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 3lxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHNHNNRLVI TPGEPAGVGP DLAITLAQQD WPVELVVCAD PALLLARASQ DATA SEQUENCE LNLPLQLREY QADQPAIAQQ AGSLTILPVK TAVNVVPGKL DVGNSHYVVE DATA SEQUENCE TLAKACDGAI SGEFAALVTG PVQKSIINDA GIPFIGHTEF FADRSHCQRV DATA SEQUENCE VMMLATEELR VALATTHLPL LAVPGAITQA SLHEVITILD NDLKTKFGIT DATA SEQUENCE QPQIYVCGLN PHAGEGGHMG HEEIDTIIPA LNTLRQQGIN LIGPLPADTL DATA SEQUENCE FQPKYLQHAD AVLAMYHDQG LPVLKYQGFG RAVNITLGLP FIRTSVDHGT DATA SEQUENCE ALELAATGTA DVGSFITALN LAIKMINNS 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 0.000 176.192 176.300 -0.180 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 H N 1.285 120.263 119.070 -0.153 0.000 2.462 2 H HA 0.331 4.886 4.556 -0.002 0.000 0.292 2 H C 0.019 175.202 175.328 -0.243 0.000 1.049 2 H CA 1.694 57.653 56.048 -0.148 0.000 1.334 2 H CB -0.242 29.475 29.762 -0.075 0.000 1.404 2 H HN 0.632 nan 8.280 nan 0.000 0.544 3 N N 0.972 119.485 118.700 -0.311 0.000 2.284 3 N HA 0.263 5.001 4.740 -0.002 0.000 0.300 3 N C -1.762 173.485 175.510 -0.439 0.000 1.047 3 N CA -0.552 52.328 53.050 -0.283 0.000 0.821 3 N CB 2.073 40.486 38.487 -0.123 0.000 1.337 3 N HN 0.557 nan 8.380 nan 0.000 0.482 4 H N 0.414 119.492 119.070 0.013 0.000 2.538 4 H HA 0.256 4.811 4.556 -0.002 0.000 0.353 4 H C 0.044 175.384 175.328 0.020 0.000 1.109 4 H CA -0.625 55.433 56.048 0.017 0.000 1.192 4 H CB 1.769 31.541 29.762 0.017 0.000 1.555 4 H HN 0.673 nan 8.280 nan 0.000 0.518 5 N N 0.856 119.644 118.700 0.146 0.000 2.443 5 N HA -0.046 4.692 4.740 -0.002 0.000 0.294 5 N C 0.215 175.786 175.510 0.103 0.000 1.289 5 N CA -0.473 52.636 53.050 0.097 0.000 0.966 5 N CB 0.412 38.944 38.487 0.074 0.000 1.122 5 N HN 0.399 nan 8.380 nan 0.000 0.569 6 N N -1.879 116.875 118.700 0.089 0.000 2.389 6 N HA 0.217 4.956 4.740 -0.002 0.000 0.260 6 N C -1.253 174.311 175.510 0.090 0.000 1.191 6 N CA -0.239 52.861 53.050 0.083 0.000 0.885 6 N CB -0.088 38.443 38.487 0.074 0.000 1.162 6 N HN 0.368 nan 8.380 nan 0.000 0.512 7 R N 0.086 120.651 120.500 0.109 0.000 2.561 7 R HA 0.465 4.804 4.340 -0.002 0.000 0.297 7 R C -1.404 174.954 176.300 0.098 0.000 0.969 7 R CA -0.784 55.393 56.100 0.129 0.000 0.879 7 R CB 1.389 31.834 30.300 0.241 0.000 1.178 7 R HN 0.032 nan 8.270 nan 0.000 0.445 8 L N 2.516 123.731 121.223 -0.013 0.000 2.346 8 L HA 0.484 4.823 4.340 -0.002 0.000 0.274 8 L C -0.625 176.073 176.870 -0.286 0.000 1.007 8 L CA -0.645 54.132 54.840 -0.105 0.000 0.818 8 L CB 1.987 43.962 42.059 -0.140 0.000 1.284 8 L HN 0.306 nan 8.230 nan 0.000 0.424 9 V N 4.824 124.474 119.914 -0.440 0.000 2.472 9 V HA 0.558 4.676 4.120 -0.002 0.000 0.290 9 V C -0.340 175.537 176.094 -0.363 0.000 1.037 9 V CA -0.378 61.513 62.300 -0.682 0.000 0.908 9 V CB 1.503 32.600 31.823 -1.209 0.000 0.985 9 V HN 0.579 nan 8.190 nan 0.000 0.454 10 I N 5.826 126.218 120.570 -0.297 0.000 2.389 10 I HA 0.368 4.537 4.170 -0.002 0.000 0.288 10 I C 0.045 176.107 176.117 -0.092 0.000 0.999 10 I CA -0.408 60.814 61.300 -0.130 0.000 1.129 10 I CB 2.199 40.127 38.000 -0.120 0.000 1.288 10 I HN 0.716 nan 8.210 nan 0.000 0.444 11 T N 2.889 117.432 114.554 -0.017 0.000 2.753 11 T HA 0.339 4.688 4.350 -0.002 0.000 0.297 11 T C -2.150 172.608 174.700 0.097 0.000 0.981 11 T CA -2.009 60.097 62.100 0.010 0.000 0.956 11 T CB 1.391 70.280 68.868 0.035 0.000 0.936 11 T HN 0.257 nan 8.240 nan 0.000 0.463 12 P HA 0.111 nan 4.420 nan 0.000 0.220 12 P C 1.217 178.612 177.300 0.159 0.000 1.148 12 P CA 1.708 64.919 63.100 0.185 0.000 0.803 12 P CB -0.226 31.546 31.700 0.121 0.000 0.782 13 G N -0.684 108.175 108.800 0.099 0.000 2.481 13 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.230 13 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.230 13 G C -0.631 174.309 174.900 0.066 0.000 1.210 13 G CA -0.449 44.694 45.100 0.072 0.000 0.936 13 G HN 0.258 nan 8.290 nan 0.000 0.583 14 E N 2.688 122.910 120.200 0.036 0.000 2.729 14 E HA 0.183 4.532 4.350 -0.002 0.000 0.246 14 E C -0.454 176.194 176.600 0.080 0.000 0.984 14 E CA -0.760 55.663 56.400 0.038 0.000 0.951 14 E CB 0.769 30.473 29.700 0.007 0.000 0.914 14 E HN 0.200 nan 8.360 nan 0.000 0.509 15 P HA -0.122 nan 4.420 nan 0.000 0.219 15 P C 0.626 177.944 177.300 0.029 0.000 1.150 15 P CA 1.250 64.394 63.100 0.075 0.000 0.814 15 P CB 0.195 31.899 31.700 0.007 0.000 0.787 16 A N -0.042 122.788 122.820 0.017 0.000 2.119 16 A HA 0.213 4.532 4.320 -0.002 0.000 0.217 16 A C 1.573 179.168 177.584 0.019 0.000 1.153 16 A CA 0.944 52.985 52.037 0.007 0.000 0.692 16 A CB -1.217 17.781 19.000 -0.003 0.000 0.799 16 A HN 0.312 nan 8.150 nan 0.000 0.458 17 G N -1.321 107.499 108.800 0.035 0.000 2.510 17 G HA2 0.351 4.310 3.960 -0.002 0.000 0.280 17 G HA3 0.351 4.310 3.960 -0.002 0.000 0.280 17 G C 0.990 175.928 174.900 0.063 0.000 1.386 17 G CA 0.411 45.541 45.100 0.048 0.000 1.047 17 G HN 0.704 nan 8.290 nan 0.000 0.527 18 V N -1.962 118.002 119.914 0.084 0.000 3.541 18 V HA 0.213 4.331 4.120 -0.002 0.000 0.267 18 V C 2.334 178.520 176.094 0.153 0.000 1.213 18 V CA 1.411 63.768 62.300 0.095 0.000 1.149 18 V CB -0.521 31.347 31.823 0.075 0.000 0.822 18 V HN 0.742 nan 8.190 nan 0.000 0.462 19 G N 1.333 110.244 108.800 0.186 0.000 2.476 19 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.218 19 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.218 19 G C -0.069 174.943 174.900 0.187 0.000 1.164 19 G CA 1.410 46.671 45.100 0.269 0.000 0.768 19 G HN 0.600 nan 8.290 nan 0.000 0.560 20 P HA -0.034 nan 4.420 nan 0.000 0.215 20 P C 1.098 178.412 177.300 0.022 0.000 1.157 20 P CA 1.532 64.665 63.100 0.055 0.000 0.868 20 P CB -0.075 31.655 31.700 0.049 0.000 0.788 21 D N -0.586 119.836 120.400 0.037 0.000 2.133 21 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 21 D C 2.000 178.303 176.300 0.004 0.000 0.997 21 D CA 1.090 55.103 54.000 0.021 0.000 0.840 21 D CB -1.069 39.750 40.800 0.031 0.000 0.947 21 D HN 0.172 nan 8.370 nan 0.000 0.452 22 L N 0.257 121.497 121.223 0.028 0.000 2.109 22 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 22 L C 2.484 179.193 176.870 -0.268 0.000 1.086 22 L CA 0.953 55.782 54.840 -0.019 0.000 0.760 22 L CB -0.472 41.730 42.059 0.239 0.000 0.910 22 L HN 0.026 nan 8.230 nan 0.000 0.437 23 A N 0.545 123.179 122.820 -0.310 0.000 1.877 23 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 23 A C 2.184 179.647 177.584 -0.201 0.000 1.186 23 A CA 1.548 53.359 52.037 -0.377 0.000 0.620 23 A CB -0.657 18.204 19.000 -0.232 0.000 0.822 23 A HN 0.325 nan 8.150 nan 0.000 0.443 24 I N -0.331 120.176 120.570 -0.105 0.000 2.286 24 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 24 I C 2.519 178.616 176.117 -0.034 0.000 1.115 24 I CA 1.725 62.994 61.300 -0.052 0.000 1.392 24 I CB -0.335 37.650 38.000 -0.025 0.000 1.065 24 I HN 0.283 nan 8.210 nan 0.000 0.418 25 T N 0.897 115.427 114.554 -0.041 0.000 2.770 25 T HA -0.068 4.281 4.350 -0.002 0.000 0.263 25 T C 1.933 176.648 174.700 0.024 0.000 1.039 25 T CA 0.980 63.077 62.100 -0.005 0.000 1.142 25 T CB -0.339 68.531 68.868 0.003 0.000 0.868 25 T HN 0.210 nan 8.240 nan 0.000 0.435 26 L N 1.029 122.242 121.223 -0.016 0.000 2.137 26 L HA -0.180 4.158 4.340 -0.002 0.000 0.213 26 L C 2.807 179.832 176.870 0.259 0.000 1.085 26 L CA 1.249 56.151 54.840 0.103 0.000 0.760 26 L CB -0.563 41.397 42.059 -0.166 0.000 0.893 26 L HN 0.261 nan 8.230 nan 0.000 0.434 27 A N -1.345 121.536 122.820 0.102 0.000 2.167 27 A HA -0.102 4.216 4.320 -0.002 0.000 0.214 27 A C 1.947 179.614 177.584 0.140 0.000 1.151 27 A CA 0.603 52.719 52.037 0.132 0.000 0.735 27 A CB -0.138 18.880 19.000 0.030 0.000 0.802 27 A HN 0.358 nan 8.150 nan 0.000 0.467 28 Q N 0.370 120.231 119.800 0.102 0.000 2.482 28 Q HA -0.030 4.309 4.340 -0.002 0.000 0.209 28 Q C 0.451 176.463 176.000 0.021 0.000 0.961 28 Q CA 0.561 56.394 55.803 0.050 0.000 0.945 28 Q CB -0.259 28.494 28.738 0.026 0.000 1.012 28 Q HN 0.971 nan 8.270 nan 0.000 0.515 29 Q N -0.723 119.097 119.800 0.032 0.000 2.458 29 Q HA 0.447 4.786 4.340 -0.002 0.000 0.282 29 Q C -1.052 174.830 176.000 -0.198 0.000 1.106 29 Q CA -0.961 54.756 55.803 -0.143 0.000 0.814 29 Q CB 1.229 29.771 28.738 -0.328 0.000 1.425 29 Q HN -0.203 nan 8.270 nan 0.000 0.437 30 D N 0.388 120.619 120.400 -0.281 0.000 2.372 30 D HA 0.249 4.887 4.640 -0.002 0.000 0.243 30 D C -1.101 174.882 176.300 -0.528 0.000 1.121 30 D CA 0.422 54.290 54.000 -0.220 0.000 0.898 30 D CB 0.471 41.185 40.800 -0.143 0.000 1.202 30 D HN 0.362 nan 8.370 nan 0.000 0.428 31 W N 0.820 122.116 121.300 -0.005 0.000 2.962 31 W HA 0.304 4.963 4.660 -0.002 0.000 0.341 31 W C -1.445 175.076 176.519 0.003 0.000 1.155 31 W CA -1.484 55.859 57.345 -0.003 0.000 1.165 31 W CB 1.182 30.636 29.460 -0.010 0.000 1.435 31 W HN 0.207 nan 8.180 nan 0.000 0.546 32 P HA -0.023 nan 4.420 nan 0.000 0.235 32 P C 0.133 177.516 177.300 0.138 0.000 1.177 32 P CA 0.804 63.990 63.100 0.144 0.000 0.785 32 P CB 0.589 32.357 31.700 0.113 0.000 0.885 33 V N -2.923 117.093 119.914 0.170 0.000 3.096 33 V HA 0.513 4.632 4.120 -0.002 0.000 0.319 33 V C 0.034 176.189 176.094 0.101 0.000 1.103 33 V CA -1.582 60.786 62.300 0.112 0.000 1.016 33 V CB 1.392 33.259 31.823 0.074 0.000 1.090 33 V HN -0.168 nan 8.190 nan 0.000 0.449 34 E N 0.972 121.215 120.200 0.072 0.000 2.259 34 E HA 0.394 4.743 4.350 -0.002 0.000 0.281 34 E C -1.049 175.544 176.600 -0.013 0.000 1.037 34 E CA -0.480 55.955 56.400 0.057 0.000 0.854 34 E CB 0.932 30.687 29.700 0.092 0.000 1.051 34 E HN 0.679 nan 8.360 nan 0.000 0.409 35 L N 5.614 126.799 121.223 -0.062 0.000 2.270 35 L HA 0.259 4.598 4.340 -0.002 0.000 0.286 35 L C -0.732 176.044 176.870 -0.156 0.000 1.059 35 L CA -0.812 53.926 54.840 -0.170 0.000 0.839 35 L CB 0.959 42.861 42.059 -0.262 0.000 1.221 35 L HN 0.364 nan 8.230 nan 0.000 0.431 36 V N 4.750 124.529 119.914 -0.224 0.000 2.353 36 V HA 0.162 4.281 4.120 -0.002 0.000 0.264 36 V C 0.383 176.263 176.094 -0.357 0.000 1.049 36 V CA -0.451 61.666 62.300 -0.305 0.000 0.896 36 V CB 1.524 33.032 31.823 -0.525 0.000 1.025 36 V HN 0.373 nan 8.190 nan 0.000 0.475 37 V N 4.838 124.611 119.914 -0.234 0.000 2.364 37 V HA 0.197 4.315 4.120 -0.002 0.000 0.272 37 V C 0.337 176.334 176.094 -0.162 0.000 1.036 37 V CA -0.428 61.759 62.300 -0.187 0.000 0.880 37 V CB 1.336 33.084 31.823 -0.124 0.000 0.991 37 V HN 0.978 nan 8.190 nan 0.000 0.460 38 C N 6.566 125.759 119.300 -0.178 0.000 2.256 38 C HA 0.841 5.300 4.460 -0.002 0.000 0.333 38 C C 0.475 175.429 174.990 -0.059 0.000 1.183 38 C CA 0.329 59.270 59.018 -0.128 0.000 1.692 38 C CB -1.549 26.093 27.740 -0.164 0.000 2.274 38 C HN 1.134 nan 8.230 nan 0.000 0.509 39 A N 4.725 127.556 122.820 0.018 0.000 2.515 39 A HA 0.495 4.814 4.320 -0.002 0.000 0.292 39 A C -1.435 176.274 177.584 0.209 0.000 1.065 39 A CA -0.451 51.674 52.037 0.147 0.000 0.641 39 A CB 0.411 19.477 19.000 0.111 0.000 1.306 39 A HN 0.695 nan 8.150 nan 0.000 0.441 40 D N 0.880 121.442 120.400 0.270 0.000 2.317 40 D HA 0.329 4.968 4.640 -0.002 0.000 0.252 40 D C -1.408 174.922 176.300 0.050 0.000 1.174 40 D CA -1.395 52.674 54.000 0.115 0.000 0.866 40 D CB 1.450 42.200 40.800 -0.083 0.000 1.127 40 D HN 0.166 nan 8.370 nan 0.000 0.467 41 P HA -0.095 nan 4.420 nan 0.000 0.217 41 P C 1.149 178.452 177.300 0.006 0.000 1.151 41 P CA 0.743 63.857 63.100 0.024 0.000 0.828 41 P CB 0.194 31.911 31.700 0.028 0.000 0.788 42 A N 0.393 123.210 122.820 -0.005 0.000 1.908 42 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 42 A C 2.268 179.839 177.584 -0.023 0.000 1.181 42 A CA 1.813 53.841 52.037 -0.016 0.000 0.627 42 A CB -1.713 17.271 19.000 -0.026 0.000 0.818 42 A HN 0.207 nan 8.150 nan 0.000 0.445 43 L N -0.205 120.997 121.223 -0.034 0.000 2.012 43 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 43 L C 2.294 179.157 176.870 -0.012 0.000 1.073 43 L CA 1.852 56.672 54.840 -0.034 0.000 0.748 43 L CB -0.461 41.567 42.059 -0.052 0.000 0.891 43 L HN 0.411 nan 8.230 nan 0.000 0.431 44 L N -1.227 119.996 121.223 -0.001 0.000 2.056 44 L HA -0.213 4.126 4.340 -0.002 0.000 0.207 44 L C 2.519 179.387 176.870 -0.003 0.000 1.078 44 L CA 1.281 56.121 54.840 0.001 0.000 0.749 44 L CB -0.598 41.462 42.059 0.002 0.000 0.901 44 L HN 0.315 nan 8.230 nan 0.000 0.433 45 L N -0.449 120.772 121.223 -0.003 0.000 2.093 45 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 45 L C 2.821 179.688 176.870 -0.005 0.000 1.085 45 L CA 1.019 55.858 54.840 -0.003 0.000 0.755 45 L CB -0.675 41.383 42.059 -0.001 0.000 0.904 45 L HN 0.205 nan 8.230 nan 0.000 0.435 46 A N -0.028 122.787 122.820 -0.008 0.000 1.897 46 A HA -0.179 4.140 4.320 -0.002 0.000 0.215 46 A C 2.363 179.942 177.584 -0.008 0.000 1.181 46 A CA 1.298 53.329 52.037 -0.010 0.000 0.620 46 A CB -0.378 18.613 19.000 -0.016 0.000 0.821 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 R N 0.266 120.762 120.500 -0.007 0.000 2.096 47 R HA -0.016 4.323 4.340 -0.002 0.000 0.235 47 R C 2.113 178.412 176.300 -0.002 0.000 1.127 47 R CA 1.764 57.862 56.100 -0.003 0.000 0.968 47 R CB -0.756 29.544 30.300 0.001 0.000 0.861 47 R HN 0.408 nan 8.270 nan 0.000 0.440 48 A N -0.873 121.945 122.820 -0.003 0.000 1.902 48 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 48 A C 2.264 179.847 177.584 -0.002 0.000 1.181 48 A CA 1.861 53.897 52.037 -0.002 0.000 0.623 48 A CB -0.992 18.006 19.000 -0.002 0.000 0.818 48 A HN 0.432 nan 8.150 nan 0.000 0.443 49 S N -0.645 115.054 115.700 -0.002 0.000 2.353 49 S HA -0.259 4.209 4.470 -0.002 0.000 0.222 49 S C 2.169 176.767 174.600 -0.003 0.000 1.035 49 S CA 1.857 60.056 58.200 -0.003 0.000 1.025 49 S CB -0.403 62.795 63.200 -0.004 0.000 0.902 49 S HN 0.678 nan 8.310 nan 0.000 0.440 50 Q N 0.105 119.903 119.800 -0.003 0.000 2.152 50 Q HA -0.084 4.254 4.340 -0.002 0.000 0.206 50 Q C 1.870 177.869 176.000 -0.002 0.000 0.985 50 Q CA 1.542 57.343 55.803 -0.003 0.000 0.863 50 Q CB -0.288 28.448 28.738 -0.003 0.000 0.904 50 Q HN 0.536 nan 8.270 nan 0.000 0.422 51 L N 0.020 121.243 121.223 -0.001 0.000 2.592 51 L HA 0.107 4.446 4.340 -0.002 0.000 0.227 51 L C 0.272 177.142 176.870 -0.000 0.000 1.127 51 L CA -0.338 54.502 54.840 0.000 0.000 0.884 51 L CB -0.192 41.867 42.059 0.001 0.000 1.065 51 L HN 0.243 nan 8.230 nan 0.000 0.457 52 N N 1.284 119.984 118.700 -0.001 0.000 2.714 52 N HA -0.209 4.529 4.740 -0.002 0.000 0.252 52 N C -0.947 174.563 175.510 0.000 0.000 1.014 52 N CA 0.670 53.719 53.050 -0.000 0.000 0.735 52 N CB -1.078 37.408 38.487 -0.001 0.000 0.924 52 N HN 0.311 nan 8.380 nan 0.000 0.540 53 L N 0.091 121.314 121.223 0.001 0.000 2.362 53 L HA 0.675 5.014 4.340 -0.002 0.000 0.271 53 L C -1.878 174.994 176.870 0.003 0.000 1.002 53 L CA -1.853 52.988 54.840 0.002 0.000 0.818 53 L CB 1.969 44.030 42.059 0.003 0.000 1.298 53 L HN -0.005 nan 8.230 nan 0.000 0.420 54 P HA 0.366 nan 4.420 nan 0.000 0.277 54 P C -1.279 176.026 177.300 0.007 0.000 1.240 54 P CA -0.450 62.654 63.100 0.005 0.000 0.798 54 P CB 2.078 33.782 31.700 0.006 0.000 0.979 55 L N 0.978 122.205 121.223 0.007 0.000 2.676 55 L HA 0.335 4.673 4.340 -0.002 0.000 0.262 55 L C -1.172 175.704 176.870 0.010 0.000 0.932 55 L CA -0.284 54.561 54.840 0.008 0.000 0.932 55 L CB 1.997 44.058 42.059 0.004 0.000 1.355 55 L HN 0.449 nan 8.230 nan 0.000 0.421 56 Q N 4.977 124.785 119.800 0.014 0.000 2.331 56 Q HA 0.673 5.012 4.340 -0.002 0.000 0.267 56 Q C -1.795 174.216 176.000 0.018 0.000 1.006 56 Q CA -0.712 55.100 55.803 0.016 0.000 0.818 56 Q CB 1.671 30.420 28.738 0.018 0.000 1.276 56 Q HN 0.783 nan 8.270 nan 0.000 0.450 57 L N 4.190 125.424 121.223 0.018 0.000 2.289 57 L HA 0.557 4.896 4.340 -0.002 0.000 0.285 57 L C -0.055 176.834 176.870 0.032 0.000 1.049 57 L CA -0.655 54.198 54.840 0.023 0.000 0.804 57 L CB 1.299 43.371 42.059 0.021 0.000 1.195 57 L HN 0.607 nan 8.230 nan 0.000 0.428 58 R N 1.751 122.275 120.500 0.041 0.000 2.346 58 R HA 0.295 4.634 4.340 -0.002 0.000 0.311 58 R C -0.535 175.807 176.300 0.070 0.000 0.983 58 R CA -0.911 55.219 56.100 0.050 0.000 0.880 58 R CB 1.797 32.130 30.300 0.055 0.000 1.100 58 R HN 0.429 nan 8.270 nan 0.000 0.453 59 E N 1.973 122.212 120.200 0.065 0.000 2.392 59 E HA -0.108 4.241 4.350 -0.002 0.000 0.264 59 E C -1.213 175.466 176.600 0.131 0.000 1.024 59 E CA -0.112 56.340 56.400 0.088 0.000 0.903 59 E CB 0.392 30.125 29.700 0.054 0.000 0.963 59 E HN 0.350 nan 8.360 nan 0.000 0.432 60 Y N 3.644 123.966 120.300 0.037 0.000 2.402 60 Y HA 0.174 4.723 4.550 -0.002 0.000 0.333 60 Y C -0.605 175.325 175.900 0.049 0.000 1.076 60 Y CA -0.051 58.081 58.100 0.052 0.000 1.299 60 Y CB 0.547 39.053 38.460 0.076 0.000 1.197 60 Y HN 0.479 nan 8.280 nan 0.000 0.517 61 Q N 6.063 125.629 119.800 -0.390 0.000 2.523 61 Q HA 0.458 4.796 4.340 -0.002 0.000 0.251 61 Q C 0.637 176.287 176.000 -0.583 0.000 1.033 61 Q CA -0.181 55.371 55.803 -0.419 0.000 0.746 61 Q CB 1.580 30.219 28.738 -0.165 0.000 1.189 61 Q HN 0.971 nan 8.270 nan 0.000 0.508 62 A N 2.641 124.951 122.820 -0.849 0.000 1.940 62 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 62 A C 1.468 178.923 177.584 -0.215 0.000 1.176 62 A CA 2.110 53.814 52.037 -0.555 0.000 0.631 62 A CB -0.175 18.626 19.000 -0.330 0.000 0.814 62 A HN 0.777 nan 8.150 nan 0.000 0.446 63 D N -0.922 119.369 120.400 -0.182 0.000 2.349 63 D HA 0.003 4.642 4.640 -0.002 0.000 0.224 63 D C 0.515 176.771 176.300 -0.073 0.000 1.029 63 D CA 0.150 54.090 54.000 -0.100 0.000 0.879 63 D CB -0.204 40.547 40.800 -0.082 0.000 0.906 63 D HN 0.336 nan 8.370 nan 0.000 0.528 64 Q N 1.039 120.790 119.800 -0.081 0.000 2.212 64 Q HA 0.385 4.724 4.340 -0.002 0.000 0.238 64 Q C -2.162 173.831 176.000 -0.011 0.000 0.955 64 Q CA -1.803 53.976 55.803 -0.041 0.000 0.906 64 Q CB 0.606 29.320 28.738 -0.039 0.000 1.215 64 Q HN 0.170 nan 8.270 nan 0.000 0.478 65 P HA 0.130 nan 4.420 nan 0.000 0.271 65 P C -0.935 176.390 177.300 0.042 0.000 1.216 65 P CA -0.163 62.951 63.100 0.023 0.000 0.776 65 P CB 0.417 32.129 31.700 0.020 0.000 0.881 66 A N 3.589 126.446 122.820 0.061 0.000 2.531 66 A HA 0.224 4.543 4.320 -0.002 0.000 0.236 66 A C 0.330 177.955 177.584 0.068 0.000 1.062 66 A CA 0.136 52.222 52.037 0.082 0.000 0.760 66 A CB -0.637 18.416 19.000 0.089 0.000 0.995 66 A HN 0.517 nan 8.150 nan 0.000 0.501 67 I N 1.727 122.341 120.570 0.074 0.000 2.389 67 I HA 0.403 4.572 4.170 -0.002 0.000 0.288 67 I C 0.743 176.906 176.117 0.075 0.000 0.999 67 I CA -0.431 60.907 61.300 0.065 0.000 1.129 67 I CB 1.754 39.788 38.000 0.057 0.000 1.288 67 I HN 0.755 nan 8.210 nan 0.000 0.444 68 A N 5.376 128.242 122.820 0.075 0.000 2.561 68 A HA 0.042 4.361 4.320 -0.002 0.000 0.251 68 A C 0.208 177.857 177.584 0.109 0.000 1.062 68 A CA 0.095 52.189 52.037 0.095 0.000 0.761 68 A CB -0.058 18.991 19.000 0.083 0.000 0.986 68 A HN 0.710 nan 8.150 nan 0.000 0.510 69 Q N 1.803 121.692 119.800 0.147 0.000 2.274 69 Q HA 0.119 4.458 4.340 -0.002 0.000 0.280 69 Q C -0.117 175.984 176.000 0.167 0.000 1.047 69 Q CA 0.746 56.642 55.803 0.155 0.000 0.907 69 Q CB 0.396 29.233 28.738 0.166 0.000 1.171 69 Q HN 0.705 nan 8.270 nan 0.000 0.381 70 Q N 1.897 121.763 119.800 0.109 0.000 2.230 70 Q HA 0.481 4.820 4.340 -0.002 0.000 0.248 70 Q C -0.653 175.396 176.000 0.082 0.000 0.915 70 Q CA -0.369 55.481 55.803 0.077 0.000 0.900 70 Q CB 1.425 30.192 28.738 0.048 0.000 1.229 70 Q HN 0.804 nan 8.270 nan 0.000 0.439 71 A N 0.766 123.616 122.820 0.050 0.000 2.584 71 A HA 0.341 4.660 4.320 -0.002 0.000 0.239 71 A C 1.192 178.800 177.584 0.039 0.000 1.043 71 A CA 1.091 53.151 52.037 0.039 0.000 0.756 71 A CB -0.588 18.410 19.000 -0.004 0.000 0.963 71 A HN 1.058 nan 8.150 nan 0.000 0.511 72 G N 0.978 109.804 108.800 0.044 0.000 2.141 72 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.242 72 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.242 72 G C 0.297 175.217 174.900 0.033 0.000 0.982 72 G CA 0.906 46.025 45.100 0.032 0.000 0.662 72 G HN 2.495 nan 8.290 nan 0.000 0.527 73 S N -1.189 114.539 115.700 0.047 0.000 2.588 73 S HA 0.894 5.363 4.470 -0.002 0.000 0.275 73 S C -0.735 173.887 174.600 0.037 0.000 1.130 73 S CA -0.877 57.346 58.200 0.039 0.000 0.855 73 S CB 2.892 66.117 63.200 0.041 0.000 1.116 73 S HN 0.805 nan 8.310 nan 0.000 0.472 74 L N 0.545 121.778 121.223 0.015 0.000 2.327 74 L HA 0.665 5.004 4.340 -0.002 0.000 0.258 74 L C -0.615 176.259 176.870 0.006 0.000 1.024 74 L CA -0.850 53.984 54.840 -0.010 0.000 0.825 74 L CB 2.662 44.696 42.059 -0.043 0.000 1.386 74 L HN 0.747 nan 8.230 nan 0.000 0.417 75 T N 1.849 116.401 114.554 -0.003 0.000 2.758 75 T HA 0.473 4.822 4.350 -0.002 0.000 0.285 75 T C -0.543 174.166 174.700 0.016 0.000 0.981 75 T CA -0.185 61.938 62.100 0.039 0.000 0.965 75 T CB 1.207 70.123 68.868 0.079 0.000 0.927 75 T HN 0.235 nan 8.240 nan 0.000 0.448 76 I N 4.412 125.011 120.570 0.049 0.000 2.365 76 I HA 0.485 4.654 4.170 -0.002 0.000 0.291 76 I C -0.880 175.281 176.117 0.074 0.000 1.004 76 I CA -1.025 60.295 61.300 0.034 0.000 1.311 76 I CB 0.935 38.958 38.000 0.039 0.000 1.401 76 I HN 0.407 nan 8.210 nan 0.000 0.491 77 L N 10.815 132.041 121.223 0.006 0.000 2.335 77 L HA 0.684 5.023 4.340 -0.002 0.000 0.268 77 L C -2.593 174.306 176.870 0.048 0.000 1.037 77 L CA -2.370 52.492 54.840 0.036 0.000 0.895 77 L CB 0.611 42.602 42.059 -0.115 0.000 1.266 77 L HN 0.377 nan 8.230 nan 0.000 0.439 78 P HA 0.295 nan 4.420 nan 0.000 0.285 78 P C -1.207 176.150 177.300 0.095 0.000 1.259 78 P CA -0.201 62.948 63.100 0.082 0.000 0.794 78 P CB 1.857 33.603 31.700 0.077 0.000 0.940 79 V N 4.058 124.050 119.914 0.129 0.000 2.623 79 V HA 0.270 4.389 4.120 -0.002 0.000 0.304 79 V C 0.267 176.523 176.094 0.270 0.000 1.054 79 V CA -0.774 61.627 62.300 0.169 0.000 0.882 79 V CB 2.073 33.965 31.823 0.116 0.000 1.002 79 V HN 0.416 nan 8.190 nan 0.000 0.424 80 K N 2.447 122.960 120.400 0.188 0.000 2.249 80 K HA 0.448 4.767 4.320 -0.002 0.000 0.280 80 K C 0.520 177.153 176.600 0.055 0.000 1.033 80 K CA -0.360 55.985 56.287 0.097 0.000 0.946 80 K CB 1.292 33.819 32.500 0.044 0.000 1.005 80 K HN 0.877 nan 8.250 nan 0.000 0.469 81 T N -0.966 113.433 114.554 -0.258 0.000 2.900 81 T HA 0.140 4.489 4.350 -0.002 0.000 0.307 81 T C 1.151 175.777 174.700 -0.122 0.000 1.065 81 T CA -0.421 61.441 62.100 -0.398 0.000 1.105 81 T CB 1.337 69.889 68.868 -0.527 0.000 0.979 81 T HN 0.601 nan 8.240 nan 0.000 0.544 82 A N 2.043 124.823 122.820 -0.066 0.000 2.030 82 A HA 0.457 4.775 4.320 -0.002 0.000 0.215 82 A C 1.159 178.721 177.584 -0.038 0.000 1.164 82 A CA 0.744 52.769 52.037 -0.021 0.000 0.697 82 A CB -0.373 18.638 19.000 0.018 0.000 0.827 82 A HN 1.285 nan 8.150 nan 0.000 0.457 83 V N -1.804 118.074 119.914 -0.060 0.000 3.102 83 V HA 0.457 4.576 4.120 -0.002 0.000 0.312 83 V C -0.395 175.654 176.094 -0.075 0.000 1.135 83 V CA -1.131 61.138 62.300 -0.052 0.000 1.022 83 V CB 1.425 33.228 31.823 -0.033 0.000 1.056 83 V HN 0.454 nan 8.190 nan 0.000 0.436 84 N N 1.460 120.126 118.700 -0.057 0.000 2.454 84 N HA 0.112 4.850 4.740 -0.002 0.000 0.254 84 N C -0.574 174.899 175.510 -0.063 0.000 1.228 84 N CA 0.081 53.096 53.050 -0.059 0.000 0.900 84 N CB 1.515 39.978 38.487 -0.040 0.000 1.089 84 N HN 0.651 nan 8.380 nan 0.000 0.449 85 V N 2.428 122.300 119.914 -0.070 0.000 2.427 85 V HA 0.292 4.411 4.120 -0.002 0.000 0.286 85 V C 0.128 176.198 176.094 -0.040 0.000 1.034 85 V CA -0.867 61.395 62.300 -0.063 0.000 0.893 85 V CB 1.483 33.257 31.823 -0.082 0.000 0.982 85 V HN 0.508 nan 8.190 nan 0.000 0.452 86 V N 7.130 127.025 119.914 -0.031 0.000 2.378 86 V HA 0.368 4.487 4.120 -0.002 0.000 0.288 86 V C -2.347 173.738 176.094 -0.016 0.000 1.016 86 V CA -2.024 60.264 62.300 -0.021 0.000 0.840 86 V CB 1.823 33.636 31.823 -0.018 0.000 0.994 86 V HN 0.751 nan 8.190 nan 0.000 0.431 87 P HA 0.241 nan 4.420 nan 0.000 0.265 87 P C 1.052 178.350 177.300 -0.004 0.000 1.193 87 P CA 1.233 64.329 63.100 -0.005 0.000 0.765 87 P CB 0.724 32.422 31.700 -0.003 0.000 0.823 88 G N 1.666 110.466 108.800 -0.001 0.000 2.225 88 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.254 88 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.254 88 G C 0.019 174.916 174.900 -0.004 0.000 0.988 88 G CA -0.164 44.936 45.100 -0.001 0.000 0.625 88 G HN 0.546 nan 8.290 nan 0.000 0.527 89 K N 0.964 121.360 120.400 -0.007 0.000 2.367 89 K HA 0.522 4.840 4.320 -0.002 0.000 0.263 89 K C 0.554 177.146 176.600 -0.013 0.000 1.000 89 K CA -0.628 55.653 56.287 -0.010 0.000 0.891 89 K CB 1.634 34.127 32.500 -0.011 0.000 1.117 89 K HN 0.285 nan 8.250 nan 0.000 0.443 90 L N 2.100 123.315 121.223 -0.013 0.000 2.485 90 L HA 0.044 4.383 4.340 -0.002 0.000 0.275 90 L C 0.411 177.270 176.870 -0.019 0.000 1.207 90 L CA 0.543 55.372 54.840 -0.018 0.000 0.855 90 L CB 0.165 42.212 42.059 -0.021 0.000 1.114 90 L HN 0.516 nan 8.230 nan 0.000 0.485 91 D N 1.159 121.547 120.400 -0.021 0.000 2.602 91 D HA 0.160 4.799 4.640 -0.002 0.000 0.245 91 D C 0.625 176.915 176.300 -0.016 0.000 1.325 91 D CA -0.491 53.498 54.000 -0.018 0.000 0.952 91 D CB 1.967 42.755 40.800 -0.020 0.000 1.317 91 D HN 0.233 nan 8.370 nan 0.000 0.577 92 V N 2.707 122.613 119.914 -0.014 0.000 2.453 92 V HA -0.099 4.019 4.120 -0.002 0.000 0.252 92 V C 2.192 178.297 176.094 0.017 0.000 1.068 92 V CA 2.065 64.359 62.300 -0.010 0.000 1.070 92 V CB -1.133 30.690 31.823 -0.000 0.000 0.664 92 V HN 0.547 nan 8.190 nan 0.000 0.461 93 G N 0.432 109.244 108.800 0.020 0.000 2.499 93 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.221 93 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.221 93 G C 1.242 176.173 174.900 0.052 0.000 1.109 93 G CA 1.143 46.264 45.100 0.035 0.000 0.749 93 G HN 0.680 nan 8.290 nan 0.000 0.568 94 N N -0.683 118.038 118.700 0.035 0.000 2.203 94 N HA 0.136 4.875 4.740 -0.002 0.000 0.207 94 N C 1.761 177.342 175.510 0.119 0.000 1.130 94 N CA -0.082 53.007 53.050 0.065 0.000 0.861 94 N CB 0.632 39.113 38.487 -0.009 0.000 1.005 94 N HN 0.103 nan 8.380 nan 0.000 0.507 95 S N -0.096 115.617 115.700 0.021 0.000 2.387 95 S HA -0.061 4.408 4.470 -0.002 0.000 0.226 95 S C 1.458 175.962 174.600 -0.161 0.000 1.026 95 S CA 0.597 58.730 58.200 -0.112 0.000 0.972 95 S CB -0.154 62.926 63.200 -0.200 0.000 0.814 95 S HN 0.459 nan 8.310 nan 0.000 0.477 96 H N -0.254 118.809 119.070 -0.012 0.000 2.387 96 H HA -0.123 4.431 4.556 -0.002 0.000 0.299 96 H C 2.039 177.370 175.328 0.006 0.000 1.099 96 H CA 1.800 57.845 56.048 -0.006 0.000 1.315 96 H CB -0.459 29.317 29.762 0.022 0.000 1.380 96 H HN 0.583 nan 8.280 nan 0.000 0.513 97 Y N 1.666 121.995 120.300 0.048 0.000 2.181 97 Y HA -0.220 4.328 4.550 -0.002 0.000 0.288 97 Y C 2.403 178.277 175.900 -0.045 0.000 1.146 97 Y CA 1.261 59.365 58.100 0.007 0.000 1.164 97 Y CB -0.592 37.868 38.460 0.001 0.000 0.982 97 Y HN -0.129 nan 8.280 nan 0.000 0.515 98 V N -0.287 119.455 119.914 -0.286 0.000 2.255 98 V HA -0.332 3.787 4.120 -0.002 0.000 0.247 98 V C 2.394 178.231 176.094 -0.429 0.000 1.051 98 V CA 2.001 64.044 62.300 -0.427 0.000 1.018 98 V CB -1.006 30.660 31.823 -0.260 0.000 0.641 98 V HN 0.400 nan 8.190 nan 0.000 0.445 99 V N -0.092 119.589 119.914 -0.388 0.000 2.490 99 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 99 V C 2.424 178.409 176.094 -0.182 0.000 1.061 99 V CA 2.172 64.232 62.300 -0.399 0.000 1.064 99 V CB -0.657 30.951 31.823 -0.358 0.000 0.670 99 V HN 0.676 nan 8.190 nan 0.000 0.461 100 E N 0.716 120.846 120.200 -0.115 0.000 2.077 100 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 100 E C 2.327 178.888 176.600 -0.065 0.000 0.989 100 E CA 1.914 58.297 56.400 -0.029 0.000 0.800 100 E CB -0.106 29.592 29.700 -0.003 0.000 0.746 100 E HN 0.798 nan 8.360 nan 0.000 0.452 101 T N -0.815 113.612 114.554 -0.212 0.000 2.857 101 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 101 T C 2.052 176.729 174.700 -0.038 0.000 1.048 101 T CA 0.934 62.928 62.100 -0.178 0.000 1.139 101 T CB -0.401 68.266 68.868 -0.335 0.000 0.874 101 T HN 0.123 nan 8.240 nan 0.000 0.455 102 L N 1.370 122.576 121.223 -0.028 0.000 1.994 102 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 102 L C 3.441 180.583 176.870 0.454 0.000 1.071 102 L CA 1.477 56.431 54.840 0.190 0.000 0.745 102 L CB -1.268 40.690 42.059 -0.169 0.000 0.892 102 L HN 0.379 nan 8.230 nan 0.000 0.431 103 A N 0.390 123.479 122.820 0.449 0.000 1.903 103 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 103 A C 2.379 180.107 177.584 0.240 0.000 1.191 103 A CA 2.266 54.563 52.037 0.433 0.000 0.638 103 A CB -0.535 18.663 19.000 0.331 0.000 0.823 103 A HN 0.368 nan 8.150 nan 0.000 0.451 104 K N -0.917 119.581 120.400 0.163 0.000 2.057 104 K HA 0.002 4.320 4.320 -0.002 0.000 0.206 104 K C 2.367 179.049 176.600 0.137 0.000 1.050 104 K CA 1.020 57.381 56.287 0.124 0.000 0.935 104 K CB -0.289 32.265 32.500 0.090 0.000 0.715 104 K HN 0.466 nan 8.250 nan 0.000 0.439 105 A N 0.873 123.747 122.820 0.090 0.000 1.898 105 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 105 A C 2.391 179.939 177.584 -0.060 0.000 1.181 105 A CA 1.440 53.478 52.037 0.001 0.000 0.620 105 A CB -1.018 17.939 19.000 -0.073 0.000 0.819 105 A HN 0.500 nan 8.150 nan 0.000 0.442 106 C N -0.279 119.008 119.300 -0.022 0.000 2.453 106 C HA -0.099 4.359 4.460 -0.002 0.000 0.277 106 C C 2.301 177.162 174.990 -0.215 0.000 1.262 106 C CA 1.480 60.367 59.018 -0.218 0.000 1.718 106 C CB -1.287 26.560 27.740 0.178 0.000 2.031 106 C HN 0.645 nan 8.230 nan 0.000 0.480 107 D N 0.291 120.668 120.400 -0.038 0.000 2.133 107 D HA -0.063 4.576 4.640 -0.002 0.000 0.195 107 D C 2.313 178.559 176.300 -0.091 0.000 0.997 107 D CA 1.859 55.836 54.000 -0.038 0.000 0.840 107 D CB -0.880 39.931 40.800 0.019 0.000 0.947 107 D HN 0.671 nan 8.370 nan 0.000 0.452 108 G N 0.491 109.257 108.800 -0.056 0.000 2.402 108 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.216 108 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.216 108 G C 1.703 176.484 174.900 -0.199 0.000 1.162 108 G CA 1.151 46.140 45.100 -0.186 0.000 0.777 108 G HN 0.408 nan 8.290 nan 0.000 0.539 109 A N 0.681 123.349 122.820 -0.254 0.000 1.930 109 A HA 0.106 4.424 4.320 -0.002 0.000 0.217 109 A C 2.380 179.716 177.584 -0.414 0.000 1.175 109 A CA 1.081 52.812 52.037 -0.509 0.000 0.627 109 A CB -0.318 17.852 19.000 -1.383 0.000 0.815 109 A HN 0.369 nan 8.150 nan 0.000 0.443 110 I N 0.630 120.974 120.570 -0.377 0.000 2.127 110 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 110 I C 2.874 178.982 176.117 -0.016 0.000 1.075 110 I CA 1.902 63.173 61.300 -0.049 0.000 1.334 110 I CB -0.257 37.741 38.000 -0.005 0.000 1.040 110 I HN 0.526 nan 8.210 nan 0.000 0.405 111 S N -0.043 115.613 115.700 -0.074 0.000 2.461 111 S HA 0.099 4.568 4.470 -0.002 0.000 0.228 111 S C 1.723 176.290 174.600 -0.056 0.000 1.005 111 S CA 0.657 58.822 58.200 -0.058 0.000 0.942 111 S CB 0.395 63.542 63.200 -0.088 0.000 0.776 111 S HN 0.662 nan 8.310 nan 0.000 0.514 112 G N 1.102 109.860 108.800 -0.069 0.000 2.176 112 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.232 112 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.232 112 G C 0.547 175.387 174.900 -0.100 0.000 0.986 112 G CA 0.523 45.603 45.100 -0.033 0.000 0.643 112 G HN 0.550 nan 8.290 nan 0.000 0.522 113 E N -0.793 119.268 120.200 -0.232 0.000 2.130 113 E HA -0.058 4.291 4.350 -0.002 0.000 0.196 113 E C 0.140 176.441 176.600 -0.500 0.000 0.998 113 E CA 0.849 56.997 56.400 -0.419 0.000 0.806 113 E CB -0.085 29.215 29.700 -0.668 0.000 0.738 113 E HN 0.457 nan 8.360 nan 0.000 0.459 114 F N -1.270 118.648 119.950 -0.054 0.000 2.458 114 F HA 0.441 4.966 4.527 -0.002 0.000 0.336 114 F C 0.817 176.583 175.800 -0.057 0.000 1.114 114 F CA -0.544 57.407 58.000 -0.081 0.000 0.987 114 F CB 1.598 40.500 39.000 -0.164 0.000 1.130 114 F HN -0.127 nan 8.300 nan 0.000 0.458 115 A N 2.184 125.098 122.820 0.157 0.000 2.067 115 A HA 0.556 4.874 4.320 -0.002 0.000 0.217 115 A C 0.807 178.375 177.584 -0.026 0.000 1.156 115 A CA 1.199 53.291 52.037 0.091 0.000 0.683 115 A CB -0.272 18.768 19.000 0.068 0.000 0.808 115 A HN 0.854 nan 8.150 nan 0.000 0.455 116 A N -1.577 121.232 122.820 -0.019 0.000 2.604 116 A HA 0.625 4.943 4.320 -0.002 0.000 0.295 116 A C -1.324 176.214 177.584 -0.075 0.000 1.067 116 A CA -0.378 51.630 52.037 -0.049 0.000 0.683 116 A CB 0.644 19.584 19.000 -0.099 0.000 1.281 116 A HN 0.445 nan 8.150 nan 0.000 0.407 117 L N 2.107 123.294 121.223 -0.061 0.000 2.298 117 L HA 0.681 5.020 4.340 -0.002 0.000 0.284 117 L C -1.346 175.475 176.870 -0.082 0.000 1.013 117 L CA -0.781 53.979 54.840 -0.134 0.000 0.824 117 L CB 1.469 43.386 42.059 -0.236 0.000 1.221 117 L HN 0.527 nan 8.230 nan 0.000 0.418 118 V N 2.838 122.697 119.914 -0.091 0.000 2.417 118 V HA 0.482 4.600 4.120 -0.002 0.000 0.291 118 V C 0.161 176.209 176.094 -0.076 0.000 1.024 118 V CA -0.519 61.741 62.300 -0.067 0.000 0.861 118 V CB 1.788 33.604 31.823 -0.011 0.000 0.985 118 V HN 0.822 nan 8.190 nan 0.000 0.436 119 T N 1.534 115.964 114.554 -0.207 0.000 2.797 119 T HA 0.745 5.094 4.350 -0.002 0.000 0.279 119 T C 0.352 174.739 174.700 -0.521 0.000 0.991 119 T CA -0.332 61.589 62.100 -0.298 0.000 0.979 119 T CB 1.696 70.218 68.868 -0.577 0.000 0.943 119 T HN 0.850 nan 8.240 nan 0.000 0.444 120 G N 2.566 111.164 108.800 -0.338 0.000 2.588 120 G HA2 0.624 4.583 3.960 -0.002 0.000 0.281 120 G HA3 0.624 4.583 3.960 -0.002 0.000 0.281 120 G C -2.648 172.203 174.900 -0.082 0.000 1.236 120 G CA -1.725 43.185 45.100 -0.317 0.000 0.969 120 G HN 0.675 nan 8.290 nan 0.000 0.504 121 P HA 0.309 nan 4.420 nan 0.000 0.279 121 P C -0.146 177.212 177.300 0.096 0.000 1.239 121 P CA -0.216 62.920 63.100 0.061 0.000 0.789 121 P CB 1.469 33.217 31.700 0.080 0.000 0.933 122 V N -0.197 119.758 119.914 0.068 0.000 3.046 122 V HA 0.664 4.783 4.120 -0.002 0.000 0.316 122 V C -0.603 175.449 176.094 -0.070 0.000 1.104 122 V CA -1.160 61.100 62.300 -0.066 0.000 1.006 122 V CB 1.844 33.502 31.823 -0.275 0.000 1.058 122 V HN 0.336 nan 8.190 nan 0.000 0.440 123 Q N 1.278 121.008 119.800 -0.116 0.000 2.368 123 Q HA 0.388 4.727 4.340 -0.002 0.000 0.263 123 Q C 0.738 176.665 176.000 -0.121 0.000 1.009 123 Q CA -0.102 55.653 55.803 -0.081 0.000 0.818 123 Q CB 1.767 30.469 28.738 -0.061 0.000 1.239 123 Q HN 0.896 nan 8.270 nan 0.000 0.464 124 K N 1.860 122.237 120.400 -0.038 0.000 2.063 124 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 124 K C 1.364 177.949 176.600 -0.026 0.000 1.048 124 K CA 1.947 58.253 56.287 0.031 0.000 0.928 124 K CB 0.043 32.603 32.500 0.100 0.000 0.713 124 K HN 0.732 nan 8.250 nan 0.000 0.442 125 S N 0.803 116.485 115.700 -0.030 0.000 2.356 125 S HA -0.191 4.277 4.470 -0.002 0.000 0.223 125 S C 1.998 176.567 174.600 -0.052 0.000 1.032 125 S CA 1.233 59.415 58.200 -0.030 0.000 1.005 125 S CB -0.474 62.712 63.200 -0.023 0.000 0.867 125 S HN 0.352 nan 8.310 nan 0.000 0.449 126 I N 1.652 122.177 120.570 -0.075 0.000 2.546 126 I HA 0.073 4.242 4.170 -0.002 0.000 0.255 126 I C 2.019 178.060 176.117 -0.127 0.000 1.163 126 I CA 0.608 61.857 61.300 -0.084 0.000 1.457 126 I CB -0.300 37.655 38.000 -0.075 0.000 1.092 126 I HN 0.330 nan 8.210 nan 0.000 0.434 127 I N 0.331 120.784 120.570 -0.195 0.000 2.202 127 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 127 I C 2.008 178.023 176.117 -0.170 0.000 1.091 127 I CA 1.034 62.166 61.300 -0.279 0.000 1.368 127 I CB -0.621 37.064 38.000 -0.526 0.000 1.058 127 I HN 0.239 nan 8.210 nan 0.000 0.410 128 N N 0.869 119.514 118.700 -0.091 0.000 2.166 128 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 128 N C 1.359 176.848 175.510 -0.034 0.000 1.019 128 N CA 1.319 54.349 53.050 -0.033 0.000 0.856 128 N CB -0.494 37.993 38.487 -0.000 0.000 0.993 128 N HN 0.312 nan 8.380 nan 0.000 0.426 129 D N 0.561 120.936 120.400 -0.042 0.000 2.263 129 D HA -0.020 4.618 4.640 -0.002 0.000 0.208 129 D C 1.206 177.493 176.300 -0.021 0.000 0.971 129 D CA 0.502 54.486 54.000 -0.026 0.000 0.867 129 D CB -0.107 40.676 40.800 -0.027 0.000 0.929 129 D HN 0.248 nan 8.370 nan 0.000 0.492 130 A N -0.437 122.356 122.820 -0.046 0.000 2.278 130 A HA 0.441 4.760 4.320 -0.002 0.000 0.212 130 A C 1.636 179.218 177.584 -0.002 0.000 1.213 130 A CA 0.746 52.767 52.037 -0.027 0.000 0.840 130 A CB -0.270 18.670 19.000 -0.100 0.000 0.866 130 A HN 0.189 nan 8.150 nan 0.000 0.489 131 G N -0.613 108.182 108.800 -0.007 0.000 2.147 131 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.244 131 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.244 131 G C -0.037 174.869 174.900 0.010 0.000 1.005 131 G CA 0.416 45.526 45.100 0.018 0.000 0.713 131 G HN 0.517 nan 8.290 nan 0.000 0.515 132 I N 1.227 121.772 120.570 -0.043 0.000 2.339 132 I HA 0.312 4.481 4.170 -0.002 0.000 0.290 132 I C -2.078 174.065 176.117 0.044 0.000 0.994 132 I CA -2.590 58.691 61.300 -0.032 0.000 1.191 132 I CB 1.882 39.781 38.000 -0.168 0.000 1.343 132 I HN -0.173 nan 8.210 nan 0.000 0.458 133 P HA 0.144 nan 4.420 nan 0.000 0.263 133 P C -1.006 176.426 177.300 0.220 0.000 1.195 133 P CA 0.348 63.517 63.100 0.115 0.000 0.762 133 P CB 0.157 31.912 31.700 0.091 0.000 0.799 134 F N 4.006 123.938 119.950 -0.030 0.000 2.654 134 F HA 0.251 4.777 4.527 -0.002 0.000 0.314 134 F C -0.505 175.255 175.800 -0.067 0.000 1.116 134 F CA -0.612 57.352 58.000 -0.059 0.000 1.017 134 F CB 1.065 39.984 39.000 -0.134 0.000 1.285 134 F HN 0.055 nan 8.300 nan 0.000 0.448 135 I N 1.889 122.208 120.570 -0.419 0.000 3.818 135 I HA 0.482 4.651 4.170 -0.002 0.000 0.242 135 I C 1.009 176.859 176.117 -0.444 0.000 1.111 135 I CA 0.635 61.774 61.300 -0.268 0.000 1.576 135 I CB -0.144 37.738 38.000 -0.196 0.000 1.572 135 I HN 0.608 nan 8.210 nan 0.000 0.450 136 G N -1.022 107.362 108.800 -0.694 0.000 2.766 136 G HA2 0.350 4.308 3.960 -0.002 0.000 0.288 136 G HA3 0.350 4.308 3.960 -0.002 0.000 0.288 136 G C 0.321 174.754 174.900 -0.778 0.000 1.408 136 G CA -0.255 44.492 45.100 -0.588 0.000 0.852 136 G HN 0.207 nan 8.290 nan 0.000 0.487 137 H N -0.325 118.523 119.070 -0.369 0.000 2.390 137 H HA -0.115 4.440 4.556 -0.002 0.000 0.298 137 H C 2.726 177.789 175.328 -0.442 0.000 1.106 137 H CA 2.109 57.854 56.048 -0.505 0.000 1.297 137 H CB -0.227 29.322 29.762 -0.356 0.000 1.375 137 H HN 0.425 nan 8.280 nan 0.000 0.509 138 T N 1.086 115.608 114.554 -0.054 0.000 2.674 138 T HA -0.132 4.217 4.350 -0.002 0.000 0.265 138 T C 1.927 176.626 174.700 -0.002 0.000 1.039 138 T CA 1.665 63.790 62.100 0.041 0.000 1.150 138 T CB -0.088 68.805 68.868 0.042 0.000 0.864 138 T HN 0.373 nan 8.240 nan 0.000 0.427 139 E N 0.525 120.664 120.200 -0.102 0.000 2.107 139 E HA 0.045 4.394 4.350 -0.002 0.000 0.191 139 E C 1.662 178.220 176.600 -0.070 0.000 0.982 139 E CA 0.479 56.825 56.400 -0.091 0.000 0.809 139 E CB -0.446 29.170 29.700 -0.140 0.000 0.756 139 E HN 0.532 nan 8.360 nan 0.000 0.459 140 F N 0.070 119.832 119.950 -0.313 0.000 2.113 140 F HA -0.170 4.355 4.527 -0.002 0.000 0.297 140 F C 1.552 177.356 175.800 0.006 0.000 1.103 140 F CA 1.195 59.066 58.000 -0.213 0.000 1.248 140 F CB -0.041 38.773 39.000 -0.311 0.000 0.999 140 F HN -0.059 nan 8.300 nan 0.000 0.475 141 F N 0.792 120.860 119.950 0.197 0.000 2.146 141 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 141 F C 2.647 178.445 175.800 -0.003 0.000 1.096 141 F CA 0.742 58.827 58.000 0.141 0.000 1.275 141 F CB -1.807 37.369 39.000 0.294 0.000 1.008 141 F HN 0.080 nan 8.300 nan 0.000 0.480 142 A N 0.345 123.257 122.820 0.154 0.000 1.865 142 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 142 A C 2.009 179.574 177.584 -0.032 0.000 1.191 142 A CA 2.223 54.283 52.037 0.039 0.000 0.623 142 A CB -0.958 18.055 19.000 0.020 0.000 0.826 142 A HN 0.298 nan 8.150 nan 0.000 0.444 143 D N -1.140 119.212 120.400 -0.079 0.000 2.144 143 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 143 D C 2.065 178.197 176.300 -0.280 0.000 0.978 143 D CA 1.160 55.079 54.000 -0.135 0.000 0.833 143 D CB -0.317 40.411 40.800 -0.120 0.000 0.961 143 D HN 0.498 nan 8.370 nan 0.000 0.470 144 R N 0.194 120.504 120.500 -0.316 0.000 2.153 144 R HA 0.064 4.403 4.340 -0.002 0.000 0.218 144 R C 1.865 177.927 176.300 -0.396 0.000 1.072 144 R CA 0.644 56.513 56.100 -0.386 0.000 0.990 144 R CB 0.108 30.173 30.300 -0.391 0.000 0.889 144 R HN -0.073 nan 8.270 nan 0.000 0.452 145 S N -0.569 115.012 115.700 -0.198 0.000 2.522 145 S HA -0.019 4.450 4.470 -0.002 0.000 0.227 145 S C -0.414 174.140 174.600 -0.077 0.000 0.986 145 S CA 0.447 58.608 58.200 -0.066 0.000 0.929 145 S CB -0.116 63.122 63.200 0.063 0.000 0.769 145 S HN 0.547 nan 8.310 nan 0.000 0.529 146 H N -1.191 117.893 119.070 0.023 0.000 2.791 146 H HA -0.171 4.383 4.556 -0.002 0.000 0.302 146 H C 0.066 175.402 175.328 0.013 0.000 1.198 146 H CA 0.483 56.539 56.048 0.012 0.000 1.145 146 H CB -2.162 27.607 29.762 0.012 0.000 1.385 146 H HN 0.397 nan 8.280 nan 0.000 0.409 147 C N 1.132 120.468 119.300 0.060 0.000 2.303 147 C HA 0.135 4.594 4.460 -0.002 0.000 0.341 147 C C 1.905 176.914 174.990 0.032 0.000 1.244 147 C CA -0.283 58.757 59.018 0.037 0.000 1.765 147 C CB 0.374 28.113 27.740 -0.002 0.000 2.379 147 C HN 0.650 nan 8.230 nan 0.000 0.530 148 Q N 2.473 122.295 119.800 0.036 0.000 2.230 148 Q HA 0.053 4.392 4.340 -0.002 0.000 0.202 148 Q C 0.804 176.817 176.000 0.022 0.000 0.963 148 Q CA 1.004 56.825 55.803 0.031 0.000 0.866 148 Q CB 0.263 29.019 28.738 0.031 0.000 0.931 148 Q HN 0.734 nan 8.270 nan 0.000 0.452 149 R N -0.020 120.491 120.500 0.018 0.000 2.584 149 R HA 0.373 4.712 4.340 -0.002 0.000 0.276 149 R C -1.406 174.899 176.300 0.009 0.000 1.046 149 R CA -0.289 55.821 56.100 0.016 0.000 0.906 149 R CB 1.916 32.229 30.300 0.022 0.000 1.215 149 R HN -0.041 nan 8.270 nan 0.000 0.449 150 V N 0.292 120.212 119.914 0.009 0.000 2.960 150 V HA 0.799 4.918 4.120 -0.002 0.000 0.315 150 V C -0.924 175.177 176.094 0.012 0.000 1.087 150 V CA -0.730 61.572 62.300 0.004 0.000 0.982 150 V CB 2.185 34.011 31.823 0.004 0.000 1.039 150 V HN 0.395 nan 8.190 nan 0.000 0.437 151 V N 3.979 123.899 119.914 0.011 0.000 2.588 151 V HA 0.444 4.563 4.120 -0.002 0.000 0.304 151 V C 0.037 176.141 176.094 0.018 0.000 1.042 151 V CA -0.493 61.816 62.300 0.014 0.000 0.877 151 V CB 1.808 33.639 31.823 0.014 0.000 0.996 151 V HN 1.020 nan 8.190 nan 0.000 0.425 152 M N 6.520 126.129 119.600 0.014 0.000 2.185 152 M HA 0.503 4.982 4.480 -0.002 0.000 0.357 152 M C -0.765 175.539 176.300 0.007 0.000 1.260 152 M CA 0.096 55.404 55.300 0.014 0.000 1.124 152 M CB 0.818 33.423 32.600 0.008 0.000 1.600 152 M HN 0.861 nan 8.290 nan 0.000 0.467 153 M N 5.922 125.534 119.600 0.019 0.000 2.464 153 M HA 0.487 4.966 4.480 -0.002 0.000 0.308 153 M C -2.257 174.051 176.300 0.014 0.000 1.127 153 M CA -0.896 54.412 55.300 0.014 0.000 0.913 153 M CB 2.118 34.739 32.600 0.036 0.000 1.689 153 M HN 0.681 nan 8.290 nan 0.000 0.445 154 L N 4.443 125.663 121.223 -0.004 0.000 2.329 154 L HA 0.968 5.307 4.340 -0.002 0.000 0.279 154 L C -1.384 175.491 176.870 0.009 0.000 1.014 154 L CA 0.013 54.852 54.840 -0.002 0.000 0.814 154 L CB 1.682 43.724 42.059 -0.029 0.000 1.257 154 L HN 0.858 nan 8.230 nan 0.000 0.424 155 A N 2.344 125.179 122.820 0.025 0.000 2.549 155 A HA 0.824 5.143 4.320 -0.002 0.000 0.297 155 A C -0.553 177.055 177.584 0.040 0.000 1.061 155 A CA -0.132 51.924 52.037 0.032 0.000 0.690 155 A CB 1.451 20.486 19.000 0.058 0.000 1.287 155 A HN 0.732 nan 8.150 nan 0.000 0.402 156 T N -1.589 112.987 114.554 0.036 0.000 2.919 156 T HA 0.690 5.039 4.350 -0.002 0.000 0.282 156 T C 1.412 176.141 174.700 0.049 0.000 1.020 156 T CA 0.284 62.409 62.100 0.041 0.000 0.994 156 T CB 0.821 69.707 68.868 0.030 0.000 1.180 156 T HN 1.184 nan 8.240 nan 0.000 0.566 157 E N -0.271 119.959 120.200 0.051 0.000 2.187 157 E HA -0.071 4.278 4.350 -0.002 0.000 0.199 157 E C 1.897 178.522 176.600 0.040 0.000 1.004 157 E CA 2.236 58.668 56.400 0.053 0.000 0.813 157 E CB -1.542 28.186 29.700 0.048 0.000 0.736 157 E HN 0.950 nan 8.360 nan 0.000 0.468 158 E N -1.369 118.848 120.200 0.028 0.000 2.498 158 E HA 0.614 4.963 4.350 -0.002 0.000 0.203 158 E C 0.511 177.114 176.600 0.006 0.000 1.013 158 E CA 0.580 56.990 56.400 0.016 0.000 0.927 158 E CB 0.462 30.170 29.700 0.013 0.000 1.012 158 E HN 0.645 nan 8.360 nan 0.000 0.482 159 L N -0.141 121.087 121.223 0.008 0.000 2.549 159 L HA 0.595 4.934 4.340 -0.002 0.000 0.259 159 L C -1.710 175.158 176.870 -0.003 0.000 0.934 159 L CA -0.661 54.182 54.840 0.006 0.000 0.865 159 L CB 2.372 44.454 42.059 0.038 0.000 1.352 159 L HN 0.050 nan 8.230 nan 0.000 0.410 160 R N 4.197 124.679 120.500 -0.030 0.000 2.476 160 R HA 0.816 5.155 4.340 -0.002 0.000 0.305 160 R C -1.568 174.717 176.300 -0.025 0.000 0.965 160 R CA -0.919 55.150 56.100 -0.053 0.000 0.867 160 R CB 2.361 32.565 30.300 -0.161 0.000 1.176 160 R HN 0.406 nan 8.270 nan 0.000 0.447 161 V N 2.096 122.011 119.914 0.001 0.000 2.540 161 V HA 0.664 4.783 4.120 -0.002 0.000 0.302 161 V C -0.158 175.932 176.094 -0.007 0.000 1.035 161 V CA -0.750 61.564 62.300 0.023 0.000 0.873 161 V CB 1.705 33.570 31.823 0.070 0.000 0.992 161 V HN 0.934 nan 8.190 nan 0.000 0.428 162 A N 5.426 128.238 122.820 -0.013 0.000 2.311 162 A HA 0.959 5.278 4.320 -0.002 0.000 0.334 162 A C -0.954 176.620 177.584 -0.016 0.000 1.139 162 A CA -0.661 51.366 52.037 -0.017 0.000 0.830 162 A CB 1.119 20.108 19.000 -0.018 0.000 1.234 162 A HN 0.777 nan 8.150 nan 0.000 0.483 163 L N 1.050 122.262 121.223 -0.019 0.000 2.341 163 L HA 0.524 4.863 4.340 -0.002 0.000 0.278 163 L C 1.197 178.068 176.870 0.002 0.000 1.005 163 L CA -0.625 54.204 54.840 -0.018 0.000 0.818 163 L CB 2.011 44.048 42.059 -0.037 0.000 1.259 163 L HN 0.887 nan 8.230 nan 0.000 0.418 164 A N 1.655 124.485 122.820 0.016 0.000 2.016 164 A HA 0.082 4.401 4.320 -0.002 0.000 0.217 164 A C 0.881 178.490 177.584 0.042 0.000 1.162 164 A CA 1.364 53.419 52.037 0.030 0.000 0.662 164 A CB -0.204 18.821 19.000 0.041 0.000 0.812 164 A HN 0.740 nan 8.150 nan 0.000 0.450 165 T N -4.551 110.035 114.554 0.054 0.000 2.900 165 T HA 0.558 4.907 4.350 -0.002 0.000 0.303 165 T C 0.093 174.817 174.700 0.041 0.000 1.142 165 T CA 0.168 62.302 62.100 0.058 0.000 1.007 165 T CB 1.758 70.679 68.868 0.089 0.000 1.156 165 T HN 0.396 nan 8.240 nan 0.000 0.490 166 T N -0.826 113.727 114.554 -0.000 0.000 2.638 166 T HA 0.314 4.663 4.350 -0.002 0.000 0.169 166 T C 0.111 174.696 174.700 -0.192 0.000 0.790 166 T CA -0.228 61.803 62.100 -0.114 0.000 1.151 166 T CB -0.552 68.218 68.868 -0.162 0.000 2.581 166 T HN 0.742 nan 8.240 nan 0.000 0.391 167 H N 1.390 120.506 119.070 0.078 0.000 2.820 167 H HA 0.631 5.186 4.556 -0.002 0.000 0.248 167 H C -0.764 174.557 175.328 -0.012 0.000 1.714 167 H CA -0.339 55.708 56.048 -0.002 0.000 1.334 167 H CB -0.500 29.261 29.762 -0.001 0.000 1.693 167 H HN 0.198 nan 8.280 nan 0.000 0.548 168 L N 2.439 123.693 121.223 0.052 0.000 2.354 168 L HA 0.466 4.804 4.340 -0.002 0.000 0.269 168 L C -2.000 174.873 176.870 0.005 0.000 1.005 168 L CA -2.402 52.456 54.840 0.029 0.000 0.819 168 L CB 1.956 44.028 42.059 0.021 0.000 1.311 168 L HN 0.353 nan 8.230 nan 0.000 0.423 169 P HA 0.050 nan 4.420 nan 0.000 0.269 169 P C 0.550 177.824 177.300 -0.043 0.000 1.209 169 P CA -0.468 62.618 63.100 -0.023 0.000 0.776 169 P CB 0.824 32.512 31.700 -0.019 0.000 0.876 170 L N 2.469 123.653 121.223 -0.065 0.000 2.079 170 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 170 L C 2.109 178.914 176.870 -0.109 0.000 1.081 170 L CA 1.584 56.352 54.840 -0.121 0.000 0.752 170 L CB -0.897 41.080 42.059 -0.136 0.000 0.896 170 L HN 0.387 nan 8.230 nan 0.000 0.433 171 L N -1.027 120.154 121.223 -0.070 0.000 2.129 171 L HA -0.267 4.071 4.340 -0.002 0.000 0.212 171 L C 2.366 179.209 176.870 -0.046 0.000 1.087 171 L CA 1.339 56.146 54.840 -0.054 0.000 0.757 171 L CB -0.643 41.395 42.059 -0.035 0.000 0.896 171 L HN 0.395 nan 8.230 nan 0.000 0.434 172 A N -1.419 121.377 122.820 -0.039 0.000 2.178 172 A HA 0.045 4.364 4.320 -0.002 0.000 0.211 172 A C 2.181 179.752 177.584 -0.022 0.000 1.157 172 A CA 0.325 52.348 52.037 -0.023 0.000 0.780 172 A CB -0.197 18.797 19.000 -0.010 0.000 0.828 172 A HN 0.158 nan 8.150 nan 0.000 0.476 173 V N 1.024 120.910 119.914 -0.046 0.000 2.261 173 V HA -0.159 3.959 4.120 -0.002 0.000 0.246 173 V C -0.139 175.946 176.094 -0.015 0.000 1.047 173 V CA 2.604 64.884 62.300 -0.035 0.000 1.015 173 V CB -1.411 30.346 31.823 -0.111 0.000 0.642 173 V HN 0.381 nan 8.190 nan 0.000 0.446 174 P HA -0.105 nan 4.420 nan 0.000 0.216 174 P C 1.686 178.990 177.300 0.007 0.000 1.153 174 P CA 1.818 64.913 63.100 -0.009 0.000 0.848 174 P CB -0.357 31.331 31.700 -0.020 0.000 0.787 175 G N -0.108 108.693 108.800 0.001 0.000 2.470 175 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.220 175 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.220 175 G C 1.511 176.419 174.900 0.013 0.000 1.121 175 G CA 0.791 45.895 45.100 0.007 0.000 0.766 175 G HN 0.362 nan 8.290 nan 0.000 0.553 176 A N -0.233 122.597 122.820 0.016 0.000 2.132 176 A HA 0.428 4.747 4.320 -0.002 0.000 0.213 176 A C 0.968 178.572 177.584 0.032 0.000 1.154 176 A CA -0.119 51.932 52.037 0.023 0.000 0.753 176 A CB 0.017 19.033 19.000 0.026 0.000 0.826 176 A HN 0.294 nan 8.150 nan 0.000 0.469 177 I N 2.154 122.745 120.570 0.036 0.000 2.308 177 I HA 0.206 4.375 4.170 -0.002 0.000 0.293 177 I C 0.585 176.723 176.117 0.035 0.000 1.078 177 I CA 0.034 61.360 61.300 0.043 0.000 1.292 177 I CB 1.099 39.131 38.000 0.055 0.000 1.423 177 I HN 0.296 nan 8.210 nan 0.000 0.493 178 T N 0.959 115.534 114.554 0.035 0.000 2.926 178 T HA 0.342 4.691 4.350 -0.002 0.000 0.289 178 T C 0.670 175.393 174.700 0.038 0.000 1.054 178 T CA -0.764 61.355 62.100 0.031 0.000 1.015 178 T CB 1.674 70.556 68.868 0.024 0.000 1.167 178 T HN 0.527 nan 8.240 nan 0.000 0.526 179 Q N 0.176 119.997 119.800 0.035 0.000 2.084 179 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 179 Q C 2.600 178.642 176.000 0.069 0.000 0.978 179 Q CA 1.604 57.436 55.803 0.049 0.000 0.844 179 Q CB -0.599 28.161 28.738 0.036 0.000 0.898 179 Q HN 0.866 nan 8.270 nan 0.000 0.426 180 A N 1.550 124.395 122.820 0.041 0.000 1.883 180 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 180 A C 2.349 179.975 177.584 0.070 0.000 1.186 180 A CA 2.095 54.154 52.037 0.036 0.000 0.624 180 A CB -0.822 18.183 19.000 0.007 0.000 0.822 180 A HN 0.484 nan 8.150 nan 0.000 0.444 181 S N -0.112 115.620 115.700 0.054 0.000 2.383 181 S HA -0.073 4.395 4.470 -0.002 0.000 0.227 181 S C 1.902 176.538 174.600 0.061 0.000 1.026 181 S CA 1.464 59.695 58.200 0.052 0.000 0.981 181 S CB -0.703 62.522 63.200 0.040 0.000 0.818 181 S HN 0.430 nan 8.310 nan 0.000 0.472 182 L N 0.729 121.990 121.223 0.063 0.000 2.109 182 L HA -0.058 4.280 4.340 -0.002 0.000 0.207 182 L C 3.052 179.954 176.870 0.053 0.000 1.086 182 L CA 1.554 56.423 54.840 0.048 0.000 0.760 182 L CB -0.832 41.250 42.059 0.038 0.000 0.910 182 L HN 0.457 nan 8.230 nan 0.000 0.437 183 H N 0.908 119.979 119.070 0.003 0.000 2.319 183 H HA -0.191 4.363 4.556 -0.003 0.000 0.297 183 H C 2.012 177.342 175.328 0.003 0.000 1.097 183 H CA 2.084 58.133 56.048 0.001 0.000 1.285 183 H CB 0.288 30.050 29.762 0.001 0.000 1.368 183 H HN 0.434 nan 8.280 nan 0.000 0.495 184 E N -0.363 119.940 120.200 0.171 0.000 2.047 184 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 184 E C 2.552 179.178 176.600 0.044 0.000 0.987 184 E CA 1.088 57.555 56.400 0.112 0.000 0.799 184 E CB 0.121 29.872 29.700 0.085 0.000 0.752 184 E HN 0.212 nan 8.360 nan 0.000 0.449 185 V N 1.754 121.686 119.914 0.031 0.000 2.261 185 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 185 V C 2.302 178.390 176.094 -0.010 0.000 1.047 185 V CA 1.641 63.948 62.300 0.012 0.000 1.015 185 V CB -0.412 31.420 31.823 0.014 0.000 0.642 185 V HN 0.263 nan 8.190 nan 0.000 0.446 186 I N -0.177 120.372 120.570 -0.035 0.000 2.315 186 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 186 I C 2.502 178.574 176.117 -0.076 0.000 1.117 186 I CA 1.622 62.885 61.300 -0.062 0.000 1.404 186 I CB -0.700 37.248 38.000 -0.087 0.000 1.071 186 I HN 0.329 nan 8.210 nan 0.000 0.419 187 T N 1.313 115.808 114.554 -0.097 0.000 2.708 187 T HA -0.136 4.213 4.350 -0.002 0.000 0.266 187 T C 1.938 176.624 174.700 -0.023 0.000 1.037 187 T CA 1.446 63.500 62.100 -0.077 0.000 1.146 187 T CB -0.248 68.585 68.868 -0.059 0.000 0.865 187 T HN 0.243 nan 8.240 nan 0.000 0.435 188 I N 0.485 121.052 120.570 -0.005 0.000 2.226 188 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 188 I C 2.297 178.423 176.117 0.015 0.000 1.100 188 I CA 0.801 62.107 61.300 0.010 0.000 1.374 188 I CB -0.315 37.693 38.000 0.014 0.000 1.057 188 I HN 0.164 nan 8.210 nan 0.000 0.413 189 L N 1.057 122.282 121.223 0.003 0.000 1.994 189 L HA -0.256 4.082 4.340 -0.002 0.000 0.208 189 L C 2.038 178.913 176.870 0.007 0.000 1.071 189 L CA 2.205 57.048 54.840 0.005 0.000 0.745 189 L CB -0.731 41.318 42.059 -0.016 0.000 0.892 189 L HN 0.222 nan 8.230 nan 0.000 0.431 190 D N -0.906 119.488 120.400 -0.009 0.000 2.084 190 D HA -0.271 4.368 4.640 -0.002 0.000 0.194 190 D C 2.037 178.349 176.300 0.020 0.000 0.990 190 D CA 1.654 55.651 54.000 -0.006 0.000 0.826 190 D CB -0.187 40.595 40.800 -0.028 0.000 0.971 190 D HN 0.497 nan 8.370 nan 0.000 0.453 191 N N -0.356 118.355 118.700 0.019 0.000 2.061 191 N HA -0.182 4.557 4.740 -0.002 0.000 0.193 191 N C 1.171 176.720 175.510 0.064 0.000 1.030 191 N CA 1.961 55.032 53.050 0.034 0.000 0.856 191 N CB -0.094 38.408 38.487 0.026 0.000 1.023 191 N HN 0.102 nan 8.380 nan 0.000 0.424 192 D N -0.304 120.146 120.400 0.084 0.000 2.183 192 D HA -0.028 4.611 4.640 -0.002 0.000 0.203 192 D C 1.935 178.395 176.300 0.266 0.000 0.969 192 D CA 0.415 54.502 54.000 0.146 0.000 0.842 192 D CB -0.207 40.685 40.800 0.155 0.000 0.957 192 D HN 0.308 nan 8.370 nan 0.000 0.484 193 L N 0.464 121.812 121.223 0.208 0.000 2.081 193 L HA -0.223 4.115 4.340 -0.002 0.000 0.212 193 L C 2.223 179.216 176.870 0.205 0.000 1.080 193 L CA 1.353 56.319 54.840 0.209 0.000 0.754 193 L CB -0.235 41.836 42.059 0.019 0.000 0.893 193 L HN 0.012 nan 8.230 nan 0.000 0.433 194 K N -0.683 119.794 120.400 0.127 0.000 2.007 194 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 194 K C 2.135 178.795 176.600 0.100 0.000 1.047 194 K CA 1.946 58.291 56.287 0.095 0.000 0.937 194 K CB -0.290 32.246 32.500 0.060 0.000 0.718 194 K HN 0.430 nan 8.250 nan 0.000 0.438 195 T N -1.154 113.458 114.554 0.096 0.000 3.035 195 T HA 0.080 4.429 4.350 -0.002 0.000 0.259 195 T C 1.703 176.448 174.700 0.074 0.000 1.078 195 T CA 0.568 62.715 62.100 0.078 0.000 1.132 195 T CB 0.162 69.069 68.868 0.065 0.000 0.900 195 T HN 0.047 nan 8.240 nan 0.000 0.480 196 K N -0.481 119.953 120.400 0.057 0.000 2.306 196 K HA 0.311 4.630 4.320 -0.002 0.000 0.200 196 K C 1.267 177.731 176.600 -0.228 0.000 1.083 196 K CA 0.352 56.572 56.287 -0.111 0.000 0.959 196 K CB 0.181 32.553 32.500 -0.212 0.000 0.994 196 K HN 0.294 nan 8.250 nan 0.000 0.492 197 F N 0.764 120.728 119.950 0.025 0.000 2.776 197 F HA 0.219 4.744 4.527 -0.002 0.000 0.300 197 F C 1.139 176.957 175.800 0.030 0.000 1.116 197 F CA 0.330 58.344 58.000 0.024 0.000 1.375 197 F CB 0.459 39.471 39.000 0.020 0.000 1.109 197 F HN 0.163 nan 8.300 nan 0.000 0.585 198 G N 1.860 110.763 108.800 0.171 0.000 2.273 198 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.280 198 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.280 198 G C 0.003 174.969 174.900 0.110 0.000 1.047 198 G CA -0.083 45.086 45.100 0.115 0.000 0.869 198 G HN 0.366 nan 8.290 nan 0.000 0.502 199 I N 1.268 121.910 120.570 0.121 0.000 2.307 199 I HA 0.232 4.401 4.170 -0.002 0.000 0.289 199 I C 1.877 178.030 176.117 0.061 0.000 1.021 199 I CA -0.082 61.267 61.300 0.082 0.000 1.224 199 I CB 1.284 39.326 38.000 0.070 0.000 1.376 199 I HN 0.264 nan 8.210 nan 0.000 0.470 200 T N 1.726 116.308 114.554 0.047 0.000 2.904 200 T HA -0.075 4.274 4.350 -0.002 0.000 0.267 200 T C 0.850 175.566 174.700 0.027 0.000 1.059 200 T CA 0.956 63.078 62.100 0.036 0.000 1.137 200 T CB -0.074 68.812 68.868 0.030 0.000 0.879 200 T HN 0.627 nan 8.240 nan 0.000 0.467 201 Q N 1.742 121.556 119.800 0.024 0.000 3.300 201 Q HA 0.331 4.669 4.340 -0.002 0.000 0.271 201 Q C -2.987 173.022 176.000 0.014 0.000 0.926 201 Q CA -2.004 53.807 55.803 0.014 0.000 0.788 201 Q CB 1.861 30.604 28.738 0.008 0.000 1.385 201 Q HN 0.322 nan 8.270 nan 0.000 0.424 202 P HA -0.074 nan 4.420 nan 0.000 0.264 202 P C -0.674 176.632 177.300 0.011 0.000 1.193 202 P CA 0.080 63.187 63.100 0.012 0.000 0.763 202 P CB 0.650 32.350 31.700 0.000 0.000 0.810 203 Q N 3.053 122.878 119.800 0.041 0.000 2.390 203 Q HA 0.371 4.709 4.340 -0.002 0.000 0.249 203 Q C -0.072 175.998 176.000 0.117 0.000 0.996 203 Q CA -0.088 55.756 55.803 0.069 0.000 0.899 203 Q CB 0.658 29.496 28.738 0.168 0.000 1.216 203 Q HN 0.506 nan 8.270 nan 0.000 0.465 204 I N 2.922 123.504 120.570 0.020 0.000 2.336 204 I HA 0.253 4.422 4.170 -0.002 0.000 0.292 204 I C -0.537 175.564 176.117 -0.028 0.000 0.991 204 I CA -0.763 60.556 61.300 0.032 0.000 1.227 204 I CB 0.705 38.688 38.000 -0.029 0.000 1.366 204 I HN 0.405 nan 8.210 nan 0.000 0.466 205 Y N 5.149 125.400 120.300 -0.082 0.000 2.341 205 Y HA 0.527 5.077 4.550 -0.001 0.000 0.337 205 Y C -0.150 175.678 175.900 -0.120 0.000 1.014 205 Y CA -0.769 57.271 58.100 -0.100 0.000 1.111 205 Y CB 1.845 40.234 38.460 -0.117 0.000 1.194 205 Y HN 0.169 nan 8.280 nan 0.000 0.462 206 V N 3.371 123.277 119.914 -0.014 0.000 2.448 206 V HA 0.259 4.378 4.120 -0.002 0.000 0.295 206 V C -0.309 175.759 176.094 -0.043 0.000 1.025 206 V CA -1.174 61.103 62.300 -0.039 0.000 0.859 206 V CB 1.238 33.030 31.823 -0.052 0.000 0.988 206 V HN 0.876 nan 8.190 nan 0.000 0.431 207 C N 4.171 123.442 119.300 -0.048 0.000 2.644 207 C HA 0.534 4.993 4.460 -0.002 0.000 0.417 207 C C 1.461 176.452 174.990 0.001 0.000 1.304 207 C CA -0.168 58.830 59.018 -0.033 0.000 2.035 207 C CB 0.080 27.803 27.740 -0.027 0.000 2.673 207 C HN 1.083 nan 8.230 nan 0.000 0.602 208 G N 1.365 110.177 108.800 0.019 0.000 2.667 208 G HA2 0.313 4.272 3.960 -0.002 0.000 0.250 208 G HA3 0.313 4.272 3.960 -0.002 0.000 0.250 208 G C 0.654 175.606 174.900 0.087 0.000 1.212 208 G CA -0.383 44.744 45.100 0.045 0.000 0.874 208 G HN 0.803 nan 8.290 nan 0.000 0.561 209 L N -0.140 121.147 121.223 0.108 0.000 2.131 209 L HA 0.186 4.524 4.340 -0.002 0.000 0.206 209 L C 0.986 177.973 176.870 0.195 0.000 1.087 209 L CA 0.839 55.787 54.840 0.180 0.000 0.767 209 L CB -0.376 41.759 42.059 0.127 0.000 0.917 209 L HN 0.393 nan 8.230 nan 0.000 0.441 210 N N 0.680 119.447 118.700 0.111 0.000 2.489 210 N HA 0.323 5.062 4.740 -0.002 0.000 0.284 210 N C -2.558 173.007 175.510 0.092 0.000 1.158 210 N CA -1.648 51.447 53.050 0.076 0.000 0.965 210 N CB 0.416 38.913 38.487 0.017 0.000 1.195 210 N HN 0.031 nan 8.380 nan 0.000 0.506 211 P HA -0.006 nan 4.420 nan 0.000 0.267 211 P C -0.525 176.855 177.300 0.133 0.000 1.200 211 P CA 0.679 63.828 63.100 0.082 0.000 0.772 211 P CB 0.157 31.837 31.700 -0.033 0.000 0.855 212 H N 1.095 120.186 119.070 0.035 0.000 2.861 212 H HA -0.210 4.345 4.556 -0.002 0.000 0.289 212 H C 0.768 176.105 175.328 0.014 0.000 1.176 212 H CA -0.068 55.993 56.048 0.023 0.000 1.146 212 H CB -2.024 27.752 29.762 0.023 0.000 1.330 212 H HN 0.717 nan 8.280 nan 0.000 0.379 213 A N -0.826 122.070 122.820 0.127 0.000 2.715 213 A HA -0.179 4.140 4.320 -0.002 0.000 0.301 213 A C 1.949 179.564 177.584 0.052 0.000 1.515 213 A CA 2.085 54.163 52.037 0.069 0.000 0.816 213 A CB -1.836 17.186 19.000 0.037 0.000 1.004 213 A HN 1.977 nan 8.150 nan 0.000 0.483 214 G N -1.806 107.025 108.800 0.051 0.000 2.195 214 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.246 214 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.246 214 G C 0.266 175.171 174.900 0.007 0.000 0.984 214 G CA 0.994 46.092 45.100 -0.005 0.000 0.633 214 G HN 2.247 nan 8.290 nan 0.000 0.525 215 E N -1.044 119.200 120.200 0.074 0.000 2.149 215 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 215 E C 1.437 178.088 176.600 0.086 0.000 1.384 215 E CA 1.646 58.117 56.400 0.117 0.000 0.698 215 E CB -1.365 28.437 29.700 0.170 0.000 1.086 215 E HN 2.361 nan 8.360 nan 0.000 0.338 216 G N -0.765 108.043 108.800 0.014 0.000 2.147 216 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.244 216 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.244 216 G C 0.927 175.709 174.900 -0.196 0.000 1.005 216 G CA 0.700 45.770 45.100 -0.050 0.000 0.713 216 G HN 1.656 nan 8.290 nan 0.000 0.515 217 G N -1.632 107.071 108.800 -0.163 0.000 2.175 217 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.244 217 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.244 217 G C 0.698 175.385 174.900 -0.354 0.000 0.982 217 G CA 1.094 46.053 45.100 -0.235 0.000 0.641 217 G HN 0.970 nan 8.290 nan 0.000 0.527 218 H N -0.954 118.065 119.070 -0.085 0.000 2.548 218 H HA 0.362 4.917 4.556 -0.002 0.000 0.265 218 H C 1.740 177.001 175.328 -0.111 0.000 0.969 218 H CA 1.098 57.103 56.048 -0.072 0.000 1.155 218 H CB 0.413 30.162 29.762 -0.023 0.000 1.394 218 H HN 0.480 nan 8.280 nan 0.000 0.570 219 M N -0.014 119.549 119.600 -0.063 0.000 3.637 219 M HA 0.318 4.797 4.480 -0.002 0.000 0.452 219 M C -0.647 175.572 176.300 -0.135 0.000 1.718 219 M CA -0.078 55.172 55.300 -0.084 0.000 0.690 219 M CB 1.033 33.590 32.600 -0.071 0.000 1.448 219 M HN 0.277 nan 8.290 nan 0.000 0.524 220 G N -0.158 108.486 108.800 -0.260 0.000 2.576 220 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.686 220 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.686 220 G C -0.664 173.985 174.900 -0.417 0.000 1.242 220 G CA -0.904 44.024 45.100 -0.287 0.000 0.819 220 G HN 0.525 nan 8.290 nan 0.000 0.655 221 H N 0.596 119.660 119.070 -0.009 0.000 2.827 221 H HA 0.165 4.720 4.556 -0.002 0.000 0.269 221 H C 2.129 177.452 175.328 -0.007 0.000 1.031 221 H CA 0.883 56.921 56.048 -0.016 0.000 1.202 221 H CB 0.815 30.566 29.762 -0.019 0.000 1.511 221 H HN 0.640 nan 8.280 nan 0.000 0.517 222 E N 1.191 121.434 120.200 0.071 0.000 2.153 222 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 222 E C 1.821 178.448 176.600 0.045 0.000 0.988 222 E CA 0.897 57.331 56.400 0.056 0.000 0.811 222 E CB 0.207 29.933 29.700 0.044 0.000 0.746 222 E HN 0.377 nan 8.360 nan 0.000 0.466 223 E N 0.239 120.460 120.200 0.035 0.000 2.051 223 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 223 E C 1.918 178.534 176.600 0.026 0.000 0.991 223 E CA 0.941 57.357 56.400 0.026 0.000 0.799 223 E CB -0.125 29.585 29.700 0.017 0.000 0.748 223 E HN 0.284 nan 8.360 nan 0.000 0.449 224 I N 0.913 121.507 120.570 0.039 0.000 2.233 224 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 224 I C 1.340 177.475 176.117 0.030 0.000 1.093 224 I CA 1.082 62.404 61.300 0.036 0.000 1.380 224 I CB -0.109 37.925 38.000 0.057 0.000 1.067 224 I HN 0.023 nan 8.210 nan 0.000 0.413 225 D N -0.283 120.142 120.400 0.042 0.000 2.277 225 D HA -0.051 4.588 4.640 -0.002 0.000 0.208 225 D C 1.717 178.030 176.300 0.021 0.000 0.962 225 D CA 1.192 55.207 54.000 0.025 0.000 0.865 225 D CB 0.219 41.036 40.800 0.028 0.000 0.939 225 D HN 0.321 nan 8.370 nan 0.000 0.510 226 T N -0.760 113.810 114.554 0.026 0.000 3.449 226 T HA 0.219 4.568 4.350 -0.002 0.000 0.268 226 T C 2.046 176.761 174.700 0.024 0.000 0.996 226 T CA -0.342 61.773 62.100 0.026 0.000 1.125 226 T CB 0.376 69.262 68.868 0.030 0.000 1.172 226 T HN -0.074 nan 8.240 nan 0.000 0.430 227 I N 1.471 122.056 120.570 0.024 0.000 2.163 227 I HA -0.070 4.099 4.170 -0.002 0.000 0.240 227 I C 2.236 178.357 176.117 0.007 0.000 1.081 227 I CA 1.451 62.762 61.300 0.018 0.000 1.353 227 I CB -0.382 37.630 38.000 0.019 0.000 1.054 227 I HN 0.175 nan 8.210 nan 0.000 0.407 228 I N 0.954 121.527 120.570 0.005 0.000 2.163 228 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 228 I C -0.413 175.703 176.117 -0.002 0.000 1.085 228 I CA 1.758 63.056 61.300 -0.004 0.000 1.347 228 I CB -1.576 36.421 38.000 -0.005 0.000 1.044 228 I HN 0.162 nan 8.210 nan 0.000 0.408 229 P HA -0.139 nan 4.420 nan 0.000 0.218 229 P C 1.341 178.652 177.300 0.018 0.000 1.149 229 P CA 1.678 64.784 63.100 0.009 0.000 0.817 229 P CB -0.040 31.667 31.700 0.011 0.000 0.785 230 A N -0.443 122.391 122.820 0.023 0.000 1.897 230 A HA -0.097 4.222 4.320 -0.002 0.000 0.215 230 A C 2.231 179.825 177.584 0.016 0.000 1.181 230 A CA 1.134 53.194 52.037 0.039 0.000 0.620 230 A CB -1.495 17.530 19.000 0.043 0.000 0.821 230 A HN 0.089 nan 8.150 nan 0.000 0.443 231 L N -0.540 120.679 121.223 -0.006 0.000 2.093 231 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 231 L C 2.285 179.138 176.870 -0.029 0.000 1.085 231 L CA 1.711 56.532 54.840 -0.031 0.000 0.755 231 L CB -0.797 41.237 42.059 -0.042 0.000 0.904 231 L HN 0.506 nan 8.230 nan 0.000 0.435 232 N N -0.822 117.869 118.700 -0.016 0.000 2.120 232 N HA -0.156 4.583 4.740 -0.002 0.000 0.188 232 N C 1.671 177.180 175.510 -0.002 0.000 1.024 232 N CA 1.672 54.714 53.050 -0.014 0.000 0.852 232 N CB -0.029 38.452 38.487 -0.011 0.000 1.003 232 N HN 0.230 nan 8.380 nan 0.000 0.424 233 T N 1.267 115.832 114.554 0.019 0.000 2.720 233 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 233 T C 1.908 176.628 174.700 0.034 0.000 1.037 233 T CA 0.905 63.033 62.100 0.046 0.000 1.144 233 T CB -0.288 68.638 68.868 0.096 0.000 0.864 233 T HN 0.154 nan 8.240 nan 0.000 0.444 234 L N 0.181 121.398 121.223 -0.009 0.000 2.093 234 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 234 L C 2.842 179.678 176.870 -0.056 0.000 1.085 234 L CA 1.206 55.999 54.840 -0.078 0.000 0.755 234 L CB -0.429 41.543 42.059 -0.145 0.000 0.904 234 L HN 0.124 nan 8.230 nan 0.000 0.435 235 R N -0.534 119.939 120.500 -0.044 0.000 2.115 235 R HA -0.172 4.167 4.340 -0.002 0.000 0.230 235 R C 2.268 178.552 176.300 -0.027 0.000 1.111 235 R CA 0.897 56.972 56.100 -0.043 0.000 0.976 235 R CB -0.188 30.085 30.300 -0.045 0.000 0.870 235 R HN 0.246 nan 8.270 nan 0.000 0.445 236 Q N 0.854 120.645 119.800 -0.014 0.000 2.170 236 Q HA -0.143 4.196 4.340 -0.002 0.000 0.203 236 Q C 1.316 177.316 176.000 -0.000 0.000 0.976 236 Q CA 1.518 57.319 55.803 -0.004 0.000 0.858 236 Q CB 0.197 28.940 28.738 0.008 0.000 0.907 236 Q HN 0.347 nan 8.270 nan 0.000 0.433 237 Q N -1.974 117.825 119.800 -0.001 0.000 2.403 237 Q HA 0.201 4.540 4.340 -0.002 0.000 0.203 237 Q C 0.545 176.538 176.000 -0.013 0.000 0.932 237 Q CA 0.441 56.244 55.803 0.002 0.000 0.945 237 Q CB 0.659 29.403 28.738 0.009 0.000 1.045 237 Q HN 0.487 nan 8.270 nan 0.000 0.511 238 G N 0.995 109.782 108.800 -0.021 0.000 2.176 238 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.232 238 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.232 238 G C 0.099 174.980 174.900 -0.033 0.000 0.986 238 G CA -0.489 44.597 45.100 -0.023 0.000 0.643 238 G HN 0.298 nan 8.290 nan 0.000 0.522 239 I N 1.757 122.299 120.570 -0.046 0.000 2.452 239 I HA 0.170 4.338 4.170 -0.002 0.000 0.287 239 I C -0.223 175.857 176.117 -0.062 0.000 1.079 239 I CA -0.708 60.559 61.300 -0.056 0.000 1.387 239 I CB 0.586 38.540 38.000 -0.078 0.000 1.404 239 I HN -0.015 nan 8.210 nan 0.000 0.522 240 N N 8.397 127.061 118.700 -0.059 0.000 2.402 240 N HA 0.388 5.126 4.740 -0.002 0.000 0.252 240 N C -0.882 174.561 175.510 -0.111 0.000 1.118 240 N CA 0.033 53.038 53.050 -0.076 0.000 0.945 240 N CB 0.584 39.036 38.487 -0.058 0.000 1.147 240 N HN 0.435 nan 8.380 nan 0.000 0.495 241 L N 2.856 123.996 121.223 -0.138 0.000 2.381 241 L HA 0.554 4.893 4.340 -0.002 0.000 0.274 241 L C -0.238 176.481 176.870 -0.251 0.000 0.988 241 L CA -0.496 54.237 54.840 -0.179 0.000 0.824 241 L CB 1.828 43.810 42.059 -0.128 0.000 1.263 241 L HN 0.289 nan 8.230 nan 0.000 0.410 242 I N 2.944 123.262 120.570 -0.419 0.000 2.339 242 I HA 0.796 4.965 4.170 -0.002 0.000 0.290 242 I C 0.597 176.518 176.117 -0.326 0.000 0.994 242 I CA -0.163 60.843 61.300 -0.490 0.000 1.191 242 I CB 1.514 38.913 38.000 -1.002 0.000 1.343 242 I HN 0.791 nan 8.210 nan 0.000 0.458 243 G N 7.443 116.128 108.800 -0.192 0.000 2.325 243 G HA2 0.039 3.998 3.960 -0.002 0.000 0.285 243 G HA3 0.039 3.998 3.960 -0.002 0.000 0.285 243 G C -3.204 171.646 174.900 -0.084 0.000 1.303 243 G CA -0.904 44.125 45.100 -0.118 0.000 0.970 243 G HN 0.376 nan 8.290 nan 0.000 0.490 244 P HA 0.548 nan 4.420 nan 0.000 0.276 244 P C -0.469 176.806 177.300 -0.042 0.000 1.230 244 P CA -0.088 62.987 63.100 -0.041 0.000 0.776 244 P CB 1.157 32.847 31.700 -0.016 0.000 0.888 245 L N 4.890 126.086 121.223 -0.044 0.000 2.334 245 L HA 0.456 4.795 4.340 -0.002 0.000 0.272 245 L C -2.184 174.669 176.870 -0.028 0.000 1.020 245 L CA -2.720 52.088 54.840 -0.052 0.000 0.812 245 L CB 1.742 43.757 42.059 -0.073 0.000 1.264 245 L HN 0.173 nan 8.230 nan 0.000 0.439 246 P HA -0.028 nan 4.420 nan 0.000 0.264 246 P C 0.043 177.358 177.300 0.024 0.000 1.193 246 P CA 0.120 63.235 63.100 0.024 0.000 0.763 246 P CB 0.865 32.567 31.700 0.002 0.000 0.810 247 A N 4.535 127.401 122.820 0.076 0.000 1.917 247 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 247 A C 1.610 179.317 177.584 0.206 0.000 1.182 247 A CA 2.121 54.243 52.037 0.142 0.000 0.633 247 A CB -1.098 18.017 19.000 0.191 0.000 0.819 247 A HN 0.633 nan 8.150 nan 0.000 0.448 248 D N -1.677 118.811 120.400 0.147 0.000 2.349 248 D HA -0.012 4.626 4.640 -0.002 0.000 0.224 248 D C 1.254 177.610 176.300 0.094 0.000 1.029 248 D CA 1.285 55.362 54.000 0.128 0.000 0.879 248 D CB -0.601 40.257 40.800 0.097 0.000 0.906 248 D HN 0.321 nan 8.370 nan 0.000 0.528 249 T N 0.543 115.134 114.554 0.062 0.000 2.925 249 T HA 0.002 4.351 4.350 -0.002 0.000 0.245 249 T C 1.611 176.379 174.700 0.113 0.000 1.025 249 T CA 0.210 62.349 62.100 0.066 0.000 1.149 249 T CB -0.102 68.732 68.868 -0.057 0.000 0.866 249 T HN 0.050 nan 8.240 nan 0.000 0.437 250 L N 0.851 122.065 121.223 -0.015 0.000 2.083 250 L HA 0.173 4.512 4.340 -0.002 0.000 0.209 250 L C 1.210 177.996 176.870 -0.140 0.000 1.083 250 L CA 1.657 56.420 54.840 -0.128 0.000 0.752 250 L CB -0.966 40.924 42.059 -0.282 0.000 0.899 250 L HN 0.174 nan 8.230 nan 0.000 0.433 251 F N -0.002 119.961 119.950 0.022 0.000 2.769 251 F HA 0.165 4.691 4.527 -0.001 0.000 0.304 251 F C 1.081 176.872 175.800 -0.015 0.000 1.158 251 F CA -0.172 57.822 58.000 -0.011 0.000 1.398 251 F CB -0.676 38.308 39.000 -0.028 0.000 1.094 251 F HN 0.182 nan 8.300 nan 0.000 0.553 252 Q N 1.148 121.031 119.800 0.140 0.000 2.288 252 Q HA 0.089 4.428 4.340 -0.002 0.000 0.254 252 Q C -1.402 174.563 176.000 -0.059 0.000 0.932 252 Q CA -1.758 54.065 55.803 0.033 0.000 0.902 252 Q CB 0.660 29.404 28.738 0.009 0.000 1.203 252 Q HN -0.049 nan 8.270 nan 0.000 0.415 253 P HA -0.284 nan 4.420 nan 0.000 0.217 253 P C 0.712 177.860 177.300 -0.253 0.000 1.148 253 P CA 1.621 64.643 63.100 -0.130 0.000 0.834 253 P CB 0.111 31.753 31.700 -0.096 0.000 0.783 254 K N -1.712 118.472 120.400 -0.359 0.000 2.211 254 K HA -0.143 4.176 4.320 -0.002 0.000 0.203 254 K C 1.453 177.625 176.600 -0.712 0.000 1.050 254 K CA 1.404 57.375 56.287 -0.527 0.000 0.945 254 K CB -0.744 31.410 32.500 -0.576 0.000 0.732 254 K HN 0.131 nan 8.250 nan 0.000 0.451 255 Y N 1.121 121.245 120.300 -0.293 0.000 2.396 255 Y HA 0.191 4.740 4.550 -0.002 0.000 0.292 255 Y C 2.132 177.736 175.900 -0.492 0.000 1.128 255 Y CA -0.235 57.650 58.100 -0.358 0.000 1.194 255 Y CB -0.366 37.978 38.460 -0.194 0.000 1.124 255 Y HN -0.145 nan 8.280 nan 0.000 0.543 256 L N 0.721 121.799 121.223 -0.242 0.000 2.043 256 L HA -0.329 4.010 4.340 -0.002 0.000 0.212 256 L C 2.558 179.262 176.870 -0.276 0.000 1.075 256 L CA 2.149 56.834 54.840 -0.259 0.000 0.752 256 L CB -0.681 41.306 42.059 -0.120 0.000 0.891 256 L HN 0.411 nan 8.230 nan 0.000 0.432 257 Q N -0.870 118.750 119.800 -0.300 0.000 2.297 257 Q HA -0.245 4.094 4.340 -0.002 0.000 0.208 257 Q C 1.510 177.423 176.000 -0.145 0.000 0.981 257 Q CA 1.957 57.623 55.803 -0.228 0.000 0.876 257 Q CB -0.522 28.068 28.738 -0.247 0.000 0.921 257 Q HN 0.634 nan 8.270 nan 0.000 0.446 258 H N 0.174 119.137 119.070 -0.179 0.000 2.544 258 H HA 0.368 4.924 4.556 -0.002 0.000 0.269 258 H C 0.359 175.582 175.328 -0.176 0.000 0.970 258 H CA -0.316 55.647 56.048 -0.142 0.000 1.219 258 H CB 0.442 30.160 29.762 -0.073 0.000 1.421 258 H HN 0.360 nan 8.280 nan 0.000 0.555 259 A N 0.800 123.455 122.820 -0.274 0.000 2.331 259 A HA 0.069 4.387 4.320 -0.002 0.000 0.283 259 A C 0.364 177.926 177.584 -0.035 0.000 1.142 259 A CA -0.585 51.350 52.037 -0.170 0.000 0.812 259 A CB 0.585 19.374 19.000 -0.351 0.000 1.074 259 A HN 0.232 nan 8.150 nan 0.000 0.497 260 D N 0.919 121.339 120.400 0.033 0.000 2.183 260 D HA 0.245 4.883 4.640 -0.002 0.000 0.205 260 D C 0.716 176.967 176.300 -0.082 0.000 0.962 260 D CA 1.868 55.852 54.000 -0.027 0.000 0.849 260 D CB 0.286 41.077 40.800 -0.014 0.000 0.978 260 D HN 0.709 nan 8.370 nan 0.000 0.488 261 A N -0.028 122.766 122.820 -0.044 0.000 2.572 261 A HA 0.549 4.867 4.320 -0.002 0.000 0.295 261 A C -1.142 176.430 177.584 -0.020 0.000 1.072 261 A CA -0.577 51.418 52.037 -0.070 0.000 0.691 261 A CB 1.780 20.712 19.000 -0.113 0.000 1.291 261 A HN -0.111 nan 8.150 nan 0.000 0.404 262 V N 1.527 121.417 119.914 -0.039 0.000 2.435 262 V HA 0.497 4.616 4.120 -0.002 0.000 0.290 262 V C -0.625 175.451 176.094 -0.029 0.000 1.030 262 V CA -0.469 61.800 62.300 -0.053 0.000 0.881 262 V CB 1.402 33.124 31.823 -0.169 0.000 0.983 262 V HN 0.790 nan 8.190 nan 0.000 0.445 263 L N 5.270 126.476 121.223 -0.028 0.000 2.262 263 L HA 0.785 5.124 4.340 -0.002 0.000 0.288 263 L C 0.415 177.272 176.870 -0.022 0.000 1.035 263 L CA 0.092 54.920 54.840 -0.020 0.000 0.820 263 L CB 0.696 42.743 42.059 -0.021 0.000 1.204 263 L HN 0.759 nan 8.230 nan 0.000 0.424 264 A N 5.343 128.158 122.820 -0.009 0.000 2.316 264 A HA 0.432 4.751 4.320 -0.002 0.000 0.284 264 A C 1.013 178.566 177.584 -0.052 0.000 1.115 264 A CA -0.520 51.496 52.037 -0.036 0.000 0.812 264 A CB 0.582 19.560 19.000 -0.036 0.000 1.064 264 A HN 0.815 nan 8.150 nan 0.000 0.489 265 M N 0.136 119.695 119.600 -0.067 0.000 2.419 265 M HA 0.082 4.560 4.480 -0.002 0.000 0.264 265 M C -0.169 176.221 176.300 0.150 0.000 1.082 265 M CA 1.363 56.699 55.300 0.061 0.000 1.119 265 M CB -1.294 31.415 32.600 0.181 0.000 1.398 265 M HN 0.777 nan 8.290 nan 0.000 0.453 266 Y N -5.435 114.895 120.300 0.050 0.000 2.624 266 Y HA 0.364 4.912 4.550 -0.002 0.000 0.334 266 Y C 1.173 177.122 175.900 0.082 0.000 1.155 266 Y CA -1.357 56.777 58.100 0.056 0.000 1.046 266 Y CB 0.136 38.627 38.460 0.052 0.000 1.316 266 Y HN 0.011 nan 8.280 nan 0.000 0.457 267 H N 1.022 120.157 119.070 0.108 0.000 2.267 267 H HA -0.174 4.381 4.556 -0.002 0.000 0.291 267 H C 0.343 175.674 175.328 0.005 0.000 1.094 267 H CA 2.973 59.030 56.048 0.014 0.000 1.227 267 H CB -0.013 29.753 29.762 0.007 0.000 1.351 267 H HN 0.917 nan 8.280 nan 0.000 0.483 268 D N 0.052 120.668 120.400 0.361 0.000 2.363 268 D HA -0.072 4.566 4.640 -0.002 0.000 0.226 268 D C 2.161 178.463 176.300 0.003 0.000 1.020 268 D CA 0.357 54.491 54.000 0.224 0.000 0.892 268 D CB -0.221 40.749 40.800 0.283 0.000 0.900 268 D HN 0.561 nan 8.370 nan 0.000 0.531 269 Q N -0.407 119.217 119.800 -0.295 0.000 2.269 269 Q HA 0.012 4.351 4.340 -0.002 0.000 0.201 269 Q C 1.630 177.485 176.000 -0.241 0.000 0.946 269 Q CA 1.116 56.669 55.803 -0.415 0.000 0.877 269 Q CB 0.288 28.429 28.738 -0.995 0.000 0.963 269 Q HN 0.277 nan 8.270 nan 0.000 0.472 270 G N -0.332 108.339 108.800 -0.216 0.000 2.798 270 G HA2 0.044 4.002 3.960 -0.002 0.000 0.200 270 G HA3 0.044 4.002 3.960 -0.002 0.000 0.200 270 G C 1.232 175.998 174.900 -0.224 0.000 1.092 270 G CA -0.188 44.828 45.100 -0.140 0.000 0.800 270 G HN 0.184 nan 8.290 nan 0.000 0.566 271 L N 0.825 121.924 121.223 -0.207 0.000 2.109 271 L HA 0.030 4.368 4.340 -0.002 0.000 0.207 271 L C -0.231 176.553 176.870 -0.143 0.000 1.086 271 L CA 0.847 55.575 54.840 -0.187 0.000 0.760 271 L CB -1.138 40.759 42.059 -0.270 0.000 0.910 271 L HN 0.123 nan 8.230 nan 0.000 0.437 272 P HA -0.153 nan 4.420 nan 0.000 0.215 272 P C 2.022 179.264 177.300 -0.098 0.000 1.157 272 P CA 1.269 64.317 63.100 -0.087 0.000 0.874 272 P CB 0.045 31.696 31.700 -0.083 0.000 0.790 273 V N -0.691 119.068 119.914 -0.258 0.000 2.332 273 V HA -0.227 3.891 4.120 -0.002 0.000 0.248 273 V C 2.441 178.498 176.094 -0.062 0.000 1.055 273 V CA 1.577 63.738 62.300 -0.232 0.000 1.038 273 V CB -1.213 30.252 31.823 -0.597 0.000 0.651 273 V HN 0.060 nan 8.190 nan 0.000 0.450 274 L N -0.342 120.823 121.223 -0.096 0.000 2.046 274 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 274 L C 2.633 179.504 176.870 0.002 0.000 1.077 274 L CA 1.766 56.592 54.840 -0.022 0.000 0.747 274 L CB -0.372 41.668 42.059 -0.031 0.000 0.896 274 L HN 0.163 nan 8.230 nan 0.000 0.432 275 K N -0.997 119.402 120.400 -0.002 0.000 2.097 275 K HA -0.217 4.102 4.320 -0.002 0.000 0.205 275 K C 2.040 178.648 176.600 0.013 0.000 1.050 275 K CA 1.637 57.928 56.287 0.008 0.000 0.938 275 K CB -0.799 31.710 32.500 0.015 0.000 0.718 275 K HN 0.393 nan 8.250 nan 0.000 0.442 276 Y N 3.040 123.311 120.300 -0.047 0.000 2.128 276 Y HA -0.314 4.234 4.550 -0.002 0.000 0.284 276 Y C 2.236 178.121 175.900 -0.026 0.000 1.154 276 Y CA 2.502 60.580 58.100 -0.038 0.000 1.149 276 Y CB -0.123 38.305 38.460 -0.053 0.000 0.976 276 Y HN 0.214 nan 8.280 nan 0.000 0.505 277 Q N -0.831 118.985 119.800 0.026 0.000 2.392 277 Q HA 0.209 4.547 4.340 -0.002 0.000 0.203 277 Q C 1.954 177.920 176.000 -0.056 0.000 0.917 277 Q CA 0.914 56.706 55.803 -0.019 0.000 0.939 277 Q CB -0.591 28.215 28.738 0.114 0.000 1.063 277 Q HN 0.343 nan 8.270 nan 0.000 0.516 278 G N -0.030 108.740 108.800 -0.051 0.000 2.511 278 G HA2 0.050 4.009 3.960 -0.002 0.000 0.217 278 G HA3 0.050 4.009 3.960 -0.002 0.000 0.217 278 G C 0.816 175.695 174.900 -0.036 0.000 1.133 278 G CA 0.365 45.449 45.100 -0.026 0.000 0.792 278 G HN 1.016 nan 8.290 nan 0.000 0.539 279 F N -0.061 119.843 119.950 -0.077 0.000 3.091 279 F HA 0.047 4.573 4.527 -0.002 0.000 0.288 279 F C 2.022 177.807 175.800 -0.024 0.000 0.907 279 F CA 1.126 59.087 58.000 -0.066 0.000 1.028 279 F CB -1.826 37.143 39.000 -0.052 0.000 1.022 279 F HN 1.783 nan 8.300 nan 0.000 0.665 280 G N -0.427 108.365 108.800 -0.014 0.000 2.233 280 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.270 280 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.270 280 G C 0.521 175.451 174.900 0.050 0.000 1.011 280 G CA 0.783 45.896 45.100 0.022 0.000 0.762 280 G HN 1.772 nan 8.290 nan 0.000 0.511 281 R N -0.198 120.326 120.500 0.039 0.000 2.633 281 R HA 0.558 4.897 4.340 -0.002 0.000 0.348 281 R C 1.180 177.510 176.300 0.049 0.000 1.100 281 R CA 0.299 56.433 56.100 0.057 0.000 1.068 281 R CB 0.667 30.998 30.300 0.052 0.000 1.351 281 R HN 0.486 nan 8.270 nan 0.000 0.575 282 A N 0.669 123.512 122.820 0.038 0.000 2.371 282 A HA 0.463 4.781 4.320 -0.002 0.000 0.257 282 A C -0.082 177.512 177.584 0.017 0.000 1.089 282 A CA -0.116 51.937 52.037 0.026 0.000 0.794 282 A CB 0.723 19.733 19.000 0.017 0.000 1.029 282 A HN 0.079 nan 8.150 nan 0.000 0.488 283 V N 3.364 123.286 119.914 0.014 0.000 2.588 283 V HA 0.260 4.379 4.120 -0.002 0.000 0.304 283 V C -0.379 175.715 176.094 0.001 0.000 1.042 283 V CA -1.089 61.209 62.300 -0.003 0.000 0.877 283 V CB 1.915 33.751 31.823 0.021 0.000 0.996 283 V HN 0.914 nan 8.190 nan 0.000 0.425 284 N N 4.218 122.904 118.700 -0.023 0.000 2.444 284 N HA 0.545 5.284 4.740 -0.002 0.000 0.271 284 N C -0.883 174.633 175.510 0.009 0.000 1.069 284 N CA -0.034 53.013 53.050 -0.005 0.000 0.965 284 N CB 1.760 40.239 38.487 -0.014 0.000 1.092 284 N HN 0.546 nan 8.380 nan 0.000 0.476 285 I N 1.387 121.981 120.570 0.040 0.000 2.447 285 I HA 0.144 4.313 4.170 -0.002 0.000 0.287 285 I C -0.021 176.126 176.117 0.050 0.000 1.023 285 I CA -0.583 60.751 61.300 0.056 0.000 1.083 285 I CB 1.879 39.958 38.000 0.131 0.000 1.245 285 I HN 0.170 nan 8.210 nan 0.000 0.434 286 T N 7.198 121.768 114.554 0.027 0.000 2.727 286 T HA 0.464 4.812 4.350 -0.002 0.000 0.298 286 T C 0.142 174.832 174.700 -0.018 0.000 0.942 286 T CA -0.368 61.742 62.100 0.016 0.000 0.997 286 T CB 0.069 68.955 68.868 0.030 0.000 0.917 286 T HN 0.256 nan 8.240 nan 0.000 0.487 287 L N 2.095 123.323 121.223 0.008 0.000 2.399 287 L HA 0.607 4.946 4.340 -0.002 0.000 0.266 287 L C 1.582 178.435 176.870 -0.028 0.000 1.114 287 L CA -0.361 54.483 54.840 0.006 0.000 0.804 287 L CB 0.702 42.789 42.059 0.048 0.000 1.146 287 L HN 0.882 nan 8.230 nan 0.000 0.451 288 G N 1.553 110.329 108.800 -0.040 0.000 2.258 288 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.233 288 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.233 288 G C 0.162 175.008 174.900 -0.090 0.000 1.006 288 G CA -0.373 44.702 45.100 -0.042 0.000 0.620 288 G HN 0.377 nan 8.290 nan 0.000 0.511 289 L N 1.741 122.856 121.223 -0.181 0.000 2.473 289 L HA 0.297 4.636 4.340 -0.002 0.000 0.268 289 L C -0.954 175.722 176.870 -0.324 0.000 1.215 289 L CA -1.209 53.423 54.840 -0.347 0.000 0.823 289 L CB 0.496 42.123 42.059 -0.720 0.000 1.099 289 L HN -0.026 nan 8.230 nan 0.000 0.483 290 P HA 0.095 nan 4.420 nan 0.000 0.255 290 P C -0.926 176.428 177.300 0.089 0.000 1.427 290 P CA 0.349 63.429 63.100 -0.034 0.000 0.863 290 P CB -0.319 31.431 31.700 0.084 0.000 1.444 291 F N -3.047 116.898 119.950 -0.009 0.000 2.773 291 F HA 0.483 5.009 4.527 -0.002 0.000 0.314 291 F C -0.962 174.798 175.800 -0.068 0.000 1.160 291 F CA -1.980 56.008 58.000 -0.022 0.000 0.920 291 F CB 0.339 39.310 39.000 -0.047 0.000 1.323 291 F HN -0.424 nan 8.300 nan 0.000 0.457 292 I N 3.158 123.789 120.570 0.101 0.000 2.452 292 I HA 0.341 4.510 4.170 -0.002 0.000 0.287 292 I C -0.034 176.126 176.117 0.071 0.000 1.079 292 I CA -0.155 61.122 61.300 -0.038 0.000 1.387 292 I CB 0.641 38.550 38.000 -0.152 0.000 1.404 292 I HN 0.488 nan 8.210 nan 0.000 0.522 293 R N 5.784 126.268 120.500 -0.026 0.000 2.502 293 R HA 0.470 4.808 4.340 -0.002 0.000 0.300 293 R C -0.946 175.345 176.300 -0.015 0.000 0.984 293 R CA -0.364 55.746 56.100 0.018 0.000 0.882 293 R CB 1.850 32.181 30.300 0.051 0.000 1.180 293 R HN 0.799 nan 8.270 nan 0.000 0.444 294 T N -0.467 114.069 114.554 -0.030 0.000 2.942 294 T HA 0.704 5.053 4.350 -0.002 0.000 0.289 294 T C -0.531 174.112 174.700 -0.095 0.000 1.044 294 T CA -0.690 61.383 62.100 -0.046 0.000 1.023 294 T CB 1.924 70.765 68.868 -0.045 0.000 1.123 294 T HN 0.415 nan 8.240 nan 0.000 0.512 295 S N 0.044 115.665 115.700 -0.131 0.000 2.565 295 S HA 0.567 5.036 4.470 -0.002 0.000 0.269 295 S C -0.500 173.931 174.600 -0.282 0.000 1.153 295 S CA -0.388 57.667 58.200 -0.241 0.000 0.835 295 S CB 1.145 64.232 63.200 -0.188 0.000 1.122 295 S HN 1.536 nan 8.310 nan 0.000 0.462 296 V N 1.265 120.899 119.914 -0.468 0.000 2.963 296 V HA 0.458 4.577 4.120 -0.002 0.000 0.306 296 V C 0.433 176.318 176.094 -0.347 0.000 1.077 296 V CA 0.382 62.377 62.300 -0.507 0.000 1.124 296 V CB 0.862 32.120 31.823 -0.942 0.000 0.987 296 V HN 0.956 nan 8.190 nan 0.000 0.487 297 D N 0.934 121.184 120.400 -0.250 0.000 2.525 297 D HA 0.215 4.854 4.640 -0.002 0.000 0.229 297 D C 0.112 176.396 176.300 -0.028 0.000 1.202 297 D CA -0.177 53.763 54.000 -0.100 0.000 0.828 297 D CB -0.329 40.457 40.800 -0.022 0.000 1.008 297 D HN 1.023 nan 8.370 nan 0.000 0.493 298 H N -3.308 115.756 119.070 -0.009 0.000 2.864 298 H HA 0.810 5.365 4.556 -0.002 0.000 0.354 298 H C 0.688 176.020 175.328 0.007 0.000 1.208 298 H CA -1.039 55.012 56.048 0.006 0.000 1.191 298 H CB 0.706 30.474 29.762 0.010 0.000 1.889 298 H HN -0.113 nan 8.280 nan 0.000 0.574 299 G N -1.187 107.770 108.800 0.261 0.000 2.510 299 G HA2 0.275 4.234 3.960 -0.002 0.000 0.280 299 G HA3 0.275 4.234 3.960 -0.002 0.000 0.280 299 G C 0.850 175.889 174.900 0.231 0.000 1.386 299 G CA -0.246 44.958 45.100 0.174 0.000 1.047 299 G HN 0.944 nan 8.290 nan 0.000 0.527 300 T N -2.753 111.874 114.554 0.121 0.000 3.007 300 T HA 0.195 4.543 4.350 -0.002 0.000 0.270 300 T C 1.665 176.411 174.700 0.077 0.000 1.107 300 T CA 1.397 63.557 62.100 0.100 0.000 1.118 300 T CB -0.453 68.446 68.868 0.052 0.000 0.889 300 T HN 2.068 nan 8.240 nan 0.000 0.506 301 A N 0.715 123.567 122.820 0.054 0.000 2.511 301 A HA -0.157 4.162 4.320 -0.002 0.000 0.297 301 A C 1.339 178.930 177.584 0.011 0.000 1.476 301 A CA 0.938 52.982 52.037 0.012 0.000 0.757 301 A CB -2.575 16.405 19.000 -0.032 0.000 1.072 301 A HN 0.666 nan 8.150 nan 0.000 0.413 302 L N -0.669 120.562 121.223 0.014 0.000 2.081 302 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 302 L C 2.354 179.226 176.870 0.004 0.000 1.080 302 L CA 1.796 56.642 54.840 0.010 0.000 0.754 302 L CB -0.320 41.743 42.059 0.006 0.000 0.893 302 L HN 0.615 nan 8.230 nan 0.000 0.433 303 E N -0.063 120.137 120.200 0.000 0.000 2.347 303 E HA -0.081 4.268 4.350 -0.002 0.000 0.196 303 E C 2.045 178.642 176.600 -0.005 0.000 1.008 303 E CA 0.856 57.254 56.400 -0.003 0.000 0.852 303 E CB -0.011 29.687 29.700 -0.004 0.000 0.783 303 E HN 0.548 nan 8.360 nan 0.000 0.505 304 L N 0.097 121.316 121.223 -0.006 0.000 2.616 304 L HA 0.299 4.637 4.340 -0.002 0.000 0.229 304 L C 0.953 177.821 176.870 -0.002 0.000 1.110 304 L CA -0.332 54.502 54.840 -0.009 0.000 0.884 304 L CB -0.118 41.928 42.059 -0.021 0.000 1.115 304 L HN -0.145 nan 8.230 nan 0.000 0.481 305 A N 0.889 123.712 122.820 0.004 0.000 2.566 305 A HA 0.319 4.638 4.320 -0.002 0.000 0.245 305 A C 1.436 179.023 177.584 0.006 0.000 1.056 305 A CA 0.766 52.809 52.037 0.011 0.000 0.757 305 A CB -0.060 18.948 19.000 0.014 0.000 0.979 305 A HN 0.626 nan 8.150 nan 0.000 0.508 306 A N 1.532 124.356 122.820 0.007 0.000 3.172 306 A HA -0.208 4.110 4.320 -0.002 0.000 0.263 306 A C 1.618 179.203 177.584 0.001 0.000 1.215 306 A CA 2.471 54.510 52.037 0.004 0.000 1.065 306 A CB -2.655 16.346 19.000 0.001 0.000 1.148 306 A HN 2.312 nan 8.150 nan 0.000 0.904 307 T N -4.041 110.513 114.554 0.000 0.000 3.054 307 T HA 0.421 4.770 4.350 -0.002 0.000 0.259 307 T C 2.491 177.190 174.700 -0.002 0.000 1.092 307 T CA 1.748 63.847 62.100 -0.002 0.000 1.121 307 T CB 0.116 68.981 68.868 -0.004 0.000 0.912 307 T HN 2.455 nan 8.240 nan 0.000 0.489 308 G N 1.001 109.801 108.800 0.000 0.000 2.159 308 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.256 308 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.256 308 G C 0.955 175.854 174.900 -0.001 0.000 0.977 308 G CA 1.068 46.169 45.100 0.001 0.000 0.652 308 G HN 1.099 nan 8.290 nan 0.000 0.531 309 T N -2.419 112.131 114.554 -0.005 0.000 3.022 309 T HA 0.656 5.005 4.350 -0.002 0.000 0.250 309 T C 1.358 176.047 174.700 -0.018 0.000 1.060 309 T CA 1.353 63.447 62.100 -0.010 0.000 1.013 309 T CB 0.443 69.304 68.868 -0.012 0.000 0.982 309 T HN 1.670 nan 8.240 nan 0.000 0.508 310 A N 2.006 124.815 122.820 -0.018 0.000 2.511 310 A HA 0.371 4.690 4.320 -0.002 0.000 0.242 310 A C 0.104 177.673 177.584 -0.026 0.000 1.069 310 A CA -0.261 51.754 52.037 -0.038 0.000 0.763 310 A CB -0.232 18.755 19.000 -0.021 0.000 1.001 310 A HN 0.453 nan 8.150 nan 0.000 0.498 311 D N 2.167 122.534 120.400 -0.055 0.000 2.317 311 D HA 0.181 4.820 4.640 -0.002 0.000 0.252 311 D C 0.689 177.023 176.300 0.057 0.000 1.174 311 D CA -0.020 53.975 54.000 -0.009 0.000 0.866 311 D CB 1.351 42.139 40.800 -0.020 0.000 1.127 311 D HN 0.131 nan 8.370 nan 0.000 0.467 312 V N 4.395 124.364 119.914 0.091 0.000 3.217 312 V HA 0.063 4.182 4.120 -0.002 0.000 0.264 312 V C 1.962 178.172 176.094 0.195 0.000 1.135 312 V CA 1.704 64.098 62.300 0.157 0.000 1.142 312 V CB -0.360 31.527 31.823 0.107 0.000 0.754 312 V HN 0.765 nan 8.190 nan 0.000 0.484 313 G N -0.563 108.324 108.800 0.144 0.000 2.476 313 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 313 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 313 G C 1.867 176.864 174.900 0.162 0.000 1.164 313 G CA 1.329 46.508 45.100 0.132 0.000 0.768 313 G HN 0.543 nan 8.290 nan 0.000 0.560 314 S N -0.748 115.069 115.700 0.195 0.000 2.368 314 S HA -0.028 4.441 4.470 -0.002 0.000 0.225 314 S C 2.057 176.755 174.600 0.162 0.000 1.030 314 S CA 1.223 59.520 58.200 0.162 0.000 0.999 314 S CB -0.376 62.933 63.200 0.181 0.000 0.844 314 S HN 0.423 nan 8.310 nan 0.000 0.459 315 F N 1.079 121.083 119.950 0.091 0.000 2.128 315 F HA 0.012 4.538 4.527 -0.002 0.000 0.295 315 F C 2.135 177.961 175.800 0.045 0.000 1.100 315 F CA 0.809 58.834 58.000 0.042 0.000 1.260 315 F CB -0.021 39.015 39.000 0.061 0.000 1.009 315 F HN 0.200 nan 8.300 nan 0.000 0.476 316 I N 0.155 120.923 120.570 0.330 0.000 2.208 316 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 316 I C 2.204 178.473 176.117 0.252 0.000 1.097 316 I CA 1.828 63.304 61.300 0.293 0.000 1.363 316 I CB -1.311 36.846 38.000 0.262 0.000 1.051 316 I HN 0.189 nan 8.210 nan 0.000 0.413 317 T N 0.934 115.602 114.554 0.189 0.000 2.857 317 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 317 T C 2.050 176.820 174.700 0.116 0.000 1.048 317 T CA 1.200 63.383 62.100 0.140 0.000 1.139 317 T CB -0.219 68.712 68.868 0.105 0.000 0.874 317 T HN 0.445 nan 8.240 nan 0.000 0.455 318 A N 1.464 124.344 122.820 0.101 0.000 1.883 318 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 318 A C 2.233 179.848 177.584 0.051 0.000 1.186 318 A CA 1.332 53.397 52.037 0.047 0.000 0.624 318 A CB -0.844 18.142 19.000 -0.023 0.000 0.822 318 A HN 0.391 nan 8.150 nan 0.000 0.444 319 L N 0.392 121.666 121.223 0.086 0.000 2.027 319 L HA -0.155 4.183 4.340 -0.002 0.000 0.206 319 L C 1.959 178.863 176.870 0.057 0.000 1.074 319 L CA 2.194 57.031 54.840 -0.005 0.000 0.745 319 L CB -0.896 41.055 42.059 -0.179 0.000 0.898 319 L HN 0.337 nan 8.230 nan 0.000 0.433 320 N N -0.111 118.694 118.700 0.175 0.000 2.037 320 N HA -0.238 4.501 4.740 -0.002 0.000 0.196 320 N C 1.913 177.487 175.510 0.107 0.000 1.034 320 N CA 2.090 55.256 53.050 0.193 0.000 0.861 320 N CB -0.579 38.026 38.487 0.196 0.000 1.039 320 N HN 0.378 nan 8.380 nan 0.000 0.427 321 L N 0.617 121.889 121.223 0.081 0.000 2.017 321 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 321 L C 2.496 179.357 176.870 -0.016 0.000 1.073 321 L CA 1.261 56.133 54.840 0.053 0.000 0.745 321 L CB -0.689 41.414 42.059 0.073 0.000 0.894 321 L HN 0.123 nan 8.230 nan 0.000 0.432 322 A N 0.490 123.291 122.820 -0.031 0.000 1.892 322 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 322 A C 2.221 179.759 177.584 -0.076 0.000 1.188 322 A CA 1.969 53.958 52.037 -0.080 0.000 0.631 322 A CB -0.772 18.185 19.000 -0.072 0.000 0.822 322 A HN 0.387 nan 8.150 nan 0.000 0.447 323 I N -0.691 119.868 120.570 -0.017 0.000 2.252 323 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 323 I C 2.443 178.564 176.117 0.006 0.000 1.102 323 I CA 1.500 62.807 61.300 0.012 0.000 1.385 323 I CB -0.284 37.769 38.000 0.088 0.000 1.064 323 I HN 0.306 nan 8.210 nan 0.000 0.414 324 K N 0.473 120.882 120.400 0.015 0.000 2.103 324 K HA -0.177 4.141 4.320 -0.002 0.000 0.207 324 K C 2.104 178.679 176.600 -0.041 0.000 1.048 324 K CA 1.508 57.801 56.287 0.011 0.000 0.930 324 K CB -0.220 32.304 32.500 0.041 0.000 0.716 324 K HN 0.335 nan 8.250 nan 0.000 0.444 325 M N 0.469 119.993 119.600 -0.125 0.000 2.229 325 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 325 M C 2.148 178.340 176.300 -0.180 0.000 1.063 325 M CA 1.355 56.518 55.300 -0.228 0.000 1.114 325 M CB -0.318 32.046 32.600 -0.393 0.000 1.387 325 M HN 0.087 nan 8.290 nan 0.000 0.420 326 I N 0.461 120.930 120.570 -0.168 0.000 2.264 326 I HA -0.321 3.848 4.170 -0.002 0.000 0.248 326 I C 2.082 178.211 176.117 0.021 0.000 1.111 326 I CA 1.079 62.287 61.300 -0.154 0.000 1.382 326 I CB -0.482 37.460 38.000 -0.096 0.000 1.060 326 I HN 0.394 nan 8.210 nan 0.000 0.418 327 N N 0.522 119.233 118.700 0.019 0.000 2.322 327 N HA -0.059 4.679 4.740 -0.002 0.000 0.186 327 N C 1.587 177.129 175.510 0.053 0.000 1.037 327 N CA 0.903 53.983 53.050 0.050 0.000 0.869 327 N CB -0.586 37.927 38.487 0.043 0.000 1.036 327 N HN 0.193 nan 8.380 nan 0.000 0.439 328 N N 1.168 119.891 118.700 0.039 0.000 2.192 328 N HA -0.049 4.690 4.740 -0.002 0.000 0.188 328 N C 0.674 176.219 175.510 0.058 0.000 1.013 328 N CA 0.399 53.479 53.050 0.050 0.000 0.863 328 N CB -0.420 38.102 38.487 0.058 0.000 0.990 328 N HN 0.066 nan 8.380 nan 0.000 0.430 329 S N 0.000 115.734 115.700 0.057 0.000 2.498 329 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 329 S CA 0.000 58.262 58.200 0.103 0.000 1.107 329 S CB 0.000 63.328 63.200 0.214 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517