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 1j1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEATWVTDKP LTLKIHMHFR DKWVWDENWP VAKESFRLTN VKLQSVANKA DATA SEQUENCE ATNSQEQFNL MMASGDLPDV VGGDNLKDKF IQYGQEGAFV PLNKLIDQYA DATA SEQUENCE PHIKAFFKSH PEVERAIKAP DGNIYFIPYV PDGVVARGYF IREDWLKKLN DATA SEQUENCE LKPPQNIDEL YTVLKAFKEK DPNGNGKADE VPFIDRHPDE VFRLVNFWGA DATA SEQUENCE RSSGSDNYMD FYIDNGRVKH PWAETAFRDG MKHVAQWYKE GLIDKEIFTR DATA SEQUENCE KAKAREQMFG GNLGGFTHDW FASTMTFNEG LAKTVPGFKL IPIAPPTNSK DATA SEQUENCE GQRWEEDSRQ KVRPDGWAIT VKNKNPVETI KFFDFYFSRP GRDISNFGVP DATA SEQUENCE GVTYDIKNGK AVFKDSVLKS PQPVNNQLYD MGAQIPIGFW QDYDYERQWT DATA SEQUENCE TPEAQAGIDM YVKGKYVMPG FEGVNMTREE RAIYDKYWAD VRTYMYEMGQ DATA SEQUENCE AWVMGTKDVD KTWDEYQRQL KLRGLYQVLQ MMQQAYDRQY KN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 175.897 176.600 -1.172 0.000 0.988 1 K CA 0.000 55.316 56.287 -1.618 0.000 0.838 1 K CB 0.000 31.991 32.500 -0.848 0.000 1.064 2 E N 1.461 120.752 120.200 -1.514 0.000 2.277 2 E HA 0.386 4.718 4.350 -0.030 0.000 0.266 2 E C 0.174 176.557 176.600 -0.362 0.000 0.901 2 E CA -0.213 55.782 56.400 -0.675 0.000 0.782 2 E CB 1.892 31.334 29.700 -0.429 0.000 1.228 2 E HN 0.716 nan 8.360 nan 0.000 0.424 3 A N 1.152 123.881 122.820 -0.153 0.000 2.019 3 A HA -0.146 4.157 4.320 -0.030 0.000 0.219 3 A C 1.636 179.257 177.584 0.062 0.000 1.164 3 A CA 2.157 54.174 52.037 -0.034 0.000 0.644 3 A CB -0.615 18.382 19.000 -0.004 0.000 0.805 3 A HN 0.585 nan 8.150 nan 0.000 0.449 4 T N -5.145 109.464 114.554 0.091 0.000 3.129 4 T HA 0.059 4.391 4.350 -0.030 0.000 0.251 4 T C 0.156 174.991 174.700 0.225 0.000 1.117 4 T CA -0.479 61.726 62.100 0.175 0.000 1.034 4 T CB -0.342 68.649 68.868 0.205 0.000 0.968 4 T HN 0.347 nan 8.240 nan 0.000 0.526 5 W N 2.846 124.132 121.300 -0.023 0.000 2.257 5 W HA 0.316 4.964 4.660 -0.020 0.000 0.337 5 W C 1.443 177.966 176.519 0.007 0.000 1.321 5 W CA -1.322 56.002 57.345 -0.035 0.000 1.267 5 W CB 0.397 29.836 29.460 -0.035 0.000 1.187 5 W HN 0.105 nan 8.180 nan 0.000 0.565 6 V N 0.359 120.361 119.914 0.147 0.000 3.660 6 V HA 0.243 4.345 4.120 -0.030 0.000 0.276 6 V C 0.273 176.394 176.094 0.044 0.000 1.317 6 V CA 0.629 62.992 62.300 0.106 0.000 1.097 6 V CB 0.037 31.921 31.823 0.103 0.000 0.863 6 V HN 0.510 nan 8.190 nan 0.000 0.438 7 T N 0.745 115.299 114.554 -0.001 0.000 2.982 7 T HA 0.290 4.623 4.350 -0.030 0.000 0.321 7 T C 0.263 174.937 174.700 -0.044 0.000 1.229 7 T CA 0.257 62.333 62.100 -0.042 0.000 1.044 7 T CB 1.971 70.771 68.868 -0.114 0.000 1.184 7 T HN 0.482 nan 8.240 nan 0.000 0.477 8 D N 3.007 123.427 120.400 0.034 0.000 2.183 8 D HA -0.043 4.579 4.640 -0.030 0.000 0.203 8 D C 0.492 176.778 176.300 -0.023 0.000 0.969 8 D CA 0.643 54.712 54.000 0.114 0.000 0.842 8 D CB 0.184 41.056 40.800 0.119 0.000 0.957 8 D HN 0.693 nan 8.370 nan 0.000 0.484 9 K N 1.082 121.432 120.400 -0.083 0.000 2.206 9 K HA 0.542 4.844 4.320 -0.030 0.000 0.264 9 K C -2.942 173.557 176.600 -0.169 0.000 0.967 9 K CA -2.215 54.011 56.287 -0.101 0.000 0.844 9 K CB 1.702 34.170 32.500 -0.052 0.000 1.099 9 K HN -0.275 nan 8.250 nan 0.000 0.441 10 P HA -0.110 nan 4.420 nan 0.000 0.261 10 P C -1.202 176.048 177.300 -0.083 0.000 1.173 10 P CA -0.124 62.919 63.100 -0.096 0.000 0.760 10 P CB 0.313 32.047 31.700 0.055 0.000 0.783 11 L N 4.118 125.277 121.223 -0.105 0.000 2.356 11 L HA 0.507 4.829 4.340 -0.030 0.000 0.277 11 L C -0.587 176.157 176.870 -0.210 0.000 0.996 11 L CA 0.117 54.865 54.840 -0.154 0.000 0.822 11 L CB 1.776 43.728 42.059 -0.179 0.000 1.256 11 L HN 0.178 nan 8.230 nan 0.000 0.413 12 T N 6.246 120.676 114.554 -0.207 0.000 2.771 12 T HA 0.632 4.964 4.350 -0.030 0.000 0.281 12 T C -0.420 174.147 174.700 -0.221 0.000 0.982 12 T CA -0.244 61.708 62.100 -0.246 0.000 0.978 12 T CB 0.699 69.437 68.868 -0.216 0.000 0.930 12 T HN 0.442 nan 8.240 nan 0.000 0.447 13 L N 3.149 124.215 121.223 -0.263 0.000 2.346 13 L HA 0.542 4.864 4.340 -0.030 0.000 0.274 13 L C 0.230 176.985 176.870 -0.192 0.000 1.007 13 L CA -1.106 53.595 54.840 -0.233 0.000 0.818 13 L CB 1.794 43.670 42.059 -0.305 0.000 1.284 13 L HN 0.369 nan 8.230 nan 0.000 0.424 14 K N 3.354 123.678 120.400 -0.126 0.000 2.276 14 K HA 0.513 4.815 4.320 -0.030 0.000 0.283 14 K C -0.846 175.720 176.600 -0.056 0.000 1.044 14 K CA -0.186 56.054 56.287 -0.078 0.000 0.944 14 K CB 1.826 34.303 32.500 -0.038 0.000 1.012 14 K HN 0.438 nan 8.250 nan 0.000 0.472 15 I N 2.095 122.637 120.570 -0.047 0.000 2.545 15 I HA 0.187 4.339 4.170 -0.030 0.000 0.292 15 I C -1.230 174.963 176.117 0.127 0.000 1.040 15 I CA -0.913 60.396 61.300 0.016 0.000 1.068 15 I CB 1.374 39.302 38.000 -0.120 0.000 1.251 15 I HN 0.693 nan 8.210 nan 0.000 0.424 16 H N 8.179 127.336 119.070 0.144 0.000 2.661 16 H HA 0.517 5.055 4.556 -0.029 0.000 0.290 16 H C -1.192 174.313 175.328 0.295 0.000 1.082 16 H CA -0.501 55.659 56.048 0.186 0.000 1.234 16 H CB 0.971 30.815 29.762 0.137 0.000 1.387 16 H HN 0.624 nan 8.280 nan 0.000 0.476 17 M N 6.327 125.965 119.600 0.063 0.000 2.060 17 M HA 0.228 4.690 4.480 -0.030 0.000 0.275 17 M C -2.167 174.306 176.300 0.289 0.000 0.919 17 M CA -0.590 54.895 55.300 0.308 0.000 0.970 17 M CB 0.622 33.506 32.600 0.473 0.000 1.670 17 M HN 0.669 nan 8.290 nan 0.000 0.440 18 H N 6.117 125.306 119.070 0.197 0.000 2.589 18 H HA 0.591 5.130 4.556 -0.029 0.000 0.335 18 H C -2.087 173.447 175.328 0.344 0.000 1.019 18 H CA -0.240 55.905 56.048 0.162 0.000 1.213 18 H CB 0.987 30.785 29.762 0.059 0.000 1.472 18 H HN 0.743 nan 8.280 nan 0.000 0.508 19 F N 1.136 121.217 119.950 0.218 0.000 2.599 19 F HA 0.500 5.009 4.527 -0.030 0.000 0.311 19 F C 0.542 176.530 175.800 0.313 0.000 1.076 19 F CA -1.278 56.881 58.000 0.265 0.000 0.937 19 F CB 1.161 40.269 39.000 0.179 0.000 1.282 19 F HN 0.534 nan 8.300 nan 0.000 0.460 20 R N 1.029 121.795 120.500 0.443 0.000 3.741 20 R HA -0.227 4.095 4.340 -0.030 0.000 0.292 20 R C -0.648 175.782 176.300 0.215 0.000 1.176 20 R CA 1.044 57.362 56.100 0.363 0.000 0.794 20 R CB -1.947 28.665 30.300 0.520 0.000 1.213 20 R HN 0.878 nan 8.270 nan 0.000 0.494 21 D N -1.865 118.658 120.400 0.206 0.000 2.983 21 D HA -0.216 4.407 4.640 -0.030 0.000 0.225 21 D C 0.898 177.201 176.300 0.005 0.000 1.174 21 D CA 2.196 56.287 54.000 0.153 0.000 0.831 21 D CB -0.412 40.437 40.800 0.081 0.000 1.104 21 D HN 0.548 nan 8.370 nan 0.000 0.421 22 K N -1.795 118.486 120.400 -0.198 0.000 2.648 22 K HA 0.119 4.421 4.320 -0.030 0.000 0.194 22 K C -0.672 175.446 176.600 -0.802 0.000 1.721 22 K CA 0.270 56.213 56.287 -0.573 0.000 1.183 22 K CB 0.657 32.568 32.500 -0.982 0.000 1.618 22 K HN 0.108 nan 8.250 nan 0.000 0.595 23 W N 1.464 122.296 121.300 -0.781 0.000 2.736 23 W HA 0.636 5.279 4.660 -0.028 0.000 0.355 23 W C -0.287 175.600 176.519 -1.052 0.000 1.102 23 W CA -0.909 55.865 57.345 -0.953 0.000 1.164 23 W CB 1.570 30.237 29.460 -1.323 0.000 1.422 23 W HN -0.217 nan 8.180 nan 0.000 0.572 24 V N -1.281 118.432 119.914 -0.335 0.000 3.114 24 V HA 0.491 4.593 4.120 -0.030 0.000 0.308 24 V C -0.592 175.462 176.094 -0.067 0.000 1.168 24 V CA -1.378 60.832 62.300 -0.150 0.000 1.015 24 V CB 2.511 34.217 31.823 -0.195 0.000 1.050 24 V HN 0.704 nan 8.190 nan 0.000 0.433 25 W N 2.829 124.100 121.300 -0.048 0.000 2.223 25 W HA 0.353 4.994 4.660 -0.032 0.000 0.334 25 W C -0.939 175.220 176.519 -0.600 0.000 1.334 25 W CA 0.753 57.959 57.345 -0.231 0.000 1.246 25 W CB 1.043 30.576 29.460 0.121 0.000 1.184 25 W HN 0.932 nan 8.180 nan 0.000 0.563 26 D N 4.814 124.260 120.400 -1.590 0.000 2.549 26 D HA 0.022 4.644 4.640 -0.030 0.000 0.251 26 D C 1.149 177.084 176.300 -0.609 0.000 1.153 26 D CA -0.172 53.222 54.000 -1.010 0.000 0.861 26 D CB 1.200 41.158 40.800 -1.403 0.000 1.207 26 D HN 0.601 nan 8.370 nan 0.000 0.543 27 E N 2.195 122.348 120.200 -0.079 0.000 2.409 27 E HA -0.140 4.192 4.350 -0.030 0.000 0.198 27 E C 0.255 176.903 176.600 0.079 0.000 1.024 27 E CA 0.749 57.240 56.400 0.152 0.000 0.861 27 E CB -0.151 29.656 29.700 0.178 0.000 0.788 27 E HN 0.408 nan 8.360 nan 0.000 0.521 28 N N -0.272 118.420 118.700 -0.014 0.000 2.336 28 N HA -0.003 4.719 4.740 -0.030 0.000 0.189 28 N C -0.431 175.151 175.510 0.119 0.000 1.113 28 N CA -0.476 52.598 53.050 0.040 0.000 0.858 28 N CB 0.141 38.627 38.487 -0.000 0.000 0.970 28 N HN 0.117 nan 8.380 nan 0.000 0.471 29 W N 1.793 123.044 121.300 -0.083 0.000 2.231 29 W HA 0.049 4.692 4.660 -0.029 0.000 0.341 29 W C -1.679 174.811 176.519 -0.048 0.000 1.298 29 W CA -1.752 55.527 57.345 -0.111 0.000 1.266 29 W CB 0.032 29.335 29.460 -0.261 0.000 1.172 29 W HN 0.064 nan 8.180 nan 0.000 0.568 30 P HA -0.201 nan 4.420 nan 0.000 0.215 30 P C 1.627 178.988 177.300 0.102 0.000 1.153 30 P CA 1.721 64.885 63.100 0.106 0.000 0.853 30 P CB 0.260 31.992 31.700 0.053 0.000 0.788 31 V N -0.258 119.668 119.914 0.020 0.000 2.515 31 V HA -0.194 3.908 4.120 -0.030 0.000 0.250 31 V C 2.384 178.580 176.094 0.171 0.000 1.058 31 V CA 1.991 64.313 62.300 0.036 0.000 1.064 31 V CB -1.680 30.050 31.823 -0.154 0.000 0.675 31 V HN 0.095 nan 8.190 nan 0.000 0.461 32 A N -0.096 122.833 122.820 0.181 0.000 1.898 32 A HA -0.158 4.144 4.320 -0.030 0.000 0.216 32 A C 2.317 180.149 177.584 0.415 0.000 1.181 32 A CA 1.404 53.648 52.037 0.345 0.000 0.620 32 A CB -0.327 18.809 19.000 0.228 0.000 0.819 32 A HN 0.429 nan 8.150 nan 0.000 0.442 33 K N -0.338 120.248 120.400 0.310 0.000 2.057 33 K HA -0.173 4.129 4.320 -0.030 0.000 0.207 33 K C 1.942 178.728 176.600 0.310 0.000 1.049 33 K CA 1.619 58.095 56.287 0.316 0.000 0.931 33 K CB -0.270 32.365 32.500 0.225 0.000 0.714 33 K HN 0.556 nan 8.250 nan 0.000 0.440 34 E N 1.271 121.624 120.200 0.254 0.000 2.106 34 E HA -0.124 4.208 4.350 -0.030 0.000 0.192 34 E C 2.035 178.796 176.600 0.269 0.000 0.984 34 E CA 1.294 57.828 56.400 0.223 0.000 0.806 34 E CB -0.182 29.635 29.700 0.195 0.000 0.750 34 E HN 0.131 nan 8.360 nan 0.000 0.458 35 S N -1.013 114.911 115.700 0.373 0.000 2.356 35 S HA -0.160 4.293 4.470 -0.030 0.000 0.223 35 S C 1.779 176.597 174.600 0.364 0.000 1.032 35 S CA 1.213 59.671 58.200 0.430 0.000 1.005 35 S CB -0.611 63.028 63.200 0.732 0.000 0.867 35 S HN 0.460 nan 8.310 nan 0.000 0.449 36 F N 2.844 122.938 119.950 0.241 0.000 2.134 36 F HA 0.074 4.586 4.527 -0.024 0.000 0.299 36 F C 2.392 178.243 175.800 0.084 0.000 1.097 36 F CA 1.791 59.866 58.000 0.124 0.000 1.264 36 F CB -0.854 38.219 39.000 0.123 0.000 1.001 36 F HN 0.176 nan 8.300 nan 0.000 0.479 37 R N 0.257 120.759 120.500 0.002 0.000 2.091 37 R HA -0.152 4.170 4.340 -0.030 0.000 0.238 37 R C 2.176 178.540 176.300 0.106 0.000 1.136 37 R CA 1.973 58.040 56.100 -0.054 0.000 0.959 37 R CB -0.407 29.924 30.300 0.052 0.000 0.856 37 R HN 0.431 nan 8.270 nan 0.000 0.437 38 L N -0.634 120.640 121.223 0.085 0.000 2.270 38 L HA -0.001 4.322 4.340 -0.030 0.000 0.210 38 L C 2.202 179.102 176.870 0.049 0.000 1.104 38 L CA 1.356 56.240 54.840 0.075 0.000 0.804 38 L CB 0.008 42.069 42.059 0.003 0.000 0.937 38 L HN 0.384 nan 8.230 nan 0.000 0.450 39 T N -5.777 108.711 114.554 -0.110 0.000 2.990 39 T HA 0.073 4.405 4.350 -0.030 0.000 0.249 39 T C 1.020 175.557 174.700 -0.272 0.000 1.039 39 T CA 0.241 62.261 62.100 -0.132 0.000 1.036 39 T CB -0.006 68.813 68.868 -0.083 0.000 0.994 39 T HN 0.353 nan 8.240 nan 0.000 0.489 40 N N -0.186 118.232 118.700 -0.469 0.000 2.850 40 N HA -0.137 4.585 4.740 -0.030 0.000 0.249 40 N C -1.046 174.392 175.510 -0.121 0.000 1.060 40 N CA 0.198 52.804 53.050 -0.740 0.000 0.825 40 N CB -0.919 36.646 38.487 -1.537 0.000 1.132 40 N HN 0.337 nan 8.380 nan 0.000 0.564 41 V N 1.300 121.257 119.914 0.073 0.000 2.448 41 V HA 0.362 4.464 4.120 -0.030 0.000 0.295 41 V C 0.117 176.178 176.094 -0.056 0.000 1.025 41 V CA -0.511 61.719 62.300 -0.118 0.000 0.859 41 V CB 1.738 33.261 31.823 -0.500 0.000 0.988 41 V HN 0.094 nan 8.190 nan 0.000 0.431 42 K N 4.959 125.163 120.400 -0.328 0.000 2.221 42 K HA 0.701 5.003 4.320 -0.030 0.000 0.258 42 K C -1.464 174.937 176.600 -0.332 0.000 0.944 42 K CA -0.695 55.323 56.287 -0.448 0.000 0.823 42 K CB 1.529 33.454 32.500 -0.958 0.000 1.113 42 K HN 0.602 nan 8.250 nan 0.000 0.431 43 L N 4.125 125.244 121.223 -0.173 0.000 2.296 43 L HA 0.346 4.668 4.340 -0.030 0.000 0.286 43 L C -0.280 176.529 176.870 -0.101 0.000 1.023 43 L CA -0.693 53.969 54.840 -0.297 0.000 0.812 43 L CB 1.683 43.291 42.059 -0.751 0.000 1.223 43 L HN 0.658 nan 8.230 nan 0.000 0.421 44 Q N 2.615 122.341 119.800 -0.124 0.000 2.325 44 Q HA 0.264 4.586 4.340 -0.030 0.000 0.262 44 Q C -0.522 175.479 176.000 0.002 0.000 0.968 44 Q CA -0.345 55.443 55.803 -0.024 0.000 0.877 44 Q CB 1.909 30.611 28.738 -0.059 0.000 1.253 44 Q HN 0.640 nan 8.270 nan 0.000 0.448 45 S N 2.542 118.298 115.700 0.093 0.000 2.549 45 S HA 0.174 4.626 4.470 -0.030 0.000 0.279 45 S C 0.542 175.173 174.600 0.051 0.000 1.321 45 S CA -0.285 57.970 58.200 0.092 0.000 1.054 45 S CB 0.715 63.994 63.200 0.133 0.000 0.899 45 S HN 0.623 nan 8.310 nan 0.000 0.497 46 V N 2.522 122.474 119.914 0.064 0.000 3.380 46 V HA 0.642 4.744 4.120 -0.030 0.000 0.307 46 V C 0.680 176.846 176.094 0.120 0.000 1.434 46 V CA 0.066 62.414 62.300 0.080 0.000 1.075 46 V CB -0.752 31.127 31.823 0.093 0.000 0.954 46 V HN 0.847 nan 8.190 nan 0.000 0.444 47 A N 1.245 124.096 122.820 0.052 0.000 2.272 47 A HA 0.447 4.749 4.320 -0.030 0.000 0.275 47 A C 0.229 177.856 177.584 0.072 0.000 1.096 47 A CA -0.325 51.714 52.037 0.004 0.000 0.822 47 A CB 0.077 18.938 19.000 -0.232 0.000 1.088 47 A HN 0.592 nan 8.150 nan 0.000 0.495 48 N N -0.189 118.592 118.700 0.135 0.000 2.500 48 N HA 0.117 4.839 4.740 -0.030 0.000 0.236 48 N C 1.046 176.635 175.510 0.132 0.000 1.022 48 N CA -0.184 52.932 53.050 0.109 0.000 0.935 48 N CB 0.421 38.965 38.487 0.095 0.000 1.147 48 N HN 0.674 nan 8.380 nan 0.000 0.512 49 K N 2.387 122.807 120.400 0.033 0.000 2.281 49 K HA -0.118 4.184 4.320 -0.030 0.000 0.203 49 K C 1.339 177.930 176.600 -0.016 0.000 1.046 49 K CA 1.370 57.634 56.287 -0.037 0.000 0.938 49 K CB 0.069 32.519 32.500 -0.083 0.000 0.737 49 K HN 0.371 nan 8.250 nan 0.000 0.458 50 A N 1.247 124.076 122.820 0.016 0.000 2.169 50 A HA 0.334 4.636 4.320 -0.030 0.000 0.212 50 A C 1.196 178.802 177.584 0.037 0.000 1.153 50 A CA 0.312 52.352 52.037 0.005 0.000 0.756 50 A CB -0.257 18.741 19.000 -0.005 0.000 0.813 50 A HN 0.466 nan 8.150 nan 0.000 0.471 51 A N 0.057 122.939 122.820 0.103 0.000 2.445 51 A HA 0.442 4.744 4.320 -0.030 0.000 0.242 51 A C 1.098 178.752 177.584 0.116 0.000 1.075 51 A CA 0.693 52.768 52.037 0.063 0.000 0.777 51 A CB -0.002 18.968 19.000 -0.052 0.000 1.013 51 A HN 0.733 nan 8.150 nan 0.000 0.493 52 T N -1.580 112.981 114.554 0.012 0.000 3.200 52 T HA 0.264 4.596 4.350 -0.030 0.000 0.284 52 T C -0.054 174.650 174.700 0.006 0.000 1.009 52 T CA 0.065 62.184 62.100 0.032 0.000 0.907 52 T CB -0.696 68.168 68.868 -0.006 0.000 1.120 52 T HN 0.652 nan 8.240 nan 0.000 0.534 53 N N 0.383 119.033 118.700 -0.083 0.000 2.664 53 N HA 0.328 5.050 4.740 -0.030 0.000 0.257 53 N C 0.669 176.087 175.510 -0.153 0.000 1.108 53 N CA -0.212 52.796 53.050 -0.069 0.000 0.822 53 N CB 1.177 39.632 38.487 -0.052 0.000 1.199 53 N HN -0.025 nan 8.380 nan 0.000 0.529 54 S N 1.520 117.195 115.700 -0.042 0.000 2.370 54 S HA -0.171 4.281 4.470 -0.030 0.000 0.226 54 S C 1.786 176.440 174.600 0.091 0.000 1.033 54 S CA 1.059 59.290 58.200 0.052 0.000 1.011 54 S CB -0.049 63.341 63.200 0.318 0.000 0.852 54 S HN 0.635 nan 8.310 nan 0.000 0.457 55 Q N 0.922 120.761 119.800 0.066 0.000 2.119 55 Q HA -0.077 4.245 4.340 -0.030 0.000 0.201 55 Q C 2.180 178.231 176.000 0.085 0.000 0.972 55 Q CA 1.059 56.897 55.803 0.059 0.000 0.847 55 Q CB -0.466 28.273 28.738 0.003 0.000 0.903 55 Q HN 0.724 nan 8.270 nan 0.000 0.433 56 E N 0.297 120.514 120.200 0.029 0.000 2.077 56 E HA -0.203 4.129 4.350 -0.030 0.000 0.193 56 E C 1.771 178.386 176.600 0.025 0.000 0.989 56 E CA 0.851 57.260 56.400 0.015 0.000 0.800 56 E CB 0.298 29.984 29.700 -0.023 0.000 0.746 56 E HN 0.218 nan 8.360 nan 0.000 0.452 57 Q N -0.210 119.597 119.800 0.011 0.000 2.119 57 Q HA -0.159 4.163 4.340 -0.030 0.000 0.201 57 Q C 1.989 178.038 176.000 0.083 0.000 0.972 57 Q CA 1.062 56.899 55.803 0.057 0.000 0.847 57 Q CB -0.520 28.242 28.738 0.041 0.000 0.903 57 Q HN 0.377 nan 8.270 nan 0.000 0.433 58 F N 2.573 122.534 119.950 0.018 0.000 2.102 58 F HA -0.193 4.316 4.527 -0.030 0.000 0.298 58 F C 1.656 177.353 175.800 -0.172 0.000 1.105 58 F CA 1.328 59.279 58.000 -0.081 0.000 1.239 58 F CB -0.216 38.772 39.000 -0.019 0.000 0.991 58 F HN 0.074 nan 8.300 nan 0.000 0.474 59 N N 1.006 119.804 118.700 0.164 0.000 2.104 59 N HA -0.191 4.531 4.740 -0.030 0.000 0.190 59 N C 2.076 177.522 175.510 -0.106 0.000 1.024 59 N CA 1.832 54.912 53.050 0.050 0.000 0.853 59 N CB -0.808 37.742 38.487 0.104 0.000 1.008 59 N HN 0.369 nan 8.380 nan 0.000 0.424 60 L N 0.461 121.626 121.223 -0.096 0.000 2.046 60 L HA -0.077 4.245 4.340 -0.030 0.000 0.208 60 L C 2.507 179.263 176.870 -0.190 0.000 1.077 60 L CA 0.916 55.691 54.840 -0.109 0.000 0.747 60 L CB -0.365 41.655 42.059 -0.066 0.000 0.896 60 L HN 0.221 nan 8.230 nan 0.000 0.432 61 M N -0.451 118.958 119.600 -0.318 0.000 2.117 61 M HA -0.259 4.203 4.480 -0.030 0.000 0.262 61 M C 2.264 178.316 176.300 -0.412 0.000 1.065 61 M CA 1.990 57.036 55.300 -0.422 0.000 1.114 61 M CB -0.346 31.752 32.600 -0.836 0.000 1.361 61 M HN 0.257 nan 8.290 nan 0.000 0.408 62 M N 0.282 119.564 119.600 -0.531 0.000 2.374 62 M HA -0.041 4.421 4.480 -0.030 0.000 0.264 62 M C 1.485 177.625 176.300 -0.266 0.000 1.067 62 M CA 1.676 56.676 55.300 -0.500 0.000 1.103 62 M CB -0.254 31.915 32.600 -0.718 0.000 1.402 62 M HN 0.347 nan 8.290 nan 0.000 0.444 63 A N -1.461 121.243 122.820 -0.193 0.000 2.387 63 A HA 0.201 4.503 4.320 -0.030 0.000 0.234 63 A C 1.885 179.411 177.584 -0.097 0.000 1.253 63 A CA 0.514 52.486 52.037 -0.107 0.000 0.894 63 A CB -0.731 18.230 19.000 -0.065 0.000 0.963 63 A HN 0.552 nan 8.150 nan 0.000 0.508 64 S N -1.090 114.537 115.700 -0.123 0.000 2.428 64 S HA 0.244 4.696 4.470 -0.030 0.000 0.230 64 S C 1.636 176.192 174.600 -0.074 0.000 1.014 64 S CA 1.294 59.439 58.200 -0.093 0.000 0.957 64 S CB -0.470 62.667 63.200 -0.104 0.000 0.784 64 S HN 1.851 nan 8.310 nan 0.000 0.499 65 G N 0.748 109.499 108.800 -0.082 0.000 2.143 65 G HA2 -0.216 3.726 3.960 -0.030 0.000 0.249 65 G HA3 -0.216 3.726 3.960 -0.030 0.000 0.249 65 G C -0.134 174.729 174.900 -0.061 0.000 0.981 65 G CA 0.283 45.344 45.100 -0.065 0.000 0.665 65 G HN 0.691 nan 8.290 nan 0.000 0.528 66 D N 0.215 120.573 120.400 -0.071 0.000 2.846 66 D HA 0.331 4.953 4.640 -0.030 0.000 0.279 66 D C 0.843 177.103 176.300 -0.068 0.000 1.222 66 D CA -0.532 53.434 54.000 -0.058 0.000 0.769 66 D CB -0.375 40.399 40.800 -0.044 0.000 1.299 66 D HN 0.325 nan 8.370 nan 0.000 0.537 67 L N 2.064 123.238 121.223 -0.082 0.000 2.485 67 L HA 0.244 4.567 4.340 -0.030 0.000 0.275 67 L C -1.281 175.565 176.870 -0.040 0.000 1.207 67 L CA -0.853 53.934 54.840 -0.087 0.000 0.855 67 L CB 0.144 42.137 42.059 -0.109 0.000 1.114 67 L HN 0.222 nan 8.230 nan 0.000 0.485 68 P HA 0.119 nan 4.420 nan 0.000 0.307 68 P C -0.429 176.886 177.300 0.024 0.000 1.306 68 P CA -0.312 62.801 63.100 0.022 0.000 0.742 68 P CB 0.977 32.724 31.700 0.078 0.000 1.349 69 D N -1.647 118.759 120.400 0.011 0.000 2.277 69 D HA 0.116 4.738 4.640 -0.030 0.000 0.209 69 D C 0.244 176.565 176.300 0.034 0.000 0.970 69 D CA 0.926 54.920 54.000 -0.010 0.000 0.874 69 D CB 0.400 41.151 40.800 -0.080 0.000 0.982 69 D HN 0.024 nan 8.370 nan 0.000 0.504 70 V N 0.896 120.854 119.914 0.073 0.000 2.841 70 V HA 0.391 4.493 4.120 -0.030 0.000 0.310 70 V C -0.492 175.768 176.094 0.276 0.000 1.090 70 V CA -0.838 61.553 62.300 0.152 0.000 0.930 70 V CB 3.152 35.002 31.823 0.045 0.000 1.014 70 V HN -0.281 nan 8.190 nan 0.000 0.425 71 V N 2.421 122.575 119.914 0.400 0.000 2.531 71 V HA 0.944 5.046 4.120 -0.030 0.000 0.301 71 V C 0.354 176.821 176.094 0.622 0.000 1.034 71 V CA -0.015 62.607 62.300 0.536 0.000 0.865 71 V CB 1.743 33.980 31.823 0.689 0.000 0.995 71 V HN 1.073 nan 8.190 nan 0.000 0.424 72 G N 1.814 110.986 108.800 0.620 0.000 2.680 72 G HA2 0.923 4.866 3.960 -0.030 0.000 0.290 72 G HA3 0.923 4.866 3.960 -0.030 0.000 0.290 72 G C -0.435 174.750 174.900 0.475 0.000 1.355 72 G CA -0.273 45.188 45.100 0.603 0.000 0.903 72 G HN 1.366 nan 8.290 nan 0.000 0.474 73 G N -0.326 108.672 108.800 0.330 0.000 2.356 73 G HA2 0.458 4.400 3.960 -0.030 0.000 0.300 73 G HA3 0.458 4.400 3.960 -0.030 0.000 0.300 73 G C -1.495 173.499 174.900 0.157 0.000 1.331 73 G CA -0.181 45.071 45.100 0.254 0.000 0.905 73 G HN 0.998 nan 8.290 nan 0.000 0.587 74 D N -0.172 120.333 120.400 0.175 0.000 2.283 74 D HA 0.295 4.917 4.640 -0.030 0.000 0.248 74 D C 0.305 176.649 176.300 0.073 0.000 1.072 74 D CA -0.310 53.779 54.000 0.148 0.000 0.929 74 D CB 0.863 41.787 40.800 0.208 0.000 1.182 74 D HN 0.543 nan 8.370 nan 0.000 0.433 75 N N 0.618 119.355 118.700 0.061 0.000 2.725 75 N HA -0.171 4.551 4.740 -0.030 0.000 0.251 75 N C 0.157 175.567 175.510 -0.167 0.000 1.031 75 N CA 0.317 53.370 53.050 0.005 0.000 0.720 75 N CB -1.040 37.484 38.487 0.062 0.000 0.930 75 N HN 0.583 nan 8.380 nan 0.000 0.543 76 L N -0.687 120.334 121.223 -0.337 0.000 2.858 76 L HA 0.114 4.436 4.340 -0.030 0.000 0.251 76 L C 2.101 178.468 176.870 -0.839 0.000 1.149 76 L CA -0.177 54.192 54.840 -0.784 0.000 0.955 76 L CB 0.142 41.436 42.059 -1.275 0.000 1.289 76 L HN 0.137 nan 8.230 nan 0.000 0.542 77 K N 1.065 121.193 120.400 -0.454 0.000 2.034 77 K HA -0.254 4.048 4.320 -0.030 0.000 0.214 77 K C 1.272 177.798 176.600 -0.123 0.000 1.051 77 K CA 2.311 58.378 56.287 -0.366 0.000 0.931 77 K CB 0.098 32.583 32.500 -0.025 0.000 0.715 77 K HN 0.183 nan 8.250 nan 0.000 0.446 78 D N 0.413 120.801 120.400 -0.019 0.000 2.149 78 D HA -0.127 4.495 4.640 -0.030 0.000 0.198 78 D C 1.801 178.152 176.300 0.084 0.000 0.990 78 D CA 1.267 55.333 54.000 0.111 0.000 0.839 78 D CB 0.016 40.954 40.800 0.229 0.000 0.948 78 D HN 0.336 nan 8.370 nan 0.000 0.460 79 K N -0.526 119.831 120.400 -0.071 0.000 2.103 79 K HA 0.002 4.304 4.320 -0.030 0.000 0.204 79 K C 2.199 178.989 176.600 0.317 0.000 1.052 79 K CA 0.447 56.777 56.287 0.072 0.000 0.945 79 K CB -0.138 32.108 32.500 -0.424 0.000 0.722 79 K HN 0.182 nan 8.250 nan 0.000 0.443 80 F N 1.090 121.077 119.950 0.062 0.000 2.134 80 F HA -0.190 4.319 4.527 -0.030 0.000 0.299 80 F C 2.197 178.129 175.800 0.220 0.000 1.097 80 F CA 0.605 58.645 58.000 0.067 0.000 1.264 80 F CB -0.154 38.676 39.000 -0.284 0.000 1.001 80 F HN -0.056 nan 8.300 nan 0.000 0.479 81 I N -0.115 120.684 120.570 0.381 0.000 2.202 81 I HA -0.310 3.842 4.170 -0.030 0.000 0.242 81 I C 2.546 178.759 176.117 0.161 0.000 1.091 81 I CA 1.452 62.945 61.300 0.323 0.000 1.368 81 I CB -0.526 37.651 38.000 0.294 0.000 1.058 81 I HN 0.191 nan 8.210 nan 0.000 0.410 82 Q N 0.446 120.338 119.800 0.153 0.000 2.020 82 Q HA -0.235 4.087 4.340 -0.030 0.000 0.202 82 Q C 2.228 178.194 176.000 -0.057 0.000 0.982 82 Q CA 1.933 57.746 55.803 0.016 0.000 0.838 82 Q CB -0.210 28.493 28.738 -0.059 0.000 0.899 82 Q HN 0.474 nan 8.270 nan 0.000 0.423 83 Y N -0.340 120.049 120.300 0.148 0.000 2.439 83 Y HA 0.032 4.564 4.550 -0.030 0.000 0.292 83 Y C 2.232 178.127 175.900 -0.007 0.000 1.130 83 Y CA 0.974 59.141 58.100 0.112 0.000 1.254 83 Y CB -0.390 38.226 38.460 0.260 0.000 1.000 83 Y HN 0.307 nan 8.280 nan 0.000 0.554 84 G N -0.490 108.353 108.800 0.072 0.000 2.404 84 G HA2 -0.226 3.717 3.960 -0.030 0.000 0.215 84 G HA3 -0.226 3.717 3.960 -0.030 0.000 0.215 84 G C 1.456 175.944 174.900 -0.688 0.000 1.174 84 G CA 0.611 45.339 45.100 -0.619 0.000 0.780 84 G HN 0.352 nan 8.290 nan 0.000 0.537 85 Q N 0.039 119.576 119.800 -0.438 0.000 2.226 85 Q HA -0.065 4.257 4.340 -0.030 0.000 0.204 85 Q C 2.169 178.147 176.000 -0.036 0.000 0.975 85 Q CA 1.025 56.779 55.803 -0.082 0.000 0.866 85 Q CB -0.028 28.726 28.738 0.027 0.000 0.915 85 Q HN 0.590 nan 8.270 nan 0.000 0.440 86 E N -0.890 119.270 120.200 -0.066 0.000 2.502 86 E HA 0.022 4.355 4.350 -0.030 0.000 0.194 86 E C 0.664 177.251 176.600 -0.021 0.000 1.062 86 E CA 0.343 56.716 56.400 -0.045 0.000 0.867 86 E CB 0.431 30.079 29.700 -0.087 0.000 0.888 86 E HN 0.491 nan 8.360 nan 0.000 0.510 87 G N 0.556 109.342 108.800 -0.024 0.000 2.138 87 G HA2 -0.264 3.678 3.960 -0.030 0.000 0.193 87 G HA3 -0.264 3.678 3.960 -0.030 0.000 0.193 87 G C 0.788 175.651 174.900 -0.062 0.000 0.998 87 G CA 0.153 45.248 45.100 -0.010 0.000 0.668 87 G HN 0.368 nan 8.290 nan 0.000 0.516 88 A N -0.956 121.769 122.820 -0.158 0.000 2.044 88 A HA 0.734 5.036 4.320 -0.030 0.000 0.213 88 A C 0.542 177.798 177.584 -0.545 0.000 1.169 88 A CA 0.894 52.679 52.037 -0.420 0.000 0.724 88 A CB 0.109 18.714 19.000 -0.657 0.000 0.840 88 A HN 0.642 nan 8.150 nan 0.000 0.463 89 F N -0.712 119.315 119.950 0.128 0.000 2.546 89 F HA 0.506 5.015 4.527 -0.029 0.000 0.320 89 F C 0.132 176.099 175.800 0.280 0.000 1.076 89 F CA -1.609 56.510 58.000 0.198 0.000 0.928 89 F CB 1.692 40.850 39.000 0.264 0.000 1.189 89 F HN 0.015 nan 8.300 nan 0.000 0.465 90 V N 0.740 120.924 119.914 0.450 0.000 2.686 90 V HA 0.594 4.696 4.120 -0.030 0.000 0.295 90 V C -2.453 173.864 176.094 0.372 0.000 1.057 90 V CA -2.130 60.380 62.300 0.351 0.000 1.012 90 V CB 0.743 32.683 31.823 0.196 0.000 1.006 90 V HN 0.570 nan 8.190 nan 0.000 0.477 91 P HA 0.263 nan 4.420 nan 0.000 0.271 91 P C 0.115 177.418 177.300 0.004 0.000 1.218 91 P CA -0.151 62.907 63.100 -0.071 0.000 0.780 91 P CB 1.218 32.845 31.700 -0.122 0.000 0.901 92 L N 1.326 122.530 121.223 -0.031 0.000 2.693 92 L HA 0.130 4.452 4.340 -0.030 0.000 0.235 92 L C 2.113 179.001 176.870 0.029 0.000 1.127 92 L CA -0.039 54.825 54.840 0.039 0.000 0.914 92 L CB -0.632 41.482 42.059 0.091 0.000 1.193 92 L HN 0.341 nan 8.230 nan 0.000 0.502 93 N N 1.447 120.133 118.700 -0.024 0.000 2.021 93 N HA -0.289 4.433 4.740 -0.030 0.000 0.198 93 N C 1.716 177.232 175.510 0.011 0.000 1.041 93 N CA 1.776 54.815 53.050 -0.017 0.000 0.862 93 N CB -0.048 38.406 38.487 -0.055 0.000 1.048 93 N HN 0.342 nan 8.380 nan 0.000 0.427 94 K N 1.295 121.702 120.400 0.012 0.000 2.103 94 K HA -0.012 4.291 4.320 -0.030 0.000 0.204 94 K C 2.258 178.882 176.600 0.039 0.000 1.052 94 K CA 0.498 56.793 56.287 0.014 0.000 0.945 94 K CB -0.029 32.481 32.500 0.016 0.000 0.722 94 K HN 0.094 nan 8.250 nan 0.000 0.443 95 L N 0.845 122.124 121.223 0.093 0.000 2.042 95 L HA -0.215 4.107 4.340 -0.030 0.000 0.210 95 L C 2.332 179.303 176.870 0.168 0.000 1.076 95 L CA 1.195 56.148 54.840 0.190 0.000 0.749 95 L CB -0.330 41.823 42.059 0.158 0.000 0.893 95 L HN 0.230 nan 8.230 nan 0.000 0.432 96 I N -0.297 120.338 120.570 0.109 0.000 2.179 96 I HA -0.305 3.847 4.170 -0.030 0.000 0.242 96 I C 2.024 178.169 176.117 0.047 0.000 1.088 96 I CA 1.429 62.786 61.300 0.095 0.000 1.357 96 I CB -0.327 37.739 38.000 0.110 0.000 1.051 96 I HN 0.211 nan 8.210 nan 0.000 0.409 97 D N 0.110 120.519 120.400 0.016 0.000 2.149 97 D HA -0.249 4.373 4.640 -0.030 0.000 0.198 97 D C 2.161 178.406 176.300 -0.092 0.000 0.990 97 D CA 1.230 55.214 54.000 -0.026 0.000 0.839 97 D CB 0.003 40.784 40.800 -0.032 0.000 0.948 97 D HN 0.332 nan 8.370 nan 0.000 0.460 98 Q N -1.701 117.992 119.800 -0.178 0.000 2.297 98 Q HA -0.007 4.315 4.340 -0.030 0.000 0.203 98 Q C 0.681 176.361 176.000 -0.533 0.000 0.931 98 Q CA 0.608 56.144 55.803 -0.445 0.000 0.885 98 Q CB 0.391 28.683 28.738 -0.744 0.000 0.991 98 Q HN 0.424 nan 8.270 nan 0.000 0.498 99 Y N -2.130 118.190 120.300 0.032 0.000 2.563 99 Y HA 0.474 5.005 4.550 -0.031 0.000 0.250 99 Y C 0.060 176.001 175.900 0.069 0.000 1.126 99 Y CA -0.256 57.872 58.100 0.046 0.000 1.231 99 Y CB 1.386 39.870 38.460 0.041 0.000 1.288 99 Y HN -0.006 nan 8.280 nan 0.000 0.537 100 A N 1.767 124.693 122.820 0.177 0.000 3.064 100 A HA 0.375 4.678 4.320 -0.030 0.000 0.339 100 A C -1.935 175.699 177.584 0.083 0.000 1.078 100 A CA -1.315 50.817 52.037 0.158 0.000 0.869 100 A CB 0.203 19.285 19.000 0.137 0.000 1.067 100 A HN -0.022 nan 8.150 nan 0.000 0.480 101 P HA -0.213 nan 4.420 nan 0.000 0.216 101 P C 0.844 178.088 177.300 -0.093 0.000 1.150 101 P CA 1.606 64.667 63.100 -0.064 0.000 0.837 101 P CB 0.080 31.693 31.700 -0.145 0.000 0.786 102 H N -0.447 118.686 119.070 0.105 0.000 2.357 102 H HA 0.039 4.578 4.556 -0.030 0.000 0.301 102 H C 2.290 177.654 175.328 0.060 0.000 1.082 102 H CA 1.103 57.242 56.048 0.152 0.000 1.342 102 H CB -0.798 29.101 29.762 0.228 0.000 1.389 102 H HN 0.073 nan 8.280 nan 0.000 0.511 103 I N 0.510 121.072 120.570 -0.014 0.000 2.252 103 I HA -0.231 3.921 4.170 -0.030 0.000 0.245 103 I C 2.450 178.351 176.117 -0.361 0.000 1.102 103 I CA 1.137 62.145 61.300 -0.486 0.000 1.385 103 I CB -0.179 37.465 38.000 -0.594 0.000 1.064 103 I HN 0.190 nan 8.210 nan 0.000 0.414 104 K N 1.402 121.736 120.400 -0.110 0.000 2.032 104 K HA -0.218 4.084 4.320 -0.030 0.000 0.209 104 K C 2.202 178.816 176.600 0.024 0.000 1.048 104 K CA 1.697 57.983 56.287 -0.002 0.000 0.927 104 K CB -0.134 32.373 32.500 0.013 0.000 0.712 104 K HN 0.291 nan 8.250 nan 0.000 0.441 105 A N 0.578 123.416 122.820 0.030 0.000 1.933 105 A HA -0.159 4.144 4.320 -0.030 0.000 0.218 105 A C 1.991 179.627 177.584 0.086 0.000 1.175 105 A CA 1.339 53.416 52.037 0.066 0.000 0.628 105 A CB -0.774 18.284 19.000 0.096 0.000 0.814 105 A HN 0.544 nan 8.150 nan 0.000 0.444 106 F N -0.332 119.564 119.950 -0.089 0.000 2.102 106 F HA -0.129 4.380 4.527 -0.030 0.000 0.298 106 F C 1.948 177.734 175.800 -0.023 0.000 1.105 106 F CA 1.625 59.514 58.000 -0.186 0.000 1.239 106 F CB -0.375 38.306 39.000 -0.531 0.000 0.991 106 F HN 0.252 nan 8.300 nan 0.000 0.474 107 F N 0.200 120.106 119.950 -0.072 0.000 2.293 107 F HA -0.167 4.344 4.527 -0.027 0.000 0.300 107 F C 2.307 178.010 175.800 -0.162 0.000 1.086 107 F CA 0.671 58.583 58.000 -0.147 0.000 1.375 107 F CB -0.275 38.692 39.000 -0.055 0.000 1.045 107 F HN -0.023 nan 8.300 nan 0.000 0.516 108 K N 1.139 121.579 120.400 0.067 0.000 2.097 108 K HA -0.138 4.164 4.320 -0.030 0.000 0.205 108 K C 1.930 178.486 176.600 -0.072 0.000 1.050 108 K CA 1.787 58.073 56.287 -0.001 0.000 0.938 108 K CB -0.404 32.100 32.500 0.007 0.000 0.718 108 K HN 0.149 nan 8.250 nan 0.000 0.442 109 S N -1.107 114.524 115.700 -0.115 0.000 2.528 109 S HA 0.032 4.484 4.470 -0.030 0.000 0.219 109 S C 0.338 174.627 174.600 -0.518 0.000 0.985 109 S CA -0.122 57.933 58.200 -0.243 0.000 0.914 109 S CB -0.267 62.826 63.200 -0.179 0.000 0.776 109 S HN 0.328 nan 8.310 nan 0.000 0.526 110 H N 1.604 120.433 119.070 -0.402 0.000 2.535 110 H HA 0.270 4.808 4.556 -0.030 0.000 0.232 110 H C -2.117 173.067 175.328 -0.241 0.000 1.405 110 H CA -1.461 54.339 56.048 -0.414 0.000 1.224 110 H CB 0.917 30.159 29.762 -0.866 0.000 1.763 110 H HN 0.333 nan 8.280 nan 0.000 0.529 111 P HA -0.187 nan 4.420 nan 0.000 0.219 111 P C 0.788 178.021 177.300 -0.112 0.000 1.146 111 P CA 1.205 64.242 63.100 -0.106 0.000 0.808 111 P CB 0.544 32.180 31.700 -0.106 0.000 0.779 112 E N 0.093 120.241 120.200 -0.087 0.000 2.106 112 E HA -0.089 4.243 4.350 -0.030 0.000 0.192 112 E C 2.176 178.738 176.600 -0.065 0.000 0.984 112 E CA 0.720 57.076 56.400 -0.074 0.000 0.806 112 E CB -1.609 28.061 29.700 -0.049 0.000 0.750 112 E HN 0.104 nan 8.360 nan 0.000 0.458 113 V N 1.253 121.152 119.914 -0.026 0.000 2.358 113 V HA -0.252 3.850 4.120 -0.030 0.000 0.246 113 V C 2.432 178.452 176.094 -0.124 0.000 1.047 113 V CA 2.053 64.362 62.300 0.015 0.000 1.035 113 V CB -0.477 31.455 31.823 0.182 0.000 0.658 113 V HN 0.309 nan 8.190 nan 0.000 0.452 114 E N 0.495 120.527 120.200 -0.281 0.000 2.077 114 E HA -0.294 4.038 4.350 -0.030 0.000 0.193 114 E C 2.415 178.778 176.600 -0.395 0.000 0.989 114 E CA 1.635 57.637 56.400 -0.664 0.000 0.800 114 E CB -0.130 29.133 29.700 -0.728 0.000 0.746 114 E HN 0.497 nan 8.360 nan 0.000 0.452 115 R N -0.039 120.316 120.500 -0.243 0.000 2.092 115 R HA -0.083 4.239 4.340 -0.030 0.000 0.231 115 R C 2.156 178.378 176.300 -0.129 0.000 1.119 115 R CA 1.233 57.230 56.100 -0.171 0.000 0.970 115 R CB -0.256 29.962 30.300 -0.137 0.000 0.864 115 R HN 0.206 nan 8.270 nan 0.000 0.440 116 A N 1.433 124.186 122.820 -0.112 0.000 1.969 116 A HA -0.093 4.209 4.320 -0.030 0.000 0.218 116 A C 2.074 179.650 177.584 -0.014 0.000 1.169 116 A CA 1.439 53.439 52.037 -0.062 0.000 0.635 116 A CB -0.565 18.410 19.000 -0.042 0.000 0.810 116 A HN 0.611 nan 8.150 nan 0.000 0.445 117 I N -3.876 116.655 120.570 -0.067 0.000 3.603 117 I HA 0.178 4.330 4.170 -0.030 0.000 0.297 117 I C 0.317 176.451 176.117 0.030 0.000 1.269 117 I CA -0.091 61.203 61.300 -0.010 0.000 1.361 117 I CB -0.036 37.758 38.000 -0.343 0.000 1.063 117 I HN -0.072 nan 8.210 nan 0.000 0.448 118 K N 2.691 123.056 120.400 -0.058 0.000 2.355 118 K HA 0.486 4.789 4.320 -0.030 0.000 0.270 118 K C 0.257 176.900 176.600 0.072 0.000 1.003 118 K CA -0.094 56.173 56.287 -0.032 0.000 0.957 118 K CB 1.095 33.534 32.500 -0.102 0.000 0.939 118 K HN 0.344 nan 8.250 nan 0.000 0.482 119 A N 3.769 126.668 122.820 0.131 0.000 2.257 119 A HA 0.282 4.584 4.320 -0.030 0.000 0.289 119 A C -1.780 175.869 177.584 0.109 0.000 1.095 119 A CA -1.401 50.755 52.037 0.200 0.000 0.836 119 A CB 0.043 19.292 19.000 0.414 0.000 1.111 119 A HN 0.494 nan 8.150 nan 0.000 0.497 120 P HA -0.155 nan 4.420 nan 0.000 0.219 120 P C 0.323 177.657 177.300 0.057 0.000 1.146 120 P CA 1.693 64.826 63.100 0.056 0.000 0.808 120 P CB 0.005 31.737 31.700 0.053 0.000 0.779 121 D N -2.018 118.440 120.400 0.096 0.000 2.336 121 D HA 0.071 4.693 4.640 -0.030 0.000 0.229 121 D C 1.419 177.740 176.300 0.036 0.000 1.061 121 D CA 0.612 54.660 54.000 0.080 0.000 0.875 121 D CB -1.070 39.809 40.800 0.132 0.000 0.904 121 D HN 0.210 nan 8.370 nan 0.000 0.525 122 G N -0.283 108.524 108.800 0.012 0.000 2.179 122 G HA2 -0.288 3.654 3.960 -0.030 0.000 0.260 122 G HA3 -0.288 3.654 3.960 -0.030 0.000 0.260 122 G C 0.040 174.884 174.900 -0.092 0.000 0.977 122 G CA -0.026 45.050 45.100 -0.039 0.000 0.641 122 G HN 0.428 nan 8.290 nan 0.000 0.533 123 N N 0.113 118.735 118.700 -0.130 0.000 2.509 123 N HA 0.558 5.280 4.740 -0.030 0.000 0.287 123 N C 0.199 175.464 175.510 -0.408 0.000 1.121 123 N CA -0.273 52.576 53.050 -0.336 0.000 0.977 123 N CB 1.069 39.196 38.487 -0.600 0.000 1.167 123 N HN 0.256 nan 8.380 nan 0.000 0.476 124 I N 2.312 122.654 120.570 -0.380 0.000 2.304 124 I HA 0.121 4.274 4.170 -0.030 0.000 0.291 124 I C 0.210 176.181 176.117 -0.244 0.000 1.018 124 I CA -0.293 60.857 61.300 -0.250 0.000 1.260 124 I CB 0.428 38.317 38.000 -0.184 0.000 1.390 124 I HN 0.547 nan 8.210 nan 0.000 0.475 125 Y N 6.358 126.763 120.300 0.174 0.000 2.458 125 Y HA 0.205 4.737 4.550 -0.030 0.000 0.256 125 Y C 0.085 176.081 175.900 0.160 0.000 1.159 125 Y CA -0.427 57.809 58.100 0.227 0.000 1.261 125 Y CB 0.415 39.074 38.460 0.332 0.000 1.119 125 Y HN 0.544 nan 8.280 nan 0.000 0.524 126 F N -2.260 117.693 119.950 0.005 0.000 2.693 126 F HA 0.625 5.134 4.527 -0.030 0.000 0.309 126 F C -1.764 174.062 175.800 0.043 0.000 1.129 126 F CA -2.368 55.537 58.000 -0.158 0.000 0.948 126 F CB 0.720 39.362 39.000 -0.597 0.000 1.315 126 F HN -0.407 nan 8.300 nan 0.000 0.447 127 I N 4.059 124.650 120.570 0.036 0.000 2.321 127 I HA 0.398 4.550 4.170 -0.030 0.000 0.291 127 I C -2.363 173.797 176.117 0.071 0.000 0.998 127 I CA -2.601 58.693 61.300 -0.009 0.000 1.227 127 I CB 1.105 39.154 38.000 0.082 0.000 1.368 127 I HN 0.442 nan 8.210 nan 0.000 0.466 128 P HA 0.118 nan 4.420 nan 0.000 0.281 128 P C -1.059 176.358 177.300 0.196 0.000 1.264 128 P CA -0.444 62.779 63.100 0.204 0.000 0.824 128 P CB 1.033 32.802 31.700 0.115 0.000 1.092 129 Y N 2.008 122.333 120.300 0.042 0.000 2.436 129 Y HA 0.303 4.835 4.550 -0.030 0.000 0.343 129 Y C -1.055 174.743 175.900 -0.171 0.000 1.008 129 Y CA -1.333 56.684 58.100 -0.139 0.000 1.241 129 Y CB -0.110 38.329 38.460 -0.036 0.000 1.153 129 Y HN -0.013 nan 8.280 nan 0.000 0.521 130 V N 10.541 130.327 119.914 -0.213 0.000 2.318 130 V HA 0.324 4.426 4.120 -0.030 0.000 0.271 130 V C -2.125 173.803 176.094 -0.276 0.000 1.030 130 V CA -1.908 60.224 62.300 -0.278 0.000 0.844 130 V CB 0.896 32.505 31.823 -0.358 0.000 1.015 130 V HN 0.703 nan 8.190 nan 0.000 0.460 131 P HA 0.281 nan 4.420 nan 0.000 0.274 131 P C -0.948 176.401 177.300 0.082 0.000 1.246 131 P CA -0.288 62.733 63.100 -0.131 0.000 0.795 131 P CB 0.683 32.287 31.700 -0.160 0.000 1.006 132 D N 0.033 120.545 120.400 0.187 0.000 2.620 132 D HA 0.636 5.258 4.640 -0.030 0.000 0.252 132 D C -0.382 176.070 176.300 0.253 0.000 1.207 132 D CA -0.038 54.102 54.000 0.233 0.000 0.884 132 D CB 0.901 41.857 40.800 0.260 0.000 1.262 132 D HN 0.544 nan 8.370 nan 0.000 0.552 133 G N 0.639 109.493 108.800 0.090 0.000 2.341 133 G HA2 0.233 4.175 3.960 -0.030 0.000 0.293 133 G HA3 0.233 4.175 3.960 -0.030 0.000 0.293 133 G C -0.558 174.293 174.900 -0.082 0.000 1.298 133 G CA -0.001 45.052 45.100 -0.078 0.000 0.868 133 G HN 0.330 nan 8.290 nan 0.000 0.540 134 V N -0.536 119.302 119.914 -0.128 0.000 3.054 134 V HA 0.373 4.476 4.120 -0.030 0.000 0.227 134 V C 1.363 177.438 176.094 -0.032 0.000 1.252 134 V CA 1.311 63.564 62.300 -0.079 0.000 1.279 134 V CB 0.392 32.140 31.823 -0.124 0.000 1.118 134 V HN 1.395 nan 8.190 nan 0.000 0.504 135 V N -1.633 118.256 119.914 -0.043 0.000 3.109 135 V HA 0.963 5.065 4.120 -0.030 0.000 0.317 135 V C 0.321 176.403 176.094 -0.021 0.000 1.074 135 V CA 0.348 62.639 62.300 -0.016 0.000 1.033 135 V CB 1.217 33.011 31.823 -0.048 0.000 1.111 135 V HN 0.318 nan 8.190 nan 0.000 0.458 136 A N 2.241 124.964 122.820 -0.162 0.000 2.185 136 A HA 0.572 4.874 4.320 -0.030 0.000 0.208 136 A C 0.996 178.186 177.584 -0.657 0.000 2.237 136 A CA -0.555 51.062 52.037 -0.700 0.000 1.587 136 A CB 0.084 18.484 19.000 -1.000 0.000 1.091 136 A HN 0.796 nan 8.150 nan 0.000 0.449 137 R N -0.686 119.348 120.500 -0.777 0.000 2.543 137 R HA 0.544 4.867 4.340 -0.030 0.000 0.268 137 R C -0.045 175.931 176.300 -0.540 0.000 1.067 137 R CA 0.406 56.062 56.100 -0.739 0.000 1.142 137 R CB 1.049 30.747 30.300 -1.004 0.000 1.110 137 R HN 0.707 nan 8.270 nan 0.000 0.549 138 G N 0.073 108.379 108.800 -0.823 0.000 2.682 138 G HA2 0.396 4.338 3.960 -0.030 0.000 0.290 138 G HA3 0.396 4.338 3.960 -0.030 0.000 0.290 138 G C -1.840 172.680 174.900 -0.633 0.000 1.425 138 G CA -0.640 43.992 45.100 -0.781 0.000 0.807 138 G HN 0.360 nan 8.290 nan 0.000 0.482 139 Y N -0.497 119.725 120.300 -0.131 0.000 2.308 139 Y HA 0.657 5.190 4.550 -0.029 0.000 0.329 139 Y C -0.301 175.330 175.900 -0.449 0.000 1.111 139 Y CA -0.014 58.090 58.100 0.006 0.000 1.179 139 Y CB 1.471 40.146 38.460 0.357 0.000 1.201 139 Y HN 0.292 nan 8.280 nan 0.000 0.483 140 F N 3.717 123.815 119.950 0.247 0.000 2.556 140 F HA 0.624 5.133 4.527 -0.030 0.000 0.314 140 F C -0.469 175.547 175.800 0.359 0.000 1.106 140 F CA -0.923 57.198 58.000 0.202 0.000 0.911 140 F CB 1.758 40.785 39.000 0.044 0.000 1.190 140 F HN 0.290 nan 8.300 nan 0.000 0.448 141 I N 2.171 123.005 120.570 0.440 0.000 2.865 141 I HA 0.481 4.634 4.170 -0.030 0.000 0.302 141 I C -0.773 175.415 176.117 0.117 0.000 1.140 141 I CA -1.074 60.477 61.300 0.419 0.000 1.021 141 I CB 1.591 39.851 38.000 0.433 0.000 1.233 141 I HN 0.411 nan 8.210 nan 0.000 0.427 142 R N 4.583 125.066 120.500 -0.027 0.000 2.357 142 R HA 0.039 4.361 4.340 -0.030 0.000 0.330 142 R C 0.665 176.886 176.300 -0.131 0.000 1.102 142 R CA 0.193 56.059 56.100 -0.391 0.000 0.974 142 R CB 0.225 29.945 30.300 -0.967 0.000 1.002 142 R HN 0.700 nan 8.270 nan 0.000 0.463 143 E N 2.372 122.500 120.200 -0.120 0.000 2.152 143 E HA -0.182 4.151 4.350 -0.030 0.000 0.192 143 E C 0.698 177.300 176.600 0.003 0.000 0.983 143 E CA 1.285 57.681 56.400 -0.005 0.000 0.818 143 E CB 0.363 30.061 29.700 -0.004 0.000 0.758 143 E HN 0.539 nan 8.360 nan 0.000 0.467 144 D N -0.102 120.246 120.400 -0.087 0.000 2.178 144 D HA -0.208 4.414 4.640 -0.030 0.000 0.201 144 D C 1.452 177.855 176.300 0.173 0.000 0.980 144 D CA 0.681 54.685 54.000 0.008 0.000 0.842 144 D CB -0.795 39.980 40.800 -0.041 0.000 0.948 144 D HN 0.325 nan 8.370 nan 0.000 0.472 145 W N 1.170 122.384 121.300 -0.144 0.000 2.418 145 W HA 0.196 4.838 4.660 -0.029 0.000 0.292 145 W C 2.507 179.050 176.519 0.041 0.000 1.213 145 W CA -0.075 57.178 57.345 -0.154 0.000 1.283 145 W CB -0.868 28.271 29.460 -0.535 0.000 1.119 145 W HN -0.001 nan 8.180 nan 0.000 0.542 146 L N 0.194 121.619 121.223 0.337 0.000 2.083 146 L HA -0.214 4.108 4.340 -0.030 0.000 0.209 146 L C 2.506 179.467 176.870 0.152 0.000 1.083 146 L CA 1.591 56.592 54.840 0.268 0.000 0.752 146 L CB -0.831 41.350 42.059 0.202 0.000 0.899 146 L HN -0.071 nan 8.230 nan 0.000 0.433 147 K N 0.769 121.242 120.400 0.121 0.000 2.025 147 K HA -0.187 4.115 4.320 -0.030 0.000 0.207 147 K C 2.121 178.762 176.600 0.069 0.000 1.049 147 K CA 1.343 57.677 56.287 0.079 0.000 0.933 147 K CB 0.082 32.621 32.500 0.064 0.000 0.714 147 K HN 0.161 nan 8.250 nan 0.000 0.438 148 K N 0.408 120.856 120.400 0.081 0.000 2.103 148 K HA -0.105 4.197 4.320 -0.030 0.000 0.207 148 K C 1.782 178.397 176.600 0.026 0.000 1.048 148 K CA 1.310 57.624 56.287 0.044 0.000 0.930 148 K CB -0.049 32.469 32.500 0.030 0.000 0.716 148 K HN 0.217 nan 8.250 nan 0.000 0.444 149 L N 0.776 122.029 121.223 0.050 0.000 2.592 149 L HA 0.082 4.404 4.340 -0.030 0.000 0.227 149 L C -0.125 176.761 176.870 0.027 0.000 1.127 149 L CA -0.204 54.655 54.840 0.033 0.000 0.884 149 L CB -0.332 41.767 42.059 0.066 0.000 1.065 149 L HN 0.257 nan 8.230 nan 0.000 0.457 150 N N 1.285 120.006 118.700 0.034 0.000 2.740 150 N HA -0.164 4.558 4.740 -0.030 0.000 0.248 150 N C -0.552 174.967 175.510 0.015 0.000 1.062 150 N CA 0.825 53.888 53.050 0.022 0.000 0.704 150 N CB -1.092 37.399 38.487 0.007 0.000 0.968 150 N HN 0.322 nan 8.380 nan 0.000 0.547 151 L N 0.095 121.336 121.223 0.031 0.000 2.330 151 L HA 0.444 4.766 4.340 -0.030 0.000 0.271 151 L C 0.752 177.630 176.870 0.013 0.000 1.013 151 L CA -0.754 54.090 54.840 0.007 0.000 0.816 151 L CB 1.664 43.720 42.059 -0.005 0.000 1.287 151 L HN -0.139 nan 8.230 nan 0.000 0.435 152 K N 1.471 121.862 120.400 -0.014 0.000 2.095 152 K HA 0.450 4.752 4.320 -0.030 0.000 0.252 152 K C -2.422 174.164 176.600 -0.023 0.000 0.977 152 K CA -1.729 54.554 56.287 -0.008 0.000 0.900 152 K CB 0.775 33.265 32.500 -0.016 0.000 1.060 152 K HN 0.241 nan 8.250 nan 0.000 0.449 153 P HA 0.016 nan 4.420 nan 0.000 0.265 153 P C -2.452 174.808 177.300 -0.067 0.000 1.193 153 P CA -0.824 62.266 63.100 -0.016 0.000 0.765 153 P CB -0.094 31.618 31.700 0.020 0.000 0.823 154 P HA 0.012 nan 4.420 nan 0.000 0.267 154 P C 0.018 177.231 177.300 -0.146 0.000 1.209 154 P CA 0.180 63.177 63.100 -0.172 0.000 0.763 154 P CB 0.878 32.410 31.700 -0.279 0.000 0.816 155 Q N 1.859 121.583 119.800 -0.127 0.000 2.384 155 Q HA 0.073 4.395 4.340 -0.030 0.000 0.207 155 Q C 0.460 176.377 176.000 -0.138 0.000 0.904 155 Q CA 0.828 56.566 55.803 -0.109 0.000 0.933 155 Q CB 0.034 28.727 28.738 -0.076 0.000 1.077 155 Q HN 0.701 nan 8.270 nan 0.000 0.522 156 N N -2.016 116.581 118.700 -0.171 0.000 2.934 156 N HA 0.119 4.841 4.740 -0.030 0.000 0.253 156 N C 0.194 175.543 175.510 -0.267 0.000 1.466 156 N CA -0.629 52.302 53.050 -0.198 0.000 0.858 156 N CB 0.080 38.472 38.487 -0.158 0.000 1.459 156 N HN -0.185 nan 8.380 nan 0.000 0.532 157 I N 0.103 120.482 120.570 -0.319 0.000 2.361 157 I HA -0.139 4.013 4.170 -0.030 0.000 0.251 157 I C 0.731 176.725 176.117 -0.206 0.000 1.133 157 I CA 1.611 62.661 61.300 -0.415 0.000 1.413 157 I CB -0.520 37.113 38.000 -0.612 0.000 1.073 157 I HN 0.545 nan 8.210 nan 0.000 0.424 158 D N 0.504 120.819 120.400 -0.141 0.000 2.097 158 D HA -0.173 4.449 4.640 -0.030 0.000 0.197 158 D C 2.103 178.381 176.300 -0.037 0.000 0.984 158 D CA 1.387 55.362 54.000 -0.041 0.000 0.826 158 D CB -0.183 40.588 40.800 -0.049 0.000 0.973 158 D HN 0.507 nan 8.370 nan 0.000 0.460 159 E N 0.015 120.148 120.200 -0.113 0.000 2.150 159 E HA -0.129 4.203 4.350 -0.030 0.000 0.193 159 E C 2.055 178.522 176.600 -0.220 0.000 0.985 159 E CA 0.150 56.462 56.400 -0.146 0.000 0.814 159 E CB -0.010 29.601 29.700 -0.149 0.000 0.752 159 E HN 0.092 nan 8.360 nan 0.000 0.466 160 L N 0.427 121.488 121.223 -0.269 0.000 2.046 160 L HA -0.203 4.119 4.340 -0.030 0.000 0.208 160 L C 2.201 178.857 176.870 -0.358 0.000 1.077 160 L CA 1.719 56.320 54.840 -0.398 0.000 0.747 160 L CB -0.689 41.054 42.059 -0.526 0.000 0.896 160 L HN 0.148 nan 8.230 nan 0.000 0.432 161 Y N -0.138 119.986 120.300 -0.294 0.000 2.128 161 Y HA -0.304 4.228 4.550 -0.030 0.000 0.284 161 Y C 2.360 178.051 175.900 -0.349 0.000 1.154 161 Y CA 2.425 60.329 58.100 -0.325 0.000 1.149 161 Y CB -0.431 38.010 38.460 -0.032 0.000 0.976 161 Y HN 0.219 nan 8.280 nan 0.000 0.505 162 T N -0.237 114.141 114.554 -0.293 0.000 2.720 162 T HA -0.204 4.128 4.350 -0.030 0.000 0.268 162 T C 1.937 176.374 174.700 -0.439 0.000 1.037 162 T CA 1.700 63.585 62.100 -0.358 0.000 1.144 162 T CB -0.703 68.053 68.868 -0.187 0.000 0.864 162 T HN 0.227 nan 8.240 nan 0.000 0.444 163 V N 1.414 121.045 119.914 -0.472 0.000 2.307 163 V HA -0.082 4.021 4.120 -0.030 0.000 0.245 163 V C 2.475 178.033 176.094 -0.893 0.000 1.045 163 V CA 1.402 63.319 62.300 -0.639 0.000 1.024 163 V CB -0.616 30.815 31.823 -0.653 0.000 0.651 163 V HN 0.449 nan 8.190 nan 0.000 0.449 164 L N -0.585 120.171 121.223 -0.779 0.000 2.131 164 L HA -0.132 4.190 4.340 -0.030 0.000 0.210 164 L C 2.658 179.256 176.870 -0.453 0.000 1.092 164 L CA 1.232 55.703 54.840 -0.616 0.000 0.759 164 L CB -0.644 41.072 42.059 -0.572 0.000 0.903 164 L HN 0.260 nan 8.230 nan 0.000 0.435 165 K N 0.339 120.391 120.400 -0.579 0.000 2.097 165 K HA -0.067 4.235 4.320 -0.030 0.000 0.205 165 K C 2.183 178.610 176.600 -0.290 0.000 1.050 165 K CA 1.359 57.359 56.287 -0.479 0.000 0.938 165 K CB -0.295 31.815 32.500 -0.651 0.000 0.718 165 K HN 0.264 nan 8.250 nan 0.000 0.442 166 A N 0.931 123.575 122.820 -0.293 0.000 1.930 166 A HA -0.113 4.189 4.320 -0.030 0.000 0.217 166 A C 1.957 179.543 177.584 0.004 0.000 1.175 166 A CA 1.014 52.956 52.037 -0.157 0.000 0.627 166 A CB -0.531 18.369 19.000 -0.166 0.000 0.815 166 A HN 0.112 nan 8.150 nan 0.000 0.443 167 F N 0.298 120.158 119.950 -0.150 0.000 2.171 167 F HA -0.083 4.426 4.527 -0.030 0.000 0.300 167 F C 2.190 177.879 175.800 -0.184 0.000 1.090 167 F CA 1.598 59.513 58.000 -0.142 0.000 1.293 167 F CB -0.792 38.260 39.000 0.086 0.000 1.013 167 F HN 0.227 nan 8.300 nan 0.000 0.486 168 K N 0.614 121.049 120.400 0.058 0.000 2.062 168 K HA -0.132 4.170 4.320 -0.030 0.000 0.205 168 K C 1.599 178.158 176.600 -0.069 0.000 1.051 168 K CA 1.604 57.879 56.287 -0.021 0.000 0.941 168 K CB -0.132 32.329 32.500 -0.065 0.000 0.719 168 K HN 0.253 nan 8.250 nan 0.000 0.440 169 E N -0.848 119.298 120.200 -0.089 0.000 2.460 169 E HA 0.075 4.407 4.350 -0.030 0.000 0.200 169 E C 0.613 177.155 176.600 -0.096 0.000 1.011 169 E CA 0.176 56.521 56.400 -0.092 0.000 0.912 169 E CB 0.528 30.168 29.700 -0.099 0.000 0.953 169 E HN 0.124 nan 8.360 nan 0.000 0.494 170 K N 1.264 121.600 120.400 -0.107 0.000 2.437 170 K HA 0.022 4.324 4.320 -0.030 0.000 0.205 170 K C -0.503 176.001 176.600 -0.159 0.000 1.026 170 K CA -0.032 56.187 56.287 -0.114 0.000 1.153 170 K CB 0.366 32.811 32.500 -0.092 0.000 0.863 170 K HN -0.075 nan 8.250 nan 0.000 0.502 171 D N 1.385 121.670 120.400 -0.191 0.000 2.735 171 D HA -0.117 4.505 4.640 -0.030 0.000 0.235 171 D C -1.443 174.659 176.300 -0.331 0.000 1.175 171 D CA 0.184 54.048 54.000 -0.227 0.000 0.683 171 D CB 0.116 40.831 40.800 -0.141 0.000 1.008 171 D HN 0.207 nan 8.370 nan 0.000 0.416 172 P HA -0.177 nan 4.420 nan 0.000 0.221 172 P C 1.000 177.882 177.300 -0.696 0.000 1.150 172 P CA 1.298 63.910 63.100 -0.813 0.000 0.800 172 P CB -0.025 30.763 31.700 -1.520 0.000 0.787 173 N N -0.324 118.046 118.700 -0.550 0.000 2.515 173 N HA 0.025 4.748 4.740 -0.030 0.000 0.185 173 N C 1.406 176.886 175.510 -0.049 0.000 1.109 173 N CA 1.011 54.005 53.050 -0.093 0.000 0.903 173 N CB -1.446 37.094 38.487 0.089 0.000 0.969 173 N HN 0.181 nan 8.380 nan 0.000 0.450 174 G N 0.792 109.523 108.800 -0.116 0.000 2.179 174 G HA2 -0.375 3.567 3.960 -0.030 0.000 0.257 174 G HA3 -0.375 3.567 3.960 -0.030 0.000 0.257 174 G C 0.209 175.087 174.900 -0.036 0.000 1.010 174 G CA 0.443 45.503 45.100 -0.066 0.000 0.736 174 G HN 0.850 nan 8.290 nan 0.000 0.513 175 N N -0.450 118.229 118.700 -0.035 0.000 2.276 175 N HA 0.368 5.090 4.740 -0.030 0.000 0.212 175 N C 1.537 177.032 175.510 -0.024 0.000 1.127 175 N CA 0.246 53.286 53.050 -0.016 0.000 0.834 175 N CB 0.282 38.769 38.487 0.000 0.000 1.014 175 N HN 1.227 nan 8.380 nan 0.000 0.491 176 G N 0.841 109.618 108.800 -0.038 0.000 2.233 176 G HA2 -0.326 3.616 3.960 -0.030 0.000 0.270 176 G HA3 -0.326 3.616 3.960 -0.030 0.000 0.270 176 G C -0.378 174.500 174.900 -0.035 0.000 1.011 176 G CA 0.493 45.571 45.100 -0.037 0.000 0.762 176 G HN 0.508 nan 8.290 nan 0.000 0.511 177 K N -0.901 119.476 120.400 -0.040 0.000 2.435 177 K HA 0.696 4.998 4.320 -0.030 0.000 0.251 177 K C -0.051 176.522 176.600 -0.045 0.000 0.954 177 K CA -0.417 55.850 56.287 -0.033 0.000 0.820 177 K CB 2.134 34.623 32.500 -0.019 0.000 1.292 177 K HN 0.436 nan 8.250 nan 0.000 0.436 178 A N 2.467 125.263 122.820 -0.039 0.000 3.078 178 A HA 0.086 4.388 4.320 -0.030 0.000 0.279 178 A C 0.040 177.608 177.584 -0.027 0.000 1.594 178 A CA -0.186 51.824 52.037 -0.045 0.000 1.301 178 A CB -0.680 18.296 19.000 -0.041 0.000 1.162 178 A HN 0.746 nan 8.150 nan 0.000 0.585 179 D N -0.302 120.084 120.400 -0.022 0.000 2.441 179 D HA 0.068 4.690 4.640 -0.030 0.000 0.210 179 D C -0.026 176.293 176.300 0.032 0.000 1.102 179 D CA -0.018 53.985 54.000 0.006 0.000 0.840 179 D CB -0.150 40.659 40.800 0.015 0.000 0.990 179 D HN 0.387 nan 8.370 nan 0.000 0.505 180 E N 0.182 120.391 120.200 0.015 0.000 2.414 180 E HA 0.284 4.617 4.350 -0.030 0.000 0.263 180 E C -0.526 176.146 176.600 0.119 0.000 1.000 180 E CA 0.010 56.460 56.400 0.084 0.000 0.914 180 E CB 1.533 31.204 29.700 -0.049 0.000 0.948 180 E HN -0.065 nan 8.360 nan 0.000 0.444 181 V N 6.335 126.362 119.914 0.189 0.000 2.305 181 V HA 0.141 4.243 4.120 -0.030 0.000 0.275 181 V C -1.801 174.449 176.094 0.260 0.000 1.020 181 V CA -1.479 60.916 62.300 0.159 0.000 0.811 181 V CB 1.238 33.117 31.823 0.093 0.000 1.031 181 V HN 0.604 nan 8.190 nan 0.000 0.439 182 P HA -0.206 nan 4.420 nan 0.000 0.212 182 P C 0.261 177.879 177.300 0.529 0.000 1.174 182 P CA 1.523 64.893 63.100 0.451 0.000 0.934 182 P CB 0.188 32.055 31.700 0.279 0.000 0.791 183 F N -0.016 120.127 119.950 0.323 0.000 2.427 183 F HA 0.518 5.027 4.527 -0.030 0.000 0.346 183 F C -0.212 175.694 175.800 0.178 0.000 1.120 183 F CA -1.290 56.920 58.000 0.350 0.000 1.033 183 F CB 0.595 39.867 39.000 0.453 0.000 1.126 183 F HN -0.185 nan 8.300 nan 0.000 0.462 184 I N 2.784 122.941 120.570 -0.688 0.000 2.969 184 I HA 0.696 4.848 4.170 -0.030 0.000 0.307 184 I C -1.797 173.784 176.117 -0.893 0.000 1.149 184 I CA -0.545 60.371 61.300 -0.641 0.000 1.008 184 I CB 2.337 40.066 38.000 -0.451 0.000 1.232 184 I HN 0.529 nan 8.210 nan 0.000 0.435 185 D N 1.872 121.946 120.400 -0.545 0.000 2.836 185 D HA 0.235 4.857 4.640 -0.030 0.000 0.215 185 D C 0.103 176.309 176.300 -0.157 0.000 1.255 185 D CA -0.482 53.320 54.000 -0.330 0.000 0.822 185 D CB 2.222 42.890 40.800 -0.219 0.000 1.656 185 D HN 0.864 nan 8.370 nan 0.000 0.511 186 R N 1.177 121.623 120.500 -0.091 0.000 2.235 186 R HA 0.010 4.333 4.340 -0.030 0.000 0.213 186 R C -0.018 176.180 176.300 -0.170 0.000 1.059 186 R CA 0.819 56.848 56.100 -0.118 0.000 0.997 186 R CB -0.233 30.004 30.300 -0.106 0.000 0.884 186 R HN 0.232 nan 8.270 nan 0.000 0.462 187 H N 0.860 119.993 119.070 0.105 0.000 2.623 187 H HA 0.240 4.778 4.556 -0.030 0.000 0.299 187 H C -1.942 173.418 175.328 0.054 0.000 1.052 187 H CA -2.254 53.876 56.048 0.137 0.000 1.231 187 H CB 1.971 31.896 29.762 0.271 0.000 1.389 187 H HN -0.081 nan 8.280 nan 0.000 0.469 188 P HA -0.193 nan 4.420 nan 0.000 0.216 188 P C 0.504 177.826 177.300 0.037 0.000 1.150 188 P CA 1.314 64.433 63.100 0.032 0.000 0.843 188 P CB 0.330 32.151 31.700 0.201 0.000 0.787 189 D N -0.809 119.650 120.400 0.098 0.000 2.265 189 D HA -0.162 4.460 4.640 -0.030 0.000 0.208 189 D C 1.719 178.092 176.300 0.122 0.000 0.977 189 D CA 0.778 54.834 54.000 0.093 0.000 0.871 189 D CB -0.536 39.814 40.800 -0.749 0.000 0.925 189 D HN 0.220 nan 8.370 nan 0.000 0.485 190 E N 0.269 120.550 120.200 0.136 0.000 2.338 190 E HA -0.089 4.243 4.350 -0.030 0.000 0.197 190 E C 2.085 178.861 176.600 0.293 0.000 1.007 190 E CA 0.079 56.694 56.400 0.358 0.000 0.849 190 E CB -0.163 29.828 29.700 0.486 0.000 0.774 190 E HN 0.234 nan 8.360 nan 0.000 0.506 191 V N 0.012 119.975 119.914 0.082 0.000 2.515 191 V HA -0.211 3.891 4.120 -0.030 0.000 0.250 191 V C 1.680 177.666 176.094 -0.181 0.000 1.058 191 V CA 1.370 63.601 62.300 -0.115 0.000 1.064 191 V CB -0.399 31.184 31.823 -0.400 0.000 0.675 191 V HN 0.149 nan 8.190 nan 0.000 0.461 192 F N 0.006 120.064 119.950 0.180 0.000 2.367 192 F HA 0.053 4.562 4.527 -0.030 0.000 0.298 192 F C 2.463 178.371 175.800 0.181 0.000 1.094 192 F CA 1.266 59.362 58.000 0.161 0.000 1.409 192 F CB -0.307 38.894 39.000 0.335 0.000 1.064 192 F HN 0.015 nan 8.300 nan 0.000 0.528 193 R N 1.030 121.765 120.500 0.392 0.000 2.285 193 R HA -0.072 4.250 4.340 -0.030 0.000 0.213 193 R C 1.708 178.092 176.300 0.140 0.000 1.068 193 R CA 0.564 56.845 56.100 0.301 0.000 1.004 193 R CB -0.330 30.172 30.300 0.336 0.000 0.873 193 R HN 0.361 nan 8.270 nan 0.000 0.467 194 L N 0.575 121.867 121.223 0.115 0.000 2.362 194 L HA -0.104 4.219 4.340 -0.030 0.000 0.219 194 L C 2.108 179.070 176.870 0.153 0.000 1.134 194 L CA 0.574 55.480 54.840 0.110 0.000 0.807 194 L CB -0.239 41.838 42.059 0.030 0.000 0.927 194 L HN 0.195 nan 8.230 nan 0.000 0.447 195 V N -3.605 116.388 119.914 0.130 0.000 2.913 195 V HA -0.152 3.950 4.120 -0.030 0.000 0.260 195 V C 2.014 178.183 176.094 0.125 0.000 1.098 195 V CA 1.472 63.868 62.300 0.160 0.000 1.121 195 V CB -0.794 31.019 31.823 -0.017 0.000 0.714 195 V HN 0.417 nan 8.190 nan 0.000 0.487 196 N N 1.008 119.720 118.700 0.021 0.000 2.205 196 N HA -0.098 4.624 4.740 -0.030 0.000 0.186 196 N C 1.286 176.557 175.510 -0.398 0.000 1.015 196 N CA 1.629 54.665 53.050 -0.024 0.000 0.862 196 N CB -0.635 37.829 38.487 -0.038 0.000 0.986 196 N HN 0.611 nan 8.380 nan 0.000 0.429 197 F N -1.093 118.611 119.950 -0.409 0.000 2.641 197 F HA -0.023 4.486 4.527 -0.030 0.000 0.298 197 F C 1.152 176.231 175.800 -1.203 0.000 1.146 197 F CA 0.278 57.734 58.000 -0.906 0.000 1.464 197 F CB -0.112 38.117 39.000 -1.285 0.000 1.101 197 F HN 0.169 nan 8.300 nan 0.000 0.585 198 W N -0.178 120.971 121.300 -0.251 0.000 2.506 198 W HA 0.411 5.054 4.660 -0.030 0.000 0.394 198 W C 1.212 177.561 176.519 -0.283 0.000 0.920 198 W CA 0.328 57.490 57.345 -0.305 0.000 2.221 198 W CB -0.017 29.241 29.460 -0.337 0.000 1.197 198 W HN 0.108 nan 8.180 nan 0.000 0.627 199 G N 1.468 110.066 108.800 -0.336 0.000 2.153 199 G HA2 -0.112 3.830 3.960 -0.030 0.000 0.252 199 G HA3 -0.112 3.830 3.960 -0.030 0.000 0.252 199 G C 0.140 175.023 174.900 -0.028 0.000 0.994 199 G CA 0.258 45.098 45.100 -0.433 0.000 0.698 199 G HN 0.405 nan 8.290 nan 0.000 0.521 200 A N 0.012 122.916 122.820 0.141 0.000 2.330 200 A HA 0.853 5.155 4.320 -0.030 0.000 0.327 200 A C 0.521 178.337 177.584 0.386 0.000 1.155 200 A CA -0.678 51.526 52.037 0.279 0.000 0.803 200 A CB 1.036 20.154 19.000 0.196 0.000 1.208 200 A HN 0.274 nan 8.150 nan 0.000 0.477 201 R N 1.065 121.709 120.500 0.240 0.000 2.582 201 R HA 0.325 4.647 4.340 -0.030 0.000 0.271 201 R C 1.083 177.466 176.300 0.138 0.000 1.078 201 R CA 0.543 56.645 56.100 0.004 0.000 1.127 201 R CB 1.108 31.101 30.300 -0.513 0.000 1.038 201 R HN 0.917 nan 8.270 nan 0.000 0.500 202 S N -1.495 114.305 115.700 0.166 0.000 2.549 202 S HA 0.129 4.582 4.470 -0.030 0.000 0.225 202 S C 0.417 175.246 174.600 0.382 0.000 1.039 202 S CA -0.023 58.400 58.200 0.372 0.000 0.942 202 S CB 0.560 64.054 63.200 0.489 0.000 0.881 202 S HN 0.508 nan 8.310 nan 0.000 0.503 203 S N -1.286 114.493 115.700 0.131 0.000 2.565 203 S HA 0.568 5.020 4.470 -0.030 0.000 0.274 203 S C 0.312 174.875 174.600 -0.062 0.000 1.144 203 S CA -0.029 58.208 58.200 0.062 0.000 0.849 203 S CB 0.911 64.229 63.200 0.195 0.000 1.103 203 S HN 0.435 nan 8.310 nan 0.000 0.455 204 G N 1.075 109.857 108.800 -0.029 0.000 2.985 204 G HA2 0.413 4.355 3.960 -0.030 0.000 0.209 204 G HA3 0.413 4.355 3.960 -0.030 0.000 0.209 204 G C 0.459 175.431 174.900 0.120 0.000 1.165 204 G CA 0.705 45.825 45.100 0.033 0.000 0.776 204 G HN 1.419 nan 8.290 nan 0.000 0.541 205 S N -1.428 114.334 115.700 0.103 0.000 2.800 205 S HA 0.273 4.725 4.470 -0.030 0.000 0.293 205 S C 0.114 174.723 174.600 0.015 0.000 1.209 205 S CA 0.187 58.441 58.200 0.090 0.000 0.884 205 S CB 0.939 64.234 63.200 0.159 0.000 1.244 205 S HN -0.101 nan 8.310 nan 0.000 0.540 206 D N 0.358 120.750 120.400 -0.013 0.000 2.348 206 D HA 0.084 4.706 4.640 -0.030 0.000 0.216 206 D C -0.092 176.110 176.300 -0.165 0.000 0.970 206 D CA 0.618 54.557 54.000 -0.102 0.000 0.889 206 D CB -0.568 40.207 40.800 -0.042 0.000 0.912 206 D HN 0.532 nan 8.370 nan 0.000 0.524 207 N N -0.146 118.534 118.700 -0.033 0.000 2.434 207 N HA 0.163 4.885 4.740 -0.030 0.000 0.272 207 N C -0.872 174.670 175.510 0.053 0.000 1.040 207 N CA -0.485 52.583 53.050 0.029 0.000 0.956 207 N CB 0.664 39.246 38.487 0.157 0.000 1.108 207 N HN 0.084 nan 8.380 nan 0.000 0.481 208 Y N 2.048 122.482 120.300 0.223 0.000 2.578 208 Y HA -0.073 4.460 4.550 -0.030 0.000 0.339 208 Y C 1.211 177.237 175.900 0.210 0.000 1.231 208 Y CA 0.022 58.273 58.100 0.251 0.000 1.461 208 Y CB 0.349 38.994 38.460 0.309 0.000 1.323 208 Y HN 0.503 nan 8.280 nan 0.000 0.590 209 M N 0.800 120.624 119.600 0.374 0.000 2.461 209 M HA -0.270 4.193 4.480 -0.030 0.000 0.203 209 M C -1.071 175.306 176.300 0.130 0.000 0.428 209 M CA 0.522 55.898 55.300 0.127 0.000 0.509 209 M CB -1.167 31.364 32.600 -0.114 0.000 1.851 209 M HN 0.588 nan 8.290 nan 0.000 0.834 210 D N -0.231 120.208 120.400 0.065 0.000 2.294 210 D HA 0.541 5.163 4.640 -0.030 0.000 0.250 210 D C -0.133 175.993 176.300 -0.289 0.000 1.058 210 D CA -0.123 53.896 54.000 0.032 0.000 0.950 210 D CB 0.678 41.606 40.800 0.214 0.000 1.158 210 D HN 0.089 nan 8.370 nan 0.000 0.453 211 F N 1.104 120.894 119.950 -0.267 0.000 2.435 211 F HA 0.257 4.766 4.527 -0.030 0.000 0.316 211 F C 0.410 175.813 175.800 -0.661 0.000 1.220 211 F CA 0.037 57.726 58.000 -0.518 0.000 1.241 211 F CB 0.283 38.902 39.000 -0.635 0.000 1.234 211 F HN 0.255 nan 8.300 nan 0.000 0.569 212 Y N -0.887 119.066 120.300 -0.579 0.000 2.655 212 Y HA 0.733 5.265 4.550 -0.030 0.000 0.336 212 Y C -1.797 173.852 175.900 -0.419 0.000 1.154 212 Y CA -2.179 55.614 58.100 -0.511 0.000 1.055 212 Y CB 0.741 39.053 38.460 -0.246 0.000 1.295 212 Y HN 0.262 nan 8.280 nan 0.000 0.465 213 I N 2.441 122.829 120.570 -0.304 0.000 2.404 213 I HA 0.308 4.460 4.170 -0.030 0.000 0.293 213 I C -1.111 174.833 176.117 -0.288 0.000 0.992 213 I CA -0.441 60.613 61.300 -0.411 0.000 1.149 213 I CB 1.411 39.235 38.000 -0.294 0.000 1.315 213 I HN 0.747 nan 8.210 nan 0.000 0.446 214 D N 6.051 126.229 120.400 -0.370 0.000 2.440 214 D HA 0.286 4.908 4.640 -0.030 0.000 0.252 214 D C -0.133 176.091 176.300 -0.127 0.000 1.180 214 D CA -0.258 53.642 54.000 -0.165 0.000 0.894 214 D CB 0.233 40.938 40.800 -0.158 0.000 1.111 214 D HN 0.603 nan 8.370 nan 0.000 0.544 215 N N 3.021 121.683 118.700 -0.064 0.000 2.714 215 N HA -0.218 4.504 4.740 -0.030 0.000 0.253 215 N C 0.783 176.257 175.510 -0.059 0.000 1.024 215 N CA 0.450 53.481 53.050 -0.032 0.000 0.726 215 N CB -0.708 37.776 38.487 -0.006 0.000 0.908 215 N HN 0.756 nan 8.380 nan 0.000 0.542 216 G N -0.840 107.889 108.800 -0.118 0.000 2.162 216 G HA2 -0.342 3.600 3.960 -0.030 0.000 0.260 216 G HA3 -0.342 3.600 3.960 -0.030 0.000 0.260 216 G C -0.129 174.568 174.900 -0.338 0.000 0.976 216 G CA 0.260 45.276 45.100 -0.141 0.000 0.655 216 G HN 0.358 nan 8.290 nan 0.000 0.533 217 R N 0.147 120.435 120.500 -0.352 0.000 2.387 217 R HA 0.562 4.884 4.340 -0.030 0.000 0.314 217 R C 0.068 176.101 176.300 -0.445 0.000 0.958 217 R CA -0.791 55.115 56.100 -0.323 0.000 0.846 217 R CB 1.662 31.850 30.300 -0.187 0.000 1.147 217 R HN 0.147 nan 8.270 nan 0.000 0.447 218 V N 4.167 123.833 119.914 -0.414 0.000 2.508 218 V HA 0.223 4.326 4.120 -0.030 0.000 0.281 218 V C 0.536 176.459 176.094 -0.285 0.000 1.041 218 V CA 0.128 62.187 62.300 -0.401 0.000 1.016 218 V CB 0.446 32.093 31.823 -0.294 0.000 0.984 218 V HN 0.551 nan 8.190 nan 0.000 0.478 219 K N 2.659 122.835 120.400 -0.373 0.000 2.482 219 K HA 0.504 4.806 4.320 -0.030 0.000 0.257 219 K C -1.131 175.453 176.600 -0.027 0.000 0.969 219 K CA -0.958 55.202 56.287 -0.212 0.000 0.842 219 K CB 2.372 34.621 32.500 -0.419 0.000 1.359 219 K HN 0.685 nan 8.250 nan 0.000 0.441 220 H N 2.368 121.479 119.070 0.067 0.000 2.511 220 H HA 0.208 4.746 4.556 -0.030 0.000 0.328 220 H C -2.213 173.230 175.328 0.192 0.000 1.044 220 H CA -2.199 53.840 56.048 -0.015 0.000 1.212 220 H CB 1.893 31.506 29.762 -0.248 0.000 1.428 220 H HN 0.243 nan 8.280 nan 0.000 0.483 221 P HA -0.164 nan 4.420 nan 0.000 0.216 221 P C 0.821 178.236 177.300 0.191 0.000 1.150 221 P CA 1.230 64.444 63.100 0.190 0.000 0.843 221 P CB 0.003 31.712 31.700 0.013 0.000 0.787 222 W N -0.674 120.566 121.300 -0.100 0.000 2.825 222 W HA 0.222 4.864 4.660 -0.030 0.000 0.243 222 W C 2.101 178.727 176.519 0.179 0.000 1.293 222 W CA 0.664 57.719 57.345 -0.484 0.000 1.403 222 W CB -1.186 28.072 29.460 -0.337 0.000 1.134 222 W HN -0.042 nan 8.180 nan 0.000 0.666 223 A N -0.733 122.384 122.820 0.495 0.000 2.267 223 A HA 0.100 4.402 4.320 -0.030 0.000 0.213 223 A C 0.857 178.809 177.584 0.613 0.000 1.192 223 A CA 0.243 52.559 52.037 0.465 0.000 0.851 223 A CB -0.099 19.055 19.000 0.255 0.000 0.881 223 A HN -0.126 nan 8.150 nan 0.000 0.494 224 E N 0.232 120.784 120.200 0.588 0.000 2.313 224 E HA 0.205 4.537 4.350 -0.030 0.000 0.272 224 E C 1.224 178.138 176.600 0.523 0.000 1.038 224 E CA 0.499 57.209 56.400 0.517 0.000 0.863 224 E CB 0.913 30.850 29.700 0.395 0.000 1.060 224 E HN 0.369 nan 8.360 nan 0.000 0.402 225 T N -0.870 113.884 114.554 0.334 0.000 2.849 225 T HA -0.166 4.167 4.350 -0.030 0.000 0.270 225 T C 1.736 176.380 174.700 -0.093 0.000 1.066 225 T CA 1.181 63.290 62.100 0.016 0.000 1.130 225 T CB -0.045 68.828 68.868 0.007 0.000 0.864 225 T HN 0.431 nan 8.240 nan 0.000 0.481 226 A N 0.679 123.541 122.820 0.069 0.000 1.978 226 A HA 0.077 4.380 4.320 -0.030 0.000 0.220 226 A C 2.017 179.619 177.584 0.030 0.000 1.170 226 A CA 1.319 53.387 52.037 0.052 0.000 0.636 226 A CB -1.118 17.967 19.000 0.141 0.000 0.810 226 A HN 0.573 nan 8.150 nan 0.000 0.448 227 F N 0.232 120.160 119.950 -0.037 0.000 2.146 227 F HA -0.107 4.402 4.527 -0.030 0.000 0.298 227 F C 2.404 178.033 175.800 -0.285 0.000 1.096 227 F CA 1.759 59.716 58.000 -0.073 0.000 1.275 227 F CB -0.115 38.942 39.000 0.095 0.000 1.008 227 F HN 0.208 nan 8.300 nan 0.000 0.480 228 R N 0.529 120.723 120.500 -0.509 0.000 2.080 228 R HA -0.193 4.130 4.340 -0.030 0.000 0.236 228 R C 1.799 177.648 176.300 -0.752 0.000 1.137 228 R CA 2.327 57.794 56.100 -1.054 0.000 0.943 228 R CB -0.661 28.490 30.300 -1.914 0.000 0.846 228 R HN 0.246 nan 8.270 nan 0.000 0.431 229 D N -0.667 119.401 120.400 -0.553 0.000 2.144 229 D HA -0.093 4.529 4.640 -0.030 0.000 0.200 229 D C 1.765 177.824 176.300 -0.403 0.000 0.978 229 D CA 1.515 55.256 54.000 -0.432 0.000 0.833 229 D CB -0.542 40.095 40.800 -0.271 0.000 0.961 229 D HN 0.532 nan 8.370 nan 0.000 0.470 230 G N 0.713 109.310 108.800 -0.338 0.000 2.422 230 G HA2 -0.212 3.730 3.960 -0.030 0.000 0.218 230 G HA3 -0.212 3.730 3.960 -0.030 0.000 0.218 230 G C 1.536 176.126 174.900 -0.517 0.000 1.146 230 G CA 0.403 45.323 45.100 -0.300 0.000 0.769 230 G HN 0.102 nan 8.290 nan 0.000 0.547 231 M N 0.496 119.705 119.600 -0.651 0.000 2.296 231 M HA 0.042 4.504 4.480 -0.030 0.000 0.265 231 M C 2.314 178.292 176.300 -0.536 0.000 1.064 231 M CA 0.955 55.889 55.300 -0.611 0.000 1.109 231 M CB -0.689 31.491 32.600 -0.700 0.000 1.396 231 M HN 0.246 nan 8.290 nan 0.000 0.430 232 K N -0.996 119.034 120.400 -0.615 0.000 2.097 232 K HA -0.149 4.154 4.320 -0.030 0.000 0.206 232 K C 1.932 178.139 176.600 -0.655 0.000 1.049 232 K CA 0.947 56.876 56.287 -0.598 0.000 0.933 232 K CB -0.199 31.913 32.500 -0.646 0.000 0.717 232 K HN 0.422 nan 8.250 nan 0.000 0.442 233 H N 0.023 118.605 119.070 -0.814 0.000 2.357 233 H HA -0.058 4.480 4.556 -0.030 0.000 0.301 233 H C 2.279 177.064 175.328 -0.905 0.000 1.082 233 H CA 1.263 56.637 56.048 -1.123 0.000 1.342 233 H CB -0.121 28.211 29.762 -2.384 0.000 1.389 233 H HN -0.052 nan 8.280 nan 0.000 0.511 234 V N 1.284 120.821 119.914 -0.629 0.000 2.343 234 V HA -0.238 3.864 4.120 -0.030 0.000 0.247 234 V C 2.836 178.888 176.094 -0.069 0.000 1.051 234 V CA 1.485 63.592 62.300 -0.322 0.000 1.036 234 V CB -0.995 30.693 31.823 -0.225 0.000 0.654 234 V HN 0.444 nan 8.190 nan 0.000 0.451 235 A N -0.386 122.362 122.820 -0.120 0.000 1.902 235 A HA -0.298 4.005 4.320 -0.030 0.000 0.217 235 A C 2.187 179.825 177.584 0.090 0.000 1.181 235 A CA 2.162 54.199 52.037 -0.000 0.000 0.623 235 A CB -0.528 18.426 19.000 -0.078 0.000 0.818 235 A HN 0.535 nan 8.150 nan 0.000 0.443 236 Q N -1.210 118.594 119.800 0.007 0.000 2.084 236 Q HA -0.174 4.148 4.340 -0.030 0.000 0.202 236 Q C 1.666 177.850 176.000 0.308 0.000 0.978 236 Q CA 1.888 57.750 55.803 0.099 0.000 0.844 236 Q CB -0.458 28.285 28.738 0.008 0.000 0.898 236 Q HN 0.717 nan 8.270 nan 0.000 0.426 237 W N -0.517 120.820 121.300 0.061 0.000 2.363 237 W HA -0.139 4.503 4.660 -0.030 0.000 0.296 237 W C 2.147 178.760 176.519 0.157 0.000 1.212 237 W CA 1.093 58.523 57.345 0.141 0.000 1.260 237 W CB -1.182 28.374 29.460 0.160 0.000 1.131 237 W HN 0.328 nan 8.180 nan 0.000 0.530 238 Y N 1.203 121.672 120.300 0.281 0.000 2.200 238 Y HA -0.204 4.328 4.550 -0.030 0.000 0.290 238 Y C 2.588 178.576 175.900 0.147 0.000 1.137 238 Y CA 2.510 60.727 58.100 0.196 0.000 1.163 238 Y CB -0.509 38.050 38.460 0.163 0.000 0.988 238 Y HN -0.108 nan 8.280 nan 0.000 0.518 239 K N 0.455 121.034 120.400 0.297 0.000 2.097 239 K HA -0.204 4.098 4.320 -0.030 0.000 0.206 239 K C 1.490 178.136 176.600 0.076 0.000 1.049 239 K CA 1.955 58.349 56.287 0.178 0.000 0.933 239 K CB -0.157 32.437 32.500 0.156 0.000 0.717 239 K HN 0.442 nan 8.250 nan 0.000 0.442 240 E N -0.981 119.274 120.200 0.091 0.000 2.502 240 E HA 0.016 4.349 4.350 -0.030 0.000 0.194 240 E C 0.573 177.164 176.600 -0.016 0.000 1.062 240 E CA 0.355 56.781 56.400 0.043 0.000 0.867 240 E CB 0.291 30.036 29.700 0.076 0.000 0.888 240 E HN 0.609 nan 8.360 nan 0.000 0.510 241 G N 1.175 109.945 108.800 -0.049 0.000 2.143 241 G HA2 -0.303 3.639 3.960 -0.030 0.000 0.248 241 G HA3 -0.303 3.639 3.960 -0.030 0.000 0.248 241 G C 0.790 175.668 174.900 -0.036 0.000 0.991 241 G CA 0.309 45.355 45.100 -0.090 0.000 0.689 241 G HN 0.306 nan 8.290 nan 0.000 0.522 242 L N -0.733 120.487 121.223 -0.005 0.000 2.395 242 L HA 0.325 4.648 4.340 -0.030 0.000 0.218 242 L C 1.340 178.322 176.870 0.185 0.000 1.130 242 L CA 0.654 55.496 54.840 0.003 0.000 0.826 242 L CB -0.030 41.897 42.059 -0.221 0.000 0.941 242 L HN 0.306 nan 8.230 nan 0.000 0.451 243 I N -0.369 120.325 120.570 0.207 0.000 2.433 243 I HA 0.129 4.281 4.170 -0.030 0.000 0.292 243 I C -0.122 176.081 176.117 0.144 0.000 1.001 243 I CA -0.887 60.616 61.300 0.338 0.000 1.119 243 I CB 1.772 40.041 38.000 0.447 0.000 1.289 243 I HN -0.150 nan 8.210 nan 0.000 0.438 244 D N 5.702 126.206 120.400 0.173 0.000 2.662 244 D HA -0.139 4.483 4.640 -0.030 0.000 0.233 244 D C 1.133 177.471 176.300 0.064 0.000 1.129 244 D CA 0.777 54.818 54.000 0.067 0.000 0.851 244 D CB 0.795 41.611 40.800 0.027 0.000 1.152 244 D HN 0.507 nan 8.370 nan 0.000 0.507 245 K N 2.945 123.329 120.400 -0.025 0.000 2.152 245 K HA -0.180 4.122 4.320 -0.030 0.000 0.206 245 K C 0.683 177.426 176.600 0.239 0.000 1.048 245 K CA 1.213 57.503 56.287 0.004 0.000 0.933 245 K CB 0.152 32.637 32.500 -0.025 0.000 0.721 245 K HN 0.529 nan 8.250 nan 0.000 0.447 246 E N 0.436 120.724 120.200 0.148 0.000 2.394 246 E HA -0.013 4.320 4.350 -0.030 0.000 0.191 246 E C 0.994 177.663 176.600 0.114 0.000 1.044 246 E CA -0.318 56.173 56.400 0.152 0.000 0.939 246 E CB 0.180 29.933 29.700 0.088 0.000 1.089 246 E HN 0.230 nan 8.360 nan 0.000 0.456 247 I N 0.085 120.707 120.570 0.085 0.000 2.315 247 I HA -0.289 3.863 4.170 -0.030 0.000 0.251 247 I C 1.251 177.268 176.117 -0.167 0.000 1.125 247 I CA 1.654 62.902 61.300 -0.087 0.000 1.392 247 I CB -0.067 37.829 38.000 -0.172 0.000 1.065 247 I HN 0.106 nan 8.210 nan 0.000 0.424 248 F N -0.382 119.644 119.950 0.127 0.000 2.710 248 F HA -0.007 4.502 4.527 -0.030 0.000 0.298 248 F C 2.182 178.056 175.800 0.123 0.000 1.137 248 F CA 1.081 59.163 58.000 0.137 0.000 1.444 248 F CB -0.422 38.657 39.000 0.132 0.000 1.111 248 F HN 0.227 nan 8.300 nan 0.000 0.580 249 T N -3.932 110.759 114.554 0.228 0.000 2.958 249 T HA 0.147 4.480 4.350 -0.030 0.000 0.256 249 T C 1.788 176.534 174.700 0.077 0.000 0.983 249 T CA -0.268 61.922 62.100 0.150 0.000 0.924 249 T CB -0.004 68.947 68.868 0.138 0.000 1.136 249 T HN 0.073 nan 8.240 nan 0.000 0.506 250 R N 1.635 122.165 120.500 0.049 0.000 2.070 250 R HA -0.007 4.316 4.340 -0.030 0.000 0.232 250 R C 0.614 176.906 176.300 -0.014 0.000 1.138 250 R CA 1.658 57.760 56.100 0.004 0.000 0.936 250 R CB -0.167 30.116 30.300 -0.028 0.000 0.839 250 R HN 0.382 nan 8.270 nan 0.000 0.429 251 K N -3.259 117.127 120.400 -0.023 0.000 1.909 251 K HA -0.319 3.983 4.320 -0.030 0.000 0.242 251 K C 1.131 177.685 176.600 -0.076 0.000 1.617 251 K CA 0.853 57.115 56.287 -0.043 0.000 0.522 251 K CB -1.653 30.841 32.500 -0.010 0.000 0.770 251 K HN 0.270 nan 8.250 nan 0.000 0.792 252 A N 0.900 123.681 122.820 -0.066 0.000 1.916 252 A HA -0.313 3.989 4.320 -0.030 0.000 0.224 252 A C 1.408 178.981 177.584 -0.020 0.000 1.366 252 A CA 2.781 54.791 52.037 -0.045 0.000 0.692 252 A CB -0.640 18.341 19.000 -0.032 0.000 0.841 252 A HN 0.453 nan 8.150 nan 0.000 0.480 253 K N -0.670 119.713 120.400 -0.027 0.000 2.675 253 K HA 0.475 4.777 4.320 -0.030 0.000 0.213 253 K C 1.452 178.011 176.600 -0.069 0.000 1.074 253 K CA 0.362 56.641 56.287 -0.015 0.000 1.172 253 K CB 0.132 32.630 32.500 -0.003 0.000 0.927 253 K HN 0.469 nan 8.250 nan 0.000 0.471 254 A N 1.584 124.335 122.820 -0.114 0.000 1.940 254 A HA -0.202 4.100 4.320 -0.030 0.000 0.219 254 A C 2.128 179.514 177.584 -0.330 0.000 1.176 254 A CA 1.277 53.196 52.037 -0.197 0.000 0.631 254 A CB -0.166 18.706 19.000 -0.214 0.000 0.814 254 A HN 0.319 nan 8.150 nan 0.000 0.446 255 R N -0.713 119.577 120.500 -0.350 0.000 2.066 255 R HA -0.105 4.217 4.340 -0.030 0.000 0.232 255 R C 2.132 178.191 176.300 -0.402 0.000 1.131 255 R CA 1.540 57.278 56.100 -0.604 0.000 0.955 255 R CB -0.340 29.585 30.300 -0.626 0.000 0.851 255 R HN 0.514 nan 8.270 nan 0.000 0.432 256 E N 0.811 120.950 120.200 -0.100 0.000 2.085 256 E HA -0.199 4.133 4.350 -0.030 0.000 0.194 256 E C 2.069 178.658 176.600 -0.018 0.000 0.994 256 E CA 1.394 57.837 56.400 0.071 0.000 0.801 256 E CB -0.007 29.765 29.700 0.120 0.000 0.743 256 E HN 0.348 nan 8.360 nan 0.000 0.453 257 Q N -0.816 118.942 119.800 -0.071 0.000 1.994 257 Q HA -0.055 4.267 4.340 -0.030 0.000 0.198 257 Q C 2.012 177.963 176.000 -0.081 0.000 0.976 257 Q CA 1.210 56.974 55.803 -0.065 0.000 0.828 257 Q CB -0.046 28.651 28.738 -0.070 0.000 0.894 257 Q HN 0.265 nan 8.270 nan 0.000 0.432 258 M N -0.749 118.745 119.600 -0.177 0.000 2.236 258 M HA -0.019 4.443 4.480 -0.030 0.000 0.266 258 M C 1.875 178.132 176.300 -0.071 0.000 1.070 258 M CA 1.411 56.605 55.300 -0.176 0.000 1.137 258 M CB -0.713 31.695 32.600 -0.319 0.000 1.378 258 M HN 0.186 nan 8.290 nan 0.000 0.426 259 F N 0.029 119.893 119.950 -0.143 0.000 2.270 259 F HA 0.037 4.546 4.527 -0.030 0.000 0.295 259 F C 2.507 178.203 175.800 -0.173 0.000 1.087 259 F CA 0.530 58.447 58.000 -0.138 0.000 1.365 259 F CB -0.541 38.256 39.000 -0.337 0.000 1.056 259 F HN 0.240 nan 8.300 nan 0.000 0.506 260 G N -0.198 108.617 108.800 0.025 0.000 2.432 260 G HA2 -0.173 3.769 3.960 -0.030 0.000 0.219 260 G HA3 -0.173 3.769 3.960 -0.030 0.000 0.219 260 G C 1.719 176.636 174.900 0.027 0.000 1.135 260 G CA 0.831 45.928 45.100 -0.006 0.000 0.767 260 G HN 0.452 nan 8.290 nan 0.000 0.550 261 G N -0.383 108.446 108.800 0.048 0.000 3.141 261 G HA2 0.135 4.077 3.960 -0.030 0.000 0.218 261 G HA3 0.135 4.077 3.960 -0.030 0.000 0.218 261 G C 0.697 175.670 174.900 0.122 0.000 1.170 261 G CA 0.337 45.476 45.100 0.066 0.000 0.769 261 G HN 0.365 nan 8.290 nan 0.000 0.546 262 N N -0.716 118.088 118.700 0.173 0.000 2.727 262 N HA -0.153 4.569 4.740 -0.030 0.000 0.249 262 N C 0.996 176.724 175.510 0.364 0.000 1.048 262 N CA 0.615 53.834 53.050 0.282 0.000 0.714 262 N CB -1.312 37.340 38.487 0.276 0.000 0.959 262 N HN 0.419 nan 8.380 nan 0.000 0.544 263 L N -2.046 119.352 121.223 0.290 0.000 2.547 263 L HA 0.354 4.676 4.340 -0.030 0.000 0.218 263 L C 1.613 178.700 176.870 0.361 0.000 1.048 263 L CA 0.496 55.519 54.840 0.304 0.000 0.859 263 L CB -0.091 42.056 42.059 0.147 0.000 1.128 263 L HN 0.254 nan 8.230 nan 0.000 0.483 264 G N -0.590 108.342 108.800 0.220 0.000 2.415 264 G HA2 0.405 4.347 3.960 -0.030 0.000 0.269 264 G HA3 0.405 4.347 3.960 -0.030 0.000 0.269 264 G C 0.529 175.511 174.900 0.136 0.000 1.209 264 G CA 0.275 45.482 45.100 0.178 0.000 0.835 264 G HN 0.223 nan 8.290 nan 0.000 0.534 265 G N -0.124 108.822 108.800 0.243 0.000 3.104 265 G HA2 0.407 4.349 3.960 -0.030 0.000 0.237 265 G HA3 0.407 4.349 3.960 -0.030 0.000 0.237 265 G C -0.293 174.907 174.900 0.499 0.000 1.035 265 G CA -0.235 44.903 45.100 0.063 0.000 0.844 265 G HN 0.575 nan 8.290 nan 0.000 0.531 266 F N 0.360 120.545 119.950 0.390 0.000 2.650 266 F HA 0.611 5.120 4.527 -0.029 0.000 0.310 266 F C -1.186 174.860 175.800 0.410 0.000 1.112 266 F CA -0.570 57.700 58.000 0.451 0.000 0.986 266 F CB 2.113 41.418 39.000 0.508 0.000 1.285 266 F HN -0.010 nan 8.300 nan 0.000 0.440 267 T N 2.965 117.451 114.554 -0.114 0.000 2.769 267 T HA 0.291 4.623 4.350 -0.030 0.000 0.306 267 T C -2.340 172.352 174.700 -0.013 0.000 1.400 267 T CA -0.501 61.505 62.100 -0.158 0.000 1.007 267 T CB 1.488 70.345 68.868 -0.019 0.000 1.392 267 T HN 0.805 nan 8.240 nan 0.000 0.500 268 H N 2.405 121.465 119.070 -0.015 0.000 2.860 268 H HA 0.517 5.055 4.556 -0.029 0.000 0.312 268 H C -1.406 173.940 175.328 0.029 0.000 0.995 268 H CA -0.464 55.528 56.048 -0.094 0.000 1.311 268 H CB 0.903 30.589 29.762 -0.127 0.000 1.478 268 H HN 0.587 nan 8.280 nan 0.000 0.508 269 D N 3.312 123.639 120.400 -0.121 0.000 2.677 269 D HA 0.067 4.689 4.640 -0.030 0.000 0.298 269 D C -0.812 175.460 176.300 -0.047 0.000 1.250 269 D CA -0.521 53.481 54.000 0.003 0.000 0.888 269 D CB 1.308 42.197 40.800 0.148 0.000 1.397 269 D HN 0.332 nan 8.370 nan 0.000 0.461 270 W N 1.164 122.455 121.300 -0.015 0.000 2.181 270 W HA 0.196 4.839 4.660 -0.029 0.000 0.335 270 W C 1.453 177.971 176.519 -0.000 0.000 1.310 270 W CA -0.293 57.077 57.345 0.042 0.000 1.226 270 W CB -0.130 29.411 29.460 0.135 0.000 1.155 270 W HN 0.345 nan 8.180 nan 0.000 0.565 271 F N 2.186 122.309 119.950 0.289 0.000 2.069 271 F HA -0.289 4.220 4.527 -0.030 0.000 0.298 271 F C 2.348 178.195 175.800 0.078 0.000 1.113 271 F CA 2.306 60.460 58.000 0.256 0.000 1.214 271 F CB -1.215 37.899 39.000 0.190 0.000 0.978 271 F HN 0.504 nan 8.300 nan 0.000 0.474 272 A N 0.102 123.049 122.820 0.211 0.000 1.841 272 A HA -0.238 4.064 4.320 -0.030 0.000 0.216 272 A C 2.369 180.035 177.584 0.135 0.000 1.199 272 A CA 2.628 54.612 52.037 -0.089 0.000 0.621 272 A CB -1.407 17.147 19.000 -0.743 0.000 0.835 272 A HN 0.421 nan 8.150 nan 0.000 0.445 273 S N -1.180 114.706 115.700 0.310 0.000 2.383 273 S HA -0.130 4.323 4.470 -0.030 0.000 0.227 273 S C 1.822 176.579 174.600 0.263 0.000 1.026 273 S CA 1.877 60.306 58.200 0.381 0.000 0.981 273 S CB -1.203 62.216 63.200 0.365 0.000 0.818 273 S HN 0.492 nan 8.310 nan 0.000 0.472 274 T N 2.546 117.186 114.554 0.144 0.000 2.788 274 T HA 0.104 4.436 4.350 -0.030 0.000 0.268 274 T C 1.714 176.412 174.700 -0.003 0.000 1.044 274 T CA 1.290 63.404 62.100 0.023 0.000 1.139 274 T CB -0.311 68.213 68.868 -0.573 0.000 0.867 274 T HN 0.277 nan 8.240 nan 0.000 0.454 275 M N 1.882 121.428 119.600 -0.090 0.000 2.557 275 M HA 0.008 4.470 4.480 -0.030 0.000 0.259 275 M C 2.583 178.928 176.300 0.076 0.000 1.086 275 M CA 1.031 56.337 55.300 0.009 0.000 1.096 275 M CB -1.531 31.114 32.600 0.074 0.000 1.424 275 M HN 0.451 nan 8.290 nan 0.000 0.488 276 T N -2.221 112.358 114.554 0.042 0.000 2.962 276 T HA -0.103 4.230 4.350 -0.030 0.000 0.270 276 T C 1.525 176.099 174.700 -0.210 0.000 1.088 276 T CA 0.819 62.863 62.100 -0.093 0.000 1.127 276 T CB -0.740 68.005 68.868 -0.204 0.000 0.883 276 T HN 0.210 nan 8.240 nan 0.000 0.493 277 F N 2.249 122.182 119.950 -0.029 0.000 2.451 277 F HA 0.122 4.632 4.527 -0.028 0.000 0.299 277 F C 2.286 178.031 175.800 -0.092 0.000 1.101 277 F CA 0.282 58.211 58.000 -0.119 0.000 1.436 277 F CB -0.594 38.301 39.000 -0.174 0.000 1.074 277 F HN 0.160 nan 8.300 nan 0.000 0.553 278 N N 0.303 119.131 118.700 0.213 0.000 2.142 278 N HA -0.175 4.548 4.740 -0.030 0.000 0.186 278 N C 1.924 177.500 175.510 0.110 0.000 1.023 278 N CA 1.316 54.517 53.050 0.252 0.000 0.852 278 N CB -0.333 38.260 38.487 0.176 0.000 0.998 278 N HN 0.272 nan 8.380 nan 0.000 0.424 279 E N 0.331 120.550 120.200 0.031 0.000 2.086 279 E HA 0.059 4.391 4.350 -0.030 0.000 0.190 279 E C 1.911 178.478 176.600 -0.054 0.000 0.975 279 E CA 1.046 57.442 56.400 -0.007 0.000 0.813 279 E CB -0.711 28.977 29.700 -0.020 0.000 0.768 279 E HN 0.271 nan 8.360 nan 0.000 0.457 280 G N 0.475 109.205 108.800 -0.117 0.000 2.432 280 G HA2 -0.171 3.771 3.960 -0.030 0.000 0.219 280 G HA3 -0.171 3.771 3.960 -0.030 0.000 0.219 280 G C 1.263 176.089 174.900 -0.125 0.000 1.135 280 G CA 0.870 45.873 45.100 -0.162 0.000 0.767 280 G HN 0.322 nan 8.290 nan 0.000 0.550 281 L N 0.383 121.521 121.223 -0.141 0.000 2.728 281 L HA 0.338 4.660 4.340 -0.030 0.000 0.238 281 L C 2.803 179.633 176.870 -0.066 0.000 1.143 281 L CA 0.187 54.927 54.840 -0.167 0.000 0.937 281 L CB 0.251 42.033 42.059 -0.462 0.000 1.225 281 L HN 0.214 nan 8.230 nan 0.000 0.507 282 A N 0.923 123.734 122.820 -0.016 0.000 1.948 282 A HA -0.270 4.033 4.320 -0.030 0.000 0.220 282 A C 2.411 180.010 177.584 0.024 0.000 1.177 282 A CA 2.102 54.157 52.037 0.030 0.000 0.636 282 A CB -0.220 18.795 19.000 0.026 0.000 0.815 282 A HN 0.378 nan 8.150 nan 0.000 0.449 283 K N -1.169 119.233 120.400 0.003 0.000 2.099 283 K HA -0.079 4.223 4.320 -0.030 0.000 0.203 283 K C 2.205 178.811 176.600 0.010 0.000 1.047 283 K CA 1.522 57.813 56.287 0.007 0.000 0.963 283 K CB -0.173 32.325 32.500 -0.003 0.000 0.759 283 K HN 0.614 nan 8.250 nan 0.000 0.451 284 T N -1.854 112.698 114.554 -0.004 0.000 2.951 284 T HA 0.015 4.348 4.350 -0.030 0.000 0.268 284 T C 0.799 175.510 174.700 0.019 0.000 1.073 284 T CA 0.368 62.469 62.100 0.001 0.000 1.134 284 T CB 0.216 69.076 68.868 -0.013 0.000 0.884 284 T HN -0.079 nan 8.240 nan 0.000 0.479 285 V N 2.980 122.909 119.914 0.025 0.000 2.383 285 V HA 0.355 4.457 4.120 -0.030 0.000 0.264 285 V C -2.787 173.381 176.094 0.123 0.000 1.001 285 V CA -2.198 60.151 62.300 0.081 0.000 0.828 285 V CB 0.891 32.764 31.823 0.083 0.000 1.069 285 V HN 0.157 nan 8.190 nan 0.000 0.451 286 P HA 0.175 nan 4.420 nan 0.000 0.258 286 P C 1.178 178.548 177.300 0.116 0.000 1.172 286 P CA 1.771 64.926 63.100 0.093 0.000 0.762 286 P CB 0.515 32.257 31.700 0.071 0.000 0.764 287 G N 3.120 111.984 108.800 0.107 0.000 2.217 287 G HA2 -0.304 3.638 3.960 -0.030 0.000 0.246 287 G HA3 -0.304 3.638 3.960 -0.030 0.000 0.246 287 G C 0.186 175.133 174.900 0.077 0.000 0.990 287 G CA -0.437 44.716 45.100 0.088 0.000 0.627 287 G HN 0.557 nan 8.290 nan 0.000 0.522 288 F N 2.252 122.182 119.950 -0.034 0.000 2.580 288 F HA 0.433 4.942 4.527 -0.030 0.000 0.398 288 F C 0.642 176.375 175.800 -0.111 0.000 1.023 288 F CA 1.138 59.073 58.000 -0.109 0.000 1.188 288 F CB 0.419 39.358 39.000 -0.102 0.000 1.005 288 F HN 0.185 nan 8.300 nan 0.000 0.546 289 K N 7.981 127.954 120.400 -0.711 0.000 2.695 289 K HA 0.354 4.656 4.320 -0.030 0.000 0.255 289 K C -1.851 174.420 176.600 -0.548 0.000 1.016 289 K CA -0.596 55.437 56.287 -0.424 0.000 0.928 289 K CB 0.774 33.176 32.500 -0.162 0.000 1.235 289 K HN 0.696 nan 8.250 nan 0.000 0.467 290 L N 6.109 127.060 121.223 -0.452 0.000 2.325 290 L HA 0.598 4.920 4.340 -0.030 0.000 0.279 290 L C 0.098 176.987 176.870 0.031 0.000 1.054 290 L CA -0.965 53.717 54.840 -0.263 0.000 0.804 290 L CB 1.163 43.081 42.059 -0.236 0.000 1.200 290 L HN 0.587 nan 8.230 nan 0.000 0.436 291 I N 0.798 121.452 120.570 0.139 0.000 2.730 291 I HA 0.648 4.800 4.170 -0.030 0.000 0.298 291 I C -2.708 173.558 176.117 0.249 0.000 1.089 291 I CA -2.443 58.979 61.300 0.204 0.000 1.041 291 I CB 2.473 40.548 38.000 0.125 0.000 1.235 291 I HN 0.276 nan 8.210 nan 0.000 0.423 292 P HA 0.422 nan 4.420 nan 0.000 0.282 292 P C -0.969 176.373 177.300 0.069 0.000 1.249 292 P CA -0.164 62.845 63.100 -0.152 0.000 0.806 292 P CB 1.563 33.258 31.700 -0.008 0.000 0.984 293 I N -1.470 119.164 120.570 0.106 0.000 2.730 293 I HA 0.759 4.912 4.170 -0.030 0.000 0.298 293 I C -0.347 175.953 176.117 0.305 0.000 1.089 293 I CA -1.654 59.770 61.300 0.208 0.000 1.041 293 I CB 2.280 40.381 38.000 0.168 0.000 1.235 293 I HN 0.234 nan 8.210 nan 0.000 0.423 294 A N 4.888 127.812 122.820 0.172 0.000 2.520 294 A HA 0.454 4.756 4.320 -0.030 0.000 0.235 294 A C -2.392 175.064 177.584 -0.213 0.000 1.065 294 A CA -0.917 51.039 52.037 -0.135 0.000 0.764 294 A CB -0.872 18.018 19.000 -0.184 0.000 1.002 294 A HN 0.632 nan 8.150 nan 0.000 0.502 295 P HA 0.170 nan 4.420 nan 0.000 0.262 295 P C -2.418 174.728 177.300 -0.258 0.000 1.199 295 P CA -0.451 62.468 63.100 -0.301 0.000 0.763 295 P CB -0.058 31.483 31.700 -0.264 0.000 0.790 296 P HA -0.010 nan 4.420 nan 0.000 0.265 296 P C -0.204 177.029 177.300 -0.112 0.000 1.193 296 P CA 0.463 63.474 63.100 -0.148 0.000 0.765 296 P CB 0.100 31.635 31.700 -0.275 0.000 0.823 297 T N 3.328 117.785 114.554 -0.162 0.000 2.866 297 T HA 0.016 4.348 4.350 -0.030 0.000 0.293 297 T C 0.792 175.359 174.700 -0.222 0.000 1.005 297 T CA 0.024 62.016 62.100 -0.181 0.000 1.162 297 T CB -0.510 68.267 68.868 -0.152 0.000 0.968 297 T HN 0.490 nan 8.240 nan 0.000 0.530 298 N N 1.694 120.208 118.700 -0.310 0.000 2.294 298 N HA 0.058 4.780 4.740 -0.030 0.000 0.248 298 N C 1.408 176.687 175.510 -0.385 0.000 1.300 298 N CA -0.080 52.726 53.050 -0.407 0.000 0.925 298 N CB 0.132 38.249 38.487 -0.617 0.000 1.188 298 N HN 0.441 nan 8.380 nan 0.000 0.512 299 S N -1.435 114.004 115.700 -0.436 0.000 2.469 299 S HA -0.098 4.354 4.470 -0.030 0.000 0.238 299 S C 1.001 175.476 174.600 -0.208 0.000 0.998 299 S CA 0.581 58.610 58.200 -0.286 0.000 0.957 299 S CB -0.294 62.785 63.200 -0.201 0.000 0.764 299 S HN 0.536 nan 8.310 nan 0.000 0.514 300 K N 0.656 120.901 120.400 -0.260 0.000 2.393 300 K HA 0.293 4.596 4.320 -0.030 0.000 0.193 300 K C 1.371 177.864 176.600 -0.179 0.000 1.026 300 K CA 0.659 56.826 56.287 -0.200 0.000 1.064 300 K CB -0.092 32.272 32.500 -0.227 0.000 0.833 300 K HN 0.596 nan 8.250 nan 0.000 0.521 301 G N 1.601 110.274 108.800 -0.211 0.000 2.138 301 G HA2 -0.213 3.730 3.960 -0.030 0.000 0.193 301 G HA3 -0.213 3.730 3.960 -0.030 0.000 0.193 301 G C -0.303 174.505 174.900 -0.153 0.000 0.998 301 G CA -0.357 44.650 45.100 -0.155 0.000 0.668 301 G HN 0.317 nan 8.290 nan 0.000 0.516 302 Q N -0.448 119.197 119.800 -0.257 0.000 2.365 302 Q HA 0.589 4.911 4.340 -0.030 0.000 0.269 302 Q C -0.156 175.680 176.000 -0.273 0.000 1.061 302 Q CA -0.911 54.764 55.803 -0.213 0.000 0.816 302 Q CB 1.895 30.507 28.738 -0.209 0.000 1.325 302 Q HN 0.308 nan 8.270 nan 0.000 0.446 303 R N 1.305 121.769 120.500 -0.061 0.000 2.202 303 R HA 0.323 4.645 4.340 -0.030 0.000 0.334 303 R C -1.154 175.249 176.300 0.171 0.000 1.036 303 R CA -0.277 55.773 56.100 -0.083 0.000 0.878 303 R CB 0.818 31.021 30.300 -0.162 0.000 1.067 303 R HN 0.401 nan 8.270 nan 0.000 0.457 304 W N 1.651 122.848 121.300 -0.171 0.000 2.587 304 W HA 0.249 4.891 4.660 -0.029 0.000 0.324 304 W C -0.065 176.433 176.519 -0.035 0.000 1.040 304 W CA -0.947 56.337 57.345 -0.101 0.000 1.222 304 W CB 1.577 30.949 29.460 -0.147 0.000 1.381 304 W HN 0.361 nan 8.180 nan 0.000 0.483 305 E N 1.952 122.298 120.200 0.244 0.000 2.207 305 E HA 0.127 4.460 4.350 -0.030 0.000 0.250 305 E C 0.551 177.234 176.600 0.139 0.000 0.890 305 E CA -0.102 56.467 56.400 0.282 0.000 0.749 305 E CB 0.975 30.910 29.700 0.392 0.000 1.193 305 E HN 0.566 nan 8.360 nan 0.000 0.423 306 E N 2.753 123.008 120.200 0.092 0.000 2.208 306 E HA -0.090 4.242 4.350 -0.030 0.000 0.193 306 E C -0.140 176.471 176.600 0.017 0.000 0.988 306 E CA 0.384 56.776 56.400 -0.013 0.000 0.828 306 E CB 0.320 30.016 29.700 -0.006 0.000 0.763 306 E HN 0.486 nan 8.360 nan 0.000 0.478 307 D N 0.136 120.579 120.400 0.071 0.000 2.313 307 D HA 0.159 4.782 4.640 -0.030 0.000 0.247 307 D C -0.985 175.295 176.300 -0.033 0.000 1.094 307 D CA 0.031 54.019 54.000 -0.019 0.000 0.925 307 D CB 1.185 41.925 40.800 -0.099 0.000 1.188 307 D HN 0.093 nan 8.370 nan 0.000 0.430 308 S N 1.234 116.889 115.700 -0.075 0.000 2.565 308 S HA 0.489 4.941 4.470 -0.030 0.000 0.269 308 S C -0.756 173.811 174.600 -0.054 0.000 1.153 308 S CA -1.177 56.996 58.200 -0.046 0.000 0.835 308 S CB 1.382 64.582 63.200 -0.000 0.000 1.122 308 S HN 0.380 nan 8.310 nan 0.000 0.462 309 R N 1.414 121.906 120.500 -0.014 0.000 2.401 309 R HA 0.295 4.617 4.340 -0.030 0.000 0.299 309 R C -0.012 176.319 176.300 0.051 0.000 1.064 309 R CA 0.178 56.312 56.100 0.058 0.000 1.000 309 R CB 0.196 30.555 30.300 0.099 0.000 0.973 309 R HN 0.731 nan 8.270 nan 0.000 0.438 310 Q N 3.262 123.096 119.800 0.055 0.000 2.340 310 Q HA 0.046 4.368 4.340 -0.030 0.000 0.249 310 Q C 0.489 176.500 176.000 0.018 0.000 0.957 310 Q CA -0.092 55.727 55.803 0.028 0.000 0.882 310 Q CB 1.156 29.903 28.738 0.015 0.000 1.235 310 Q HN 0.559 nan 8.270 nan 0.000 0.439 311 K N 0.207 120.623 120.400 0.026 0.000 2.155 311 K HA 0.022 4.325 4.320 -0.030 0.000 0.203 311 K C 0.281 176.900 176.600 0.031 0.000 1.052 311 K CA 0.613 56.928 56.287 0.047 0.000 0.948 311 K CB 0.397 32.930 32.500 0.055 0.000 0.728 311 K HN 0.335 nan 8.250 nan 0.000 0.448 312 V N 0.687 120.601 119.914 0.001 0.000 2.924 312 V HA 0.259 4.361 4.120 -0.030 0.000 0.300 312 V C -1.604 174.475 176.094 -0.024 0.000 1.227 312 V CA -0.957 61.332 62.300 -0.018 0.000 0.954 312 V CB 1.973 33.831 31.823 0.059 0.000 1.055 312 V HN 0.041 nan 8.190 nan 0.000 0.429 313 R N 5.913 126.356 120.500 -0.096 0.000 2.596 313 R HA 0.540 4.863 4.340 -0.030 0.000 0.267 313 R C -2.159 174.231 176.300 0.149 0.000 1.026 313 R CA -1.852 54.237 56.100 -0.018 0.000 1.087 313 R CB 1.539 31.751 30.300 -0.146 0.000 1.132 313 R HN 0.585 nan 8.270 nan 0.000 0.531 314 P HA 0.095 nan 4.420 nan 0.000 0.235 314 P C -1.227 176.167 177.300 0.157 0.000 1.725 314 P CA 0.212 63.426 63.100 0.189 0.000 0.894 314 P CB 0.206 31.991 31.700 0.142 0.000 1.704 315 D N -0.446 120.117 120.400 0.270 0.000 2.477 315 D HA 0.715 5.338 4.640 -0.030 0.000 0.234 315 D C 0.850 177.404 176.300 0.422 0.000 1.048 315 D CA -0.258 53.910 54.000 0.280 0.000 0.959 315 D CB 2.189 43.179 40.800 0.318 0.000 1.408 315 D HN 0.183 nan 8.370 nan 0.000 0.496 316 G N -0.800 108.218 108.800 0.363 0.000 2.332 316 G HA2 0.346 4.288 3.960 -0.030 0.000 0.265 316 G HA3 0.346 4.288 3.960 -0.030 0.000 0.265 316 G C -2.165 172.943 174.900 0.347 0.000 1.329 316 G CA -0.582 44.702 45.100 0.307 0.000 0.949 316 G HN 0.453 nan 8.290 nan 0.000 0.476 317 W N -0.684 120.625 121.300 0.016 0.000 3.083 317 W HA 0.980 5.621 4.660 -0.032 0.000 0.333 317 W C -0.241 176.061 176.519 -0.362 0.000 1.217 317 W CA -2.169 55.084 57.345 -0.153 0.000 1.170 317 W CB 0.936 30.314 29.460 -0.136 0.000 1.437 317 W HN 1.704 nan 8.180 nan 0.000 0.557 318 A N 1.777 124.529 122.820 -0.113 0.000 2.479 318 A HA 0.878 5.180 4.320 -0.030 0.000 0.296 318 A C -1.501 176.206 177.584 0.206 0.000 1.121 318 A CA -1.128 50.832 52.037 -0.129 0.000 0.743 318 A CB 1.363 19.823 19.000 -0.900 0.000 1.323 318 A HN 0.651 nan 8.150 nan 0.000 0.415 319 I N 1.969 122.692 120.570 0.255 0.000 2.321 319 I HA 0.305 4.457 4.170 -0.030 0.000 0.291 319 I C 0.961 177.297 176.117 0.365 0.000 0.998 319 I CA -0.381 61.041 61.300 0.204 0.000 1.227 319 I CB 1.736 39.763 38.000 0.044 0.000 1.368 319 I HN 0.830 nan 8.210 nan 0.000 0.466 320 T N 2.333 117.082 114.554 0.326 0.000 2.828 320 T HA 0.133 4.465 4.350 -0.030 0.000 0.290 320 T C 1.337 176.108 174.700 0.119 0.000 1.019 320 T CA -0.624 61.629 62.100 0.255 0.000 1.031 320 T CB 1.567 70.507 68.868 0.120 0.000 1.001 320 T HN 0.462 nan 8.240 nan 0.000 0.531 321 V N -0.901 119.043 119.914 0.050 0.000 2.970 321 V HA 0.066 4.169 4.120 -0.030 0.000 0.260 321 V C 1.899 177.997 176.094 0.008 0.000 1.100 321 V CA 0.750 63.071 62.300 0.035 0.000 1.122 321 V CB -1.012 30.819 31.823 0.014 0.000 0.721 321 V HN 0.712 nan 8.190 nan 0.000 0.483 322 K N 0.998 121.393 120.400 -0.007 0.000 2.426 322 K HA 0.146 4.448 4.320 -0.030 0.000 0.193 322 K C 0.835 177.421 176.600 -0.023 0.000 1.028 322 K CA -0.013 56.263 56.287 -0.020 0.000 1.047 322 K CB -0.593 31.888 32.500 -0.031 0.000 0.821 322 K HN 0.554 nan 8.250 nan 0.000 0.513 323 N N 2.510 121.200 118.700 -0.017 0.000 2.427 323 N HA -0.028 4.694 4.740 -0.030 0.000 0.269 323 N C 0.194 175.672 175.510 -0.052 0.000 1.235 323 N CA 0.362 53.386 53.050 -0.044 0.000 0.934 323 N CB 0.625 39.082 38.487 -0.050 0.000 1.121 323 N HN 0.023 nan 8.380 nan 0.000 0.480 324 K N 2.178 122.541 120.400 -0.062 0.000 2.487 324 K HA 0.107 4.410 4.320 -0.030 0.000 0.192 324 K C -0.134 176.420 176.600 -0.077 0.000 1.027 324 K CA 0.402 56.653 56.287 -0.059 0.000 1.054 324 K CB 0.355 32.822 32.500 -0.055 0.000 0.824 324 K HN 0.438 nan 8.250 nan 0.000 0.510 325 N N 1.320 119.958 118.700 -0.103 0.000 2.757 325 N HA 0.086 4.809 4.740 -0.030 0.000 0.296 325 N C -2.252 173.163 175.510 -0.159 0.000 1.874 325 N CA -0.957 52.015 53.050 -0.130 0.000 0.885 325 N CB 1.274 39.673 38.487 -0.147 0.000 1.242 325 N HN 0.011 nan 8.380 nan 0.000 0.488 326 P HA -0.100 nan 4.420 nan 0.000 0.217 326 P C 1.539 178.727 177.300 -0.186 0.000 1.150 326 P CA 0.809 63.825 63.100 -0.141 0.000 0.832 326 P CB 0.656 32.315 31.700 -0.069 0.000 0.787 327 V N 0.758 120.535 119.914 -0.228 0.000 2.270 327 V HA -0.199 3.903 4.120 -0.030 0.000 0.245 327 V C 2.556 178.462 176.094 -0.314 0.000 1.043 327 V CA 2.122 64.185 62.300 -0.394 0.000 1.014 327 V CB -1.456 30.008 31.823 -0.599 0.000 0.645 327 V HN 0.061 nan 8.190 nan 0.000 0.447 328 E N 0.208 120.264 120.200 -0.241 0.000 2.153 328 E HA -0.153 4.179 4.350 -0.030 0.000 0.194 328 E C 2.262 178.769 176.600 -0.155 0.000 0.988 328 E CA 1.731 58.028 56.400 -0.172 0.000 0.811 328 E CB -0.528 29.074 29.700 -0.163 0.000 0.746 328 E HN 0.580 nan 8.360 nan 0.000 0.466 329 T N 0.560 114.966 114.554 -0.246 0.000 2.777 329 T HA -0.102 4.230 4.350 -0.030 0.000 0.266 329 T C 1.810 176.221 174.700 -0.480 0.000 1.040 329 T CA 0.806 62.675 62.100 -0.386 0.000 1.141 329 T CB -0.197 68.364 68.868 -0.512 0.000 0.868 329 T HN 0.061 nan 8.240 nan 0.000 0.444 330 I N 1.103 121.476 120.570 -0.328 0.000 2.394 330 I HA -0.042 4.110 4.170 -0.030 0.000 0.251 330 I C 2.052 178.211 176.117 0.070 0.000 1.136 330 I CA 1.334 62.539 61.300 -0.158 0.000 1.425 330 I CB -0.205 37.790 38.000 -0.009 0.000 1.079 330 I HN 0.072 nan 8.210 nan 0.000 0.425 331 K N -0.628 119.813 120.400 0.068 0.000 2.097 331 K HA -0.193 4.109 4.320 -0.030 0.000 0.205 331 K C 2.183 178.947 176.600 0.273 0.000 1.050 331 K CA 1.739 58.130 56.287 0.174 0.000 0.938 331 K CB -0.411 32.157 32.500 0.113 0.000 0.718 331 K HN 0.352 nan 8.250 nan 0.000 0.442 332 F N 0.899 120.898 119.950 0.082 0.000 2.134 332 F HA -0.161 4.347 4.527 -0.031 0.000 0.299 332 F C 1.801 177.930 175.800 0.548 0.000 1.097 332 F CA 1.339 59.457 58.000 0.196 0.000 1.264 332 F CB -0.144 38.881 39.000 0.042 0.000 1.001 332 F HN -0.063 nan 8.300 nan 0.000 0.479 333 F N 0.423 120.496 119.950 0.205 0.000 2.171 333 F HA -0.240 4.268 4.527 -0.031 0.000 0.300 333 F C 2.260 178.290 175.800 0.383 0.000 1.090 333 F CA 0.914 59.089 58.000 0.293 0.000 1.293 333 F CB -0.488 38.633 39.000 0.201 0.000 1.013 333 F HN 0.065 nan 8.300 nan 0.000 0.486 334 D N 0.390 121.075 120.400 0.475 0.000 2.178 334 D HA -0.250 4.372 4.640 -0.030 0.000 0.201 334 D C 1.909 178.425 176.300 0.359 0.000 0.980 334 D CA 0.837 55.067 54.000 0.383 0.000 0.842 334 D CB -0.330 40.677 40.800 0.345 0.000 0.948 334 D HN 0.217 nan 8.370 nan 0.000 0.472 335 F N 0.047 120.067 119.950 0.118 0.000 2.154 335 F HA -0.226 4.279 4.527 -0.037 0.000 0.301 335 F C 1.284 176.981 175.800 -0.172 0.000 1.087 335 F CA 1.349 59.283 58.000 -0.110 0.000 1.274 335 F CB -0.598 38.253 39.000 -0.248 0.000 1.009 335 F HN 0.058 nan 8.300 nan 0.000 0.485 336 Y N -1.808 118.526 120.300 0.056 0.000 2.578 336 Y HA -0.026 4.509 4.550 -0.025 0.000 0.297 336 Y C 0.936 176.785 175.900 -0.084 0.000 1.176 336 Y CA 0.356 58.416 58.100 -0.067 0.000 1.315 336 Y CB -0.452 38.088 38.460 0.133 0.000 1.031 336 Y HN 0.038 nan 8.280 nan 0.000 0.524 337 F N -1.393 118.568 119.950 0.019 0.000 2.688 337 F HA 0.182 4.691 4.527 -0.030 0.000 0.310 337 F C 0.921 176.755 175.800 0.056 0.000 1.098 337 F CA -0.744 57.326 58.000 0.116 0.000 1.228 337 F CB 0.130 39.167 39.000 0.062 0.000 1.042 337 F HN -0.217 nan 8.300 nan 0.000 0.557 338 S N -1.040 114.547 115.700 -0.189 0.000 2.651 338 S HA 0.443 4.895 4.470 -0.030 0.000 0.291 338 S C 1.192 175.605 174.600 -0.312 0.000 1.141 338 S CA -0.663 57.254 58.200 -0.472 0.000 1.027 338 S CB 2.192 64.829 63.200 -0.938 0.000 1.043 338 S HN 0.113 nan 8.310 nan 0.000 0.530 339 R N 1.566 121.945 120.500 -0.201 0.000 2.091 339 R HA 0.052 4.375 4.340 -0.030 0.000 0.238 339 R C -1.188 174.978 176.300 -0.224 0.000 1.136 339 R CA 1.752 57.741 56.100 -0.186 0.000 0.959 339 R CB -1.983 28.253 30.300 -0.106 0.000 0.856 339 R HN 0.597 nan 8.270 nan 0.000 0.437 340 P HA -0.021 nan 4.420 nan 0.000 0.216 340 P C 0.985 178.034 177.300 -0.419 0.000 1.153 340 P CA 1.900 64.900 63.100 -0.167 0.000 0.848 340 P CB -0.292 31.419 31.700 0.018 0.000 0.787 341 G N -0.349 107.849 108.800 -1.004 0.000 2.403 341 G HA2 -0.184 3.759 3.960 -0.030 0.000 0.216 341 G HA3 -0.184 3.759 3.960 -0.030 0.000 0.216 341 G C 1.610 176.156 174.900 -0.590 0.000 1.154 341 G CA 0.216 44.376 45.100 -1.567 0.000 0.784 341 G HN 0.200 nan 8.290 nan 0.000 0.538 342 R N 0.256 120.525 120.500 -0.385 0.000 2.115 342 R HA -0.019 4.303 4.340 -0.030 0.000 0.230 342 R C 2.005 178.237 176.300 -0.113 0.000 1.111 342 R CA 1.150 57.137 56.100 -0.187 0.000 0.976 342 R CB -0.149 30.010 30.300 -0.236 0.000 0.870 342 R HN 0.209 nan 8.270 nan 0.000 0.445 343 D N 0.936 121.242 120.400 -0.157 0.000 2.084 343 D HA -0.161 4.462 4.640 -0.030 0.000 0.194 343 D C 1.900 178.142 176.300 -0.097 0.000 0.990 343 D CA 1.452 55.362 54.000 -0.149 0.000 0.826 343 D CB -0.181 40.515 40.800 -0.172 0.000 0.971 343 D HN 0.334 nan 8.370 nan 0.000 0.453 344 I N -0.495 120.066 120.570 -0.016 0.000 2.353 344 I HA -0.141 4.012 4.170 -0.030 0.000 0.248 344 I C 2.029 178.130 176.117 -0.027 0.000 1.119 344 I CA 1.380 62.726 61.300 0.077 0.000 1.417 344 I CB -0.437 37.679 38.000 0.194 0.000 1.078 344 I HN -0.123 nan 8.210 nan 0.000 0.421 345 S N 0.533 116.190 115.700 -0.072 0.000 2.481 345 S HA 0.006 4.458 4.470 -0.030 0.000 0.231 345 S C 1.593 175.922 174.600 -0.452 0.000 0.996 345 S CA 0.750 58.780 58.200 -0.283 0.000 0.942 345 S CB -0.580 62.462 63.200 -0.264 0.000 0.768 345 S HN 0.579 nan 8.310 nan 0.000 0.520 346 N N -0.233 118.295 118.700 -0.287 0.000 2.463 346 N HA 0.275 4.997 4.740 -0.030 0.000 0.183 346 N C 0.243 175.362 175.510 -0.650 0.000 1.064 346 N CA 0.635 53.379 53.050 -0.510 0.000 0.879 346 N CB 0.166 38.386 38.487 -0.446 0.000 1.148 346 N HN 0.460 nan 8.380 nan 0.000 0.451 347 F N 0.085 119.823 119.950 -0.354 0.000 2.746 347 F HA 0.369 4.885 4.527 -0.018 0.000 0.313 347 F C 1.615 177.415 175.800 -0.001 0.000 1.095 347 F CA 0.291 58.095 58.000 -0.326 0.000 1.224 347 F CB 0.731 39.060 39.000 -1.118 0.000 1.060 347 F HN 0.018 nan 8.300 nan 0.000 0.584 348 G N 0.457 109.339 108.800 0.137 0.000 2.715 348 G HA2 -0.110 3.833 3.960 -0.030 0.000 0.221 348 G HA3 -0.110 3.833 3.960 -0.030 0.000 0.221 348 G C -1.144 173.971 174.900 0.359 0.000 1.204 348 G CA -0.452 44.768 45.100 0.200 0.000 1.063 348 G HN 0.024 nan 8.290 nan 0.000 0.586 349 V N 3.297 123.403 119.914 0.321 0.000 2.588 349 V HA 0.621 4.723 4.120 -0.030 0.000 0.304 349 V C -1.988 173.966 176.094 -0.233 0.000 1.042 349 V CA -1.037 61.346 62.300 0.138 0.000 0.877 349 V CB 2.144 34.004 31.823 0.061 0.000 0.996 349 V HN 0.712 nan 8.190 nan 0.000 0.425 350 P HA 0.162 nan 4.420 nan 0.000 0.268 350 P C 0.891 177.966 177.300 -0.374 0.000 1.204 350 P CA 1.293 63.891 63.100 -0.837 0.000 0.768 350 P CB 1.047 32.408 31.700 -0.565 0.000 0.842 351 G N 1.552 110.160 108.800 -0.321 0.000 2.205 351 G HA2 -0.269 3.673 3.960 -0.030 0.000 0.261 351 G HA3 -0.269 3.673 3.960 -0.030 0.000 0.261 351 G C 0.555 175.396 174.900 -0.097 0.000 0.980 351 G CA 0.303 45.308 45.100 -0.159 0.000 0.632 351 G HN 0.425 nan 8.290 nan 0.000 0.533 352 V N 0.031 119.887 119.914 -0.096 0.000 2.950 352 V HA 0.192 4.294 4.120 -0.030 0.000 0.231 352 V C 2.459 178.568 176.094 0.025 0.000 1.205 352 V CA 2.588 64.874 62.300 -0.025 0.000 1.239 352 V CB 0.257 32.076 31.823 -0.006 0.000 1.050 352 V HN 0.742 nan 8.190 nan 0.000 0.498 353 T N -1.704 112.900 114.554 0.085 0.000 2.969 353 T HA 0.268 4.600 4.350 -0.030 0.000 0.250 353 T C 0.169 175.106 174.700 0.395 0.000 1.021 353 T CA 0.426 62.667 62.100 0.234 0.000 1.003 353 T CB 0.154 69.208 68.868 0.309 0.000 1.040 353 T HN 0.514 nan 8.240 nan 0.000 0.492 354 Y N -0.478 119.886 120.300 0.107 0.000 2.670 354 Y HA 0.807 5.340 4.550 -0.028 0.000 0.334 354 Y C -2.165 173.707 175.900 -0.047 0.000 1.185 354 Y CA -1.674 56.438 58.100 0.020 0.000 1.053 354 Y CB 0.971 39.356 38.460 -0.124 0.000 1.298 354 Y HN -0.130 nan 8.280 nan 0.000 0.459 355 D N 1.427 121.804 120.400 -0.038 0.000 2.661 355 D HA 0.350 4.972 4.640 -0.030 0.000 0.228 355 D C -1.013 175.276 176.300 -0.019 0.000 1.183 355 D CA -0.329 53.588 54.000 -0.137 0.000 0.844 355 D CB 3.034 43.786 40.800 -0.081 0.000 1.555 355 D HN 0.469 nan 8.370 nan 0.000 0.453 356 I N 1.640 122.179 120.570 -0.052 0.000 2.337 356 I HA 0.170 4.322 4.170 -0.030 0.000 0.291 356 I C 0.322 176.408 176.117 -0.052 0.000 1.046 356 I CA 0.108 61.383 61.300 -0.041 0.000 1.324 356 I CB 0.064 38.041 38.000 -0.038 0.000 1.409 356 I HN 0.091 nan 8.210 nan 0.000 0.494 357 K N 5.357 125.722 120.400 -0.058 0.000 2.443 357 K HA 0.373 4.675 4.320 -0.030 0.000 0.252 357 K C 0.059 176.630 176.600 -0.048 0.000 0.933 357 K CA -0.711 55.549 56.287 -0.045 0.000 0.792 357 K CB 1.696 34.176 32.500 -0.034 0.000 1.185 357 K HN 0.480 nan 8.250 nan 0.000 0.425 358 N N 1.165 119.843 118.700 -0.037 0.000 2.714 358 N HA -0.269 4.453 4.740 -0.030 0.000 0.250 358 N C 0.501 175.985 175.510 -0.043 0.000 1.117 358 N CA 0.433 53.462 53.050 -0.034 0.000 0.719 358 N CB -0.639 37.830 38.487 -0.029 0.000 1.081 358 N HN 1.094 nan 8.380 nan 0.000 0.557 359 G N -0.895 107.875 108.800 -0.050 0.000 2.179 359 G HA2 -0.347 3.595 3.960 -0.030 0.000 0.260 359 G HA3 -0.347 3.595 3.960 -0.030 0.000 0.260 359 G C -0.052 174.796 174.900 -0.087 0.000 0.977 359 G CA 1.017 46.083 45.100 -0.057 0.000 0.641 359 G HN 0.469 nan 8.290 nan 0.000 0.533 360 K N -0.216 120.117 120.400 -0.112 0.000 2.443 360 K HA 0.750 5.052 4.320 -0.030 0.000 0.251 360 K C 0.157 176.594 176.600 -0.270 0.000 0.972 360 K CA -0.399 55.776 56.287 -0.187 0.000 0.833 360 K CB 2.070 34.474 32.500 -0.160 0.000 1.317 360 K HN 0.584 nan 8.250 nan 0.000 0.441 361 A N 1.416 123.916 122.820 -0.532 0.000 2.492 361 A HA 0.335 4.637 4.320 -0.030 0.000 0.254 361 A C -0.387 176.797 177.584 -0.667 0.000 1.091 361 A CA -0.085 51.466 52.037 -0.811 0.000 0.768 361 A CB -0.030 17.734 19.000 -2.059 0.000 1.028 361 A HN 0.340 nan 8.150 nan 0.000 0.498 362 V N 4.044 123.774 119.914 -0.308 0.000 2.483 362 V HA 0.290 4.393 4.120 -0.030 0.000 0.297 362 V C -0.344 175.757 176.094 0.011 0.000 1.027 362 V CA -0.422 61.801 62.300 -0.128 0.000 0.855 362 V CB 1.200 33.005 31.823 -0.031 0.000 0.995 362 V HN 0.796 nan 8.190 nan 0.000 0.424 363 F N 3.123 123.190 119.950 0.194 0.000 2.563 363 F HA 0.204 4.716 4.527 -0.024 0.000 0.363 363 F C 1.226 177.092 175.800 0.110 0.000 1.123 363 F CA 0.095 58.214 58.000 0.198 0.000 1.307 363 F CB 0.593 39.700 39.000 0.178 0.000 1.115 363 F HN 0.369 nan 8.300 nan 0.000 0.592 364 K N 2.183 122.772 120.400 0.316 0.000 2.219 364 K HA -0.011 4.291 4.320 -0.030 0.000 0.258 364 K C 0.572 177.243 176.600 0.118 0.000 1.008 364 K CA -0.530 55.851 56.287 0.157 0.000 0.928 364 K CB 0.504 33.066 32.500 0.104 0.000 0.983 364 K HN 0.562 nan 8.250 nan 0.000 0.484 365 D N 0.682 121.123 120.400 0.070 0.000 2.149 365 D HA -0.171 4.452 4.640 -0.030 0.000 0.198 365 D C 1.875 178.182 176.300 0.011 0.000 0.990 365 D CA 1.742 55.767 54.000 0.041 0.000 0.839 365 D CB -0.185 40.631 40.800 0.027 0.000 0.948 365 D HN 0.577 nan 8.370 nan 0.000 0.460 366 S N 0.380 116.084 115.700 0.006 0.000 2.370 366 S HA -0.140 4.312 4.470 -0.030 0.000 0.226 366 S C 2.276 176.842 174.600 -0.055 0.000 1.033 366 S CA 1.066 59.253 58.200 -0.021 0.000 1.011 366 S CB -0.749 62.442 63.200 -0.015 0.000 0.852 366 S HN 0.114 nan 8.310 nan 0.000 0.457 367 V N 2.100 121.981 119.914 -0.054 0.000 2.358 367 V HA -0.034 4.068 4.120 -0.030 0.000 0.246 367 V C 2.508 178.475 176.094 -0.212 0.000 1.047 367 V CA 1.605 63.813 62.300 -0.153 0.000 1.035 367 V CB -0.804 30.923 31.823 -0.160 0.000 0.658 367 V HN 0.469 nan 8.190 nan 0.000 0.452 368 L N -0.637 120.517 121.223 -0.115 0.000 2.217 368 L HA -0.092 4.231 4.340 -0.030 0.000 0.211 368 L C 2.334 179.157 176.870 -0.079 0.000 1.107 368 L CA 1.348 56.134 54.840 -0.090 0.000 0.783 368 L CB -0.477 41.593 42.059 0.018 0.000 0.919 368 L HN 0.272 nan 8.230 nan 0.000 0.442 369 K N -0.615 119.744 120.400 -0.069 0.000 2.361 369 K HA 0.046 4.349 4.320 -0.030 0.000 0.196 369 K C 1.054 177.600 176.600 -0.091 0.000 1.039 369 K CA -0.084 56.167 56.287 -0.061 0.000 1.001 369 K CB 0.307 32.784 32.500 -0.038 0.000 0.795 369 K HN 0.062 nan 8.250 nan 0.000 0.495 370 S N 2.116 117.741 115.700 -0.125 0.000 2.558 370 S HA 0.032 4.484 4.470 -0.030 0.000 0.288 370 S C -1.335 173.163 174.600 -0.171 0.000 1.318 370 S CA -1.254 56.859 58.200 -0.145 0.000 1.056 370 S CB 0.664 63.757 63.200 -0.178 0.000 0.853 370 S HN 0.076 nan 8.310 nan 0.000 0.505 371 P HA -0.050 nan 4.420 nan 0.000 0.233 371 P C 0.124 177.267 177.300 -0.262 0.000 1.167 371 P CA 0.464 63.450 63.100 -0.190 0.000 0.770 371 P CB 0.067 31.679 31.700 -0.146 0.000 0.837 372 Q N 1.312 120.963 119.800 -0.249 0.000 2.261 372 Q HA 0.313 4.635 4.340 -0.030 0.000 0.252 372 Q C -2.414 173.359 176.000 -0.378 0.000 0.915 372 Q CA -2.382 53.254 55.803 -0.279 0.000 0.915 372 Q CB 0.898 29.509 28.738 -0.212 0.000 1.204 372 Q HN -0.014 nan 8.270 nan 0.000 0.421 373 P HA -0.114 nan 4.420 nan 0.000 0.265 373 P C 0.334 177.127 177.300 -0.845 0.000 1.187 373 P CA -0.021 62.742 63.100 -0.563 0.000 0.766 373 P CB 0.711 32.195 31.700 -0.360 0.000 0.820 374 V N 2.646 121.700 119.914 -1.433 0.000 2.332 374 V HA -0.291 3.812 4.120 -0.030 0.000 0.248 374 V C 2.129 177.557 176.094 -1.110 0.000 1.055 374 V CA 2.448 63.875 62.300 -1.456 0.000 1.038 374 V CB -1.238 29.261 31.823 -2.207 0.000 0.651 374 V HN 0.678 nan 8.190 nan 0.000 0.450 375 N N 0.830 118.877 118.700 -1.089 0.000 2.166 375 N HA -0.193 4.529 4.740 -0.030 0.000 0.186 375 N C 1.450 176.169 175.510 -1.318 0.000 1.019 375 N CA 1.814 54.366 53.050 -0.830 0.000 0.856 375 N CB -0.979 37.277 38.487 -0.384 0.000 0.993 375 N HN 0.456 nan 8.380 nan 0.000 0.426 376 N N 0.913 119.094 118.700 -0.866 0.000 2.120 376 N HA -0.108 4.615 4.740 -0.030 0.000 0.188 376 N C 1.662 176.938 175.510 -0.390 0.000 1.024 376 N CA 0.974 53.720 53.050 -0.506 0.000 0.852 376 N CB -0.190 38.201 38.487 -0.161 0.000 1.003 376 N HN 0.545 nan 8.380 nan 0.000 0.424 377 Q N 0.528 120.061 119.800 -0.445 0.000 2.096 377 Q HA -0.057 4.266 4.340 -0.030 0.000 0.204 377 Q C 2.240 178.046 176.000 -0.324 0.000 0.982 377 Q CA 0.993 56.598 55.803 -0.331 0.000 0.850 377 Q CB -0.127 28.383 28.738 -0.381 0.000 0.901 377 Q HN 0.371 nan 8.270 nan 0.000 0.422 378 L N -0.627 120.317 121.223 -0.465 0.000 2.093 378 L HA -0.177 4.145 4.340 -0.030 0.000 0.208 378 L C 2.160 178.780 176.870 -0.417 0.000 1.085 378 L CA 0.754 55.337 54.840 -0.429 0.000 0.755 378 L CB -0.519 41.260 42.059 -0.468 0.000 0.904 378 L HN 0.239 nan 8.230 nan 0.000 0.435 379 Y N 0.332 120.380 120.300 -0.420 0.000 2.114 379 Y HA -0.278 4.255 4.550 -0.029 0.000 0.282 379 Y C 2.343 177.985 175.900 -0.430 0.000 1.165 379 Y CA 0.832 58.596 58.100 -0.560 0.000 1.148 379 Y CB -0.980 37.096 38.460 -0.640 0.000 0.972 379 Y HN 0.231 nan 8.280 nan 0.000 0.504 380 D N -0.768 119.650 120.400 0.029 0.000 2.378 380 D HA -0.082 4.541 4.640 -0.030 0.000 0.222 380 D C 1.563 177.879 176.300 0.028 0.000 0.980 380 D CA 0.984 55.101 54.000 0.195 0.000 0.907 380 D CB -0.193 40.726 40.800 0.197 0.000 0.899 380 D HN 0.411 nan 8.370 nan 0.000 0.527 381 M N -1.787 117.603 119.600 -0.350 0.000 2.308 381 M HA 0.227 4.689 4.480 -0.030 0.000 0.269 381 M C 0.939 176.552 176.300 -1.145 0.000 1.040 381 M CA 0.210 55.231 55.300 -0.465 0.000 1.024 381 M CB 1.568 34.015 32.600 -0.256 0.000 1.465 381 M HN 0.024 nan 8.290 nan 0.000 0.517 382 G N 1.332 109.058 108.800 -1.790 0.000 2.134 382 G HA2 -0.087 3.855 3.960 -0.030 0.000 0.209 382 G HA3 -0.087 3.855 3.960 -0.030 0.000 0.209 382 G C -0.108 174.121 174.900 -1.118 0.000 0.993 382 G CA -0.008 43.734 45.100 -2.263 0.000 0.669 382 G HN 0.626 nan 8.290 nan 0.000 0.519 383 A N -0.675 121.666 122.820 -0.797 0.000 2.354 383 A HA 0.793 5.096 4.320 -0.030 0.000 0.321 383 A C 0.987 178.201 177.584 -0.617 0.000 1.125 383 A CA 0.552 52.211 52.037 -0.631 0.000 0.799 383 A CB 0.749 19.481 19.000 -0.445 0.000 1.293 383 A HN 1.093 nan 8.150 nan 0.000 0.452 384 Q N -1.204 118.163 119.800 -0.723 0.000 2.475 384 Q HA -0.200 4.122 4.340 -0.030 0.000 0.280 384 Q C -0.146 175.541 176.000 -0.521 0.000 1.234 384 Q CA 1.549 57.009 55.803 -0.573 0.000 0.873 384 Q CB -2.158 26.346 28.738 -0.391 0.000 1.256 384 Q HN 0.909 nan 8.270 nan 0.000 0.475 385 I N -2.923 117.144 120.570 -0.839 0.000 2.577 385 I HA 0.478 4.631 4.170 -0.030 0.000 0.305 385 I C -1.515 174.048 176.117 -0.923 0.000 0.986 385 I CA -2.688 58.073 61.300 -0.898 0.000 1.189 385 I CB 1.390 38.830 38.000 -0.933 0.000 1.355 385 I HN -0.248 nan 8.210 nan 0.000 0.476 386 P HA 0.089 nan 4.420 nan 0.000 0.262 386 P C 0.059 177.080 177.300 -0.465 0.000 1.647 386 P CA 0.170 62.944 63.100 -0.544 0.000 0.865 386 P CB -0.700 30.815 31.700 -0.307 0.000 1.834 387 I N -3.417 116.742 120.570 -0.684 0.000 3.502 387 I HA 0.657 4.809 4.170 -0.030 0.000 0.302 387 I C 0.571 176.160 176.117 -0.880 0.000 1.170 387 I CA -1.268 59.360 61.300 -1.120 0.000 0.953 387 I CB 0.405 37.337 38.000 -1.781 0.000 1.475 387 I HN -0.148 nan 8.210 nan 0.000 0.657 388 G N 2.052 109.950 108.800 -1.503 0.000 2.365 388 G HA2 0.484 4.426 3.960 -0.030 0.000 0.293 388 G HA3 0.484 4.426 3.960 -0.030 0.000 0.293 388 G C -0.890 173.957 174.900 -0.088 0.000 1.128 388 G CA -0.170 44.663 45.100 -0.444 0.000 0.971 388 G HN 0.676 nan 8.290 nan 0.000 0.422 389 F N 1.050 120.830 119.950 -0.283 0.000 2.713 389 F HA 0.697 5.205 4.527 -0.031 0.000 0.311 389 F C -2.142 173.263 175.800 -0.658 0.000 1.141 389 F CA -2.969 54.745 58.000 -0.477 0.000 0.939 389 F CB 1.133 39.887 39.000 -0.410 0.000 1.325 389 F HN 0.335 nan 8.300 nan 0.000 0.453 390 W N 4.995 125.492 121.300 -1.339 0.000 2.283 390 W HA 0.467 5.112 4.660 -0.025 0.000 0.317 390 W C -0.319 175.750 176.519 -0.750 0.000 1.042 390 W CA -1.182 55.446 57.345 -1.195 0.000 1.348 390 W CB 1.036 29.778 29.460 -1.198 0.000 1.216 390 W HN 0.921 nan 8.180 nan 0.000 0.404 391 Q N 3.179 122.693 119.800 -0.478 0.000 2.432 391 Q HA -0.028 4.295 4.340 -0.030 0.000 0.264 391 Q C -0.665 175.275 176.000 -0.101 0.000 1.035 391 Q CA 0.737 56.394 55.803 -0.244 0.000 0.908 391 Q CB 0.748 29.454 28.738 -0.053 0.000 1.280 391 Q HN 0.368 nan 8.270 nan 0.000 0.455 392 D N 2.343 122.721 120.400 -0.037 0.000 2.462 392 D HA 0.032 4.654 4.640 -0.030 0.000 0.245 392 D C -0.277 176.121 176.300 0.163 0.000 1.122 392 D CA -0.374 53.618 54.000 -0.013 0.000 0.864 392 D CB 0.467 41.257 40.800 -0.017 0.000 1.098 392 D HN 0.678 nan 8.370 nan 0.000 0.541 393 Y N 3.068 123.417 120.300 0.081 0.000 2.384 393 Y HA -0.192 4.341 4.550 -0.029 0.000 0.289 393 Y C 1.504 177.426 175.900 0.035 0.000 1.152 393 Y CA 1.651 59.799 58.100 0.081 0.000 1.258 393 Y CB 0.279 38.765 38.460 0.044 0.000 0.979 393 Y HN 0.417 nan 8.280 nan 0.000 0.549 394 D N -0.927 119.495 120.400 0.037 0.000 2.264 394 D HA -0.245 4.377 4.640 -0.030 0.000 0.208 394 D C 1.927 178.221 176.300 -0.010 0.000 0.966 394 D CA 1.346 55.349 54.000 0.004 0.000 0.864 394 D CB -0.418 40.460 40.800 0.131 0.000 0.933 394 D HN 0.626 nan 8.370 nan 0.000 0.499 395 Y N 0.389 120.579 120.300 -0.183 0.000 2.181 395 Y HA -0.061 4.470 4.550 -0.031 0.000 0.288 395 Y C 2.019 177.946 175.900 0.046 0.000 1.146 395 Y CA 1.661 59.576 58.100 -0.309 0.000 1.164 395 Y CB -0.543 37.418 38.460 -0.832 0.000 0.982 395 Y HN -0.009 nan 8.280 nan 0.000 0.515 396 E N 0.602 120.077 120.200 -1.209 0.000 2.112 396 E HA -0.185 4.147 4.350 -0.030 0.000 0.190 396 E C 2.482 178.352 176.600 -1.217 0.000 0.979 396 E CA 0.644 56.083 56.400 -1.601 0.000 0.814 396 E CB -0.206 28.649 29.700 -1.408 0.000 0.762 396 E HN 0.536 nan 8.360 nan 0.000 0.460 397 R N 0.570 120.494 120.500 -0.960 0.000 2.117 397 R HA -0.210 4.112 4.340 -0.030 0.000 0.243 397 R C 2.142 178.284 176.300 -0.265 0.000 1.143 397 R CA 1.950 57.737 56.100 -0.522 0.000 0.968 397 R CB -0.073 30.067 30.300 -0.266 0.000 0.863 397 R HN 0.276 nan 8.270 nan 0.000 0.444 398 Q N -0.569 119.162 119.800 -0.115 0.000 2.291 398 Q HA -0.146 4.176 4.340 -0.030 0.000 0.206 398 Q C 0.850 176.947 176.000 0.162 0.000 0.976 398 Q CA 1.346 57.220 55.803 0.119 0.000 0.875 398 Q CB 0.025 28.987 28.738 0.374 0.000 0.927 398 Q HN 0.664 nan 8.270 nan 0.000 0.450 399 W N -1.095 120.127 121.300 -0.129 0.000 2.818 399 W HA 0.391 5.032 4.660 -0.032 0.000 0.403 399 W C -0.801 175.641 176.519 -0.128 0.000 0.991 399 W CA -0.520 56.734 57.345 -0.150 0.000 1.925 399 W CB -0.308 29.004 29.460 -0.247 0.000 1.166 399 W HN -0.305 nan 8.180 nan 0.000 0.605 400 T N 3.329 117.711 114.554 -0.286 0.000 2.762 400 T HA 0.216 4.548 4.350 -0.030 0.000 0.303 400 T C 0.866 175.528 174.700 -0.064 0.000 0.977 400 T CA 0.242 62.195 62.100 -0.244 0.000 0.961 400 T CB 1.388 70.079 68.868 -0.293 0.000 0.944 400 T HN 0.130 nan 8.240 nan 0.000 0.481 401 T N 2.535 117.091 114.554 0.003 0.000 2.802 401 T HA 0.157 4.489 4.350 -0.030 0.000 0.305 401 T C -1.660 173.065 174.700 0.041 0.000 1.053 401 T CA -1.417 60.705 62.100 0.036 0.000 1.058 401 T CB 0.412 69.316 68.868 0.059 0.000 0.988 401 T HN 0.110 nan 8.240 nan 0.000 0.539 402 P HA -0.050 nan 4.420 nan 0.000 0.216 402 P C 1.280 178.620 177.300 0.067 0.000 1.150 402 P CA 0.953 64.081 63.100 0.047 0.000 0.837 402 P CB 0.049 31.775 31.700 0.044 0.000 0.786 403 E N -0.354 119.896 120.200 0.084 0.000 2.072 403 E HA -0.111 4.221 4.350 -0.030 0.000 0.191 403 E C 2.134 178.831 176.600 0.162 0.000 0.985 403 E CA 1.510 57.980 56.400 0.116 0.000 0.801 403 E CB -1.291 28.481 29.700 0.119 0.000 0.750 403 E HN 0.132 nan 8.360 nan 0.000 0.452 404 A N 0.603 123.521 122.820 0.163 0.000 1.898 404 A HA -0.240 4.063 4.320 -0.030 0.000 0.216 404 A C 2.197 179.867 177.584 0.142 0.000 1.181 404 A CA 1.716 53.894 52.037 0.234 0.000 0.620 404 A CB -0.523 18.583 19.000 0.176 0.000 0.819 404 A HN 0.185 nan 8.150 nan 0.000 0.442 405 Q N -0.079 119.759 119.800 0.062 0.000 2.124 405 Q HA -0.027 4.296 4.340 -0.030 0.000 0.202 405 Q C 2.008 178.011 176.000 0.005 0.000 0.977 405 Q CA 1.997 57.804 55.803 0.007 0.000 0.850 405 Q CB -0.593 28.153 28.738 0.013 0.000 0.901 405 Q HN 0.565 nan 8.270 nan 0.000 0.429 406 A N -0.456 122.397 122.820 0.055 0.000 1.972 406 A HA -0.033 4.269 4.320 -0.030 0.000 0.219 406 A C 2.227 179.863 177.584 0.087 0.000 1.169 406 A CA 1.543 53.621 52.037 0.068 0.000 0.635 406 A CB -1.205 17.849 19.000 0.090 0.000 0.810 406 A HN 0.537 nan 8.150 nan 0.000 0.446 407 G N 0.059 108.933 108.800 0.125 0.000 2.404 407 G HA2 -0.146 3.796 3.960 -0.030 0.000 0.215 407 G HA3 -0.146 3.796 3.960 -0.030 0.000 0.215 407 G C 1.521 176.333 174.900 -0.146 0.000 1.174 407 G CA 1.048 46.262 45.100 0.190 0.000 0.780 407 G HN 0.464 nan 8.290 nan 0.000 0.537 408 I N 1.188 121.455 120.570 -0.506 0.000 2.163 408 I HA -0.158 3.995 4.170 -0.030 0.000 0.243 408 I C 2.242 178.220 176.117 -0.232 0.000 1.085 408 I CA 1.315 62.194 61.300 -0.703 0.000 1.347 408 I CB -0.196 37.490 38.000 -0.523 0.000 1.044 408 I HN 0.041 nan 8.210 nan 0.000 0.408 409 D N 0.357 120.694 120.400 -0.105 0.000 2.178 409 D HA -0.218 4.404 4.640 -0.030 0.000 0.201 409 D C 2.072 178.390 176.300 0.030 0.000 0.980 409 D CA 1.140 55.121 54.000 -0.031 0.000 0.842 409 D CB -0.264 40.529 40.800 -0.011 0.000 0.948 409 D HN 0.339 nan 8.370 nan 0.000 0.472 410 M N -0.630 119.033 119.600 0.105 0.000 2.117 410 M HA -0.226 4.236 4.480 -0.030 0.000 0.262 410 M C 1.684 178.125 176.300 0.235 0.000 1.065 410 M CA 1.399 56.814 55.300 0.191 0.000 1.114 410 M CB -0.112 32.673 32.600 0.309 0.000 1.361 410 M HN -0.048 nan 8.290 nan 0.000 0.408 411 Y N 0.023 120.368 120.300 0.076 0.000 2.242 411 Y HA -0.138 4.394 4.550 -0.029 0.000 0.291 411 Y C 2.398 178.266 175.900 -0.053 0.000 1.137 411 Y CA 1.254 59.440 58.100 0.144 0.000 1.181 411 Y CB -0.950 37.625 38.460 0.192 0.000 0.989 411 Y HN 0.036 nan 8.280 nan 0.000 0.527 412 V N 0.132 120.086 119.914 0.066 0.000 2.307 412 V HA -0.291 3.811 4.120 -0.030 0.000 0.245 412 V C 2.382 178.423 176.094 -0.088 0.000 1.045 412 V CA 2.162 64.448 62.300 -0.024 0.000 1.024 412 V CB -0.527 31.272 31.823 -0.040 0.000 0.651 412 V HN 0.283 nan 8.190 nan 0.000 0.449 413 K N 0.348 120.696 120.400 -0.088 0.000 2.097 413 K HA -0.122 4.180 4.320 -0.030 0.000 0.205 413 K C 1.987 178.453 176.600 -0.223 0.000 1.050 413 K CA 1.539 57.759 56.287 -0.112 0.000 0.938 413 K CB -0.484 31.977 32.500 -0.065 0.000 0.718 413 K HN 0.500 nan 8.250 nan 0.000 0.442 414 G N 0.596 109.146 108.800 -0.417 0.000 2.598 414 G HA2 -0.148 3.794 3.960 -0.030 0.000 0.215 414 G HA3 -0.148 3.794 3.960 -0.030 0.000 0.215 414 G C -0.124 174.269 174.900 -0.845 0.000 1.131 414 G CA 0.241 44.814 45.100 -0.879 0.000 0.785 414 G HN 0.394 nan 8.290 nan 0.000 0.539 415 K N -1.298 118.820 120.400 -0.469 0.000 3.071 415 K HA -0.259 4.043 4.320 -0.030 0.000 0.265 415 K C 0.611 177.124 176.600 -0.145 0.000 1.060 415 K CA 0.615 56.766 56.287 -0.226 0.000 0.767 415 K CB -1.881 30.537 32.500 -0.138 0.000 1.241 415 K HN 0.641 nan 8.250 nan 0.000 0.486 416 Y N -0.394 119.889 120.300 -0.028 0.000 2.395 416 Y HA -0.026 4.506 4.550 -0.030 0.000 0.293 416 Y C 1.401 177.313 175.900 0.020 0.000 1.123 416 Y CA -0.214 57.865 58.100 -0.034 0.000 1.227 416 Y CB 0.490 38.828 38.460 -0.202 0.000 1.012 416 Y HN -0.068 nan 8.280 nan 0.000 0.552 417 V N 3.358 123.383 119.914 0.185 0.000 2.450 417 V HA -0.119 3.983 4.120 -0.030 0.000 0.281 417 V C 0.189 176.311 176.094 0.046 0.000 1.019 417 V CA 0.225 62.605 62.300 0.135 0.000 1.062 417 V CB -0.068 31.830 31.823 0.125 0.000 0.979 417 V HN 0.246 nan 8.190 nan 0.000 0.477 418 M N 7.320 126.914 119.600 -0.009 0.000 2.217 418 M HA 0.286 4.748 4.480 -0.030 0.000 0.354 418 M C -2.169 174.108 176.300 -0.038 0.000 1.225 418 M CA -1.409 53.840 55.300 -0.084 0.000 1.137 418 M CB 0.285 32.745 32.600 -0.233 0.000 1.576 418 M HN 0.354 nan 8.290 nan 0.000 0.461 419 P HA 0.062 nan 4.420 nan 0.000 0.264 419 P C -0.052 177.269 177.300 0.034 0.000 1.193 419 P CA 0.093 63.202 63.100 0.015 0.000 0.763 419 P CB 0.432 32.148 31.700 0.027 0.000 0.810 420 G N 2.565 111.397 108.800 0.053 0.000 2.507 420 G HA2 0.311 4.253 3.960 -0.030 0.000 0.271 420 G HA3 0.311 4.253 3.960 -0.030 0.000 0.271 420 G C -0.994 174.006 174.900 0.167 0.000 1.189 420 G CA -0.631 44.524 45.100 0.092 0.000 0.859 420 G HN 0.479 nan 8.290 nan 0.000 0.542 421 F N 0.792 120.769 119.950 0.045 0.000 2.467 421 F HA 0.246 4.755 4.527 -0.029 0.000 0.362 421 F C 1.202 177.044 175.800 0.069 0.000 1.090 421 F CA -0.574 57.465 58.000 0.065 0.000 1.202 421 F CB 1.060 40.114 39.000 0.091 0.000 1.113 421 F HN 0.423 nan 8.300 nan 0.000 0.541 422 E N 4.414 124.357 120.200 -0.427 0.000 2.472 422 E HA 0.236 4.569 4.350 -0.030 0.000 0.196 422 E C 1.022 177.229 176.600 -0.654 0.000 1.033 422 E CA 0.629 56.796 56.400 -0.388 0.000 0.886 422 E CB 0.136 29.751 29.700 -0.141 0.000 0.944 422 E HN 0.943 nan 8.360 nan 0.000 0.492 423 G N 0.853 108.718 108.800 -1.557 0.000 2.712 423 G HA2 -0.160 3.782 3.960 -0.030 0.000 0.683 423 G HA3 -0.160 3.782 3.960 -0.030 0.000 0.683 423 G C -0.257 174.416 174.900 -0.378 0.000 1.320 423 G CA -0.432 44.030 45.100 -1.064 0.000 0.847 423 G HN 0.340 nan 8.290 nan 0.000 0.553 424 V N -2.705 117.142 119.914 -0.112 0.000 3.074 424 V HA 0.867 4.969 4.120 -0.030 0.000 0.314 424 V C -0.277 175.797 176.094 -0.034 0.000 1.117 424 V CA -1.430 60.886 62.300 0.027 0.000 1.014 424 V CB 2.346 34.245 31.823 0.126 0.000 1.057 424 V HN 0.892 nan 8.190 nan 0.000 0.438 425 N N 3.049 121.740 118.700 -0.014 0.000 2.678 425 N HA 0.478 5.200 4.740 -0.030 0.000 0.231 425 N C -0.545 174.949 175.510 -0.027 0.000 1.038 425 N CA -0.092 52.936 53.050 -0.036 0.000 0.932 425 N CB 1.242 39.703 38.487 -0.044 0.000 1.176 425 N HN 0.733 nan 8.380 nan 0.000 0.511 426 M N 0.434 120.008 119.600 -0.042 0.000 2.247 426 M HA 0.163 4.625 4.480 -0.030 0.000 0.326 426 M C 1.337 177.630 176.300 -0.011 0.000 1.134 426 M CA -0.351 54.931 55.300 -0.029 0.000 1.136 426 M CB 0.782 33.349 32.600 -0.056 0.000 1.454 426 M HN 0.359 nan 8.290 nan 0.000 0.467 427 T N -1.777 112.778 114.554 0.002 0.000 2.788 427 T HA 0.226 4.558 4.350 -0.030 0.000 0.280 427 T C 1.127 175.838 174.700 0.019 0.000 0.984 427 T CA -0.741 61.366 62.100 0.010 0.000 0.972 427 T CB 1.040 69.915 68.868 0.013 0.000 1.039 427 T HN 0.693 nan 8.240 nan 0.000 0.530 428 R N 0.601 121.116 120.500 0.026 0.000 2.091 428 R HA -0.136 4.186 4.340 -0.030 0.000 0.238 428 R C 1.900 178.218 176.300 0.031 0.000 1.136 428 R CA 2.013 58.134 56.100 0.034 0.000 0.959 428 R CB -0.868 29.453 30.300 0.036 0.000 0.856 428 R HN 0.830 nan 8.270 nan 0.000 0.437 429 E N 0.436 120.653 120.200 0.027 0.000 2.110 429 E HA -0.143 4.189 4.350 -0.030 0.000 0.193 429 E C 2.005 178.627 176.600 0.038 0.000 0.988 429 E CA 1.529 57.946 56.400 0.028 0.000 0.804 429 E CB -0.058 29.657 29.700 0.026 0.000 0.745 429 E HN 0.505 nan 8.360 nan 0.000 0.458 430 E N 0.214 120.436 120.200 0.037 0.000 2.047 430 E HA -0.134 4.199 4.350 -0.030 0.000 0.191 430 E C 2.132 178.771 176.600 0.065 0.000 0.987 430 E CA 0.716 57.144 56.400 0.046 0.000 0.799 430 E CB -0.058 29.659 29.700 0.027 0.000 0.752 430 E HN 0.052 nan 8.360 nan 0.000 0.449 431 R N 0.401 120.930 120.500 0.048 0.000 2.189 431 R HA -0.065 4.257 4.340 -0.030 0.000 0.223 431 R C 2.116 178.495 176.300 0.132 0.000 1.092 431 R CA 0.899 57.044 56.100 0.075 0.000 0.989 431 R CB -0.065 30.252 30.300 0.028 0.000 0.876 431 R HN 0.125 nan 8.270 nan 0.000 0.457 432 A N 0.662 123.526 122.820 0.073 0.000 1.933 432 A HA -0.143 4.159 4.320 -0.030 0.000 0.218 432 A C 1.867 179.459 177.584 0.015 0.000 1.175 432 A CA 1.131 53.189 52.037 0.035 0.000 0.628 432 A CB -0.255 18.750 19.000 0.007 0.000 0.814 432 A HN 0.224 nan 8.150 nan 0.000 0.444 433 I N -1.871 118.732 120.570 0.055 0.000 2.252 433 I HA -0.178 3.975 4.170 -0.030 0.000 0.245 433 I C 2.278 178.467 176.117 0.119 0.000 1.102 433 I CA 1.212 62.546 61.300 0.056 0.000 1.385 433 I CB -0.797 37.299 38.000 0.159 0.000 1.064 433 I HN 0.542 nan 8.210 nan 0.000 0.414 434 Y N 1.655 121.991 120.300 0.059 0.000 2.145 434 Y HA -0.294 4.238 4.550 -0.030 0.000 0.286 434 Y C 2.208 178.188 175.900 0.133 0.000 1.145 434 Y CA 1.871 60.039 58.100 0.113 0.000 1.148 434 Y CB -0.305 38.187 38.460 0.054 0.000 0.981 434 Y HN 0.185 nan 8.280 nan 0.000 0.507 435 D N 0.206 120.727 120.400 0.201 0.000 2.178 435 D HA -0.170 4.452 4.640 -0.030 0.000 0.201 435 D C 1.984 178.234 176.300 -0.084 0.000 0.980 435 D CA 1.284 55.323 54.000 0.065 0.000 0.842 435 D CB -0.228 40.617 40.800 0.075 0.000 0.948 435 D HN 0.425 nan 8.370 nan 0.000 0.472 436 K N -0.577 119.715 120.400 -0.180 0.000 2.062 436 K HA -0.111 4.191 4.320 -0.030 0.000 0.205 436 K C 1.505 177.863 176.600 -0.402 0.000 1.051 436 K CA 1.020 57.071 56.287 -0.394 0.000 0.941 436 K CB 0.133 32.214 32.500 -0.698 0.000 0.719 436 K HN 0.235 nan 8.250 nan 0.000 0.440 437 Y N -2.156 118.134 120.300 -0.017 0.000 2.607 437 Y HA -0.012 4.520 4.550 -0.030 0.000 0.276 437 Y C 2.073 177.955 175.900 -0.029 0.000 1.117 437 Y CA -0.584 57.501 58.100 -0.025 0.000 1.273 437 Y CB -0.185 38.281 38.460 0.010 0.000 1.282 437 Y HN 0.186 nan 8.280 nan 0.000 0.514 438 W N 2.004 123.221 121.300 -0.139 0.000 2.317 438 W HA -0.339 4.303 4.660 -0.030 0.000 0.318 438 W C 2.226 178.631 176.519 -0.189 0.000 1.227 438 W CA 1.931 59.131 57.345 -0.242 0.000 1.269 438 W CB -0.254 28.822 29.460 -0.641 0.000 1.155 438 W HN 0.101 nan 8.180 nan 0.000 0.484 439 A N 0.370 122.916 122.820 -0.457 0.000 1.917 439 A HA -0.348 3.955 4.320 -0.030 0.000 0.219 439 A C 1.578 178.900 177.584 -0.435 0.000 1.182 439 A CA 2.584 54.315 52.037 -0.510 0.000 0.633 439 A CB -1.382 17.469 19.000 -0.249 0.000 0.819 439 A HN 0.498 nan 8.150 nan 0.000 0.448 440 D N -0.905 119.338 120.400 -0.262 0.000 2.097 440 D HA -0.109 4.513 4.640 -0.030 0.000 0.197 440 D C 1.780 177.952 176.300 -0.214 0.000 0.984 440 D CA 1.490 55.383 54.000 -0.178 0.000 0.826 440 D CB -0.065 40.691 40.800 -0.073 0.000 0.973 440 D HN 0.140 nan 8.370 nan 0.000 0.460 441 V N 0.424 120.183 119.914 -0.258 0.000 2.295 441 V HA -0.216 3.886 4.120 -0.030 0.000 0.246 441 V C 2.617 178.444 176.094 -0.445 0.000 1.049 441 V CA 1.966 64.115 62.300 -0.251 0.000 1.024 441 V CB -0.624 31.123 31.823 -0.128 0.000 0.648 441 V HN 0.236 nan 8.190 nan 0.000 0.447 442 R N -0.252 119.675 120.500 -0.954 0.000 2.083 442 R HA -0.183 4.139 4.340 -0.030 0.000 0.237 442 R C 2.374 178.363 176.300 -0.519 0.000 1.137 442 R CA 2.198 57.690 56.100 -1.013 0.000 0.951 442 R CB -0.490 28.971 30.300 -1.397 0.000 0.851 442 R HN 0.543 nan 8.270 nan 0.000 0.434 443 T N 0.028 114.351 114.554 -0.385 0.000 2.746 443 T HA -0.198 4.134 4.350 -0.030 0.000 0.267 443 T C 1.343 175.981 174.700 -0.102 0.000 1.039 443 T CA 1.529 63.504 62.100 -0.208 0.000 1.142 443 T CB -0.464 68.305 68.868 -0.165 0.000 0.866 443 T HN 0.399 nan 8.240 nan 0.000 0.444 444 Y N 1.619 121.801 120.300 -0.197 0.000 2.181 444 Y HA -0.103 4.429 4.550 -0.030 0.000 0.288 444 Y C 2.256 178.099 175.900 -0.095 0.000 1.146 444 Y CA 1.214 59.234 58.100 -0.134 0.000 1.164 444 Y CB -0.490 37.884 38.460 -0.142 0.000 0.982 444 Y HN 0.130 nan 8.280 nan 0.000 0.515 445 M N -1.485 117.965 119.600 -0.250 0.000 2.080 445 M HA -0.266 4.196 4.480 -0.030 0.000 0.260 445 M C 2.072 178.251 176.300 -0.202 0.000 1.068 445 M CA 2.238 57.418 55.300 -0.199 0.000 1.109 445 M CB -0.769 31.678 32.600 -0.256 0.000 1.342 445 M HN 0.407 nan 8.290 nan 0.000 0.405 446 Y N 1.221 121.299 120.300 -0.371 0.000 2.181 446 Y HA -0.245 4.287 4.550 -0.030 0.000 0.288 446 Y C 2.119 177.917 175.900 -0.171 0.000 1.146 446 Y CA 1.916 59.878 58.100 -0.230 0.000 1.164 446 Y CB -0.098 38.244 38.460 -0.196 0.000 0.982 446 Y HN 0.269 nan 8.280 nan 0.000 0.515 447 E N -0.911 119.235 120.200 -0.091 0.000 2.110 447 E HA -0.219 4.113 4.350 -0.030 0.000 0.193 447 E C 2.104 178.463 176.600 -0.401 0.000 0.988 447 E CA 1.306 57.593 56.400 -0.187 0.000 0.804 447 E CB -0.134 29.483 29.700 -0.139 0.000 0.745 447 E HN 0.437 nan 8.360 nan 0.000 0.458 448 M N -0.001 119.222 119.600 -0.628 0.000 2.132 448 M HA -0.037 4.425 4.480 -0.030 0.000 0.263 448 M C 2.469 178.107 176.300 -1.104 0.000 1.065 448 M CA 1.318 56.025 55.300 -0.989 0.000 1.122 448 M CB -1.228 30.596 32.600 -1.294 0.000 1.365 448 M HN 0.208 nan 8.290 nan 0.000 0.411 449 G N -0.403 108.018 108.800 -0.632 0.000 2.440 449 G HA2 -0.276 3.666 3.960 -0.030 0.000 0.218 449 G HA3 -0.276 3.666 3.960 -0.030 0.000 0.218 449 G C 1.465 176.433 174.900 0.113 0.000 1.154 449 G CA 0.958 45.982 45.100 -0.127 0.000 0.767 449 G HN 0.565 nan 8.290 nan 0.000 0.552 450 Q N 0.093 119.786 119.800 -0.179 0.000 2.124 450 Q HA 0.030 4.352 4.340 -0.030 0.000 0.202 450 Q C 2.773 178.541 176.000 -0.386 0.000 0.977 450 Q CA 1.445 56.925 55.803 -0.538 0.000 0.850 450 Q CB -0.292 27.881 28.738 -0.942 0.000 0.901 450 Q HN 0.412 nan 8.270 nan 0.000 0.429 451 A N 0.160 122.784 122.820 -0.325 0.000 1.898 451 A HA -0.171 4.131 4.320 -0.030 0.000 0.216 451 A C 1.616 179.175 177.584 -0.042 0.000 1.181 451 A CA 1.178 53.085 52.037 -0.216 0.000 0.620 451 A CB -0.997 17.849 19.000 -0.256 0.000 0.819 451 A HN 0.612 nan 8.150 nan 0.000 0.442 452 W N -0.001 121.242 121.300 -0.095 0.000 2.355 452 W HA -0.090 4.552 4.660 -0.030 0.000 0.309 452 W C 2.348 178.804 176.519 -0.105 0.000 1.206 452 W CA 1.047 58.341 57.345 -0.086 0.000 1.284 452 W CB -1.378 28.032 29.460 -0.083 0.000 1.145 452 W HN 0.179 nan 8.180 nan 0.000 0.502 453 V N 0.769 120.767 119.914 0.139 0.000 2.295 453 V HA -0.309 3.793 4.120 -0.030 0.000 0.246 453 V C 2.206 178.093 176.094 -0.345 0.000 1.049 453 V CA 1.933 64.210 62.300 -0.037 0.000 1.024 453 V CB -0.834 31.017 31.823 0.047 0.000 0.648 453 V HN 0.081 nan 8.190 nan 0.000 0.447 454 M N -0.315 119.057 119.600 -0.379 0.000 2.630 454 M HA 0.141 4.603 4.480 -0.030 0.000 0.254 454 M C 1.592 177.850 176.300 -0.070 0.000 1.092 454 M CA 1.103 56.135 55.300 -0.446 0.000 1.087 454 M CB -0.204 32.249 32.600 -0.245 0.000 1.453 454 M HN 0.581 nan 8.290 nan 0.000 0.509 455 G N 0.753 109.548 108.800 -0.009 0.000 2.143 455 G HA2 -0.288 3.654 3.960 -0.030 0.000 0.248 455 G HA3 -0.288 3.654 3.960 -0.030 0.000 0.248 455 G C 0.747 175.686 174.900 0.064 0.000 0.991 455 G CA 0.746 45.886 45.100 0.065 0.000 0.689 455 G HN 0.535 nan 8.290 nan 0.000 0.522 456 T N -2.909 111.670 114.554 0.042 0.000 3.088 456 T HA 0.396 4.728 4.350 -0.030 0.000 0.259 456 T C 0.830 175.566 174.700 0.060 0.000 1.122 456 T CA 1.192 63.315 62.100 0.038 0.000 1.095 456 T CB 0.528 69.399 68.868 0.005 0.000 0.930 456 T HN 0.488 nan 8.240 nan 0.000 0.508 457 K N 1.152 121.618 120.400 0.110 0.000 2.464 457 K HA 0.432 4.734 4.320 -0.030 0.000 0.253 457 K C -1.865 174.893 176.600 0.263 0.000 0.933 457 K CA -0.775 55.624 56.287 0.186 0.000 0.801 457 K CB 2.331 34.946 32.500 0.191 0.000 1.271 457 K HN 0.064 nan 8.250 nan 0.000 0.430 458 D N 1.603 122.111 120.400 0.179 0.000 2.277 458 D HA 0.091 4.713 4.640 -0.030 0.000 0.249 458 D C 1.041 177.329 176.300 -0.020 0.000 1.134 458 D CA -0.290 53.746 54.000 0.061 0.000 0.863 458 D CB 1.245 42.061 40.800 0.026 0.000 1.143 458 D HN 0.162 nan 8.370 nan 0.000 0.458 459 V N 3.763 123.477 119.914 -0.333 0.000 2.233 459 V HA -0.256 3.846 4.120 -0.030 0.000 0.247 459 V C 1.617 177.505 176.094 -0.343 0.000 1.050 459 V CA 1.823 63.660 62.300 -0.771 0.000 1.010 459 V CB -0.460 30.817 31.823 -0.909 0.000 0.637 459 V HN 0.686 nan 8.190 nan 0.000 0.444 460 D N -0.080 120.171 120.400 -0.248 0.000 2.097 460 D HA -0.144 4.478 4.640 -0.030 0.000 0.195 460 D C 2.258 178.569 176.300 0.018 0.000 0.989 460 D CA 1.260 55.183 54.000 -0.128 0.000 0.827 460 D CB -0.264 40.447 40.800 -0.148 0.000 0.966 460 D HN 0.440 nan 8.370 nan 0.000 0.456 461 K N -0.400 120.015 120.400 0.024 0.000 2.362 461 K HA -0.034 4.268 4.320 -0.030 0.000 0.200 461 K C 1.524 178.213 176.600 0.149 0.000 1.046 461 K CA 1.250 57.583 56.287 0.077 0.000 0.952 461 K CB 0.108 32.642 32.500 0.058 0.000 0.753 461 K HN 0.232 nan 8.250 nan 0.000 0.466 462 T N -3.437 111.247 114.554 0.217 0.000 3.040 462 T HA 0.016 4.348 4.350 -0.030 0.000 0.266 462 T C 1.085 176.040 174.700 0.425 0.000 1.005 462 T CA -0.734 61.557 62.100 0.320 0.000 0.906 462 T CB -0.141 68.980 68.868 0.420 0.000 1.082 462 T HN 0.331 nan 8.240 nan 0.000 0.531 463 W N 2.571 123.971 121.300 0.166 0.000 2.355 463 W HA -0.143 4.499 4.660 -0.030 0.000 0.309 463 W C 0.687 177.389 176.519 0.304 0.000 1.206 463 W CA 1.391 58.871 57.345 0.224 0.000 1.284 463 W CB -0.052 29.439 29.460 0.052 0.000 1.145 463 W HN 0.244 nan 8.180 nan 0.000 0.502 464 D N 0.059 120.623 120.400 0.273 0.000 2.144 464 D HA -0.233 4.390 4.640 -0.030 0.000 0.199 464 D C 1.945 178.302 176.300 0.095 0.000 0.984 464 D CA 1.737 55.822 54.000 0.142 0.000 0.834 464 D CB -0.636 40.255 40.800 0.150 0.000 0.955 464 D HN 0.421 nan 8.370 nan 0.000 0.465 465 E N -0.325 119.969 120.200 0.155 0.000 2.051 465 E HA -0.236 4.096 4.350 -0.030 0.000 0.192 465 E C 2.145 178.850 176.600 0.175 0.000 0.991 465 E CA 0.736 57.226 56.400 0.150 0.000 0.799 465 E CB -0.259 29.555 29.700 0.189 0.000 0.748 465 E HN 0.423 nan 8.360 nan 0.000 0.449 466 Y N 1.052 121.410 120.300 0.096 0.000 2.145 466 Y HA -0.248 4.284 4.550 -0.030 0.000 0.286 466 Y C 2.436 178.319 175.900 -0.029 0.000 1.145 466 Y CA 1.863 60.031 58.100 0.113 0.000 1.148 466 Y CB 0.021 38.557 38.460 0.127 0.000 0.981 466 Y HN 0.075 nan 8.280 nan 0.000 0.507 467 Q N 0.587 120.261 119.800 -0.211 0.000 2.124 467 Q HA -0.170 4.152 4.340 -0.030 0.000 0.202 467 Q C 2.273 178.205 176.000 -0.114 0.000 0.977 467 Q CA 1.617 57.275 55.803 -0.241 0.000 0.850 467 Q CB -0.331 28.306 28.738 -0.167 0.000 0.901 467 Q HN 0.594 nan 8.270 nan 0.000 0.429 468 R N 0.192 120.649 120.500 -0.072 0.000 2.081 468 R HA -0.096 4.226 4.340 -0.030 0.000 0.235 468 R C 2.275 178.503 176.300 -0.120 0.000 1.131 468 R CA 0.915 56.978 56.100 -0.063 0.000 0.960 468 R CB -0.061 30.219 30.300 -0.033 0.000 0.856 468 R HN 0.359 nan 8.270 nan 0.000 0.436 469 Q N 0.630 120.325 119.800 -0.175 0.000 2.084 469 Q HA -0.110 4.212 4.340 -0.030 0.000 0.202 469 Q C 2.336 178.115 176.000 -0.369 0.000 0.978 469 Q CA 1.142 56.738 55.803 -0.345 0.000 0.844 469 Q CB -0.093 28.296 28.738 -0.582 0.000 0.898 469 Q HN 0.401 nan 8.270 nan 0.000 0.426 470 L N 0.601 121.629 121.223 -0.325 0.000 2.079 470 L HA -0.214 4.108 4.340 -0.030 0.000 0.210 470 L C 2.622 179.380 176.870 -0.187 0.000 1.081 470 L CA 1.300 55.955 54.840 -0.308 0.000 0.752 470 L CB -0.457 41.371 42.059 -0.384 0.000 0.896 470 L HN 0.197 nan 8.230 nan 0.000 0.433 471 K N 1.002 121.381 120.400 -0.035 0.000 2.025 471 K HA -0.176 4.126 4.320 -0.030 0.000 0.207 471 K C 2.042 178.581 176.600 -0.102 0.000 1.049 471 K CA 1.379 57.697 56.287 0.053 0.000 0.933 471 K CB -0.084 32.451 32.500 0.059 0.000 0.714 471 K HN 0.266 nan 8.250 nan 0.000 0.438 472 L N -0.892 120.245 121.223 -0.144 0.000 2.465 472 L HA 0.073 4.395 4.340 -0.030 0.000 0.224 472 L C 1.563 178.291 176.870 -0.237 0.000 1.145 472 L CA 1.137 55.875 54.840 -0.169 0.000 0.834 472 L CB -0.190 41.785 42.059 -0.139 0.000 0.944 472 L HN -0.027 nan 8.230 nan 0.000 0.451 473 R N 0.376 120.708 120.500 -0.282 0.000 2.334 473 R HA 0.331 4.653 4.340 -0.030 0.000 0.216 473 R C 1.195 177.217 176.300 -0.463 0.000 0.905 473 R CA 0.519 56.442 56.100 -0.294 0.000 1.064 473 R CB 0.214 30.348 30.300 -0.275 0.000 1.046 473 R HN 0.590 nan 8.270 nan 0.000 0.508 474 G N 1.143 109.614 108.800 -0.548 0.000 2.141 474 G HA2 -0.276 3.667 3.960 -0.030 0.000 0.242 474 G HA3 -0.276 3.667 3.960 -0.030 0.000 0.242 474 G C 0.604 175.333 174.900 -0.284 0.000 0.982 474 G CA 0.248 44.914 45.100 -0.723 0.000 0.662 474 G HN 0.296 nan 8.290 nan 0.000 0.527 475 L N -0.318 120.771 121.223 -0.223 0.000 2.042 475 L HA 0.075 4.397 4.340 -0.030 0.000 0.210 475 L C 2.483 179.215 176.870 -0.231 0.000 1.076 475 L CA 2.648 57.368 54.840 -0.200 0.000 0.749 475 L CB -0.565 41.257 42.059 -0.396 0.000 0.893 475 L HN 0.397 nan 8.230 nan 0.000 0.432 476 Y N -0.704 119.584 120.300 -0.020 0.000 2.352 476 Y HA -0.201 4.331 4.550 -0.029 0.000 0.292 476 Y C 2.760 178.662 175.900 0.004 0.000 1.136 476 Y CA 1.420 59.520 58.100 -0.001 0.000 1.227 476 Y CB -0.219 38.227 38.460 -0.025 0.000 0.991 476 Y HN 0.419 nan 8.280 nan 0.000 0.545 477 Q N -0.003 119.851 119.800 0.090 0.000 2.123 477 Q HA -0.119 4.203 4.340 -0.030 0.000 0.199 477 Q C 2.059 178.123 176.000 0.107 0.000 0.966 477 Q CA 1.306 57.162 55.803 0.088 0.000 0.845 477 Q CB -0.041 28.737 28.738 0.067 0.000 0.907 477 Q HN 0.339 nan 8.270 nan 0.000 0.439 478 V N 1.133 121.114 119.914 0.112 0.000 2.343 478 V HA -0.277 3.825 4.120 -0.030 0.000 0.247 478 V C 2.313 178.415 176.094 0.014 0.000 1.051 478 V CA 1.502 63.872 62.300 0.116 0.000 1.036 478 V CB -0.489 31.433 31.823 0.165 0.000 0.654 478 V HN 0.408 nan 8.190 nan 0.000 0.451 479 L N -0.414 120.823 121.223 0.022 0.000 2.083 479 L HA -0.249 4.073 4.340 -0.030 0.000 0.209 479 L C 2.659 179.530 176.870 0.002 0.000 1.083 479 L CA 1.853 56.688 54.840 -0.007 0.000 0.752 479 L CB -0.532 41.577 42.059 0.084 0.000 0.899 479 L HN 0.420 nan 8.230 nan 0.000 0.433 480 Q N -0.414 119.416 119.800 0.050 0.000 2.084 480 Q HA -0.235 4.087 4.340 -0.030 0.000 0.202 480 Q C 2.373 178.393 176.000 0.034 0.000 0.978 480 Q CA 1.452 57.284 55.803 0.049 0.000 0.844 480 Q CB 0.097 28.874 28.738 0.065 0.000 0.898 480 Q HN 0.390 nan 8.270 nan 0.000 0.426 481 M N -0.315 119.307 119.600 0.036 0.000 2.117 481 M HA -0.175 4.287 4.480 -0.030 0.000 0.262 481 M C 2.147 178.449 176.300 0.002 0.000 1.065 481 M CA 1.541 56.859 55.300 0.031 0.000 1.114 481 M CB -0.836 31.796 32.600 0.052 0.000 1.361 481 M HN 0.361 nan 8.290 nan 0.000 0.408 482 M N -0.690 118.882 119.600 -0.047 0.000 2.229 482 M HA -0.208 4.255 4.480 -0.030 0.000 0.264 482 M C 2.191 178.497 176.300 0.010 0.000 1.063 482 M CA 1.387 56.643 55.300 -0.074 0.000 1.114 482 M CB -0.436 32.019 32.600 -0.243 0.000 1.387 482 M HN 0.191 nan 8.290 nan 0.000 0.420 483 Q N 0.857 120.661 119.800 0.005 0.000 2.119 483 Q HA -0.170 4.152 4.340 -0.030 0.000 0.201 483 Q C 1.786 177.854 176.000 0.113 0.000 0.972 483 Q CA 1.817 57.650 55.803 0.050 0.000 0.847 483 Q CB -0.109 28.639 28.738 0.018 0.000 0.903 483 Q HN 0.519 nan 8.270 nan 0.000 0.433 484 Q N -0.750 119.095 119.800 0.074 0.000 2.084 484 Q HA -0.104 4.219 4.340 -0.030 0.000 0.202 484 Q C 2.048 178.095 176.000 0.079 0.000 0.978 484 Q CA 1.425 57.270 55.803 0.070 0.000 0.844 484 Q CB -0.280 28.486 28.738 0.047 0.000 0.898 484 Q HN 0.496 nan 8.270 nan 0.000 0.426 485 A N 0.239 123.105 122.820 0.077 0.000 1.902 485 A HA -0.225 4.078 4.320 -0.030 0.000 0.217 485 A C 1.915 179.576 177.584 0.128 0.000 1.181 485 A CA 1.361 53.441 52.037 0.072 0.000 0.623 485 A CB -0.906 18.122 19.000 0.046 0.000 0.818 485 A HN 0.509 nan 8.150 nan 0.000 0.443 486 Y N 1.234 121.576 120.300 0.070 0.000 2.128 486 Y HA -0.251 4.281 4.550 -0.030 0.000 0.284 486 Y C 1.880 177.895 175.900 0.192 0.000 1.154 486 Y CA 2.196 60.379 58.100 0.139 0.000 1.149 486 Y CB -0.214 38.261 38.460 0.026 0.000 0.976 486 Y HN 0.357 nan 8.280 nan 0.000 0.505 487 D N -0.225 120.297 120.400 0.204 0.000 2.144 487 D HA -0.156 4.466 4.640 -0.030 0.000 0.199 487 D C 2.243 178.557 176.300 0.022 0.000 0.984 487 D CA 1.295 55.363 54.000 0.114 0.000 0.834 487 D CB -0.301 40.576 40.800 0.128 0.000 0.955 487 D HN 0.389 nan 8.370 nan 0.000 0.465 488 R N 0.179 120.688 120.500 0.016 0.000 2.120 488 R HA -0.121 4.201 4.340 -0.030 0.000 0.234 488 R C 2.255 178.509 176.300 -0.077 0.000 1.123 488 R CA 1.036 57.124 56.100 -0.021 0.000 0.975 488 R CB -0.105 30.186 30.300 -0.015 0.000 0.866 488 R HN 0.317 nan 8.270 nan 0.000 0.446 489 Q N -0.699 119.035 119.800 -0.111 0.000 2.165 489 Q HA -0.098 4.224 4.340 -0.030 0.000 0.197 489 Q C 0.998 176.733 176.000 -0.443 0.000 0.952 489 Q CA 1.156 56.793 55.803 -0.277 0.000 0.848 489 Q CB 0.267 28.813 28.738 -0.319 0.000 0.931 489 Q HN 0.333 nan 8.270 nan 0.000 0.470 490 Y N -0.085 119.982 120.300 -0.389 0.000 2.522 490 Y HA 0.280 4.812 4.550 -0.030 0.000 0.277 490 Y C 0.592 176.379 175.900 -0.189 0.000 1.104 490 Y CA -0.000 57.887 58.100 -0.354 0.000 1.260 490 Y CB 0.621 38.689 38.460 -0.652 0.000 1.151 490 Y HN -0.127 nan 8.280 nan 0.000 0.539 491 K N 0.752 121.154 120.400 0.004 0.000 2.393 491 K HA 0.309 4.611 4.320 -0.030 0.000 0.241 491 K C -0.271 176.333 176.600 0.007 0.000 1.055 491 K CA -0.591 55.717 56.287 0.035 0.000 0.951 491 K CB 0.595 33.143 32.500 0.081 0.000 1.285 491 K HN 0.191 nan 8.250 nan 0.000 0.500 492 N N 0.000 118.710 118.700 0.017 0.000 1.763 492 N HA 0.000 4.722 4.740 -0.030 0.000 0.220 492 N CA 0.000 53.054 53.050 0.006 0.000 0.885 492 N CB 0.000 38.493 38.487 0.009 0.000 1.341 492 N HN 0.000 nan 8.380 nan 0.000 0.667