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 3pkp_1_L DATA FIRST_RESID 2 DATA SEQUENCE KTRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VSPSPDGLAQ AFIIGEEFIG DATA SEQUENCE HDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DQKGTAVSLE EKPLQPKSNY AVTGLYFYDN SVVEMAKNLK XXXXXELEIT DATA SEQUENCE DINRIYMEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK NFINAQQVIE LAGPLSKNDY GKYLLKMVK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 T N -0.777 113.770 114.554 -0.012 0.000 2.909 3 T HA 0.537 4.887 4.350 0.001 0.000 0.299 3 T C -0.703 173.987 174.700 -0.016 0.000 1.073 3 T CA -1.238 60.849 62.100 -0.021 0.000 0.999 3 T CB 1.339 70.180 68.868 -0.045 0.000 1.098 3 T HN 0.590 nan 8.240 nan 0.000 0.477 4 R N 1.841 122.342 120.500 0.002 0.000 2.267 4 R HA 0.483 4.824 4.340 0.001 0.000 0.319 4 R C -0.161 176.152 176.300 0.023 0.000 1.067 4 R CA -0.502 55.617 56.100 0.032 0.000 0.936 4 R CB 0.706 31.041 30.300 0.058 0.000 1.006 4 R HN 0.532 nan 8.270 nan 0.000 0.452 5 K N 0.984 121.403 120.400 0.031 0.000 2.328 5 K HA 0.587 4.907 4.320 0.001 0.000 0.246 5 K C -0.274 176.410 176.600 0.140 0.000 0.955 5 K CA -0.821 55.508 56.287 0.070 0.000 0.817 5 K CB 2.541 34.965 32.500 -0.126 0.000 1.208 5 K HN 0.708 nan 8.250 nan 0.000 0.432 6 G N 1.260 110.196 108.800 0.227 0.000 2.642 6 G HA2 0.727 4.687 3.960 0.001 0.000 0.293 6 G HA3 0.727 4.687 3.960 0.001 0.000 0.293 6 G C -1.282 173.675 174.900 0.095 0.000 1.341 6 G CA -0.629 44.537 45.100 0.111 0.000 0.916 6 G HN 0.449 nan 8.290 nan 0.000 0.474 7 I N 0.767 121.327 120.570 -0.015 0.000 2.533 7 I HA 0.379 4.549 4.170 0.001 0.000 0.290 7 I C -0.680 175.354 176.117 -0.138 0.000 1.056 7 I CA -0.669 60.544 61.300 -0.146 0.000 1.057 7 I CB 2.364 40.263 38.000 -0.169 0.000 1.240 7 I HN 0.198 nan 8.210 nan 0.000 0.423 8 I N 6.753 127.218 120.570 -0.176 0.000 2.339 8 I HA 0.324 4.495 4.170 0.001 0.000 0.290 8 I C -0.349 175.674 176.117 -0.158 0.000 0.994 8 I CA -0.636 60.586 61.300 -0.130 0.000 1.191 8 I CB 1.380 39.307 38.000 -0.121 0.000 1.343 8 I HN 0.308 nan 8.210 nan 0.000 0.458 9 L N 6.605 127.764 121.223 -0.107 0.000 2.295 9 L HA 0.361 4.702 4.340 0.001 0.000 0.288 9 L C 0.751 177.571 176.870 -0.084 0.000 1.079 9 L CA -0.002 54.776 54.840 -0.103 0.000 0.830 9 L CB 0.814 42.830 42.059 -0.072 0.000 1.200 9 L HN 0.764 nan 8.230 nan 0.000 0.438 10 A N 2.888 125.623 122.820 -0.141 0.000 2.705 10 A HA 0.592 4.913 4.320 0.001 0.000 0.294 10 A C 0.571 178.109 177.584 -0.077 0.000 1.039 10 A CA 0.067 52.001 52.037 -0.172 0.000 1.005 10 A CB 0.291 19.003 19.000 -0.480 0.000 1.192 10 A HN 0.728 nan 8.150 nan 0.000 0.513 11 G N -0.832 107.960 108.800 -0.013 0.000 3.194 11 G HA2 0.717 4.678 3.960 0.001 0.000 0.160 11 G HA3 0.717 4.678 3.960 0.001 0.000 0.160 11 G C 0.634 175.567 174.900 0.056 0.000 1.267 11 G CA -0.199 44.931 45.100 0.050 0.000 0.962 11 G HN 1.756 nan 8.290 nan 0.000 0.612 12 G N -1.799 107.027 108.800 0.043 0.000 2.757 12 G HA2 0.072 4.033 3.960 0.001 0.000 0.638 12 G HA3 0.072 4.033 3.960 0.001 0.000 0.638 12 G C 0.640 175.565 174.900 0.043 0.000 1.344 12 G CA 0.455 45.574 45.100 0.031 0.000 0.855 12 G HN 1.221 nan 8.290 nan 0.000 0.537 13 S N -0.311 115.399 115.700 0.017 0.000 2.497 13 S HA 0.394 4.864 4.470 0.001 0.000 0.221 13 S C 2.044 176.622 174.600 -0.037 0.000 1.037 13 S CA 1.509 59.725 58.200 0.025 0.000 0.920 13 S CB 0.230 63.441 63.200 0.018 0.000 0.800 13 S HN 2.628 nan 8.310 nan 0.000 0.505 14 G N 2.466 111.209 108.800 -0.096 0.000 2.249 14 G HA2 -0.345 3.616 3.960 0.001 0.000 0.273 14 G HA3 -0.345 3.616 3.960 0.001 0.000 0.273 14 G C 0.914 175.576 174.900 -0.397 0.000 1.036 14 G CA 1.092 46.098 45.100 -0.156 0.000 0.824 14 G HN 0.656 nan 8.290 nan 0.000 0.504 15 T N -2.303 111.906 114.554 -0.574 0.000 2.822 15 T HA -0.156 4.194 4.350 0.001 0.000 0.270 15 T C 2.084 176.361 174.700 -0.705 0.000 1.064 15 T CA 1.682 63.128 62.100 -1.091 0.000 1.131 15 T CB -0.220 68.292 68.868 -0.594 0.000 0.858 15 T HN 0.552 nan 8.240 nan 0.000 0.483 16 R N 0.110 120.376 120.500 -0.391 0.000 2.235 16 R HA 0.276 4.616 4.340 0.001 0.000 0.213 16 R C 1.912 178.010 176.300 -0.337 0.000 1.059 16 R CA 0.641 56.576 56.100 -0.274 0.000 0.997 16 R CB -0.247 29.925 30.300 -0.214 0.000 0.884 16 R HN 0.426 nan 8.270 nan 0.000 0.462 17 L N 0.032 121.046 121.223 -0.349 0.000 2.640 17 L HA 0.146 4.487 4.340 0.001 0.000 0.230 17 L C -0.219 176.702 176.870 0.086 0.000 1.123 17 L CA -0.496 54.132 54.840 -0.353 0.000 0.900 17 L CB 0.157 42.093 42.059 -0.206 0.000 1.146 17 L HN 0.043 nan 8.230 nan 0.000 0.484 18 Y N 1.699 122.022 120.300 0.039 0.000 2.805 18 Y HA -0.005 4.545 4.550 0.001 0.000 0.337 18 Y C -1.097 174.916 175.900 0.188 0.000 1.252 18 Y CA -2.288 55.868 58.100 0.093 0.000 1.515 18 Y CB -0.241 38.251 38.460 0.055 0.000 1.305 18 Y HN 0.041 nan 8.280 nan 0.000 0.600 19 P HA 0.003 nan 4.420 nan 0.000 0.261 19 P C 1.018 178.410 177.300 0.153 0.000 1.268 19 P CA 0.520 63.713 63.100 0.156 0.000 0.833 19 P CB 0.093 31.818 31.700 0.041 0.000 1.231 20 V N -1.261 118.784 119.914 0.219 0.000 2.970 20 V HA -0.030 4.091 4.120 0.001 0.000 0.260 20 V C 1.526 177.706 176.094 0.143 0.000 1.100 20 V CA 2.079 64.471 62.300 0.153 0.000 1.122 20 V CB -1.980 29.940 31.823 0.161 0.000 0.721 20 V HN 0.182 nan 8.190 nan 0.000 0.483 21 T N -3.867 110.820 114.554 0.222 0.000 3.145 21 T HA 0.336 4.686 4.350 0.001 0.000 0.255 21 T C 1.405 176.245 174.700 0.233 0.000 1.039 21 T CA 0.241 62.464 62.100 0.206 0.000 0.928 21 T CB 0.109 69.091 68.868 0.189 0.000 1.029 21 T HN 0.371 nan 8.240 nan 0.000 0.554 22 M N 1.015 120.690 119.600 0.126 0.000 2.175 22 M HA 0.142 4.623 4.480 0.001 0.000 0.264 22 M C 2.204 178.499 176.300 -0.009 0.000 1.063 22 M CA 1.671 56.944 55.300 -0.045 0.000 1.119 22 M CB -0.050 32.431 32.600 -0.199 0.000 1.377 22 M HN 0.515 nan 8.290 nan 0.000 0.415 23 A N -0.880 121.944 122.820 0.006 0.000 2.585 23 A HA 0.422 4.742 4.320 0.001 0.000 0.266 23 A C -0.002 177.581 177.584 -0.000 0.000 1.178 23 A CA -0.251 51.784 52.037 -0.003 0.000 0.966 23 A CB 0.689 19.677 19.000 -0.019 0.000 1.170 23 A HN 0.154 nan 8.150 nan 0.000 0.558 24 V N 0.751 120.677 119.914 0.020 0.000 2.525 24 V HA 0.388 4.508 4.120 0.001 0.000 0.299 24 V C 0.435 176.548 176.094 0.033 0.000 1.034 24 V CA -0.745 61.557 62.300 0.004 0.000 0.863 24 V CB 1.455 33.280 31.823 0.003 0.000 0.999 24 V HN 0.344 nan 8.190 nan 0.000 0.423 25 S N 3.468 119.178 115.700 0.016 0.000 2.558 25 S HA 0.006 4.476 4.470 0.001 0.000 0.293 25 S C 1.426 176.085 174.600 0.097 0.000 1.292 25 S CA 0.354 58.604 58.200 0.083 0.000 1.063 25 S CB 0.422 63.697 63.200 0.126 0.000 0.831 25 S HN 0.886 nan 8.310 nan 0.000 0.499 26 K N 3.280 123.747 120.400 0.112 0.000 2.089 26 K HA -0.223 4.097 4.320 0.001 0.000 0.210 26 K C 1.599 178.277 176.600 0.130 0.000 1.048 26 K CA 2.119 58.460 56.287 0.090 0.000 0.926 26 K CB -0.206 32.328 32.500 0.057 0.000 0.714 26 K HN 0.671 nan 8.250 nan 0.000 0.448 27 Q N 0.032 119.970 119.800 0.229 0.000 2.482 27 Q HA 0.101 4.442 4.340 0.001 0.000 0.209 27 Q C 1.032 177.242 176.000 0.351 0.000 0.961 27 Q CA 0.501 56.495 55.803 0.317 0.000 0.945 27 Q CB 0.311 29.285 28.738 0.394 0.000 1.012 27 Q HN 0.369 nan 8.270 nan 0.000 0.515 28 L N -0.788 120.536 121.223 0.168 0.000 2.766 28 L HA 0.239 4.579 4.340 0.001 0.000 0.242 28 L C -0.087 176.796 176.870 0.021 0.000 1.136 28 L CA -0.217 54.640 54.840 0.028 0.000 0.933 28 L CB 0.396 42.347 42.059 -0.180 0.000 1.241 28 L HN 0.144 nan 8.230 nan 0.000 0.522 29 L N 2.215 123.468 121.223 0.051 0.000 2.461 29 L HA 0.155 4.496 4.340 0.001 0.000 0.272 29 L C -1.957 174.938 176.870 0.041 0.000 1.197 29 L CA -1.574 53.287 54.840 0.036 0.000 0.836 29 L CB 0.041 42.126 42.059 0.042 0.000 1.105 29 L HN -0.162 nan 8.230 nan 0.000 0.477 30 P HA 0.147 nan 4.420 nan 0.000 0.281 30 P C -0.856 176.479 177.300 0.059 0.000 1.252 30 P CA -0.218 62.901 63.100 0.032 0.000 0.778 30 P CB 0.964 32.665 31.700 0.001 0.000 0.895 31 I N 6.008 126.640 120.570 0.103 0.000 2.307 31 I HA 0.093 4.263 4.170 0.001 0.000 0.287 31 I C 1.204 177.453 176.117 0.221 0.000 1.054 31 I CA -0.248 61.091 61.300 0.064 0.000 1.218 31 I CB -1.117 36.761 38.000 -0.203 0.000 1.398 31 I HN 0.536 nan 8.210 nan 0.000 0.475 32 Y N 6.005 126.320 120.300 0.026 0.000 2.819 32 Y HA -0.441 4.110 4.550 0.001 0.000 0.471 32 Y C 1.043 176.976 175.900 0.054 0.000 1.144 32 Y CA 2.157 60.277 58.100 0.033 0.000 2.720 32 Y CB -0.862 37.614 38.460 0.026 0.000 1.169 32 Y HN 0.712 nan 8.280 nan 0.000 0.619 33 D N 1.644 121.826 120.400 -0.363 0.000 2.462 33 D HA 0.249 4.889 4.640 0.001 0.000 0.221 33 D C -0.425 175.831 176.300 -0.074 0.000 1.173 33 D CA 0.154 53.933 54.000 -0.368 0.000 0.831 33 D CB 0.014 40.507 40.800 -0.511 0.000 1.001 33 D HN 0.503 nan 8.370 nan 0.000 0.499 34 K N 0.467 120.874 120.400 0.012 0.000 2.426 34 K HA 0.510 4.830 4.320 0.001 0.000 0.251 34 K C -2.973 173.570 176.600 -0.096 0.000 0.941 34 K CA -2.224 53.981 56.287 -0.137 0.000 0.808 34 K CB 2.218 34.661 32.500 -0.094 0.000 1.265 34 K HN -0.224 nan 8.250 nan 0.000 0.432 35 P HA -0.040 nan 4.420 nan 0.000 0.266 35 P C 0.567 177.975 177.300 0.180 0.000 1.195 35 P CA 0.044 63.093 63.100 -0.084 0.000 0.768 35 P CB 0.496 32.121 31.700 -0.126 0.000 0.838 36 M N 3.665 123.408 119.600 0.239 0.000 2.103 36 M HA -0.234 4.247 4.480 0.001 0.000 0.255 36 M C 1.658 178.239 176.300 0.468 0.000 1.074 36 M CA 2.045 57.541 55.300 0.327 0.000 1.090 36 M CB -0.491 32.221 32.600 0.187 0.000 1.325 36 M HN 0.333 nan 8.290 nan 0.000 0.403 37 I N -0.339 120.481 120.570 0.416 0.000 2.700 37 I HA -0.300 3.871 4.170 0.001 0.000 0.261 37 I C 1.432 177.820 176.117 0.450 0.000 1.219 37 I CA 0.937 62.482 61.300 0.408 0.000 1.463 37 I CB -0.190 38.063 38.000 0.423 0.000 1.092 37 I HN 0.326 nan 8.210 nan 0.000 0.452 38 Y N 0.305 120.729 120.300 0.207 0.000 2.256 38 Y HA -0.280 4.271 4.550 0.001 0.000 0.288 38 Y C 2.111 177.969 175.900 -0.070 0.000 1.155 38 Y CA 1.414 59.526 58.100 0.020 0.000 1.203 38 Y CB -1.116 37.261 38.460 -0.140 0.000 0.980 38 Y HN 0.267 nan 8.280 nan 0.000 0.530 39 Y N -0.213 120.255 120.300 0.281 0.000 2.130 39 Y HA -0.108 4.442 4.550 0.001 0.000 0.287 39 Y C 0.006 176.029 175.900 0.205 0.000 1.124 39 Y CA 1.169 59.399 58.100 0.217 0.000 1.118 39 Y CB -2.103 36.474 38.460 0.195 0.000 0.994 39 Y HN 0.031 nan 8.280 nan 0.000 0.497 40 P HA -0.176 nan 4.420 nan 0.000 0.218 40 P C 1.779 179.177 177.300 0.162 0.000 1.148 40 P CA 1.293 64.556 63.100 0.271 0.000 0.822 40 P CB 0.009 31.846 31.700 0.228 0.000 0.784 41 L N 0.170 121.477 121.223 0.139 0.000 2.056 41 L HA -0.059 4.281 4.340 0.001 0.000 0.207 41 L C 2.350 179.239 176.870 0.031 0.000 1.078 41 L CA 1.982 56.867 54.840 0.075 0.000 0.749 41 L CB -1.506 40.602 42.059 0.082 0.000 0.901 41 L HN -0.160 nan 8.230 nan 0.000 0.433 42 S N -0.788 114.910 115.700 -0.003 0.000 2.370 42 S HA -0.210 4.261 4.470 0.001 0.000 0.226 42 S C 1.809 176.427 174.600 0.030 0.000 1.033 42 S CA 1.796 59.977 58.200 -0.033 0.000 1.011 42 S CB -0.691 62.474 63.200 -0.058 0.000 0.852 42 S HN 0.613 nan 8.310 nan 0.000 0.457 43 T N 3.026 117.630 114.554 0.084 0.000 2.720 43 T HA -0.043 4.308 4.350 0.001 0.000 0.268 43 T C 1.726 176.438 174.700 0.021 0.000 1.037 43 T CA 1.130 63.269 62.100 0.064 0.000 1.144 43 T CB -0.498 68.427 68.868 0.095 0.000 0.864 43 T HN 0.276 nan 8.240 nan 0.000 0.444 44 L N 0.061 121.299 121.223 0.025 0.000 2.046 44 L HA -0.078 4.262 4.340 0.001 0.000 0.208 44 L C 2.687 179.606 176.870 0.081 0.000 1.077 44 L CA 1.307 56.165 54.840 0.030 0.000 0.747 44 L CB -0.594 41.476 42.059 0.019 0.000 0.896 44 L HN 0.327 nan 8.230 nan 0.000 0.432 45 M N -0.456 119.199 119.600 0.092 0.000 2.117 45 M HA -0.211 4.270 4.480 0.001 0.000 0.262 45 M C 2.218 178.596 176.300 0.130 0.000 1.065 45 M CA 1.689 57.088 55.300 0.165 0.000 1.114 45 M CB -0.347 32.326 32.600 0.123 0.000 1.361 45 M HN 0.222 nan 8.290 nan 0.000 0.408 46 L N -0.340 120.914 121.223 0.052 0.000 2.265 46 L HA -0.102 4.238 4.340 0.001 0.000 0.215 46 L C 2.278 179.181 176.870 0.055 0.000 1.117 46 L CA 0.514 55.367 54.840 0.022 0.000 0.782 46 L CB -0.662 41.399 42.059 0.003 0.000 0.914 46 L HN 0.273 nan 8.230 nan 0.000 0.441 47 A N -0.504 122.370 122.820 0.091 0.000 2.307 47 A HA 0.371 4.691 4.320 0.001 0.000 0.218 47 A C 1.677 179.343 177.584 0.137 0.000 1.228 47 A CA 0.565 52.673 52.037 0.118 0.000 0.857 47 A CB -0.324 18.795 19.000 0.198 0.000 0.897 47 A HN 0.473 nan 8.150 nan 0.000 0.495 48 G N -0.480 108.420 108.800 0.167 0.000 2.148 48 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 48 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 48 G C 0.094 175.080 174.900 0.143 0.000 0.981 48 G CA 0.310 45.534 45.100 0.207 0.000 0.670 48 G HN 0.509 nan 8.290 nan 0.000 0.528 49 I N 0.487 121.138 120.570 0.135 0.000 2.322 49 I HA 0.267 4.438 4.170 0.001 0.000 0.292 49 I C 1.574 177.728 176.117 0.061 0.000 1.060 49 I CA -0.283 61.068 61.300 0.085 0.000 1.309 49 I CB 0.806 38.856 38.000 0.083 0.000 1.415 49 I HN 0.101 nan 8.210 nan 0.000 0.492 50 R N 2.848 123.337 120.500 -0.018 0.000 2.365 50 R HA 0.138 4.478 4.340 0.001 0.000 0.223 50 R C -0.604 175.694 176.300 -0.004 0.000 0.899 50 R CA 0.006 56.058 56.100 -0.081 0.000 1.059 50 R CB 0.266 30.392 30.300 -0.290 0.000 1.086 50 R HN 0.535 nan 8.270 nan 0.000 0.522 51 D N 0.873 121.304 120.400 0.051 0.000 2.440 51 D HA 0.377 5.017 4.640 0.001 0.000 0.239 51 D C -0.782 175.686 176.300 0.280 0.000 1.084 51 D CA -0.060 54.023 54.000 0.140 0.000 0.843 51 D CB 1.428 42.289 40.800 0.103 0.000 1.097 51 D HN -0.034 nan 8.370 nan 0.000 0.531 52 I N 2.028 122.693 120.570 0.158 0.000 2.533 52 I HA 0.315 4.486 4.170 0.001 0.000 0.290 52 I C -1.146 174.742 176.117 -0.381 0.000 1.056 52 I CA -1.206 60.081 61.300 -0.021 0.000 1.057 52 I CB 2.133 40.105 38.000 -0.048 0.000 1.240 52 I HN 0.091 nan 8.210 nan 0.000 0.423 53 L N 7.659 128.439 121.223 -0.737 0.000 2.282 53 L HA 0.599 4.939 4.340 0.001 0.000 0.288 53 L C -0.870 175.665 176.870 -0.559 0.000 1.033 53 L CA 0.015 54.315 54.840 -0.900 0.000 0.807 53 L CB 1.048 42.267 42.059 -1.399 0.000 1.209 53 L HN 0.391 nan 8.230 nan 0.000 0.423 54 I N 6.543 126.781 120.570 -0.554 0.000 2.339 54 I HA 0.369 4.540 4.170 0.001 0.000 0.290 54 I C -0.502 175.446 176.117 -0.282 0.000 0.994 54 I CA -0.354 60.691 61.300 -0.426 0.000 1.191 54 I CB 1.301 38.998 38.000 -0.504 0.000 1.343 54 I HN 0.504 nan 8.210 nan 0.000 0.458 55 I N 5.576 126.005 120.570 -0.236 0.000 2.339 55 I HA 0.378 4.548 4.170 0.001 0.000 0.290 55 I C 0.166 176.207 176.117 -0.127 0.000 0.994 55 I CA 0.093 61.301 61.300 -0.153 0.000 1.191 55 I CB 1.646 39.551 38.000 -0.158 0.000 1.343 55 I HN 0.533 nan 8.210 nan 0.000 0.458 56 S N 3.298 118.970 115.700 -0.047 0.000 2.806 56 S HA 0.600 5.070 4.470 0.001 0.000 0.306 56 S C -0.209 174.427 174.600 0.061 0.000 1.167 56 S CA -0.504 57.700 58.200 0.007 0.000 0.847 56 S CB 1.716 64.952 63.200 0.058 0.000 1.216 56 S HN 0.705 nan 8.310 nan 0.000 0.532 57 T N 0.577 115.193 114.554 0.104 0.000 2.828 57 T HA 0.398 4.748 4.350 0.001 0.000 0.290 57 T C -2.110 172.639 174.700 0.082 0.000 1.019 57 T CA -1.019 61.130 62.100 0.083 0.000 1.031 57 T CB 0.268 69.191 68.868 0.091 0.000 1.001 57 T HN 0.339 nan 8.240 nan 0.000 0.531 58 P HA -0.131 nan 4.420 nan 0.000 0.216 58 P C 1.954 179.278 177.300 0.041 0.000 1.153 58 P CA 0.981 64.106 63.100 0.042 0.000 0.848 58 P CB -0.011 31.706 31.700 0.028 0.000 0.787 59 Q N -0.658 119.167 119.800 0.042 0.000 2.137 59 Q HA -0.106 4.234 4.340 0.001 0.000 0.198 59 Q C 0.926 176.942 176.000 0.027 0.000 0.960 59 Q CA 1.570 57.389 55.803 0.026 0.000 0.847 59 Q CB -1.051 27.700 28.738 0.021 0.000 0.915 59 Q HN 0.244 nan 8.270 nan 0.000 0.448 60 D N 0.610 121.051 120.400 0.067 0.000 2.367 60 D HA 0.051 4.691 4.640 0.001 0.000 0.207 60 D C 1.351 177.756 176.300 0.175 0.000 1.034 60 D CA 0.569 54.609 54.000 0.067 0.000 0.861 60 D CB 0.315 41.182 40.800 0.113 0.000 0.943 60 D HN 0.214 nan 8.370 nan 0.000 0.515 61 T N 1.600 116.280 114.554 0.210 0.000 2.720 61 T HA -0.099 4.251 4.350 0.001 0.000 0.268 61 T C -0.926 173.825 174.700 0.085 0.000 1.037 61 T CA 1.066 63.314 62.100 0.246 0.000 1.144 61 T CB -0.793 68.157 68.868 0.136 0.000 0.864 61 T HN 0.187 nan 8.240 nan 0.000 0.444 62 P HA 0.023 nan 4.420 nan 0.000 0.221 62 P C 1.546 178.789 177.300 -0.094 0.000 1.150 62 P CA 0.739 63.789 63.100 -0.083 0.000 0.800 62 P CB 0.041 31.703 31.700 -0.063 0.000 0.787 63 R N -1.133 119.306 120.500 -0.101 0.000 2.081 63 R HA -0.028 4.312 4.340 0.001 0.000 0.235 63 R C 2.111 178.299 176.300 -0.187 0.000 1.131 63 R CA 1.243 57.232 56.100 -0.185 0.000 0.960 63 R CB -1.609 28.521 30.300 -0.283 0.000 0.856 63 R HN 0.291 nan 8.270 nan 0.000 0.436 64 F N 1.596 121.542 119.950 -0.005 0.000 2.234 64 F HA -0.114 4.413 4.527 0.001 0.000 0.299 64 F C 2.544 178.337 175.800 -0.011 0.000 1.087 64 F CA 1.170 59.215 58.000 0.074 0.000 1.340 64 F CB -0.349 38.773 39.000 0.204 0.000 1.031 64 F HN 0.082 nan 8.300 nan 0.000 0.500 65 Q N -0.357 119.376 119.800 -0.110 0.000 2.123 65 Q HA -0.237 4.103 4.340 0.001 0.000 0.199 65 Q C 2.234 178.158 176.000 -0.127 0.000 0.966 65 Q CA 1.323 56.921 55.803 -0.342 0.000 0.845 65 Q CB -0.363 28.044 28.738 -0.551 0.000 0.907 65 Q HN 0.508 nan 8.270 nan 0.000 0.439 66 Q N 0.625 120.366 119.800 -0.097 0.000 2.124 66 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 66 Q C 2.052 178.030 176.000 -0.036 0.000 0.977 66 Q CA 1.045 56.806 55.803 -0.071 0.000 0.850 66 Q CB 0.032 28.724 28.738 -0.077 0.000 0.901 66 Q HN 0.311 nan 8.270 nan 0.000 0.429 67 L N -0.245 120.981 121.223 0.006 0.000 2.095 67 L HA -0.033 4.307 4.340 0.001 0.000 0.204 67 L C 1.660 178.576 176.870 0.077 0.000 1.080 67 L CA 1.616 56.495 54.840 0.066 0.000 0.759 67 L CB -0.015 42.121 42.059 0.129 0.000 0.914 67 L HN 0.265 nan 8.230 nan 0.000 0.439 68 L N -1.448 119.836 121.223 0.102 0.000 2.575 68 L HA 0.430 4.770 4.340 0.001 0.000 0.228 68 L C 1.503 178.340 176.870 -0.055 0.000 1.075 68 L CA 0.213 55.077 54.840 0.040 0.000 0.867 68 L CB -0.567 41.645 42.059 0.255 0.000 1.097 68 L HN 0.443 nan 8.230 nan 0.000 0.485 69 G N 2.226 111.023 108.800 -0.004 0.000 2.566 69 G HA2 -0.406 3.554 3.960 0.001 0.000 0.280 69 G HA3 -0.406 3.554 3.960 0.001 0.000 0.280 69 G C 0.188 175.140 174.900 0.088 0.000 1.225 69 G CA 0.520 45.605 45.100 -0.025 0.000 0.966 69 G HN 0.515 nan 8.290 nan 0.000 0.560 70 D N 0.573 120.996 120.400 0.038 0.000 2.342 70 D HA 0.408 5.049 4.640 0.001 0.000 0.221 70 D C 1.784 178.099 176.300 0.025 0.000 1.101 70 D CA 1.022 55.074 54.000 0.087 0.000 0.837 70 D CB -0.309 40.526 40.800 0.058 0.000 0.938 70 D HN 2.152 nan 8.370 nan 0.000 0.508 71 G N 0.717 109.484 108.800 -0.056 0.000 2.196 71 G HA2 -0.413 3.547 3.960 0.001 0.000 0.268 71 G HA3 -0.413 3.547 3.960 0.001 0.000 0.268 71 G C 1.299 176.174 174.900 -0.041 0.000 0.975 71 G CA 1.074 46.123 45.100 -0.085 0.000 0.648 71 G HN 0.676 nan 8.290 nan 0.000 0.538 72 S N 0.432 116.106 115.700 -0.044 0.000 2.442 72 S HA -0.170 4.300 4.470 0.001 0.000 0.236 72 S C 2.095 176.693 174.600 -0.003 0.000 1.007 72 S CA 1.671 59.868 58.200 -0.005 0.000 0.965 72 S CB -0.246 62.950 63.200 -0.007 0.000 0.773 72 S HN 0.931 nan 8.310 nan 0.000 0.504 73 Q N -0.357 119.373 119.800 -0.116 0.000 2.364 73 Q HA -0.072 4.268 4.340 0.001 0.000 0.207 73 Q C 0.522 176.576 176.000 0.089 0.000 0.970 73 Q CA 0.764 56.496 55.803 -0.119 0.000 0.888 73 Q CB -0.405 28.125 28.738 -0.346 0.000 0.951 73 Q HN 0.801 nan 8.270 nan 0.000 0.469 74 W N 0.106 121.459 121.300 0.088 0.000 2.846 74 W HA 0.476 5.137 4.660 0.001 0.000 0.391 74 W C 0.712 177.349 176.519 0.197 0.000 1.011 74 W CA -0.229 57.195 57.345 0.132 0.000 1.832 74 W CB 0.229 29.750 29.460 0.101 0.000 1.151 74 W HN 0.373 nan 8.180 nan 0.000 0.582 75 G N 1.224 110.207 108.800 0.305 0.000 2.143 75 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 75 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 75 G C 0.040 174.965 174.900 0.041 0.000 0.991 75 G CA 0.383 45.584 45.100 0.168 0.000 0.689 75 G HN 0.178 nan 8.290 nan 0.000 0.522 76 L N -0.727 120.568 121.223 0.120 0.000 2.335 76 L HA 0.671 5.011 4.340 0.001 0.000 0.268 76 L C 0.330 177.223 176.870 0.037 0.000 1.016 76 L CA -1.294 53.584 54.840 0.065 0.000 0.805 76 L CB 1.263 43.418 42.059 0.161 0.000 1.311 76 L HN 0.108 nan 8.230 nan 0.000 0.456 77 N N 1.412 120.130 118.700 0.030 0.000 2.573 77 N HA 0.406 5.146 4.740 0.001 0.000 0.262 77 N C -1.589 173.934 175.510 0.022 0.000 1.029 77 N CA -0.300 52.770 53.050 0.033 0.000 0.882 77 N CB 0.788 39.298 38.487 0.039 0.000 1.204 77 N HN 0.486 nan 8.380 nan 0.000 0.519 78 L N 2.043 123.262 121.223 -0.007 0.000 2.325 78 L HA 0.503 4.843 4.340 0.001 0.000 0.279 78 L C 0.369 177.137 176.870 -0.169 0.000 1.054 78 L CA -0.594 54.164 54.840 -0.136 0.000 0.804 78 L CB 1.536 43.509 42.059 -0.143 0.000 1.200 78 L HN 0.335 nan 8.230 nan 0.000 0.436 79 Q N 1.847 121.418 119.800 -0.382 0.000 2.451 79 Q HA 0.566 4.906 4.340 0.001 0.000 0.281 79 Q C -1.814 173.883 176.000 -0.505 0.000 1.099 79 Q CA -0.843 54.810 55.803 -0.250 0.000 0.806 79 Q CB 3.105 31.765 28.738 -0.129 0.000 1.419 79 Q HN 0.390 nan 8.270 nan 0.000 0.427 80 Y N -0.081 120.162 120.300 -0.095 0.000 2.536 80 Y HA 0.647 5.198 4.550 0.001 0.000 0.347 80 Y C -0.476 175.373 175.900 -0.085 0.000 1.000 80 Y CA -0.936 57.108 58.100 -0.094 0.000 1.051 80 Y CB 2.439 40.875 38.460 -0.040 0.000 1.259 80 Y HN 0.416 nan 8.280 nan 0.000 0.468 81 K N 0.554 120.988 120.400 0.056 0.000 2.542 81 K HA 0.644 4.964 4.320 0.001 0.000 0.259 81 K C -2.076 174.531 176.600 0.011 0.000 0.932 81 K CA -0.536 55.757 56.287 0.010 0.000 0.820 81 K CB 2.007 34.475 32.500 -0.053 0.000 1.345 81 K HN 0.439 nan 8.250 nan 0.000 0.432 82 V N 2.349 122.273 119.914 0.016 0.000 2.465 82 V HA 0.337 4.457 4.120 0.001 0.000 0.279 82 V C 0.084 176.178 176.094 -0.001 0.000 1.045 82 V CA -0.587 61.724 62.300 0.018 0.000 0.938 82 V CB 1.532 33.370 31.823 0.025 0.000 0.986 82 V HN 0.809 nan 8.190 nan 0.000 0.467 83 S N 6.185 121.883 115.700 -0.003 0.000 2.531 83 S HA 0.266 4.736 4.470 0.001 0.000 0.279 83 S C -0.871 173.728 174.600 -0.002 0.000 1.305 83 S CA -0.887 57.305 58.200 -0.013 0.000 1.058 83 S CB 0.965 64.156 63.200 -0.015 0.000 0.899 83 S HN 0.746 nan 8.310 nan 0.000 0.493 84 P HA 0.132 nan 4.420 nan 0.000 0.228 84 P C 0.050 177.351 177.300 0.002 0.000 1.166 84 P CA 0.171 63.270 63.100 0.000 0.000 0.812 84 P CB 0.225 31.923 31.700 -0.002 0.000 0.857 85 S N -0.309 115.391 115.700 -0.001 0.000 2.513 85 S HA 0.524 4.994 4.470 0.001 0.000 0.299 85 S C -1.986 172.616 174.600 0.003 0.000 1.087 85 S CA -1.666 56.535 58.200 0.002 0.000 1.012 85 S CB 1.425 64.625 63.200 0.000 0.000 1.044 85 S HN -0.286 nan 8.310 nan 0.000 0.485 86 P HA 0.008 nan 4.420 nan 0.000 0.216 86 P C -0.264 177.040 177.300 0.006 0.000 1.150 86 P CA 1.431 64.538 63.100 0.011 0.000 0.843 86 P CB 0.095 31.804 31.700 0.014 0.000 0.787 87 D N -3.555 116.848 120.400 0.004 0.000 2.801 87 D HA 0.451 5.092 4.640 0.001 0.000 0.277 87 D C 0.120 176.420 176.300 -0.001 0.000 1.125 87 D CA -0.104 53.898 54.000 0.003 0.000 1.102 87 D CB 0.681 41.486 40.800 0.008 0.000 1.400 87 D HN 0.014 nan 8.370 nan 0.000 0.601 88 G N 0.605 109.406 108.800 0.002 0.000 2.734 88 G HA2 -0.186 3.775 3.960 0.001 0.000 0.277 88 G HA3 -0.186 3.775 3.960 0.001 0.000 0.277 88 G C 0.524 175.414 174.900 -0.016 0.000 1.099 88 G CA -0.200 44.901 45.100 0.001 0.000 1.218 88 G HN 0.227 nan 8.290 nan 0.000 0.554 89 L N 0.880 122.091 121.223 -0.019 0.000 2.083 89 L HA 0.120 4.460 4.340 0.001 0.000 0.209 89 L C 3.113 179.928 176.870 -0.092 0.000 1.083 89 L CA 2.973 57.780 54.840 -0.056 0.000 0.752 89 L CB -0.738 41.296 42.059 -0.042 0.000 0.899 89 L HN 0.872 nan 8.230 nan 0.000 0.433 90 A N -1.508 121.302 122.820 -0.017 0.000 2.131 90 A HA -0.261 4.059 4.320 0.001 0.000 0.220 90 A C 2.210 179.816 177.584 0.037 0.000 1.158 90 A CA 1.215 53.294 52.037 0.070 0.000 0.665 90 A CB -0.594 18.484 19.000 0.131 0.000 0.795 90 A HN 0.518 nan 8.150 nan 0.000 0.460 91 Q N -0.827 118.958 119.800 -0.025 0.000 2.443 91 Q HA -0.115 4.225 4.340 0.001 0.000 0.213 91 Q C 2.146 178.087 176.000 -0.099 0.000 0.982 91 Q CA 0.870 56.654 55.803 -0.031 0.000 0.894 91 Q CB -0.362 28.358 28.738 -0.031 0.000 0.947 91 Q HN 0.750 nan 8.270 nan 0.000 0.480 92 A N -0.119 122.551 122.820 -0.250 0.000 1.908 92 A HA -0.192 4.128 4.320 0.001 0.000 0.218 92 A C 1.538 178.902 177.584 -0.368 0.000 1.181 92 A CA 1.273 53.072 52.037 -0.396 0.000 0.627 92 A CB -0.747 17.868 19.000 -0.642 0.000 0.818 92 A HN 0.468 nan 8.150 nan 0.000 0.445 93 F N -0.413 119.503 119.950 -0.057 0.000 2.407 93 F HA 0.033 4.560 4.527 0.001 0.000 0.299 93 F C 1.998 177.782 175.800 -0.026 0.000 1.097 93 F CA 0.707 58.679 58.000 -0.046 0.000 1.422 93 F CB -0.277 38.666 39.000 -0.096 0.000 1.067 93 F HN 0.129 nan 8.300 nan 0.000 0.539 94 I N -0.097 120.538 120.570 0.110 0.000 2.277 94 I HA -0.223 3.948 4.170 0.001 0.000 0.243 94 I C 2.245 178.380 176.117 0.030 0.000 1.094 94 I CA 1.070 62.407 61.300 0.061 0.000 1.393 94 I CB -0.422 37.602 38.000 0.039 0.000 1.078 94 I HN 0.031 nan 8.210 nan 0.000 0.417 95 I N 0.988 121.556 120.570 -0.004 0.000 2.194 95 I HA -0.239 3.932 4.170 0.001 0.000 0.246 95 I C 2.070 178.189 176.117 0.004 0.000 1.093 95 I CA 1.773 63.063 61.300 -0.017 0.000 1.355 95 I CB -0.718 37.248 38.000 -0.057 0.000 1.046 95 I HN 0.291 nan 8.210 nan 0.000 0.413 96 G N -0.225 108.586 108.800 0.018 0.000 3.448 96 G HA2 0.006 3.966 3.960 0.001 0.000 0.261 96 G HA3 0.006 3.966 3.960 0.001 0.000 0.261 96 G C 1.164 176.160 174.900 0.160 0.000 1.173 96 G CA -0.226 44.935 45.100 0.102 0.000 0.835 96 G HN 0.383 nan 8.290 nan 0.000 0.534 97 E N 0.534 120.792 120.200 0.096 0.000 2.097 97 E HA -0.226 4.124 4.350 0.001 0.000 0.196 97 E C 1.990 178.611 176.600 0.036 0.000 1.000 97 E CA 1.455 57.895 56.400 0.067 0.000 0.804 97 E CB 0.006 29.729 29.700 0.037 0.000 0.740 97 E HN 0.645 nan 8.360 nan 0.000 0.454 98 E N -0.545 119.685 120.200 0.049 0.000 2.072 98 E HA -0.178 4.173 4.350 0.001 0.000 0.190 98 E C 1.960 178.585 176.600 0.043 0.000 0.982 98 E CA 0.829 57.242 56.400 0.023 0.000 0.803 98 E CB -0.310 29.411 29.700 0.035 0.000 0.755 98 E HN 0.338 nan 8.360 nan 0.000 0.453 99 F N 1.543 121.475 119.950 -0.029 0.000 2.095 99 F HA -0.191 4.336 4.527 0.001 0.000 0.298 99 F C 1.860 177.647 175.800 -0.022 0.000 1.104 99 F CA 1.636 59.620 58.000 -0.027 0.000 1.232 99 F CB -0.206 38.775 39.000 -0.032 0.000 0.987 99 F HN 0.017 nan 8.300 nan 0.000 0.475 100 I N 0.043 120.521 120.570 -0.152 0.000 2.315 100 I HA -0.054 4.116 4.170 0.001 0.000 0.248 100 I C 2.159 178.139 176.117 -0.229 0.000 1.117 100 I CA 0.856 62.013 61.300 -0.239 0.000 1.404 100 I CB -1.288 36.729 38.000 0.029 0.000 1.071 100 I HN 0.492 nan 8.210 nan 0.000 0.419 101 G N 1.207 109.886 108.800 -0.201 0.000 2.629 101 G HA2 -0.345 3.615 3.960 0.001 0.000 0.313 101 G HA3 -0.345 3.615 3.960 0.001 0.000 0.313 101 G C 0.639 175.332 174.900 -0.346 0.000 1.217 101 G CA 0.599 45.517 45.100 -0.303 0.000 0.994 101 G HN 0.443 nan 8.290 nan 0.000 0.549 102 H N 2.355 121.399 119.070 -0.044 0.000 2.586 102 H HA 0.238 4.795 4.556 0.001 0.000 0.273 102 H C 0.450 175.764 175.328 -0.022 0.000 0.997 102 H CA 0.562 56.595 56.048 -0.025 0.000 1.177 102 H CB 0.149 29.899 29.762 -0.021 0.000 1.471 102 H HN 0.448 nan 8.280 nan 0.000 0.538 103 D N 1.195 121.613 120.400 0.030 0.000 2.387 103 D HA 0.056 4.696 4.640 0.001 0.000 0.251 103 D C 0.074 176.398 176.300 0.039 0.000 1.141 103 D CA -0.282 53.730 54.000 0.019 0.000 0.987 103 D CB 1.285 42.059 40.800 -0.044 0.000 1.116 103 D HN 0.073 nan 8.370 nan 0.000 0.491 104 D N -0.095 120.341 120.400 0.061 0.000 2.358 104 D HA 0.205 4.845 4.640 0.001 0.000 0.244 104 D C -0.322 176.043 176.300 0.109 0.000 1.163 104 D CA 0.087 54.148 54.000 0.103 0.000 0.945 104 D CB 1.113 41.984 40.800 0.119 0.000 1.152 104 D HN 0.146 nan 8.370 nan 0.000 0.451 105 C N 0.569 119.973 119.300 0.173 0.000 2.888 105 C HA 0.763 5.223 4.460 0.001 0.000 0.308 105 C C -0.703 174.394 174.990 0.178 0.000 1.213 105 C CA -0.286 58.850 59.018 0.197 0.000 1.461 105 C CB 0.787 28.701 27.740 0.289 0.000 1.934 105 C HN 0.664 nan 8.230 nan 0.000 0.474 106 A N 3.555 126.387 122.820 0.019 0.000 2.320 106 A HA 0.887 5.208 4.320 0.001 0.000 0.334 106 A C -1.363 176.196 177.584 -0.041 0.000 1.147 106 A CA -0.487 51.389 52.037 -0.268 0.000 0.820 106 A CB 1.233 19.770 19.000 -0.773 0.000 1.218 106 A HN 1.092 nan 8.150 nan 0.000 0.482 107 L N 1.912 123.133 121.223 -0.004 0.000 2.410 107 L HA 0.776 5.117 4.340 0.001 0.000 0.270 107 L C -1.171 175.766 176.870 0.110 0.000 0.983 107 L CA -0.506 54.383 54.840 0.081 0.000 0.822 107 L CB 1.942 44.110 42.059 0.182 0.000 1.285 107 L HN 0.716 nan 8.230 nan 0.000 0.409 108 V N 5.814 125.767 119.914 0.065 0.000 2.841 108 V HA 0.568 4.689 4.120 0.001 0.000 0.310 108 V C -0.826 175.357 176.094 0.149 0.000 1.090 108 V CA -0.680 61.702 62.300 0.136 0.000 0.930 108 V CB 2.265 34.127 31.823 0.065 0.000 1.014 108 V HN 0.730 nan 8.190 nan 0.000 0.425 109 L N 5.281 126.645 121.223 0.236 0.000 2.350 109 L HA 0.429 4.770 4.340 0.001 0.000 0.275 109 L C 1.820 178.780 176.870 0.150 0.000 1.099 109 L CA 0.345 55.290 54.840 0.174 0.000 0.808 109 L CB 1.152 43.343 42.059 0.221 0.000 1.149 109 L HN 0.837 nan 8.230 nan 0.000 0.442 110 G N 0.989 109.841 108.800 0.088 0.000 2.462 110 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 110 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 110 G C 0.811 175.780 174.900 0.115 0.000 1.121 110 G CA 0.774 45.926 45.100 0.087 0.000 0.758 110 G HN 0.877 nan 8.290 nan 0.000 0.559 111 D N -0.747 119.706 120.400 0.089 0.000 2.342 111 D HA 0.021 4.661 4.640 0.001 0.000 0.221 111 D C 0.261 176.554 176.300 -0.011 0.000 1.101 111 D CA -0.448 53.574 54.000 0.037 0.000 0.837 111 D CB -0.585 40.215 40.800 0.000 0.000 0.938 111 D HN 0.142 nan 8.370 nan 0.000 0.508 112 N N 0.883 119.622 118.700 0.065 0.000 2.422 112 N HA 0.271 5.011 4.740 0.001 0.000 0.266 112 N C -0.553 174.926 175.510 -0.052 0.000 1.007 112 N CA -0.405 52.635 53.050 -0.016 0.000 0.941 112 N CB 1.601 40.213 38.487 0.208 0.000 1.115 112 N HN 0.086 nan 8.380 nan 0.000 0.492 113 I N 3.929 124.337 120.570 -0.270 0.000 2.354 113 I HA 0.311 4.482 4.170 0.001 0.000 0.286 113 I C -0.854 175.201 176.117 -0.105 0.000 1.007 113 I CA -0.517 60.726 61.300 -0.094 0.000 1.167 113 I CB 0.457 38.349 38.000 -0.180 0.000 1.320 113 I HN 0.251 nan 8.210 nan 0.000 0.458 114 F N 6.234 126.365 119.950 0.302 0.000 2.436 114 F HA 0.479 5.006 4.527 0.001 0.000 0.340 114 F C -0.342 175.700 175.800 0.403 0.000 1.113 114 F CA -0.740 57.457 58.000 0.330 0.000 1.022 114 F CB 1.410 40.549 39.000 0.231 0.000 1.128 114 F HN 0.304 nan 8.300 nan 0.000 0.466 115 Y N 1.117 121.687 120.300 0.450 0.000 2.457 115 Y HA 0.761 5.311 4.550 0.001 0.000 0.343 115 Y C -0.540 175.561 175.900 0.334 0.000 0.994 115 Y CA -1.164 57.161 58.100 0.374 0.000 1.031 115 Y CB 2.354 41.070 38.460 0.426 0.000 1.246 115 Y HN 0.751 nan 8.280 nan 0.000 0.449 116 G N 4.462 112.998 108.800 -0.441 0.000 2.169 116 G HA2 0.028 3.988 3.960 0.001 0.000 0.286 116 G HA3 0.028 3.988 3.960 0.001 0.000 0.286 116 G C -0.506 174.147 174.900 -0.411 0.000 1.742 116 G CA -0.541 44.248 45.100 -0.520 0.000 0.904 116 G HN 0.886 nan 8.290 nan 0.000 0.735 117 H N 1.526 120.310 119.070 -0.476 0.000 2.321 117 H HA -0.103 4.454 4.556 0.001 0.000 0.295 117 H C 1.208 176.432 175.328 -0.173 0.000 1.102 117 H CA 2.190 58.074 56.048 -0.274 0.000 1.266 117 H CB 0.378 30.018 29.762 -0.203 0.000 1.363 117 H HN 0.487 nan 8.280 nan 0.000 0.492 118 D N 0.442 120.863 120.400 0.035 0.000 2.328 118 D HA -0.047 4.593 4.640 0.001 0.000 0.226 118 D C 2.224 178.640 176.300 0.193 0.000 1.066 118 D CA -0.093 53.988 54.000 0.134 0.000 0.861 118 D CB -0.024 40.851 40.800 0.125 0.000 0.912 118 D HN 0.283 nan 8.370 nan 0.000 0.521 119 L N 1.535 122.876 121.223 0.197 0.000 2.042 119 L HA -0.088 4.253 4.340 0.001 0.000 0.210 119 L C -0.929 176.029 176.870 0.148 0.000 1.076 119 L CA 2.072 57.096 54.840 0.307 0.000 0.749 119 L CB -1.146 41.080 42.059 0.279 0.000 0.893 119 L HN -0.047 nan 8.230 nan 0.000 0.432 120 P HA -0.184 nan 4.420 nan 0.000 0.215 120 P C 1.329 178.648 177.300 0.031 0.000 1.153 120 P CA 1.694 64.812 63.100 0.031 0.000 0.853 120 P CB -0.056 31.641 31.700 -0.004 0.000 0.788 121 K N -0.922 119.506 120.400 0.047 0.000 2.032 121 K HA -0.155 4.166 4.320 0.001 0.000 0.209 121 K C 1.952 178.562 176.600 0.016 0.000 1.048 121 K CA 1.122 57.428 56.287 0.032 0.000 0.927 121 K CB -0.975 31.554 32.500 0.049 0.000 0.712 121 K HN 0.039 nan 8.250 nan 0.000 0.441 122 L N 1.130 122.389 121.223 0.060 0.000 2.042 122 L HA -0.142 4.199 4.340 0.001 0.000 0.210 122 L C 2.210 179.078 176.870 -0.002 0.000 1.076 122 L CA 1.750 56.607 54.840 0.029 0.000 0.749 122 L CB -0.430 41.716 42.059 0.144 0.000 0.893 122 L HN 0.256 nan 8.230 nan 0.000 0.432 123 M N -1.859 117.752 119.600 0.019 0.000 2.288 123 M HA -0.139 4.341 4.480 0.001 0.000 0.266 123 M C 2.026 178.188 176.300 -0.229 0.000 1.072 123 M CA 1.008 56.210 55.300 -0.164 0.000 1.132 123 M CB -0.240 32.308 32.600 -0.088 0.000 1.386 123 M HN 0.105 nan 8.290 nan 0.000 0.432 124 E N 1.191 121.332 120.200 -0.098 0.000 2.110 124 E HA -0.123 4.228 4.350 0.001 0.000 0.193 124 E C 1.886 178.422 176.600 -0.107 0.000 0.988 124 E CA 1.791 58.147 56.400 -0.073 0.000 0.804 124 E CB -0.102 29.580 29.700 -0.030 0.000 0.745 124 E HN 0.395 nan 8.360 nan 0.000 0.458 125 A N 0.682 123.428 122.820 -0.124 0.000 1.902 125 A HA -0.060 4.261 4.320 0.001 0.000 0.217 125 A C 2.430 179.897 177.584 -0.194 0.000 1.181 125 A CA 2.078 54.032 52.037 -0.138 0.000 0.623 125 A CB -0.996 17.919 19.000 -0.141 0.000 0.818 125 A HN 0.377 nan 8.150 nan 0.000 0.443 126 A N -0.756 121.877 122.820 -0.312 0.000 1.969 126 A HA 0.071 4.392 4.320 0.001 0.000 0.218 126 A C 2.182 179.588 177.584 -0.295 0.000 1.169 126 A CA 1.600 53.395 52.037 -0.403 0.000 0.635 126 A CB -0.732 17.839 19.000 -0.715 0.000 0.810 126 A HN 0.361 nan 8.150 nan 0.000 0.445 127 V N 0.926 120.680 119.914 -0.267 0.000 2.427 127 V HA -0.211 3.910 4.120 0.001 0.000 0.248 127 V C 2.172 178.259 176.094 -0.012 0.000 1.051 127 V CA 2.023 64.303 62.300 -0.033 0.000 1.048 127 V CB -0.832 31.004 31.823 0.023 0.000 0.666 127 V HN 0.548 nan 8.190 nan 0.000 0.456 128 N N 0.187 118.857 118.700 -0.049 0.000 2.216 128 N HA -0.078 4.662 4.740 0.001 0.000 0.183 128 N C 1.096 176.589 175.510 -0.028 0.000 1.017 128 N CA 0.468 53.500 53.050 -0.030 0.000 0.861 128 N CB -0.282 38.182 38.487 -0.037 0.000 0.986 128 N HN 0.532 nan 8.380 nan 0.000 0.428 129 K N 2.040 122.409 120.400 -0.051 0.000 2.550 129 K HA -0.126 4.195 4.320 0.001 0.000 0.280 129 K C 0.908 177.505 176.600 -0.004 0.000 0.987 129 K CA 0.624 56.888 56.287 -0.039 0.000 1.048 129 K CB 0.483 32.942 32.500 -0.068 0.000 0.879 129 K HN 0.324 nan 8.250 nan 0.000 0.491 130 E N 1.607 121.812 120.200 0.009 0.000 2.399 130 E HA 0.011 4.361 4.350 0.001 0.000 0.205 130 E C -0.257 176.372 176.600 0.049 0.000 0.906 130 E CA -0.308 56.109 56.400 0.029 0.000 0.998 130 E CB 0.396 30.107 29.700 0.020 0.000 1.002 130 E HN 0.470 nan 8.360 nan 0.000 0.501 131 S N 0.273 116.004 115.700 0.050 0.000 2.475 131 S HA 0.685 5.155 4.470 0.001 0.000 0.298 131 S C 0.626 175.297 174.600 0.118 0.000 1.119 131 S CA -0.068 58.183 58.200 0.084 0.000 1.085 131 S CB 1.685 64.923 63.200 0.064 0.000 1.028 131 S HN 0.584 nan 8.310 nan 0.000 0.489 132 G N 1.718 110.658 108.800 0.233 0.000 2.484 132 G HA2 0.407 4.368 3.960 0.001 0.000 0.225 132 G HA3 0.407 4.368 3.960 0.001 0.000 0.225 132 G C -0.247 174.653 174.900 0.000 0.000 1.250 132 G CA -0.129 45.179 45.100 0.346 0.000 0.926 132 G HN 2.099 nan 8.290 nan 0.000 0.581 133 A N -1.670 120.987 122.820 -0.272 0.000 2.539 133 A HA 0.916 5.236 4.320 0.001 0.000 0.296 133 A C -0.338 177.074 177.584 -0.287 0.000 1.073 133 A CA 0.667 52.410 52.037 -0.490 0.000 0.700 133 A CB 1.894 20.254 19.000 -1.067 0.000 1.296 133 A HN 1.662 nan 8.150 nan 0.000 0.405 134 T N 1.623 116.034 114.554 -0.238 0.000 2.815 134 T HA 0.556 4.906 4.350 0.001 0.000 0.289 134 T C 0.016 174.636 174.700 -0.134 0.000 1.000 134 T CA -0.308 61.668 62.100 -0.207 0.000 0.958 134 T CB 0.842 69.579 68.868 -0.218 0.000 0.944 134 T HN 1.424 nan 8.240 nan 0.000 0.442 135 V N 0.982 120.776 119.914 -0.201 0.000 2.837 135 V HA 0.774 4.894 4.120 0.001 0.000 0.310 135 V C -0.822 175.110 176.094 -0.270 0.000 1.059 135 V CA -0.923 61.280 62.300 -0.161 0.000 1.004 135 V CB 0.906 32.641 31.823 -0.147 0.000 1.045 135 V HN 0.734 nan 8.190 nan 0.000 0.465 136 F N 1.912 121.630 119.950 -0.387 0.000 2.426 136 F HA 0.799 5.326 4.527 0.001 0.000 0.348 136 F C 0.564 176.164 175.800 -0.333 0.000 1.124 136 F CA -0.164 57.626 58.000 -0.349 0.000 1.008 136 F CB 1.745 40.538 39.000 -0.344 0.000 1.139 136 F HN 0.917 nan 8.300 nan 0.000 0.452 137 A N 3.816 126.515 122.820 -0.201 0.000 2.355 137 A HA 0.699 5.019 4.320 0.001 0.000 0.324 137 A C -2.190 175.431 177.584 0.061 0.000 1.117 137 A CA -0.595 51.383 52.037 -0.098 0.000 0.785 137 A CB 1.034 19.978 19.000 -0.094 0.000 1.254 137 A HN 0.692 nan 8.150 nan 0.000 0.453 138 Y N 2.080 122.285 120.300 -0.159 0.000 2.373 138 Y HA 0.353 4.903 4.550 0.001 0.000 0.336 138 Y C 0.004 175.729 175.900 -0.291 0.000 0.979 138 Y CA -0.626 57.364 58.100 -0.183 0.000 1.080 138 Y CB 1.089 39.358 38.460 -0.318 0.000 1.190 138 Y HN 0.832 nan 8.280 nan 0.000 0.446 139 H N 5.810 124.311 119.070 -0.948 0.000 3.004 139 H HA 0.426 4.983 4.556 0.001 0.000 0.316 139 H C -0.864 174.070 175.328 -0.656 0.000 1.014 139 H CA 0.928 56.363 56.048 -1.021 0.000 1.454 139 H CB 0.412 29.651 29.762 -0.871 0.000 1.472 139 H HN 0.607 nan 8.280 nan 0.000 0.571 140 V N 2.707 122.360 119.914 -0.435 0.000 2.962 140 V HA 0.299 4.420 4.120 0.001 0.000 0.313 140 V C 0.377 176.439 176.094 -0.053 0.000 1.099 140 V CA -1.125 61.116 62.300 -0.099 0.000 0.971 140 V CB 2.206 33.974 31.823 -0.092 0.000 1.028 140 V HN 0.635 nan 8.190 nan 0.000 0.430 141 N N 1.510 120.260 118.700 0.083 0.000 2.463 141 N HA 0.050 4.790 4.740 0.001 0.000 0.181 141 N C 0.125 175.682 175.510 0.077 0.000 1.078 141 N CA 1.138 54.238 53.050 0.085 0.000 0.902 141 N CB -0.034 38.507 38.487 0.090 0.000 0.970 141 N HN 0.987 nan 8.380 nan 0.000 0.451 142 D N -1.544 118.933 120.400 0.129 0.000 2.861 142 D HA 0.227 4.867 4.640 0.001 0.000 0.357 142 D C -2.244 174.188 176.300 0.218 0.000 1.250 142 D CA -1.557 52.532 54.000 0.148 0.000 0.802 142 D CB 0.838 41.722 40.800 0.141 0.000 1.141 142 D HN -0.078 nan 8.370 nan 0.000 0.489 143 P HA -0.239 nan 4.420 nan 0.000 0.217 143 P C 1.568 178.991 177.300 0.204 0.000 1.148 143 P CA 1.485 64.692 63.100 0.178 0.000 0.834 143 P CB 0.150 31.887 31.700 0.063 0.000 0.783 144 E N 0.091 120.362 120.200 0.119 0.000 2.331 144 E HA -0.209 4.141 4.350 0.001 0.000 0.199 144 E C 1.445 178.070 176.600 0.042 0.000 1.008 144 E CA 1.069 57.512 56.400 0.073 0.000 0.843 144 E CB -0.525 29.199 29.700 0.041 0.000 0.761 144 E HN 0.313 nan 8.360 nan 0.000 0.507 145 R N -0.271 120.240 120.500 0.017 0.000 2.210 145 R HA 0.130 4.470 4.340 0.001 0.000 0.203 145 R C 0.456 176.567 176.300 -0.315 0.000 1.010 145 R CA 0.441 56.411 56.100 -0.216 0.000 1.008 145 R CB -0.055 29.990 30.300 -0.425 0.000 0.923 145 R HN 0.248 nan 8.270 nan 0.000 0.469 146 Y N -0.055 120.301 120.300 0.093 0.000 2.699 146 Y HA 0.542 5.093 4.550 0.001 0.000 0.326 146 Y C 1.185 177.151 175.900 0.110 0.000 1.141 146 Y CA -1.318 56.859 58.100 0.127 0.000 1.246 146 Y CB 0.327 38.899 38.460 0.188 0.000 1.426 146 Y HN -0.121 nan 8.280 nan 0.000 0.559 147 G N 0.348 109.339 108.800 0.318 0.000 2.370 147 G HA2 0.465 4.426 3.960 0.001 0.000 0.272 147 G HA3 0.465 4.426 3.960 0.001 0.000 0.272 147 G C -1.314 173.704 174.900 0.197 0.000 1.208 147 G CA -0.261 44.969 45.100 0.215 0.000 0.856 147 G HN 0.327 nan 8.290 nan 0.000 0.500 148 V N 2.840 122.849 119.914 0.158 0.000 2.459 148 V HA 0.467 4.588 4.120 0.001 0.000 0.295 148 V C -0.084 176.090 176.094 0.132 0.000 1.029 148 V CA -0.867 61.519 62.300 0.143 0.000 0.874 148 V CB 1.672 33.572 31.823 0.129 0.000 0.985 148 V HN 0.558 nan 8.190 nan 0.000 0.438 149 V N 4.946 124.949 119.914 0.149 0.000 2.384 149 V HA 0.537 4.657 4.120 0.001 0.000 0.287 149 V C -0.168 176.072 176.094 0.245 0.000 1.020 149 V CA -0.216 62.179 62.300 0.157 0.000 0.850 149 V CB 1.540 33.418 31.823 0.091 0.000 0.987 149 V HN 1.027 nan 8.190 nan 0.000 0.436 150 E N 6.765 127.077 120.200 0.188 0.000 2.175 150 E HA 0.573 4.924 4.350 0.001 0.000 0.278 150 E C -1.403 175.307 176.600 0.184 0.000 0.969 150 E CA -0.563 55.918 56.400 0.135 0.000 0.796 150 E CB 1.408 31.138 29.700 0.051 0.000 1.104 150 E HN 0.678 nan 8.360 nan 0.000 0.395 151 F N 1.215 121.119 119.950 -0.078 0.000 2.664 151 F HA 0.477 5.004 4.527 0.001 0.000 0.317 151 F C -0.226 175.519 175.800 -0.093 0.000 1.108 151 F CA -1.346 56.597 58.000 -0.094 0.000 0.957 151 F CB 0.731 39.647 39.000 -0.140 0.000 1.365 151 F HN 0.221 nan 8.300 nan 0.000 0.475 152 D N 0.524 120.985 120.400 0.101 0.000 2.369 152 D HA 0.076 4.716 4.640 0.001 0.000 0.241 152 D C 0.475 176.774 176.300 -0.001 0.000 1.271 152 D CA 0.272 54.280 54.000 0.014 0.000 0.942 152 D CB 1.360 42.188 40.800 0.046 0.000 1.129 152 D HN 0.813 nan 8.370 nan 0.000 0.476 153 Q N -0.048 119.732 119.800 -0.033 0.000 2.378 153 Q HA -0.019 4.322 4.340 0.001 0.000 0.205 153 Q C 1.522 177.525 176.000 0.005 0.000 0.954 153 Q CA 0.557 56.343 55.803 -0.028 0.000 0.901 153 Q CB 0.377 29.090 28.738 -0.042 0.000 0.981 153 Q HN 0.232 nan 8.270 nan 0.000 0.483 154 K N -0.739 119.667 120.400 0.011 0.000 2.217 154 K HA 0.025 4.345 4.320 0.001 0.000 0.202 154 K C 1.143 177.742 176.600 -0.001 0.000 1.051 154 K CA 1.116 57.403 56.287 0.000 0.000 0.952 154 K CB 0.278 32.776 32.500 -0.003 0.000 0.736 154 K HN 0.357 nan 8.250 nan 0.000 0.453 155 G N 1.047 109.877 108.800 0.049 0.000 2.154 155 G HA2 -0.176 3.784 3.960 0.001 0.000 0.186 155 G HA3 -0.176 3.784 3.960 0.001 0.000 0.186 155 G C -0.041 174.836 174.900 -0.038 0.000 1.000 155 G CA 0.069 45.170 45.100 0.001 0.000 0.664 155 G HN 0.202 nan 8.290 nan 0.000 0.513 156 T N 1.654 116.229 114.554 0.035 0.000 2.771 156 T HA 0.673 5.024 4.350 0.001 0.000 0.291 156 T C 0.754 175.497 174.700 0.073 0.000 0.954 156 T CA 0.469 62.581 62.100 0.020 0.000 1.045 156 T CB 1.675 70.555 68.868 0.021 0.000 0.917 156 T HN 1.323 nan 8.240 nan 0.000 0.484 157 A N 2.436 125.280 122.820 0.040 0.000 2.498 157 A HA 0.391 4.711 4.320 0.001 0.000 0.239 157 A C 1.381 179.014 177.584 0.082 0.000 1.068 157 A CA -0.280 51.805 52.037 0.079 0.000 0.766 157 A CB 0.055 19.078 19.000 0.038 0.000 1.003 157 A HN 1.080 nan 8.150 nan 0.000 0.497 158 V N -0.591 119.377 119.914 0.091 0.000 3.562 158 V HA 0.451 4.572 4.120 0.001 0.000 0.270 158 V C 0.336 176.465 176.094 0.059 0.000 1.418 158 V CA 0.992 63.329 62.300 0.061 0.000 1.033 158 V CB -0.711 31.137 31.823 0.041 0.000 0.820 158 V HN 1.602 nan 8.190 nan 0.000 0.441 159 S N 0.046 115.790 115.700 0.073 0.000 2.543 159 S HA 0.764 5.235 4.470 0.001 0.000 0.274 159 S C -1.444 173.207 174.600 0.085 0.000 1.149 159 S CA -0.664 57.578 58.200 0.069 0.000 0.866 159 S CB 1.756 64.989 63.200 0.056 0.000 1.111 159 S HN 0.312 nan 8.310 nan 0.000 0.457 160 L N 1.779 123.052 121.223 0.083 0.000 2.376 160 L HA 0.629 4.969 4.340 0.001 0.000 0.275 160 L C -0.672 176.251 176.870 0.089 0.000 0.987 160 L CA -0.346 54.551 54.840 0.095 0.000 0.828 160 L CB 1.857 43.979 42.059 0.105 0.000 1.249 160 L HN 0.790 nan 8.230 nan 0.000 0.409 161 E N 3.276 123.532 120.200 0.094 0.000 2.244 161 E HA 0.240 4.591 4.350 0.001 0.000 0.260 161 E C -1.174 175.484 176.600 0.096 0.000 0.884 161 E CA -0.859 55.592 56.400 0.085 0.000 0.777 161 E CB 2.351 32.095 29.700 0.073 0.000 1.197 161 E HN 0.357 nan 8.360 nan 0.000 0.416 162 E N 2.884 123.137 120.200 0.089 0.000 2.220 162 E HA 0.018 4.368 4.350 0.001 0.000 0.272 162 E C -0.511 176.135 176.600 0.076 0.000 1.099 162 E CA 0.049 56.504 56.400 0.091 0.000 0.907 162 E CB 0.350 30.098 29.700 0.079 0.000 1.022 162 E HN 0.441 nan 8.360 nan 0.000 0.428 163 K N 1.679 122.131 120.400 0.087 0.000 3.451 163 K HA -0.155 4.165 4.320 0.001 0.000 0.273 163 K C -2.262 174.370 176.600 0.054 0.000 0.944 163 K CA 0.119 56.444 56.287 0.063 0.000 0.734 163 K CB -1.051 31.468 32.500 0.032 0.000 1.437 163 K HN 0.411 nan 8.250 nan 0.000 0.454 164 P HA -0.079 nan 4.420 nan 0.000 0.268 164 P C 0.509 177.834 177.300 0.041 0.000 1.205 164 P CA -0.255 62.876 63.100 0.052 0.000 0.771 164 P CB 0.898 32.633 31.700 0.058 0.000 0.858 165 L N 2.350 123.592 121.223 0.032 0.000 2.156 165 L HA -0.029 4.312 4.340 0.001 0.000 0.208 165 L C 1.419 178.305 176.870 0.026 0.000 1.095 165 L CA 1.896 56.752 54.840 0.026 0.000 0.770 165 L CB -0.841 41.230 42.059 0.021 0.000 0.914 165 L HN 0.421 nan 8.230 nan 0.000 0.439 166 Q N 0.373 120.190 119.800 0.028 0.000 2.788 166 Q HA 0.304 4.644 4.340 0.001 0.000 0.285 166 Q C -2.379 173.639 176.000 0.030 0.000 1.063 166 Q CA -2.225 53.593 55.803 0.025 0.000 0.958 166 Q CB 0.613 29.364 28.738 0.021 0.000 1.211 166 Q HN 0.076 nan 8.270 nan 0.000 0.478 167 P HA -0.084 nan 4.420 nan 0.000 0.260 167 P C -0.116 177.205 177.300 0.035 0.000 1.172 167 P CA 0.212 63.338 63.100 0.043 0.000 0.760 167 P CB 0.780 32.507 31.700 0.045 0.000 0.773 168 K N 0.744 121.168 120.400 0.040 0.000 2.459 168 K HA 0.114 4.434 4.320 0.001 0.000 0.193 168 K C 0.800 177.413 176.600 0.022 0.000 1.030 168 K CA 0.595 56.898 56.287 0.027 0.000 1.026 168 K CB 0.142 32.660 32.500 0.031 0.000 0.809 168 K HN 0.525 nan 8.250 nan 0.000 0.504 169 S N -0.488 115.236 115.700 0.041 0.000 2.615 169 S HA 0.256 4.726 4.470 0.001 0.000 0.268 169 S C -0.817 173.808 174.600 0.041 0.000 1.146 169 S CA -0.783 57.450 58.200 0.055 0.000 0.818 169 S CB 0.754 64.014 63.200 0.100 0.000 1.111 169 S HN 0.039 nan 8.310 nan 0.000 0.465 170 N N 0.638 119.340 118.700 0.002 0.000 2.268 170 N HA 0.183 4.924 4.740 0.001 0.000 0.204 170 N C -1.253 173.986 175.510 -0.451 0.000 1.124 170 N CA 0.286 53.164 53.050 -0.286 0.000 0.838 170 N CB 0.051 38.159 38.487 -0.632 0.000 0.994 170 N HN 0.525 nan 8.380 nan 0.000 0.489 171 Y N 0.808 121.038 120.300 -0.117 0.000 2.353 171 Y HA 0.452 5.002 4.550 0.001 0.000 0.340 171 Y C 0.432 176.302 175.900 -0.051 0.000 0.972 171 Y CA -0.896 57.164 58.100 -0.066 0.000 1.157 171 Y CB 1.167 39.686 38.460 0.099 0.000 1.157 171 Y HN -0.081 nan 8.280 nan 0.000 0.495 172 A N 3.266 126.051 122.820 -0.059 0.000 2.327 172 A HA 0.593 4.914 4.320 0.001 0.000 0.283 172 A C -0.587 176.927 177.584 -0.116 0.000 1.127 172 A CA -0.640 51.349 52.037 -0.080 0.000 0.810 172 A CB 0.402 19.193 19.000 -0.348 0.000 1.066 172 A HN 0.555 nan 8.150 nan 0.000 0.492 173 V N 3.249 123.145 119.914 -0.031 0.000 2.455 173 V HA 0.321 4.442 4.120 0.001 0.000 0.273 173 V C 1.140 177.130 176.094 -0.174 0.000 1.045 173 V CA 0.246 62.498 62.300 -0.080 0.000 0.976 173 V CB 0.521 32.374 31.823 0.050 0.000 0.993 173 V HN 1.108 nan 8.190 nan 0.000 0.475 174 T N 1.862 116.179 114.554 -0.394 0.000 2.810 174 T HA 0.429 4.779 4.350 0.001 0.000 0.277 174 T C 1.004 175.642 174.700 -0.103 0.000 0.973 174 T CA 0.004 61.821 62.100 -0.472 0.000 0.949 174 T CB 1.437 69.804 68.868 -0.835 0.000 1.075 174 T HN 0.757 nan 8.240 nan 0.000 0.537 175 G N 0.093 109.045 108.800 0.254 0.000 3.639 175 G HA2 0.443 4.404 3.960 0.001 0.000 0.279 175 G HA3 0.443 4.404 3.960 0.001 0.000 0.279 175 G C -0.516 174.579 174.900 0.325 0.000 1.312 175 G CA -0.278 45.071 45.100 0.415 0.000 1.355 175 G HN 0.609 nan 8.290 nan 0.000 0.595 176 L N 0.526 121.619 121.223 -0.217 0.000 2.406 176 L HA 0.734 5.075 4.340 0.001 0.000 0.272 176 L C -1.803 174.765 176.870 -0.504 0.000 0.980 176 L CA -1.554 53.087 54.840 -0.331 0.000 0.831 176 L CB 1.247 42.830 42.059 -0.794 0.000 1.253 176 L HN 0.125 nan 8.230 nan 0.000 0.406 177 Y N 4.310 124.517 120.300 -0.156 0.000 2.524 177 Y HA 0.682 5.233 4.550 0.001 0.000 0.347 177 Y C -1.047 174.584 175.900 -0.449 0.000 1.005 177 Y CA -1.079 56.911 58.100 -0.182 0.000 1.025 177 Y CB 1.869 40.211 38.460 -0.196 0.000 1.275 177 Y HN 0.347 nan 8.280 nan 0.000 0.460 178 F N 1.950 121.694 119.950 -0.342 0.000 2.493 178 F HA 0.613 5.140 4.527 0.001 0.000 0.329 178 F C -0.964 174.512 175.800 -0.539 0.000 1.126 178 F CA -1.363 56.468 58.000 -0.281 0.000 0.937 178 F CB 1.241 40.185 39.000 -0.093 0.000 1.146 178 F HN 0.353 nan 8.300 nan 0.000 0.442 179 Y N 0.926 121.288 120.300 0.103 0.000 2.536 179 Y HA 0.392 4.943 4.550 0.001 0.000 0.347 179 Y C -0.132 175.802 175.900 0.056 0.000 1.000 179 Y CA -1.298 56.789 58.100 -0.022 0.000 1.051 179 Y CB 1.507 39.919 38.460 -0.080 0.000 1.259 179 Y HN 0.560 nan 8.280 nan 0.000 0.468 180 D N -0.580 119.972 120.400 0.254 0.000 2.432 180 D HA 0.061 4.701 4.640 0.001 0.000 0.258 180 D C 0.363 176.770 176.300 0.178 0.000 1.146 180 D CA -0.589 53.529 54.000 0.197 0.000 1.015 180 D CB 0.573 41.480 40.800 0.179 0.000 1.107 180 D HN 0.629 nan 8.370 nan 0.000 0.529 181 N N -0.870 117.901 118.700 0.119 0.000 2.430 181 N HA -0.214 4.526 4.740 0.001 0.000 0.186 181 N C 1.370 176.908 175.510 0.047 0.000 1.032 181 N CA 1.416 54.514 53.050 0.080 0.000 0.893 181 N CB -0.041 38.494 38.487 0.079 0.000 0.957 181 N HN 0.421 nan 8.380 nan 0.000 0.442 182 S N -1.191 114.547 115.700 0.062 0.000 2.547 182 S HA -0.062 4.408 4.470 0.001 0.000 0.235 182 S C 1.855 176.414 174.600 -0.069 0.000 0.980 182 S CA 0.633 58.831 58.200 -0.002 0.000 0.941 182 S CB -0.338 62.850 63.200 -0.020 0.000 0.763 182 S HN 0.203 nan 8.310 nan 0.000 0.532 183 V N 1.469 121.342 119.914 -0.068 0.000 2.453 183 V HA -0.096 4.024 4.120 0.001 0.000 0.247 183 V C 2.296 178.175 176.094 -0.360 0.000 1.048 183 V CA 1.725 63.842 62.300 -0.306 0.000 1.049 183 V CB -0.459 30.954 31.823 -0.683 0.000 0.672 183 V HN 0.492 nan 8.190 nan 0.000 0.457 184 V N 0.313 120.110 119.914 -0.195 0.000 2.324 184 V HA -0.259 3.861 4.120 0.001 0.000 0.250 184 V C 2.569 178.628 176.094 -0.059 0.000 1.060 184 V CA 2.424 64.686 62.300 -0.062 0.000 1.042 184 V CB -0.918 30.907 31.823 0.003 0.000 0.650 184 V HN 0.658 nan 8.190 nan 0.000 0.450 185 E N 0.303 120.460 120.200 -0.072 0.000 2.051 185 E HA -0.189 4.161 4.350 0.001 0.000 0.192 185 E C 2.171 178.723 176.600 -0.081 0.000 0.991 185 E CA 1.676 58.040 56.400 -0.061 0.000 0.799 185 E CB -0.373 29.294 29.700 -0.056 0.000 0.748 185 E HN 0.544 nan 8.360 nan 0.000 0.449 186 M N -0.208 119.314 119.600 -0.130 0.000 2.082 186 M HA -0.202 4.278 4.480 0.001 0.000 0.258 186 M C 2.361 178.607 176.300 -0.090 0.000 1.069 186 M CA 1.845 57.064 55.300 -0.135 0.000 1.102 186 M CB -0.526 31.954 32.600 -0.200 0.000 1.336 186 M HN 0.226 nan 8.290 nan 0.000 0.404 187 A N 0.581 123.346 122.820 -0.092 0.000 1.877 187 A HA -0.177 4.143 4.320 0.001 0.000 0.216 187 A C 2.122 179.709 177.584 0.006 0.000 1.186 187 A CA 1.851 53.880 52.037 -0.013 0.000 0.620 187 A CB -0.570 18.475 19.000 0.074 0.000 0.822 187 A HN 0.430 nan 8.150 nan 0.000 0.443 188 K N -0.161 120.239 120.400 -0.001 0.000 2.063 188 K HA -0.108 4.213 4.320 0.001 0.000 0.208 188 K C 0.630 177.226 176.600 -0.006 0.000 1.048 188 K CA 1.461 57.749 56.287 0.002 0.000 0.928 188 K CB -0.135 32.365 32.500 -0.001 0.000 0.713 188 K HN 0.359 nan 8.250 nan 0.000 0.442 189 N N 0.648 119.336 118.700 -0.019 0.000 2.322 189 N HA 0.047 4.787 4.740 0.001 0.000 0.216 189 N C -0.572 174.927 175.510 -0.019 0.000 1.144 189 N CA 0.065 53.103 53.050 -0.020 0.000 0.830 189 N CB 0.205 38.675 38.487 -0.030 0.000 1.034 189 N HN 0.023 nan 8.380 nan 0.000 0.484 190 L N 0.558 121.773 121.223 -0.013 0.000 2.360 190 L HA 0.373 4.714 4.340 0.001 0.000 0.271 190 L C 0.150 177.021 176.870 0.002 0.000 1.057 190 L CA -0.154 54.682 54.840 -0.007 0.000 0.803 190 L CB 1.065 43.122 42.059 -0.003 0.000 1.207 190 L HN -0.123 nan 8.230 nan 0.000 0.445 198 L N 2.121 123.356 121.223 0.020 0.000 2.369 198 L HA 0.266 4.607 4.340 0.001 0.000 0.279 198 L C 0.225 177.115 176.870 0.032 0.000 1.108 198 L CA 0.304 55.160 54.840 0.027 0.000 0.852 198 L CB -0.131 41.945 42.059 0.029 0.000 1.169 198 L HN 0.427 nan 8.230 nan 0.000 0.452 199 E N 3.113 123.337 120.200 0.041 0.000 2.214 199 E HA 0.291 4.642 4.350 0.001 0.000 0.274 199 E C 1.093 177.729 176.600 0.061 0.000 0.977 199 E CA -0.639 55.791 56.400 0.049 0.000 0.827 199 E CB 1.858 31.591 29.700 0.056 0.000 1.130 199 E HN 0.344 nan 8.360 nan 0.000 0.394 200 I N 0.900 121.502 120.570 0.053 0.000 2.286 200 I HA -0.217 3.954 4.170 0.001 0.000 0.248 200 I C 1.812 177.994 176.117 0.108 0.000 1.115 200 I CA 1.181 62.510 61.300 0.048 0.000 1.392 200 I CB -1.178 36.778 38.000 -0.073 0.000 1.065 200 I HN 0.384 nan 8.210 nan 0.000 0.418 201 T N 0.929 115.555 114.554 0.119 0.000 2.746 201 T HA -0.146 4.204 4.350 0.001 0.000 0.267 201 T C 1.526 176.302 174.700 0.126 0.000 1.039 201 T CA 1.450 63.636 62.100 0.144 0.000 1.142 201 T CB -0.212 68.734 68.868 0.129 0.000 0.866 201 T HN 0.320 nan 8.240 nan 0.000 0.444 202 D N 1.232 121.689 120.400 0.095 0.000 2.104 202 D HA -0.061 4.580 4.640 0.001 0.000 0.194 202 D C 2.154 178.508 176.300 0.089 0.000 0.994 202 D CA 0.893 54.940 54.000 0.077 0.000 0.830 202 D CB -0.368 40.464 40.800 0.053 0.000 0.959 202 D HN 0.335 nan 8.370 nan 0.000 0.452 203 I N 1.293 121.919 120.570 0.093 0.000 2.163 203 I HA -0.276 3.895 4.170 0.001 0.000 0.243 203 I C 1.892 178.165 176.117 0.259 0.000 1.085 203 I CA 1.016 62.379 61.300 0.105 0.000 1.347 203 I CB -0.376 37.638 38.000 0.022 0.000 1.044 203 I HN -0.027 nan 8.210 nan 0.000 0.408 204 N N 0.786 119.653 118.700 0.279 0.000 2.166 204 N HA -0.199 4.542 4.740 0.001 0.000 0.186 204 N C 1.863 177.526 175.510 0.254 0.000 1.019 204 N CA 1.050 54.294 53.050 0.324 0.000 0.856 204 N CB -0.513 38.144 38.487 0.285 0.000 0.993 204 N HN 0.341 nan 8.380 nan 0.000 0.426 205 R N 0.798 121.404 120.500 0.177 0.000 2.115 205 R HA 0.058 4.398 4.340 0.001 0.000 0.230 205 R C 1.999 178.366 176.300 0.112 0.000 1.111 205 R CA 0.668 56.845 56.100 0.128 0.000 0.976 205 R CB -0.112 30.245 30.300 0.095 0.000 0.870 205 R HN 0.181 nan 8.270 nan 0.000 0.445 206 I N -0.225 120.408 120.570 0.104 0.000 2.142 206 I HA -0.306 3.864 4.170 0.001 0.000 0.240 206 I C 1.763 177.899 176.117 0.032 0.000 1.078 206 I CA 1.470 62.787 61.300 0.028 0.000 1.343 206 I CB -0.551 37.421 38.000 -0.048 0.000 1.046 206 I HN 0.200 nan 8.210 nan 0.000 0.405 207 Y N 0.333 120.662 120.300 0.047 0.000 2.151 207 Y HA -0.335 4.216 4.550 0.001 0.000 0.284 207 Y C 2.739 178.663 175.900 0.041 0.000 1.166 207 Y CA 1.969 60.100 58.100 0.052 0.000 1.163 207 Y CB -0.282 38.233 38.460 0.091 0.000 0.974 207 Y HN 0.168 nan 8.280 nan 0.000 0.511 208 M N 0.098 119.826 119.600 0.213 0.000 2.132 208 M HA -0.244 4.236 4.480 0.001 0.000 0.263 208 M C 1.695 178.045 176.300 0.083 0.000 1.065 208 M CA 1.896 57.273 55.300 0.127 0.000 1.122 208 M CB -0.112 32.554 32.600 0.110 0.000 1.365 208 M HN 0.235 nan 8.290 nan 0.000 0.411 209 E N -0.011 120.229 120.200 0.067 0.000 2.265 209 E HA -0.223 4.128 4.350 0.001 0.000 0.196 209 E C 1.661 178.276 176.600 0.024 0.000 0.996 209 E CA 1.175 57.598 56.400 0.038 0.000 0.832 209 E CB -0.058 29.657 29.700 0.025 0.000 0.756 209 E HN 0.713 nan 8.360 nan 0.000 0.491 210 Q N -0.888 118.926 119.800 0.024 0.000 2.360 210 Q HA 0.119 4.459 4.340 0.001 0.000 0.202 210 Q C 1.099 177.119 176.000 0.034 0.000 0.915 210 Q CA 0.379 56.189 55.803 0.012 0.000 0.943 210 Q CB 0.967 29.692 28.738 -0.022 0.000 1.064 210 Q HN 0.359 nan 8.270 nan 0.000 0.511 211 G N 1.827 110.658 108.800 0.053 0.000 2.184 211 G HA2 -0.349 3.612 3.960 0.001 0.000 0.264 211 G HA3 -0.349 3.612 3.960 0.001 0.000 0.264 211 G C 0.690 175.630 174.900 0.066 0.000 0.975 211 G CA 0.362 45.492 45.100 0.051 0.000 0.642 211 G HN 0.340 nan 8.290 nan 0.000 0.536 212 R N -0.812 119.755 120.500 0.112 0.000 2.480 212 R HA 0.409 4.749 4.340 0.001 0.000 0.277 212 R C 0.270 176.669 176.300 0.164 0.000 1.008 212 R CA -0.209 55.980 56.100 0.149 0.000 1.090 212 R CB 0.285 30.713 30.300 0.213 0.000 1.234 212 R HN 0.306 nan 8.270 nan 0.000 0.549 213 L N 0.656 121.945 121.223 0.110 0.000 2.276 213 L HA 0.359 4.700 4.340 0.001 0.000 0.286 213 L C -0.536 176.304 176.870 -0.049 0.000 1.024 213 L CA -0.122 54.738 54.840 0.033 0.000 0.826 213 L CB 1.548 43.657 42.059 0.083 0.000 1.211 213 L HN -0.095 nan 8.230 nan 0.000 0.422 214 S N 3.049 118.677 115.700 -0.120 0.000 2.672 214 S HA 0.745 5.215 4.470 0.001 0.000 0.276 214 S C -0.697 173.722 174.600 -0.303 0.000 1.207 214 S CA -0.593 57.494 58.200 -0.188 0.000 1.002 214 S CB 1.794 64.876 63.200 -0.197 0.000 0.998 214 S HN 0.415 nan 8.310 nan 0.000 0.542 215 V N 1.863 121.519 119.914 -0.430 0.000 2.409 215 V HA 0.550 4.671 4.120 0.001 0.000 0.290 215 V C -0.030 175.626 176.094 -0.730 0.000 1.017 215 V CA -0.862 61.049 62.300 -0.648 0.000 0.841 215 V CB 1.077 32.291 31.823 -1.014 0.000 1.003 215 V HN 0.979 nan 8.190 nan 0.000 0.426 216 A N 6.144 128.454 122.820 -0.851 0.000 2.404 216 A HA 0.664 4.984 4.320 0.001 0.000 0.273 216 A C -0.175 176.970 177.584 -0.731 0.000 1.144 216 A CA -0.136 51.325 52.037 -0.961 0.000 0.806 216 A CB 0.250 18.116 19.000 -1.888 0.000 1.080 216 A HN 0.913 nan 8.150 nan 0.000 0.509 217 M N 3.919 123.218 119.600 -0.502 0.000 2.080 217 M HA 0.463 4.943 4.480 0.001 0.000 0.350 217 M C -0.770 175.391 176.300 -0.232 0.000 1.173 217 M CA 0.032 55.151 55.300 -0.302 0.000 1.052 217 M CB 0.366 32.840 32.600 -0.211 0.000 1.577 217 M HN 0.694 nan 8.290 nan 0.000 0.455 218 M N 5.036 124.527 119.600 -0.182 0.000 2.080 218 M HA 0.367 4.848 4.480 0.001 0.000 0.350 218 M C 0.395 176.677 176.300 -0.030 0.000 1.143 218 M CA -0.464 54.584 55.300 -0.421 0.000 1.064 218 M CB 0.739 33.122 32.600 -0.362 0.000 1.429 218 M HN 0.847 nan 8.290 nan 0.000 0.418 219 G N 2.484 111.370 108.800 0.144 0.000 2.695 219 G HA2 0.488 4.448 3.960 0.001 0.000 0.213 219 G HA3 0.488 4.448 3.960 0.001 0.000 0.213 219 G C -0.315 174.708 174.900 0.205 0.000 1.406 219 G CA -0.885 44.308 45.100 0.155 0.000 1.049 219 G HN 0.776 nan 8.290 nan 0.000 0.573 220 R N -0.995 119.559 120.500 0.089 0.000 2.640 220 R HA 0.418 4.758 4.340 0.001 0.000 0.270 220 R C 0.876 177.258 176.300 0.136 0.000 1.024 220 R CA 0.680 56.824 56.100 0.074 0.000 1.085 220 R CB 0.285 30.586 30.300 0.001 0.000 0.963 220 R HN 1.481 nan 8.270 nan 0.000 0.426 221 G N 1.190 110.060 108.800 0.117 0.000 2.284 221 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 221 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 221 G C -0.526 174.386 174.900 0.020 0.000 1.009 221 G CA -0.114 45.004 45.100 0.029 0.000 0.625 221 G HN 0.611 nan 8.290 nan 0.000 0.501 222 Y N 1.697 122.135 120.300 0.231 0.000 2.320 222 Y HA 0.674 5.225 4.550 0.001 0.000 0.324 222 Y C 0.677 176.851 175.900 0.456 0.000 1.190 222 Y CA 0.121 58.432 58.100 0.351 0.000 1.215 222 Y CB 1.845 40.556 38.460 0.418 0.000 1.221 222 Y HN 0.523 nan 8.280 nan 0.000 0.486 223 A N 2.650 125.805 122.820 0.559 0.000 2.365 223 A HA 0.693 5.013 4.320 0.001 0.000 0.318 223 A C -2.128 175.517 177.584 0.103 0.000 1.091 223 A CA -0.574 51.623 52.037 0.267 0.000 0.763 223 A CB 0.803 19.801 19.000 -0.003 0.000 1.248 223 A HN 0.803 nan 8.150 nan 0.000 0.442 224 W N 2.581 123.545 121.300 -0.561 0.000 3.042 224 W HA 0.662 5.322 4.660 0.001 0.000 0.337 224 W C -2.559 173.634 176.519 -0.544 0.000 1.086 224 W CA -0.662 56.246 57.345 -0.727 0.000 1.236 224 W CB 1.256 29.984 29.460 -1.220 0.000 1.381 224 W HN 0.551 nan 8.180 nan 0.000 0.472 225 L N 5.787 126.421 121.223 -0.983 0.000 2.385 225 L HA 0.333 4.673 4.340 0.001 0.000 0.273 225 L C -0.368 175.888 176.870 -1.024 0.000 0.990 225 L CA -0.669 53.618 54.840 -0.921 0.000 0.821 225 L CB 1.919 43.685 42.059 -0.489 0.000 1.279 225 L HN 0.314 nan 8.230 nan 0.000 0.412 226 D N 1.846 121.681 120.400 -0.942 0.000 2.456 226 D HA 0.127 4.767 4.640 0.001 0.000 0.219 226 D C -0.532 175.573 176.300 -0.325 0.000 1.126 226 D CA -0.246 53.429 54.000 -0.542 0.000 0.890 226 D CB 0.990 41.541 40.800 -0.416 0.000 1.025 226 D HN 0.423 nan 8.370 nan 0.000 0.511 227 T N 2.767 117.168 114.554 -0.254 0.000 3.455 227 T HA 0.419 4.770 4.350 0.001 0.000 0.286 227 T C 1.079 175.698 174.700 -0.135 0.000 1.157 227 T CA -0.413 61.576 62.100 -0.185 0.000 1.090 227 T CB 0.633 69.403 68.868 -0.162 0.000 1.112 227 T HN 0.441 nan 8.240 nan 0.000 0.779 228 G N 1.676 110.388 108.800 -0.145 0.000 3.581 228 G HA2 0.288 4.248 3.960 0.001 0.000 0.248 228 G HA3 0.288 4.248 3.960 0.001 0.000 0.248 228 G C 0.410 175.202 174.900 -0.180 0.000 1.037 228 G CA -0.266 44.751 45.100 -0.138 0.000 0.902 228 G HN 0.687 nan 8.290 nan 0.000 0.512 229 T N -3.822 110.623 114.554 -0.182 0.000 2.906 229 T HA 0.410 4.760 4.350 0.001 0.000 0.295 229 T C 0.830 175.419 174.700 -0.184 0.000 1.075 229 T CA -0.576 61.391 62.100 -0.222 0.000 1.005 229 T CB 1.779 70.562 68.868 -0.140 0.000 1.136 229 T HN -0.001 nan 8.240 nan 0.000 0.498 230 H N 0.468 119.516 119.070 -0.037 0.000 2.353 230 H HA -0.110 4.447 4.556 0.001 0.000 0.298 230 H C 2.072 177.381 175.328 -0.032 0.000 1.103 230 H CA 2.287 58.320 56.048 -0.026 0.000 1.293 230 H CB -0.132 29.622 29.762 -0.014 0.000 1.372 230 H HN 0.627 nan 8.280 nan 0.000 0.501 231 Q N 0.994 120.837 119.800 0.072 0.000 2.079 231 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 231 Q C 2.560 178.548 176.000 -0.019 0.000 0.974 231 Q CA 2.064 57.880 55.803 0.022 0.000 0.840 231 Q CB -0.178 28.563 28.738 0.005 0.000 0.898 231 Q HN 0.473 nan 8.270 nan 0.000 0.430 232 S N -0.692 114.975 115.700 -0.054 0.000 2.414 232 S HA -0.080 4.390 4.470 0.001 0.000 0.227 232 S C 1.816 176.361 174.600 -0.091 0.000 1.022 232 S CA 0.764 58.908 58.200 -0.094 0.000 0.958 232 S CB -0.461 62.655 63.200 -0.140 0.000 0.797 232 S HN 0.347 nan 8.310 nan 0.000 0.493 233 L N 1.790 122.973 121.223 -0.066 0.000 2.012 233 L HA 0.156 4.496 4.340 0.001 0.000 0.210 233 L C 2.187 179.043 176.870 -0.023 0.000 1.073 233 L CA 1.634 56.445 54.840 -0.047 0.000 0.748 233 L CB -0.781 41.271 42.059 -0.011 0.000 0.891 233 L HN 0.477 nan 8.230 nan 0.000 0.431 234 I N -1.213 119.357 120.570 -0.001 0.000 2.546 234 I HA -0.213 3.957 4.170 0.001 0.000 0.255 234 I C 2.156 178.270 176.117 -0.006 0.000 1.163 234 I CA 0.820 62.124 61.300 0.007 0.000 1.457 234 I CB 0.032 38.043 38.000 0.018 0.000 1.092 234 I HN 0.424 nan 8.210 nan 0.000 0.434 235 E N 0.712 120.899 120.200 -0.022 0.000 2.107 235 E HA -0.175 4.175 4.350 0.001 0.000 0.191 235 E C 2.238 178.832 176.600 -0.009 0.000 0.982 235 E CA 1.122 57.507 56.400 -0.024 0.000 0.809 235 E CB -0.083 29.586 29.700 -0.051 0.000 0.756 235 E HN 0.577 nan 8.360 nan 0.000 0.459 236 A N 0.965 123.760 122.820 -0.040 0.000 1.855 236 A HA -0.171 4.150 4.320 0.001 0.000 0.215 236 A C 2.361 179.945 177.584 0.000 0.000 1.191 236 A CA 1.573 53.591 52.037 -0.031 0.000 0.613 236 A CB -0.560 18.362 19.000 -0.131 0.000 0.829 236 A HN 0.108 nan 8.150 nan 0.000 0.442 237 S N 0.674 116.366 115.700 -0.014 0.000 2.359 237 S HA -0.200 4.271 4.470 0.001 0.000 0.223 237 S C 1.943 176.515 174.600 -0.047 0.000 1.039 237 S CA 1.578 59.790 58.200 0.019 0.000 1.042 237 S CB -0.530 62.706 63.200 0.060 0.000 0.915 237 S HN 0.658 nan 8.310 nan 0.000 0.439 238 N N 0.667 119.346 118.700 -0.035 0.000 2.166 238 N HA -0.057 4.684 4.740 0.001 0.000 0.186 238 N C 1.436 176.904 175.510 -0.070 0.000 1.019 238 N CA 0.858 53.866 53.050 -0.070 0.000 0.856 238 N CB -0.512 37.960 38.487 -0.024 0.000 0.993 238 N HN 0.420 nan 8.380 nan 0.000 0.426 239 F N 2.025 121.884 119.950 -0.151 0.000 2.102 239 F HA -0.088 4.440 4.527 0.001 0.000 0.298 239 F C 2.004 177.679 175.800 -0.208 0.000 1.105 239 F CA 0.968 58.868 58.000 -0.165 0.000 1.239 239 F CB -0.324 38.582 39.000 -0.157 0.000 0.991 239 F HN -0.144 nan 8.300 nan 0.000 0.474 240 I N 1.099 121.409 120.570 -0.434 0.000 2.179 240 I HA -0.249 3.922 4.170 0.001 0.000 0.242 240 I C 2.800 178.611 176.117 -0.510 0.000 1.088 240 I CA 1.498 62.507 61.300 -0.485 0.000 1.357 240 I CB -2.187 35.747 38.000 -0.110 0.000 1.051 240 I HN 0.261 nan 8.210 nan 0.000 0.409 241 A N 0.305 122.742 122.820 -0.638 0.000 1.908 241 A HA -0.217 4.103 4.320 0.001 0.000 0.218 241 A C 2.455 179.732 177.584 -0.511 0.000 1.181 241 A CA 2.522 53.993 52.037 -0.943 0.000 0.627 241 A CB -1.125 17.221 19.000 -1.089 0.000 0.818 241 A HN 0.421 nan 8.150 nan 0.000 0.445 242 T N 0.362 114.690 114.554 -0.377 0.000 2.708 242 T HA -0.108 4.243 4.350 0.001 0.000 0.266 242 T C 1.814 176.354 174.700 -0.266 0.000 1.037 242 T CA 1.471 63.418 62.100 -0.254 0.000 1.146 242 T CB -0.284 68.490 68.868 -0.157 0.000 0.865 242 T HN 0.295 nan 8.240 nan 0.000 0.435 243 I N 1.577 121.904 120.570 -0.405 0.000 2.179 243 I HA -0.104 4.066 4.170 0.001 0.000 0.242 243 I C 2.429 178.397 176.117 -0.249 0.000 1.088 243 I CA 1.467 62.541 61.300 -0.377 0.000 1.357 243 I CB -1.173 36.414 38.000 -0.687 0.000 1.051 243 I HN 0.420 nan 8.210 nan 0.000 0.409 244 E N 0.232 120.266 120.200 -0.276 0.000 2.072 244 E HA -0.245 4.106 4.350 0.001 0.000 0.191 244 E C 2.057 178.581 176.600 -0.126 0.000 0.985 244 E CA 1.110 57.396 56.400 -0.190 0.000 0.801 244 E CB -0.114 29.474 29.700 -0.186 0.000 0.750 244 E HN 0.546 nan 8.360 nan 0.000 0.452 245 E N 0.871 120.986 120.200 -0.142 0.000 2.107 245 E HA -0.146 4.204 4.350 0.001 0.000 0.191 245 E C 2.122 178.689 176.600 -0.056 0.000 0.982 245 E CA 0.593 56.943 56.400 -0.083 0.000 0.809 245 E CB 0.247 29.890 29.700 -0.096 0.000 0.756 245 E HN 0.021 nan 8.360 nan 0.000 0.459 246 R N -0.094 120.363 120.500 -0.071 0.000 2.100 246 R HA 0.036 4.377 4.340 0.001 0.000 0.220 246 R C 1.777 178.066 176.300 -0.019 0.000 1.091 246 R CA 0.912 56.987 56.100 -0.040 0.000 0.986 246 R CB 0.027 30.300 30.300 -0.044 0.000 0.888 246 R HN 0.330 nan 8.270 nan 0.000 0.444 247 Q N -0.798 118.988 119.800 -0.023 0.000 2.217 247 Q HA 0.166 4.506 4.340 0.001 0.000 0.217 247 Q C 0.218 176.234 176.000 0.027 0.000 0.844 247 Q CA 0.246 56.054 55.803 0.008 0.000 0.957 247 Q CB 1.305 30.053 28.738 0.017 0.000 1.127 247 Q HN 0.439 nan 8.270 nan 0.000 0.503 248 G N 1.974 110.786 108.800 0.020 0.000 2.273 248 G HA2 -0.240 3.720 3.960 0.001 0.000 0.280 248 G HA3 -0.240 3.720 3.960 0.001 0.000 0.280 248 G C -0.267 174.710 174.900 0.128 0.000 1.047 248 G CA 0.814 45.956 45.100 0.069 0.000 0.869 248 G HN 0.272 nan 8.290 nan 0.000 0.502 249 L N -4.321 116.930 121.223 0.047 0.000 2.376 249 L HA 0.922 5.262 4.340 0.001 0.000 0.258 249 L C -0.295 176.477 176.870 -0.163 0.000 1.013 249 L CA -1.838 53.040 54.840 0.063 0.000 0.822 249 L CB 1.228 43.339 42.059 0.087 0.000 1.388 249 L HN -0.027 nan 8.230 nan 0.000 0.413 250 K N 0.782 121.011 120.400 -0.285 0.000 2.130 250 K HA 0.716 5.037 4.320 0.001 0.000 0.268 250 K C -1.201 175.319 176.600 -0.133 0.000 0.983 250 K CA -0.914 55.149 56.287 -0.374 0.000 0.893 250 K CB 2.292 34.389 32.500 -0.672 0.000 1.066 250 K HN 0.502 nan 8.250 nan 0.000 0.450 251 V N 2.322 122.185 119.914 -0.086 0.000 2.407 251 V HA 0.034 4.155 4.120 0.001 0.000 0.278 251 V C 0.116 176.209 176.094 -0.002 0.000 1.037 251 V CA -0.344 61.988 62.300 0.053 0.000 0.900 251 V CB 1.103 32.975 31.823 0.082 0.000 0.983 251 V HN 0.990 nan 8.190 nan 0.000 0.459 252 S N 2.154 117.854 115.700 0.000 0.000 3.631 252 S HA -0.193 4.278 4.470 0.001 0.000 0.366 252 S C 0.229 174.690 174.600 -0.231 0.000 0.993 252 S CA 0.643 58.766 58.200 -0.129 0.000 1.167 252 S CB -1.122 61.951 63.200 -0.212 0.000 0.909 252 S HN 1.042 nan 8.310 nan 0.000 0.478 253 C N 2.225 121.414 119.300 -0.184 0.000 2.200 253 C HA 0.480 4.940 4.460 0.001 0.000 0.328 253 C C -0.559 174.267 174.990 -0.272 0.000 1.148 253 C CA -2.068 56.837 59.018 -0.188 0.000 1.624 253 C CB -0.099 27.504 27.740 -0.229 0.000 2.167 253 C HN 0.385 nan 8.230 nan 0.000 0.484 254 P HA -0.092 nan 4.420 nan 0.000 0.218 254 P C 1.116 177.948 177.300 -0.780 0.000 1.149 254 P CA 1.467 64.072 63.100 -0.825 0.000 0.817 254 P CB 0.250 30.949 31.700 -1.667 0.000 0.785 255 E N -0.259 119.590 120.200 -0.585 0.000 2.072 255 E HA -0.196 4.154 4.350 0.001 0.000 0.191 255 E C 2.055 178.613 176.600 -0.071 0.000 0.985 255 E CA 1.058 57.309 56.400 -0.248 0.000 0.801 255 E CB -0.661 29.080 29.700 0.068 0.000 0.750 255 E HN 0.425 nan 8.360 nan 0.000 0.452 256 E N 0.582 120.754 120.200 -0.046 0.000 2.077 256 E HA -0.187 4.164 4.350 0.001 0.000 0.193 256 E C 1.952 178.544 176.600 -0.013 0.000 0.989 256 E CA 1.020 57.447 56.400 0.046 0.000 0.800 256 E CB -0.076 29.678 29.700 0.089 0.000 0.746 256 E HN 0.252 nan 8.360 nan 0.000 0.452 257 I N 1.034 121.520 120.570 -0.140 0.000 2.202 257 I HA -0.220 3.951 4.170 0.001 0.000 0.242 257 I C 2.622 178.520 176.117 -0.364 0.000 1.091 257 I CA 0.979 62.145 61.300 -0.225 0.000 1.368 257 I CB -0.347 37.514 38.000 -0.232 0.000 1.058 257 I HN 0.192 nan 8.210 nan 0.000 0.410 258 A N 0.539 123.173 122.820 -0.309 0.000 1.978 258 A HA -0.269 4.052 4.320 0.001 0.000 0.220 258 A C 2.213 179.707 177.584 -0.150 0.000 1.170 258 A CA 1.654 53.520 52.037 -0.284 0.000 0.636 258 A CB -0.884 18.160 19.000 0.074 0.000 0.810 258 A HN 0.491 nan 8.150 nan 0.000 0.448 259 F N 0.244 120.096 119.950 -0.164 0.000 2.149 259 F HA -0.014 4.513 4.527 0.001 0.000 0.294 259 F C 2.252 177.978 175.800 -0.123 0.000 1.095 259 F CA 1.302 59.249 58.000 -0.089 0.000 1.276 259 F CB -0.094 38.878 39.000 -0.048 0.000 1.023 259 F HN 0.027 nan 8.300 nan 0.000 0.480 260 R N 0.815 121.139 120.500 -0.293 0.000 2.189 260 R HA -0.009 4.331 4.340 0.001 0.000 0.218 260 R C 1.487 177.572 176.300 -0.359 0.000 1.074 260 R CA 0.847 56.725 56.100 -0.371 0.000 0.991 260 R CB -0.578 29.618 30.300 -0.173 0.000 0.883 260 R HN 0.366 nan 8.270 nan 0.000 0.457 261 K N 0.797 120.938 120.400 -0.432 0.000 2.410 261 K HA 0.094 4.414 4.320 0.001 0.000 0.200 261 K C -0.215 176.232 176.600 -0.255 0.000 1.023 261 K CA -0.213 55.821 56.287 -0.422 0.000 1.149 261 K CB 0.247 32.313 32.500 -0.722 0.000 0.859 261 K HN 0.008 nan 8.250 nan 0.000 0.514 262 N N 0.279 118.837 118.700 -0.236 0.000 2.725 262 N HA -0.203 4.537 4.740 0.001 0.000 0.249 262 N C 0.180 175.832 175.510 0.237 0.000 1.103 262 N CA 0.875 53.899 53.050 -0.043 0.000 0.707 262 N CB -1.977 36.492 38.487 -0.029 0.000 1.043 262 N HN 0.355 nan 8.380 nan 0.000 0.553 263 F N 0.039 119.998 119.950 0.016 0.000 2.325 263 F HA 0.040 4.567 4.527 0.001 0.000 0.299 263 F C 1.573 177.430 175.800 0.096 0.000 1.090 263 F CA 0.298 58.334 58.000 0.060 0.000 1.392 263 F CB 0.107 39.156 39.000 0.082 0.000 1.053 263 F HN 0.158 nan 8.300 nan 0.000 0.521 264 I N -2.080 118.668 120.570 0.296 0.000 3.006 264 I HA 0.401 4.571 4.170 0.001 0.000 0.306 264 I C -1.238 175.054 176.117 0.290 0.000 1.250 264 I CA -1.338 60.123 61.300 0.267 0.000 0.996 264 I CB 1.952 40.130 38.000 0.296 0.000 1.261 264 I HN -0.181 nan 8.210 nan 0.000 0.442 265 N N 2.950 121.808 118.700 0.263 0.000 2.538 265 N HA 0.536 5.276 4.740 0.001 0.000 0.292 265 N C 0.727 176.432 175.510 0.326 0.000 1.262 265 N CA -0.172 53.064 53.050 0.309 0.000 0.976 265 N CB 0.880 39.477 38.487 0.183 0.000 1.161 265 N HN 0.802 nan 8.380 nan 0.000 0.598 266 A N -1.041 121.956 122.820 0.295 0.000 2.019 266 A HA -0.154 4.167 4.320 0.001 0.000 0.219 266 A C 1.887 179.455 177.584 -0.027 0.000 1.164 266 A CA 1.055 53.094 52.037 0.004 0.000 0.644 266 A CB -0.648 18.375 19.000 0.038 0.000 0.805 266 A HN 0.657 nan 8.150 nan 0.000 0.449 267 Q N -0.259 119.567 119.800 0.044 0.000 2.046 267 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 267 Q C 2.128 178.151 176.000 0.038 0.000 0.975 267 Q CA 1.732 57.555 55.803 0.032 0.000 0.836 267 Q CB -0.467 28.298 28.738 0.046 0.000 0.896 267 Q HN 0.832 nan 8.270 nan 0.000 0.428 268 Q N 0.036 119.879 119.800 0.072 0.000 2.181 268 Q HA -0.107 4.233 4.340 0.001 0.000 0.205 268 Q C 2.249 178.300 176.000 0.085 0.000 0.980 268 Q CA 1.234 57.091 55.803 0.091 0.000 0.862 268 Q CB -0.048 28.771 28.738 0.135 0.000 0.905 268 Q HN 0.128 nan 8.270 nan 0.000 0.429 269 V N 0.790 120.730 119.914 0.042 0.000 2.307 269 V HA -0.263 3.858 4.120 0.001 0.000 0.245 269 V C 2.082 178.172 176.094 -0.007 0.000 1.045 269 V CA 1.632 63.926 62.300 -0.010 0.000 1.024 269 V CB -0.404 31.286 31.823 -0.221 0.000 0.651 269 V HN 0.349 nan 8.190 nan 0.000 0.449 270 I N -0.011 120.540 120.570 -0.032 0.000 2.208 270 I HA -0.270 3.901 4.170 0.001 0.000 0.245 270 I C 2.551 178.677 176.117 0.015 0.000 1.097 270 I CA 1.725 63.015 61.300 -0.016 0.000 1.363 270 I CB -0.457 37.530 38.000 -0.021 0.000 1.051 270 I HN 0.417 nan 8.210 nan 0.000 0.413 271 E N 0.594 120.810 120.200 0.027 0.000 2.106 271 E HA -0.188 4.163 4.350 0.001 0.000 0.192 271 E C 2.308 178.936 176.600 0.046 0.000 0.984 271 E CA 1.109 57.528 56.400 0.032 0.000 0.806 271 E CB -0.163 29.556 29.700 0.033 0.000 0.750 271 E HN 0.527 nan 8.360 nan 0.000 0.458 272 L N 0.538 121.805 121.223 0.073 0.000 2.156 272 L HA -0.051 4.289 4.340 0.001 0.000 0.208 272 L C 2.474 179.406 176.870 0.102 0.000 1.095 272 L CA 0.687 55.592 54.840 0.109 0.000 0.770 272 L CB -0.287 41.890 42.059 0.197 0.000 0.914 272 L HN 0.089 nan 8.230 nan 0.000 0.439 273 A N 0.182 123.054 122.820 0.086 0.000 2.119 273 A HA 0.013 4.334 4.320 0.001 0.000 0.217 273 A C 2.332 179.951 177.584 0.059 0.000 1.153 273 A CA 1.092 53.182 52.037 0.088 0.000 0.692 273 A CB -0.881 18.158 19.000 0.065 0.000 0.799 273 A HN 0.415 nan 8.150 nan 0.000 0.458 274 G N 1.026 109.850 108.800 0.041 0.000 2.514 274 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 274 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 274 G C -0.187 174.725 174.900 0.019 0.000 1.198 274 G CA 1.352 46.467 45.100 0.025 0.000 0.780 274 G HN 0.498 nan 8.290 nan 0.000 0.565 275 P HA 0.002 nan 4.420 nan 0.000 0.217 275 P C 1.547 178.843 177.300 -0.007 0.000 1.150 275 P CA 0.791 63.890 63.100 -0.002 0.000 0.832 275 P CB -0.126 31.569 31.700 -0.010 0.000 0.787 276 L N -0.855 120.369 121.223 0.002 0.000 2.627 276 L HA 0.107 4.448 4.340 0.001 0.000 0.232 276 L C 1.915 178.813 176.870 0.046 0.000 1.150 276 L CA 0.372 55.212 54.840 -0.001 0.000 0.917 276 L CB -0.875 41.169 42.059 -0.024 0.000 1.104 276 L HN 0.018 nan 8.230 nan 0.000 0.445 277 S N -0.878 114.845 115.700 0.037 0.000 2.515 277 S HA -0.116 4.355 4.470 0.001 0.000 0.231 277 S C 1.717 176.338 174.600 0.034 0.000 0.987 277 S CA 0.535 58.760 58.200 0.042 0.000 0.936 277 S CB -0.146 63.072 63.200 0.029 0.000 0.766 277 S HN 0.422 nan 8.310 nan 0.000 0.528 278 K N 1.463 121.877 120.400 0.023 0.000 2.487 278 K HA 0.106 4.426 4.320 0.001 0.000 0.192 278 K C 0.182 176.796 176.600 0.024 0.000 1.027 278 K CA 0.421 56.719 56.287 0.017 0.000 1.054 278 K CB -0.017 32.486 32.500 0.004 0.000 0.824 278 K HN 0.780 nan 8.250 nan 0.000 0.510 279 N N -2.165 116.559 118.700 0.041 0.000 3.157 279 N HA 0.097 4.838 4.740 0.001 0.000 0.291 279 N C -0.339 175.225 175.510 0.090 0.000 1.515 279 N CA -0.692 52.389 53.050 0.052 0.000 0.807 279 N CB 0.344 38.852 38.487 0.036 0.000 1.672 279 N HN -0.358 nan 8.380 nan 0.000 0.592 280 D N -1.344 119.112 120.400 0.094 0.000 2.317 280 D HA -0.040 4.600 4.640 0.001 0.000 0.211 280 D C 0.987 177.384 176.300 0.161 0.000 0.966 280 D CA 0.753 54.819 54.000 0.111 0.000 0.876 280 D CB -0.282 40.571 40.800 0.088 0.000 0.927 280 D HN 0.526 nan 8.370 nan 0.000 0.519 281 Y N 1.368 121.686 120.300 0.030 0.000 2.114 281 Y HA -0.181 4.369 4.550 0.001 0.000 0.284 281 Y C 2.468 178.427 175.900 0.100 0.000 1.143 281 Y CA 1.800 59.926 58.100 0.043 0.000 1.135 281 Y CB -0.200 38.261 38.460 0.002 0.000 0.980 281 Y HN 0.007 nan 8.280 nan 0.000 0.499 282 G N -0.045 108.966 108.800 0.351 0.000 2.440 282 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 282 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 282 G C 1.549 176.549 174.900 0.166 0.000 1.154 282 G CA 1.118 46.355 45.100 0.229 0.000 0.767 282 G HN 0.356 nan 8.290 nan 0.000 0.552 283 K N -0.864 119.623 120.400 0.144 0.000 2.148 283 K HA -0.027 4.293 4.320 0.001 0.000 0.204 283 K C 2.134 178.793 176.600 0.098 0.000 1.050 283 K CA 0.876 57.221 56.287 0.096 0.000 0.942 283 K CB -0.263 32.286 32.500 0.082 0.000 0.724 283 K HN 0.429 nan 8.250 nan 0.000 0.446 284 Y N 1.898 122.204 120.300 0.009 0.000 2.114 284 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 284 Y C 1.793 177.670 175.900 -0.038 0.000 1.143 284 Y CA 1.364 59.446 58.100 -0.029 0.000 1.135 284 Y CB -0.241 38.172 38.460 -0.079 0.000 0.980 284 Y HN -0.103 nan 8.280 nan 0.000 0.499 285 L N -0.304 120.986 121.223 0.112 0.000 2.081 285 L HA -0.295 4.046 4.340 0.001 0.000 0.212 285 L C 2.401 179.190 176.870 -0.135 0.000 1.080 285 L CA 1.419 56.254 54.840 -0.009 0.000 0.754 285 L CB -0.687 41.438 42.059 0.110 0.000 0.893 285 L HN 0.351 nan 8.230 nan 0.000 0.433 286 L N -0.660 120.515 121.223 -0.080 0.000 2.072 286 L HA -0.172 4.169 4.340 0.001 0.000 0.205 286 L C 2.613 179.404 176.870 -0.133 0.000 1.079 286 L CA 1.217 56.000 54.840 -0.095 0.000 0.752 286 L CB -0.417 41.618 42.059 -0.040 0.000 0.906 286 L HN 0.176 nan 8.230 nan 0.000 0.436 287 K N -0.120 120.191 120.400 -0.149 0.000 2.057 287 K HA -0.223 4.097 4.320 0.001 0.000 0.207 287 K C 2.132 178.598 176.600 -0.223 0.000 1.049 287 K CA 1.628 57.816 56.287 -0.165 0.000 0.931 287 K CB -0.218 32.184 32.500 -0.163 0.000 0.714 287 K HN 0.258 nan 8.250 nan 0.000 0.440 288 M N 1.395 120.784 119.600 -0.351 0.000 2.080 288 M HA -0.151 4.329 4.480 0.001 0.000 0.260 288 M C 1.707 177.883 176.300 -0.207 0.000 1.068 288 M CA 1.845 56.954 55.300 -0.318 0.000 1.109 288 M CB -0.094 32.264 32.600 -0.403 0.000 1.342 288 M HN 0.052 nan 8.290 nan 0.000 0.405 289 V N -0.715 119.026 119.914 -0.289 0.000 3.611 289 V HA 0.154 4.275 4.120 0.001 0.000 0.281 289 V C 0.306 176.332 176.094 -0.112 0.000 1.247 289 V CA 0.682 62.801 62.300 -0.302 0.000 1.198 289 V CB -2.048 29.523 31.823 -0.421 0.000 0.977 289 V HN 0.599 nan 8.190 nan 0.000 0.445 290 K N 0.000 120.352 120.400 -0.080 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 290 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543