30.300 0.150 0.000 1.197 142 R HN 0.513 nan 8.270 nan 0.000 0.463 143 L N 3.335 124.272 121.223 -0.477 0.000 2.296 143 L HA 0.506 4.845 4.340 -0.001 0.000 0.286 143 L C -1.448 174.941 176.870 -0.801 0.000 1.023 143 L CA -0.554 53.755 54.840 -0.885 0.000 0.812 143 L CB 0.631 42.066 42.059 -1.040 0.000 1.223 143 L HN 0.596 nan 8.230 nan 0.000 0.421 144 Y N 3.444 123.419 120.300 -0.541 0.000 2.567 144 Y HA 0.508 5.058 4.550 -0.001 0.000 0.333 144 Y C -0.579 174.948 175.900 -0.622 0.000 1.106 144 Y CA -0.377 57.487 58.100 -0.394 0.000 1.157 144 Y CB 1.757 40.161 38.460 -0.093 0.000 1.277 144 Y HN 0.352 nan 8.280 nan 0.000 0.490 145 F N 1.137 121.102 119.950 0.025 0.000 2.443 145 F HA 0.203 4.730 4.527 -0.001 0.000 0.335 145 F C 1.034 176.869 175.800 0.057 0.000 1.104 145 F CA -1.041 56.882 58.000 -0.127 0.000 1.013 145 F CB 1.109 39.906 39.000 -0.338 0.000 1.136 145 F HN 0.580 nan 8.300 nan 0.000 0.470 146 D N 0.240 120.819 120.400 0.298 0.000 2.264 146 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 146 D C 0.738 177.170 176.300 0.221 0.000 0.966 146 D CA 0.966 55.109 54.000 0.238 0.000 0.864 146 D CB -0.505 40.422 40.800 0.212 0.000 0.933 146 D HN 0.564 nan 8.370 nan 0.000 0.499 147 D N 0.084 120.652 120.400 0.279 0.000 2.352 147 D HA -0.016 4.623 4.640 -0.001 0.000 0.236 147 D C 0.242 176.624 176.300 0.138 0.000 1.148 147 D CA -0.036 54.078 54.000 0.190 0.000 0.844 147 D CB -0.175 40.746 40.800 0.201 0.000 0.933 147 D HN 0.172 nan 8.370 nan 0.000 0.507 148 E N 0.001 120.290 120.200 0.149 0.000 3.306 148 E HA 0.289 4.639 4.350 -0.001 0.000 0.197 148 E C 1.074 177.730 176.600 0.094 0.000 0.980 148 E CA -0.250 56.218 56.400 0.114 0.000 1.259 148 E CB 0.955 30.745 29.700 0.150 0.000 1.112 148 E HN 0.258 nan 8.360 nan 0.000 0.458 149 A N 0.891 123.757 122.820 0.076 0.000 1.927 149 A HA -0.308 4.011 4.320 -0.001 0.000 0.220 149 A C 2.147 179.748 177.584 0.030 0.000 1.185 149 A CA 1.640 53.705 52.037 0.048 0.000 0.639 149 A CB -0.244 18.781 19.000 0.041 0.000 0.820 149 A HN 0.252 nan 8.150 nan 0.000 0.451 150 Q N -0.918 118.901 119.800 0.032 0.000 1.975 150 Q HA -0.151 4.189 4.340 -0.001 0.000 0.205 150 Q C 2.568 178.581 176.000 0.022 0.000 0.990 150 Q CA 1.596 57.412 55.803 0.021 0.000 0.845 150 Q CB -0.445 28.305 28.738 0.020 0.000 0.913 150 Q HN 0.686 nan 8.270 nan 0.000 0.420 151 A N 1.662 124.504 122.820 0.037 0.000 1.873 151 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 151 A C 1.787 179.394 177.584 0.038 0.000 1.193 151 A CA 2.035 54.101 52.037 0.049 0.000 0.629 151 A CB -0.925 18.122 19.000 0.078 0.000 0.826 151 A HN 0.361 nan 8.150 nan 0.000 0.447 152 N N 0.384 119.104 118.700 0.033 0.000 2.137 152 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 152 N C 1.739 177.204 175.510 -0.075 0.000 1.017 152 N CA 1.709 54.729 53.050 -0.050 0.000 0.859 152 N CB -0.635 37.823 38.487 -0.048 0.000 1.002 152 N HN 0.529 nan 8.380 nan 0.000 0.428 153 A N 0.547 123.347 122.820 -0.032 0.000 2.015 153 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 153 A C 1.954 179.522 177.584 -0.027 0.000 1.163 153 A CA 1.221 53.240 52.037 -0.031 0.000 0.646 153 A CB -0.024 18.968 19.000 -0.012 0.000 0.806 153 A HN 0.032 nan 8.150 nan 0.000 0.448 154 K N -0.958 119.433 120.400 -0.015 0.000 2.356 154 K HA 0.087 4.407 4.320 -0.001 0.000 0.195 154 K C 0.525 177.120 176.600 -0.008 0.000 1.037 154 K CA -0.142 56.141 56.287 -0.007 0.000 1.014 154 K CB -1.298 31.205 32.500 0.006 0.000 0.815 154 K HN 0.426 nan 8.250 nan 0.000 0.507 155 C N 4.749 124.038 119.300 -0.017 0.000 2.517 155 C HA 0.024 4.484 4.460 -0.001 0.000 0.403 155 C C -0.681 174.294 174.990 -0.026 0.000 1.467 155 C CA -1.373 57.638 59.018 -0.012 0.000 1.542 155 C CB 0.260 27.979 27.740 -0.034 0.000 2.482 155 C HN 0.309 nan 8.230 nan 0.000 0.610 156 P HA -0.086 nan 4.420 nan 0.000 0.221 156 P C 1.569 178.850 177.300 -0.031 0.000 1.150 156 P CA 1.341 64.430 63.100 -0.019 0.000 0.800 156 P CB 0.076 31.767 31.700 -0.016 0.000 0.787 157 V N 0.117 120.004 119.914 -0.045 0.000 2.255 157 V HA -0.169 3.951 4.120 -0.001 0.000 0.243 157 V C 2.619 178.707 176.094 -0.010 0.000 1.038 157 V CA 1.300 63.558 62.300 -0.070 0.000 1.008 157 V CB -1.260 30.469 31.823 -0.156 0.000 0.645 157 V HN -0.006 nan 8.190 nan 0.000 0.449 158 L N 0.695 121.892 121.223 -0.043 0.000 2.127 158 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 158 L C 2.016 178.863 176.870 -0.037 0.000 1.089 158 L CA 1.773 56.561 54.840 -0.086 0.000 0.757 158 L CB -1.087 40.777 42.059 -0.326 0.000 0.899 158 L HN 0.385 nan 8.230 nan 0.000 0.434 159 N N -1.037 117.644 118.700 -0.032 0.000 2.515 159 N HA -0.031 4.709 4.740 -0.001 0.000 0.185 159 N C 1.642 177.157 175.510 0.009 0.000 1.109 159 N CA 0.404 53.445 53.050 -0.015 0.000 0.903 159 N CB 0.211 38.686 38.487 -0.020 0.000 0.969 159 N HN 0.402 nan 8.380 nan 0.000 0.450 160 L N 0.719 121.961 121.223 0.030 0.000 2.341 160 L HA 0.155 4.495 4.340 -0.001 0.000 0.214 160 L C 0.623 177.535 176.870 0.070 0.000 1.115 160 L CA 0.285 55.156 54.840 0.052 0.000 0.820 160 L CB 0.085 42.183 42.059 0.065 0.000 0.944 160 L HN 0.021 nan 8.230 nan 0.000 0.452 161 I N 0.434 121.048 120.570 0.073 0.000 2.421 161 I HA -0.067 4.103 4.170 -0.001 0.000 0.291 161 I C 1.437 177.570 176.117 0.025 0.000 1.089 161 I CA 0.100 61.435 61.300 0.058 0.000 1.354 161 I CB 0.757 38.787 38.000 0.050 0.000 1.413 161 I HN 0.193 nan 8.210 nan 0.000 0.513 162 E N 4.153 124.367 120.200 0.024 0.000 2.035 162 E HA -0.217 4.133 4.350 -0.001 0.000 0.204 162 E C 0.421 177.023 176.600 0.003 0.000 1.025 162 E CA 1.354 57.761 56.400 0.013 0.000 0.835 162 E CB 0.174 29.881 29.700 0.012 0.000 0.764 162 E HN 0.551 nan 8.360 nan 0.000 0.457 163 Q N 0.340 120.139 119.800 -0.002 0.000 2.314 163 Q HA 0.075 4.415 4.340 -0.001 0.000 0.257 163 Q C -1.750 174.242 176.000 -0.014 0.000 0.975 163 Q CA -1.720 54.077 55.803 -0.009 0.000 0.933 163 Q CB 1.051 29.781 28.738 -0.012 0.000 1.195 163 Q HN 0.172 nan 8.270 nan 0.000 0.426 164 P HA -0.234 nan 4.420 nan 0.000 0.217 164 P C 0.641 177.928 177.300 -0.022 0.000 1.151 164 P CA 1.416 64.505 63.100 -0.019 0.000 0.849 164 P CB 0.541 32.232 31.700 -0.016 0.000 0.787 165 Q N -0.074 119.713 119.800 -0.020 0.000 2.096 165 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 165 Q C 2.357 178.338 176.000 -0.030 0.000 0.982 165 Q CA 1.609 57.399 55.803 -0.023 0.000 0.850 165 Q CB -0.744 27.981 28.738 -0.022 0.000 0.901 165 Q HN 0.350 nan 8.270 nan 0.000 0.422 166 R N 0.075 120.554 120.500 -0.035 0.000 2.189 166 R HA 0.025 4.365 4.340 -0.001 0.000 0.218 166 R C 2.079 178.349 176.300 -0.049 0.000 1.074 166 R CA 0.675 56.745 56.100 -0.051 0.000 0.991 166 R CB -0.117 30.148 30.300 -0.058 0.000 0.883 166 R HN 0.220 nan 8.270 nan 0.000 0.457 167 R N 0.993 121.471 120.500 -0.037 0.000 2.115 167 R HA -0.112 4.227 4.340 -0.001 0.000 0.230 167 R C 1.711 177.994 176.300 -0.029 0.000 1.111 167 R CA 1.191 57.268 56.100 -0.040 0.000 0.976 167 R CB -0.051 30.216 30.300 -0.054 0.000 0.870 167 R HN 0.347 nan 8.270 nan 0.000 0.445 168 E N -0.198 119.991 120.200 -0.019 0.000 2.268 168 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 168 E C 1.767 178.381 176.600 0.024 0.000 0.995 168 E CA 1.506 57.907 56.400 0.003 0.000 0.836 168 E CB 0.011 29.710 29.700 -0.002 0.000 0.763 168 E HN 0.432 nan 8.360 nan 0.000 0.491 169 T N -1.082 113.472 114.554 -0.001 0.000 3.007 169 T HA -0.038 4.312 4.350 -0.001 0.000 0.270 169 T C 1.630 176.386 174.700 0.094 0.000 1.107 169 T CA 0.564 62.654 62.100 -0.017 0.000 1.118 169 T CB -0.059 68.748 68.868 -0.102 0.000 0.889 169 T HN 0.103 nan 8.240 nan 0.000 0.506 170 L N 0.088 121.414 121.223 0.171 0.000 2.607 170 L HA 0.450 4.789 4.340 -0.001 0.000 0.228 170 L C 0.532 177.620 176.870 0.364 0.000 1.123 170 L CA -0.046 55.014 54.840 0.367 0.000 0.890 170 L CB 0.004 42.239 42.059 0.293 0.000 1.103 170 L HN 0.289 nan 8.230 nan 0.000 0.468 171 I N 1.164 121.883 120.570 0.249 0.000 2.297 171 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 171 I C 0.612 176.860 176.117 0.219 0.000 1.033 171 I CA -0.326 61.081 61.300 0.179 0.000 1.253 171 I CB 1.275 39.339 38.000 0.107 0.000 1.396 171 I HN -0.028 nan 8.210 nan 0.000 0.476 172 A N 5.456 128.366 122.820 0.150 0.000 2.388 172 A HA 0.569 4.889 4.320 -0.001 0.000 0.257 172 A C 0.430 178.177 177.584 0.271 0.000 1.095 172 A CA -0.511 51.659 52.037 0.221 0.000 0.791 172 A CB 0.282 19.289 19.000 0.012 0.000 1.029 172 A HN 0.752 nan 8.150 nan 0.000 0.489 173 K N 2.781 123.344 120.400 0.271 0.000 2.267 173 K HA 0.385 4.705 4.320 -0.001 0.000 0.282 173 K C 0.227 176.974 176.600 0.244 0.000 1.078 173 K CA -0.459 55.965 56.287 0.229 0.000 0.903 173 K CB 0.244 32.823 32.500 0.131 0.000 1.111 173 K HN 0.880 nan 8.250 nan 0.000 0.475 174 R N 1.232 121.873 120.500 0.235 0.000 2.590 174 R HA 0.403 4.742 4.340 -0.001 0.000 0.274 174 R C 0.144 176.375 176.300 -0.114 0.000 1.061 174 R CA 0.747 56.779 56.100 -0.114 0.000 1.081 174 R CB -0.123 30.111 30.300 -0.110 0.000 0.984 174 R HN 1.027 nan 8.270 nan 0.000 0.448 175 C N 0.506 119.680 119.300 -0.209 0.000 3.276 175 C HA 0.671 5.131 4.460 -0.001 0.000 0.370 175 C C -1.150 173.757 174.990 -0.138 0.000 1.624 175 C CA -1.036 57.912 59.018 -0.117 0.000 1.179 175 C CB 1.357 29.063 27.740 -0.057 0.000 1.909 175 C HN 0.875 nan 8.230 nan 0.000 0.434 176 E N -0.452 119.700 120.200 -0.080 0.000 2.293 176 E HA 0.747 5.097 4.350 -0.001 0.000 0.270 176 E C -1.835 174.744 176.600 -0.036 0.000 0.879 176 E CA -0.480 55.883 56.400 -0.062 0.000 0.756 176 E CB 2.223 31.895 29.700 -0.047 0.000 1.208 176 E HN 0.719 nan 8.360 nan 0.000 0.428 177 V N 5.004 124.905 119.914 -0.022 0.000 2.419 177 V HA 0.261 4.380 4.120 -0.001 0.000 0.287 177 V C -1.020 175.079 176.094 0.008 0.000 1.017 177 V CA -0.608 61.689 62.300 -0.005 0.000 0.844 177 V CB 1.556 33.379 31.823 0.000 0.000 1.011 177 V HN 0.971 nan 8.190 nan 0.000 0.429 178 D N 3.815 124.218 120.400 0.005 0.000 2.716 178 D HA -0.165 4.475 4.640 -0.001 0.000 0.239 178 D C 1.145 177.448 176.300 0.004 0.000 1.125 178 D CA 1.209 55.214 54.000 0.008 0.000 0.681 178 D CB -1.019 39.792 40.800 0.018 0.000 1.070 178 D HN 1.400 nan 8.370 nan 0.000 0.432 179 G N 0.222 109.020 108.800 -0.004 0.000 2.356 179 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.296 179 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.296 179 G C 0.149 175.045 174.900 -0.006 0.000 1.022 179 G CA 1.192 46.286 45.100 -0.008 0.000 0.961 179 G HN 0.697 nan 8.290 nan 0.000 0.510 180 K N -0.094 120.303 120.400 -0.004 0.000 2.427 180 K HA 0.669 4.989 4.320 -0.001 0.000 0.252 180 K C 0.289 176.880 176.600 -0.015 0.000 0.931 180 K CA -0.377 55.913 56.287 0.005 0.000 0.793 180 K CB 1.066 33.586 32.500 0.032 0.000 1.211 180 K HN 0.045 nan 8.250 nan 0.000 0.426 181 T N 2.321 116.862 114.554 -0.022 0.000 2.853 181 T HA 0.518 4.867 4.350 -0.001 0.000 0.298 181 T C -0.160 174.502 174.700 -0.063 0.000 0.978 181 T CA -0.036 62.014 62.100 -0.084 0.000 1.152 181 T CB 0.582 69.398 68.868 -0.087 0.000 0.914 181 T HN 0.654 nan 8.240 nan 0.000 0.539 182 A N 3.070 125.801 122.820 -0.149 0.000 2.479 182 A HA 0.824 5.143 4.320 -0.001 0.000 0.296 182 A C -1.670 175.815 177.584 -0.165 0.000 1.121 182 A CA -0.963 51.038 52.037 -0.062 0.000 0.743 182 A CB 1.357 20.336 19.000 -0.034 0.000 1.323 182 A HN 0.769 nan 8.150 nan 0.000 0.415 183 Y N -0.223 120.124 120.300 0.079 0.000 2.421 183 Y HA 0.569 5.119 4.550 -0.001 0.000 0.339 183 Y C 0.170 176.099 175.900 0.049 0.000 0.996 183 Y CA -0.466 57.697 58.100 0.105 0.000 1.046 183 Y CB 2.050 40.627 38.460 0.195 0.000 1.226 183 Y HN 0.754 nan 8.280 nan 0.000 0.445 184 R N 3.354 123.974 120.500 0.201 0.000 2.255 184 R HA 0.469 4.809 4.340 -0.001 0.000 0.326 184 R C -1.942 174.484 176.300 0.209 0.000 0.986 184 R CA -0.531 55.630 56.100 0.101 0.000 0.847 184 R CB 0.555 30.877 30.300 0.036 0.000 1.111 184 R HN 0.652 nan 8.270 nan 0.000 0.452 185 F N 4.498 124.441 119.950 -0.012 0.000 2.513 185 F HA 0.321 4.848 4.527 -0.001 0.000 0.358 185 F C -1.098 174.783 175.800 0.135 0.000 1.118 185 F CA -1.001 57.056 58.000 0.094 0.000 1.037 185 F CB 1.015 40.127 39.000 0.186 0.000 1.276 185 F HN 0.474 nan 8.300 nan 0.000 0.446 186 D N 6.309 126.577 120.400 -0.220 0.000 2.225 186 D HA 0.392 5.032 4.640 -0.001 0.000 0.248 186 D C -0.119 175.962 176.300 -0.366 0.000 1.096 186 D CA 0.236 54.150 54.000 -0.143 0.000 0.863 186 D CB 1.949 42.775 40.800 0.044 0.000 1.156 186 D HN 0.407 nan 8.370 nan 0.000 0.450 187 I N 2.642 123.129 120.570 -0.139 0.000 2.378 187 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 187 I C 0.284 176.453 176.117 0.087 0.000 0.992 187 I CA -0.694 60.541 61.300 -0.108 0.000 1.154 187 I CB 1.096 39.131 38.000 0.057 0.000 1.315 187 I HN -0.018 nan 8.210 nan 0.000 0.448 188 R N 6.730 127.264 120.500 0.057 0.000 2.288 188 R HA 0.442 4.782 4.340 -0.001 0.000 0.326 188 R C 0.619 177.032 176.300 0.188 0.000 0.959 188 R CA -0.532 55.649 56.100 0.134 0.000 0.834 188 R CB 1.817 32.147 30.300 0.050 0.000 1.157 188 R HN 0.678 nan 8.270 nan 0.000 0.470 189 I N 0.784 121.493 120.570 0.232 0.000 2.315 189 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 189 I C 1.050 177.293 176.117 0.209 0.000 1.117 189 I CA 1.435 62.895 61.300 0.266 0.000 1.404 189 I CB 0.113 38.176 38.000 0.105 0.000 1.071 189 I HN 0.516 nan 8.210 nan 0.000 0.419 190 Q N -0.415 119.457 119.800 0.119 0.000 2.418 190 Q HA 0.470 4.810 4.340 -0.001 0.000 0.282 190 Q C -0.342 175.676 176.000 0.031 0.000 1.044 190 Q CA 0.061 55.905 55.803 0.068 0.000 0.813 190 Q CB 2.290 31.051 28.738 0.038 0.000 1.428 190 Q HN 0.291 nan 8.270 nan 0.000 0.402 191 G N 2.036 110.843 108.800 0.013 0.000 2.499 191 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 191 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 191 G C -0.709 174.178 174.900 -0.021 0.000 1.251 191 G CA -0.034 45.060 45.100 -0.011 0.000 0.917 191 G HN 0.792 nan 8.290 nan 0.000 0.580 192 E N 1.512 121.690 120.200 -0.037 0.000 2.480 192 E HA 0.377 4.727 4.350 -0.001 0.000 0.258 192 E C 1.400 177.966 176.600 -0.056 0.000 0.984 192 E CA 1.100 57.471 56.400 -0.047 0.000 0.930 192 E CB -0.446 29.219 29.700 -0.058 0.000 0.936 192 E HN 2.410 nan 8.360 nan 0.000 0.466 193 G N 3.934 112.702 108.800 -0.054 0.000 2.153 193 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.252 193 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.252 193 G C 0.130 174.987 174.900 -0.071 0.000 0.994 193 G CA 0.526 45.587 45.100 -0.064 0.000 0.698 193 G HN 0.724 nan 8.290 nan 0.000 0.521 194 E N 0.947 121.115 120.200 -0.054 0.000 2.608 194 E HA 0.223 4.572 4.350 -0.001 0.000 0.259 194 E C 0.674 177.187 176.600 -0.145 0.000 0.951 194 E CA 0.609 56.980 56.400 -0.047 0.000 0.945 194 E CB 0.224 29.921 29.700 -0.006 0.000 0.916 194 E HN 0.262 nan 8.360 nan 0.000 0.477 195 T N 3.376 117.781 114.554 -0.249 0.000 2.919 195 T HA 0.111 4.461 4.350 -0.001 0.000 0.302 195 T C -0.128 174.093 174.700 -0.799 0.000 1.031 195 T CA -0.743 61.051 62.100 -0.511 0.000 1.127 195 T CB 1.033 69.492 68.868 -0.682 0.000 0.952 195 T HN 0.285 nan 8.240 nan 0.000 0.540 196 V N 3.921 123.465 119.914 -0.616 0.000 2.585 196 V HA 0.236 4.355 4.120 -0.001 0.000 0.296 196 V C -0.352 175.177 176.094 -0.942 0.000 1.035 196 V CA 0.228 62.161 62.300 -0.611 0.000 1.084 196 V CB -0.461 31.078 31.823 -0.473 0.000 0.953 196 V HN 0.631 nan 8.190 nan 0.000 0.483 197 F N 4.344 124.069 119.950 -0.374 0.000 2.532 197 F HA 0.719 5.246 4.527 -0.000 0.000 0.321 197 F C -0.244 175.364 175.800 -0.321 0.000 1.089 197 F CA -0.836 56.982 58.000 -0.303 0.000 0.926 197 F CB 1.508 40.426 39.000 -0.137 0.000 1.168 197 F HN 0.253 nan 8.300 nan 0.000 0.459 198 F N 0.472 120.623 119.950 0.335 0.000 2.483 198 F HA 0.507 5.034 4.527 -0.001 0.000 0.329 198 F C -0.257 175.659 175.800 0.194 0.000 1.064 198 F CA -0.986 57.179 58.000 0.276 0.000 0.986 198 F CB 1.207 40.434 39.000 0.380 0.000 1.218 198 F HN 0.268 nan 8.300 nan 0.000 0.484 199 D N 0.958 121.579 120.400 0.368 0.000 2.649 199 D HA 0.578 5.217 4.640 -0.001 0.000 0.249 199 D C -1.211 175.180 176.300 0.152 0.000 1.112 199 D CA -0.222 53.838 54.000 0.100 0.000 0.850 199 D CB 1.232 42.075 40.800 0.070 0.000 1.399 199 D HN 0.296 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.978 119.950 0.046 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 200 F CB 0.000 38.945 39.000 -0.091 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574