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 2w3y_1_A DATA FIRST_RESID 8 DATA SEQUENCE QDVDLYFQNI HGXXXRLASN ETFDIVPGLS KDGAVQYQTY QFNEAPKHLQ DATA SEQUENCE KQVKAGRILM ERFVAVASAA VNKKAPSNKE KYHYDIWKEV SNQLIPAFFT DATA SEQUENCE DPIKGEQNLN TTVKGVEVAK SVIQFAGNVI AGNVTGFATF LQNFGNGLSA DATA SEQUENCE EMNKTQANYN YLYAYSTHDL FQDTSGNVFY KPRFLIYGTH FKQEQKKIAT DATA SEQUENCE SCASYQEVNL EFGVDTVGGT FRIEEYFSNE TFKKKVDNFL DKYEGKAIDD DATA SEQUENCE ADSYFDDIFN GVKPNKNYVY 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.065 176.000 0.109 0.000 1.003 8 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 8 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 9 D N 0.485 120.924 120.400 0.065 0.000 2.219 9 D HA -0.069 4.864 4.640 0.488 0.000 0.205 9 D C 1.729 178.116 176.300 0.144 0.000 0.970 9 D CA 1.037 55.089 54.000 0.086 0.000 0.851 9 D CB -0.390 40.433 40.800 0.038 0.000 0.943 9 D HN 0.114 nan 8.370 nan 0.000 0.488 10 V N 1.041 121.022 119.914 0.111 0.000 2.307 10 V HA -0.227 4.186 4.120 0.488 0.000 0.245 10 V C 2.270 178.637 176.094 0.454 0.000 1.045 10 V CA 1.918 64.349 62.300 0.218 0.000 1.024 10 V CB -0.915 30.881 31.823 -0.045 0.000 0.651 10 V HN 0.107 nan 8.190 nan 0.000 0.449 11 D N 0.685 121.329 120.400 0.407 0.000 2.116 11 D HA -0.200 4.733 4.640 0.488 0.000 0.193 11 D C 1.967 178.510 176.300 0.404 0.000 0.998 11 D CA 1.748 56.061 54.000 0.522 0.000 0.836 11 D CB -0.248 40.824 40.800 0.454 0.000 0.951 11 D HN 0.416 nan 8.370 nan 0.000 0.449 12 L N -0.841 120.559 121.223 0.295 0.000 2.093 12 L HA -0.142 4.491 4.340 0.488 0.000 0.208 12 L C 2.343 179.325 176.870 0.188 0.000 1.085 12 L CA 1.086 56.055 54.840 0.214 0.000 0.755 12 L CB -0.732 41.422 42.059 0.158 0.000 0.904 12 L HN 0.175 nan 8.230 nan 0.000 0.435 13 Y N 0.300 120.674 120.300 0.123 0.000 2.128 13 Y HA -0.290 4.552 4.550 0.486 0.000 0.284 13 Y C 2.296 178.140 175.900 -0.094 0.000 1.154 13 Y CA 1.641 59.757 58.100 0.027 0.000 1.149 13 Y CB -0.322 38.178 38.460 0.066 0.000 0.976 13 Y HN -0.052 nan 8.280 nan 0.000 0.505 14 F N 0.048 119.925 119.950 -0.122 0.000 2.206 14 F HA -0.131 4.689 4.527 0.488 0.000 0.298 14 F C 2.598 178.202 175.800 -0.327 0.000 1.090 14 F CA 1.593 59.313 58.000 -0.466 0.000 1.323 14 F CB -0.847 37.565 39.000 -0.980 0.000 1.028 14 F HN 0.087 nan 8.300 nan 0.000 0.492 15 Q N 0.790 120.672 119.800 0.136 0.000 2.096 15 Q HA -0.241 4.392 4.340 0.488 0.000 0.204 15 Q C 2.096 178.126 176.000 0.049 0.000 0.982 15 Q CA 2.005 57.959 55.803 0.251 0.000 0.850 15 Q CB -0.543 28.352 28.738 0.262 0.000 0.901 15 Q HN 0.420 nan 8.270 nan 0.000 0.422 16 N N -0.526 118.124 118.700 -0.083 0.000 2.142 16 N HA -0.136 4.897 4.740 0.488 0.000 0.186 16 N C 1.795 177.143 175.510 -0.271 0.000 1.023 16 N CA 1.271 54.226 53.050 -0.160 0.000 0.852 16 N CB -0.065 38.307 38.487 -0.191 0.000 0.998 16 N HN 0.350 nan 8.380 nan 0.000 0.424 17 I N 0.415 120.702 120.570 -0.472 0.000 2.163 17 I HA -0.260 4.203 4.170 0.488 0.000 0.243 17 I C 1.412 177.232 176.117 -0.496 0.000 1.085 17 I CA 1.451 62.385 61.300 -0.610 0.000 1.347 17 I CB -0.311 37.119 38.000 -0.949 0.000 1.044 17 I HN 0.257 nan 8.210 nan 0.000 0.408 18 H N -0.168 118.746 119.070 -0.259 0.000 2.539 18 H HA 0.157 5.006 4.556 0.488 0.000 0.267 18 H C 1.339 176.609 175.328 -0.096 0.000 0.982 18 H CA 0.045 55.944 56.048 -0.248 0.000 1.146 18 H CB -0.056 29.459 29.762 -0.412 0.000 1.382 18 H HN 0.296 nan 8.280 nan 0.000 0.577 24 L N 1.878 122.974 121.223 -0.213 0.000 2.509 24 L HA 0.293 4.926 4.340 0.488 0.000 0.222 24 L C 0.919 177.692 176.870 -0.162 0.000 1.123 24 L CA 0.913 55.645 54.840 -0.181 0.000 0.856 24 L CB 0.202 42.174 42.059 -0.145 0.000 0.985 24 L HN 0.728 nan 8.230 nan 0.000 0.456 25 A N -0.691 122.032 122.820 -0.163 0.000 2.477 25 A HA 0.239 4.852 4.320 0.488 0.000 0.246 25 A C 1.576 179.069 177.584 -0.151 0.000 1.078 25 A CA 0.595 52.549 52.037 -0.138 0.000 0.770 25 A CB 0.175 19.100 19.000 -0.125 0.000 1.011 25 A HN 0.426 nan 8.150 nan 0.000 0.494 26 S N 1.754 117.382 115.700 -0.120 0.000 2.442 26 S HA -0.214 4.549 4.470 0.488 0.000 0.236 26 S C 1.001 175.532 174.600 -0.114 0.000 1.007 26 S CA 1.432 59.563 58.200 -0.114 0.000 0.965 26 S CB -0.711 62.437 63.200 -0.087 0.000 0.773 26 S HN 0.901 nan 8.310 nan 0.000 0.504 27 N N 0.682 119.317 118.700 -0.109 0.000 2.398 27 N HA 0.128 5.161 4.740 0.488 0.000 0.188 27 N C 1.374 176.801 175.510 -0.138 0.000 1.122 27 N CA 0.341 53.331 53.050 -0.100 0.000 0.866 27 N CB 0.027 38.469 38.487 -0.075 0.000 0.970 27 N HN 0.366 nan 8.380 nan 0.000 0.462 28 E N 0.264 120.345 120.200 -0.197 0.000 2.434 28 E HA 0.026 4.669 4.350 0.488 0.000 0.207 28 E C 0.088 176.375 176.600 -0.522 0.000 0.929 28 E CA 0.325 56.548 56.400 -0.296 0.000 1.001 28 E CB 0.401 29.944 29.700 -0.261 0.000 1.016 28 E HN 0.480 nan 8.360 nan 0.000 0.502 29 T N -0.074 114.221 114.554 -0.431 0.000 2.906 29 T HA 0.100 4.743 4.350 0.488 0.000 0.320 29 T C 0.292 174.707 174.700 -0.474 0.000 1.088 29 T CA -0.147 61.655 62.100 -0.497 0.000 1.120 29 T CB 0.164 68.880 68.868 -0.253 0.000 1.000 29 T HN -0.215 nan 8.240 nan 0.000 0.550 30 F N 0.971 120.857 119.950 -0.107 0.000 2.396 30 F HA 0.294 5.114 4.527 0.487 0.000 0.343 30 F C 1.070 176.858 175.800 -0.020 0.000 1.104 30 F CA -1.066 56.889 58.000 -0.075 0.000 1.161 30 F CB 0.220 39.143 39.000 -0.127 0.000 1.146 30 F HN 0.499 nan 8.300 nan 0.000 0.522 31 D N 3.306 123.819 120.400 0.189 0.000 2.472 31 D HA 0.130 5.063 4.640 0.488 0.000 0.237 31 D C 0.335 176.716 176.300 0.135 0.000 1.141 31 D CA 0.378 54.452 54.000 0.123 0.000 0.875 31 D CB 0.647 41.512 40.800 0.108 0.000 1.192 31 D HN 0.477 nan 8.370 nan 0.000 0.450 32 I N -2.178 118.458 120.570 0.110 0.000 2.947 32 I HA 0.435 4.898 4.170 0.488 0.000 0.314 32 I C -0.136 176.089 176.117 0.180 0.000 1.028 32 I CA -1.195 60.187 61.300 0.135 0.000 1.077 32 I CB 1.162 39.218 38.000 0.094 0.000 1.274 32 I HN -0.082 nan 8.210 nan 0.000 0.485 33 V N 3.542 123.610 119.914 0.256 0.000 2.529 33 V HA 0.163 4.576 4.120 0.488 0.000 0.292 33 V C -1.983 174.350 176.094 0.399 0.000 1.028 33 V CA -0.911 61.539 62.300 0.250 0.000 1.074 33 V CB -0.108 31.863 31.823 0.247 0.000 0.958 33 V HN 0.670 nan 8.190 nan 0.000 0.481 34 P HA 0.086 nan 4.420 nan 0.000 0.265 34 P C 1.051 178.671 177.300 0.533 0.000 1.193 34 P CA 0.305 63.649 63.100 0.407 0.000 0.765 34 P CB 0.754 32.662 31.700 0.346 0.000 0.823 35 G N 2.585 111.699 108.800 0.522 0.000 2.432 35 G HA2 -0.062 4.191 3.960 0.488 0.000 0.219 35 G HA3 -0.062 4.191 3.960 0.488 0.000 0.219 35 G C -0.029 175.156 174.900 0.476 0.000 1.135 35 G CA 0.698 46.103 45.100 0.509 0.000 0.767 35 G HN 0.471 nan 8.290 nan 0.000 0.550 36 L N 0.006 121.478 121.223 0.415 0.000 2.438 36 L HA 0.722 5.355 4.340 0.488 0.000 0.270 36 L C -0.705 176.291 176.870 0.209 0.000 0.972 36 L CA -0.625 54.407 54.840 0.319 0.000 0.831 36 L CB 2.365 44.591 42.059 0.278 0.000 1.273 36 L HN 0.020 nan 8.230 nan 0.000 0.405 37 S N 2.881 118.654 115.700 0.121 0.000 2.607 37 S HA 0.439 5.202 4.470 0.488 0.000 0.273 37 S C 0.464 175.106 174.600 0.070 0.000 1.148 37 S CA -0.111 58.128 58.200 0.065 0.000 0.833 37 S CB 1.468 64.672 63.200 0.007 0.000 1.130 37 S HN 0.825 nan 8.310 nan 0.000 0.470 38 K N 0.848 121.294 120.400 0.078 0.000 2.280 38 K HA -0.010 4.603 4.320 0.488 0.000 0.202 38 K C 0.119 176.771 176.600 0.088 0.000 1.047 38 K CA 1.490 57.849 56.287 0.121 0.000 0.942 38 K CB -0.278 32.270 32.500 0.080 0.000 0.739 38 K HN 0.439 nan 8.250 nan 0.000 0.457 39 D N 0.931 121.286 120.400 -0.076 0.000 2.340 39 D HA 0.140 5.073 4.640 0.488 0.000 0.220 39 D C 0.706 176.652 176.300 -0.590 0.000 1.039 39 D CA 0.886 54.780 54.000 -0.176 0.000 0.866 39 D CB 0.922 41.736 40.800 0.023 0.000 0.913 39 D HN 0.493 nan 8.370 nan 0.000 0.523 40 G N -0.459 107.742 108.800 -0.998 0.000 2.368 40 G HA2 0.439 4.692 3.960 0.488 0.000 0.302 40 G HA3 0.439 4.692 3.960 0.488 0.000 0.302 40 G C -1.790 172.583 174.900 -0.879 0.000 1.329 40 G CA -0.312 43.993 45.100 -1.325 0.000 0.935 40 G HN 0.251 nan 8.290 nan 0.000 0.590 41 A N -1.093 121.598 122.820 -0.215 0.000 2.435 41 A HA 0.897 5.509 4.320 0.488 0.000 0.304 41 A C -0.853 176.919 177.584 0.314 0.000 1.064 41 A CA -0.555 51.639 52.037 0.261 0.000 0.727 41 A CB 2.171 21.526 19.000 0.591 0.000 1.284 41 A HN 1.832 nan 8.150 nan 0.000 0.415 42 V N 1.771 121.822 119.914 0.229 0.000 2.444 42 V HA 0.414 4.827 4.120 0.488 0.000 0.294 42 V C -0.276 175.596 176.094 -0.370 0.000 1.022 42 V CA -0.467 61.719 62.300 -0.190 0.000 0.850 42 V CB 1.355 32.946 31.823 -0.388 0.000 0.992 42 V HN 0.945 nan 8.190 nan 0.000 0.426 43 Q N 3.669 123.153 119.800 -0.526 0.000 2.377 43 Q HA 0.384 5.017 4.340 0.488 0.000 0.249 43 Q C -1.428 174.258 176.000 -0.523 0.000 1.005 43 Q CA -0.100 55.359 55.803 -0.574 0.000 0.912 43 Q CB 0.484 28.582 28.738 -1.066 0.000 1.223 43 Q HN 0.630 nan 8.270 nan 0.000 0.459 44 Y N 3.065 123.306 120.300 -0.099 0.000 2.365 44 Y HA 0.328 5.175 4.550 0.495 0.000 0.340 44 Y C 0.170 176.035 175.900 -0.059 0.000 1.016 44 Y CA -0.179 57.933 58.100 0.020 0.000 1.196 44 Y CB 0.829 39.404 38.460 0.193 0.000 1.167 44 Y HN 0.418 nan 8.280 nan 0.000 0.509 45 Q N 1.905 121.712 119.800 0.012 0.000 2.421 45 Q HA 0.549 5.182 4.340 0.488 0.000 0.280 45 Q C -1.198 174.636 176.000 -0.276 0.000 1.085 45 Q CA -0.853 54.773 55.803 -0.294 0.000 0.807 45 Q CB 2.665 31.066 28.738 -0.562 0.000 1.405 45 Q HN 0.521 nan 8.270 nan 0.000 0.419 46 T N 1.870 116.191 114.554 -0.389 0.000 2.906 46 T HA 0.485 5.128 4.350 0.488 0.000 0.302 46 T C -1.247 173.361 174.700 -0.154 0.000 1.002 46 T CA -0.458 61.535 62.100 -0.178 0.000 0.988 46 T CB 0.129 68.980 68.868 -0.029 0.000 0.972 46 T HN 0.224 nan 8.240 nan 0.000 0.447 47 Y N 2.207 122.535 120.300 0.047 0.000 2.331 47 Y HA 0.523 5.364 4.550 0.486 0.000 0.338 47 Y C 0.434 176.165 175.900 -0.282 0.000 0.976 47 Y CA -1.522 56.501 58.100 -0.129 0.000 1.137 47 Y CB 1.306 39.616 38.460 -0.250 0.000 1.172 47 Y HN 0.527 nan 8.280 nan 0.000 0.478 48 Q N 3.285 123.016 119.800 -0.114 0.000 2.307 48 Q HA 0.499 5.131 4.340 0.488 0.000 0.262 48 Q C -1.863 174.024 176.000 -0.188 0.000 0.961 48 Q CA -0.703 55.012 55.803 -0.145 0.000 0.882 48 Q CB 0.796 29.486 28.738 -0.081 0.000 1.264 48 Q HN 0.541 nan 8.270 nan 0.000 0.446 49 F N 4.357 124.379 119.950 0.120 0.000 2.334 49 F HA 0.411 5.230 4.527 0.487 0.000 0.367 49 F C -0.211 175.514 175.800 -0.125 0.000 1.115 49 F CA -0.703 57.311 58.000 0.023 0.000 1.116 49 F CB 0.506 39.450 39.000 -0.093 0.000 1.230 49 F HN 0.586 nan 8.300 nan 0.000 0.484 50 N N 1.364 120.152 118.700 0.147 0.000 4.312 50 N HA -0.176 4.857 4.740 0.488 0.000 0.332 50 N C -0.661 174.838 175.510 -0.019 0.000 2.112 50 N CA -0.049 53.031 53.050 0.050 0.000 2.940 50 N CB 0.213 38.705 38.487 0.009 0.000 0.336 50 N HN 0.509 nan 8.380 nan 0.000 0.750 51 E N 0.486 120.673 120.200 -0.021 0.000 2.413 51 E HA 0.289 4.932 4.350 0.488 0.000 0.263 51 E C 0.404 176.957 176.600 -0.077 0.000 1.015 51 E CA 0.076 56.444 56.400 -0.054 0.000 0.916 51 E CB 0.562 30.238 29.700 -0.039 0.000 0.947 51 E HN 0.567 nan 8.360 nan 0.000 0.440 52 A N 5.235 127.986 122.820 -0.116 0.000 2.371 52 A HA 0.337 4.950 4.320 0.488 0.000 0.257 52 A C -1.955 175.558 177.584 -0.119 0.000 1.089 52 A CA -1.162 50.785 52.037 -0.150 0.000 0.794 52 A CB -0.141 18.726 19.000 -0.221 0.000 1.029 52 A HN 0.334 nan 8.150 nan 0.000 0.488 53 P HA 0.146 nan 4.420 nan 0.000 0.272 53 P C 0.086 177.334 177.300 -0.087 0.000 1.230 53 P CA -0.224 62.838 63.100 -0.063 0.000 0.788 53 P CB 0.645 32.343 31.700 -0.003 0.000 0.949 54 K N 0.911 121.317 120.400 0.010 0.000 2.107 54 K HA -0.240 4.373 4.320 0.488 0.000 0.211 54 K C 1.964 178.571 176.600 0.013 0.000 1.049 54 K CA 2.515 58.811 56.287 0.015 0.000 0.927 54 K CB -1.089 31.440 32.500 0.048 0.000 0.714 54 K HN 0.727 nan 8.250 nan 0.000 0.452 55 H N -1.341 117.712 119.070 -0.028 0.000 2.556 55 H HA 0.149 4.998 4.556 0.489 0.000 0.268 55 H C 1.194 176.492 175.328 -0.050 0.000 0.996 55 H CA 0.626 56.655 56.048 -0.031 0.000 1.157 55 H CB 0.042 29.797 29.762 -0.013 0.000 1.355 55 H HN 0.097 nan 8.280 nan 0.000 0.597 56 L N -0.241 120.727 121.223 -0.425 0.000 2.781 56 L HA 0.132 4.765 4.340 0.488 0.000 0.245 56 L C 1.938 178.632 176.870 -0.293 0.000 1.118 56 L CA 0.002 54.619 54.840 -0.372 0.000 0.918 56 L CB 0.136 41.940 42.059 -0.425 0.000 1.246 56 L HN 0.244 nan 8.230 nan 0.000 0.526 57 Q N 0.822 120.489 119.800 -0.222 0.000 2.096 57 Q HA -0.285 4.348 4.340 0.488 0.000 0.204 57 Q C 1.991 177.893 176.000 -0.164 0.000 0.982 57 Q CA 1.786 57.477 55.803 -0.186 0.000 0.850 57 Q CB -0.094 28.569 28.738 -0.124 0.000 0.901 57 Q HN 0.372 nan 8.270 nan 0.000 0.422 58 K N 1.118 121.442 120.400 -0.127 0.000 2.026 58 K HA -0.262 4.351 4.320 0.488 0.000 0.208 58 K C 2.157 178.709 176.600 -0.080 0.000 1.048 58 K CA 1.675 57.915 56.287 -0.077 0.000 0.929 58 K CB -0.071 32.399 32.500 -0.050 0.000 0.713 58 K HN 0.152 nan 8.250 nan 0.000 0.439 59 Q N 0.357 120.036 119.800 -0.203 0.000 2.096 59 Q HA -0.146 4.487 4.340 0.488 0.000 0.204 59 Q C 1.920 177.844 176.000 -0.126 0.000 0.982 59 Q CA 1.756 57.435 55.803 -0.207 0.000 0.850 59 Q CB 0.097 28.655 28.738 -0.299 0.000 0.901 59 Q HN 0.229 nan 8.270 nan 0.000 0.422 60 V N 0.883 120.548 119.914 -0.415 0.000 2.358 60 V HA -0.242 4.171 4.120 0.488 0.000 0.246 60 V C 2.134 178.074 176.094 -0.257 0.000 1.047 60 V CA 2.045 63.980 62.300 -0.609 0.000 1.035 60 V CB -0.426 30.997 31.823 -0.665 0.000 0.658 60 V HN 0.326 nan 8.190 nan 0.000 0.452 61 K N 0.288 120.588 120.400 -0.168 0.000 2.057 61 K HA -0.128 4.485 4.320 0.488 0.000 0.207 61 K C 2.286 178.866 176.600 -0.034 0.000 1.049 61 K CA 1.508 57.733 56.287 -0.104 0.000 0.931 61 K CB -0.414 32.041 32.500 -0.076 0.000 0.714 61 K HN 0.476 nan 8.250 nan 0.000 0.440 62 A N 1.020 123.878 122.820 0.064 0.000 1.898 62 A HA -0.066 4.547 4.320 0.488 0.000 0.216 62 A C 2.417 180.056 177.584 0.093 0.000 1.181 62 A CA 1.821 53.940 52.037 0.136 0.000 0.620 62 A CB -1.161 18.068 19.000 0.382 0.000 0.819 62 A HN 0.421 nan 8.150 nan 0.000 0.442 63 G N -0.470 108.446 108.800 0.194 0.000 2.418 63 G HA2 -0.234 4.019 3.960 0.488 0.000 0.217 63 G HA3 -0.234 4.019 3.960 0.488 0.000 0.217 63 G C 1.768 176.778 174.900 0.183 0.000 1.158 63 G CA 0.910 46.187 45.100 0.295 0.000 0.771 63 G HN 0.564 nan 8.290 nan 0.000 0.545 64 R N -0.271 120.180 120.500 -0.081 0.000 2.073 64 R HA -0.036 4.597 4.340 0.488 0.000 0.234 64 R C 2.517 178.773 176.300 -0.073 0.000 1.134 64 R CA 1.142 57.066 56.100 -0.294 0.000 0.952 64 R CB -0.358 29.683 30.300 -0.431 0.000 0.850 64 R HN 0.278 nan 8.270 nan 0.000 0.433 65 I N 1.200 121.731 120.570 -0.066 0.000 2.179 65 I HA -0.248 4.215 4.170 0.488 0.000 0.242 65 I C 2.396 178.469 176.117 -0.074 0.000 1.088 65 I CA 1.422 62.683 61.300 -0.064 0.000 1.357 65 I CB -1.155 36.804 38.000 -0.068 0.000 1.051 65 I HN 0.188 nan 8.210 nan 0.000 0.409 66 L N -0.489 120.669 121.223 -0.109 0.000 2.012 66 L HA -0.249 4.383 4.340 0.488 0.000 0.210 66 L C 2.705 179.565 176.870 -0.018 0.000 1.073 66 L CA 1.297 56.017 54.840 -0.201 0.000 0.748 66 L CB -0.489 41.322 42.059 -0.413 0.000 0.891 66 L HN 0.208 nan 8.230 nan 0.000 0.431 67 M N -0.725 118.946 119.600 0.117 0.000 2.132 67 M HA -0.163 4.610 4.480 0.488 0.000 0.263 67 M C 2.166 178.651 176.300 0.310 0.000 1.065 67 M CA 1.565 57.049 55.300 0.308 0.000 1.122 67 M CB -0.971 31.860 32.600 0.386 0.000 1.365 67 M HN 0.273 nan 8.290 nan 0.000 0.411 68 E N -0.284 120.027 120.200 0.185 0.000 2.110 68 E HA -0.186 4.457 4.350 0.488 0.000 0.193 68 E C 2.173 178.832 176.600 0.098 0.000 0.988 68 E CA 0.927 57.412 56.400 0.142 0.000 0.804 68 E CB -0.119 29.616 29.700 0.059 0.000 0.745 68 E HN 0.517 nan 8.360 nan 0.000 0.458 69 R N -0.151 120.360 120.500 0.019 0.000 2.075 69 R HA -0.083 4.550 4.340 0.488 0.000 0.232 69 R C 2.182 178.464 176.300 -0.030 0.000 1.126 69 R CA 1.032 57.086 56.100 -0.077 0.000 0.963 69 R CB -0.260 29.905 30.300 -0.225 0.000 0.858 69 R HN 0.114 nan 8.270 nan 0.000 0.435 70 F N 0.466 120.449 119.950 0.055 0.000 2.134 70 F HA -0.197 4.622 4.527 0.487 0.000 0.299 70 F C 2.378 178.389 175.800 0.352 0.000 1.097 70 F CA 1.098 59.167 58.000 0.115 0.000 1.264 70 F CB -0.569 38.450 39.000 0.031 0.000 1.001 70 F HN -0.231 nan 8.300 nan 0.000 0.479 71 V N -0.204 120.093 119.914 0.637 0.000 2.295 71 V HA -0.329 4.084 4.120 0.488 0.000 0.246 71 V C 2.564 178.933 176.094 0.458 0.000 1.049 71 V CA 1.870 64.539 62.300 0.614 0.000 1.024 71 V CB -1.413 30.679 31.823 0.447 0.000 0.648 71 V HN 0.361 nan 8.190 nan 0.000 0.447 72 A N -0.456 122.523 122.820 0.266 0.000 1.930 72 A HA -0.134 4.479 4.320 0.488 0.000 0.217 72 A C 2.393 180.098 177.584 0.201 0.000 1.175 72 A CA 1.848 53.979 52.037 0.157 0.000 0.627 72 A CB -0.627 18.389 19.000 0.026 0.000 0.815 72 A HN 0.325 nan 8.150 nan 0.000 0.443 73 V N -0.079 119.961 119.914 0.211 0.000 2.287 73 V HA -0.288 4.125 4.120 0.488 0.000 0.248 73 V C 3.071 179.400 176.094 0.391 0.000 1.053 73 V CA 2.075 64.525 62.300 0.250 0.000 1.027 73 V CB -1.210 30.690 31.823 0.128 0.000 0.646 73 V HN 0.622 nan 8.190 nan 0.000 0.447 74 A N -0.901 122.184 122.820 0.441 0.000 1.877 74 A HA -0.241 4.372 4.320 0.488 0.000 0.216 74 A C 2.561 180.192 177.584 0.080 0.000 1.186 74 A CA 2.264 54.543 52.037 0.403 0.000 0.620 74 A CB -0.875 18.479 19.000 0.591 0.000 0.822 74 A HN 0.480 nan 8.150 nan 0.000 0.443 75 S N -0.489 115.299 115.700 0.146 0.000 2.368 75 S HA -0.064 4.699 4.470 0.488 0.000 0.225 75 S C 2.149 176.720 174.600 -0.048 0.000 1.030 75 S CA 1.617 59.804 58.200 -0.021 0.000 0.999 75 S CB -0.459 63.004 63.200 0.439 0.000 0.844 75 S HN 0.810 nan 8.310 nan 0.000 0.459 76 A N 1.169 124.048 122.820 0.098 0.000 1.930 76 A HA 0.246 4.859 4.320 0.488 0.000 0.217 76 A C 2.443 180.067 177.584 0.067 0.000 1.175 76 A CA 1.732 53.855 52.037 0.143 0.000 0.627 76 A CB -1.304 17.857 19.000 0.269 0.000 0.815 76 A HN 0.720 nan 8.150 nan 0.000 0.443 77 A N -0.458 122.357 122.820 -0.008 0.000 1.877 77 A HA -0.034 4.579 4.320 0.488 0.000 0.216 77 A C 2.241 179.590 177.584 -0.392 0.000 1.186 77 A CA 1.863 53.701 52.037 -0.333 0.000 0.620 77 A CB -0.998 17.764 19.000 -0.397 0.000 0.822 77 A HN 0.379 nan 8.150 nan 0.000 0.443 78 V N 0.711 120.376 119.914 -0.415 0.000 2.295 78 V HA -0.291 4.122 4.120 0.488 0.000 0.246 78 V C 2.449 178.330 176.094 -0.355 0.000 1.049 78 V CA 2.429 64.413 62.300 -0.526 0.000 1.024 78 V CB -1.129 30.054 31.823 -1.065 0.000 0.648 78 V HN 0.764 nan 8.190 nan 0.000 0.447 79 N N 0.272 118.818 118.700 -0.257 0.000 2.061 79 N HA -0.242 4.791 4.740 0.488 0.000 0.193 79 N C 1.743 177.184 175.510 -0.116 0.000 1.030 79 N CA 1.835 54.805 53.050 -0.133 0.000 0.856 79 N CB -0.201 38.268 38.487 -0.030 0.000 1.023 79 N HN 0.291 nan 8.380 nan 0.000 0.424 80 K N 1.199 121.515 120.400 -0.141 0.000 2.025 80 K HA -0.043 4.570 4.320 0.488 0.000 0.207 80 K C 1.889 178.362 176.600 -0.211 0.000 1.049 80 K CA 1.431 57.620 56.287 -0.163 0.000 0.933 80 K CB -0.366 31.983 32.500 -0.251 0.000 0.714 80 K HN 0.176 nan 8.250 nan 0.000 0.438 81 K N -0.051 120.180 120.400 -0.281 0.000 2.097 81 K HA 0.058 4.671 4.320 0.488 0.000 0.205 81 K C -0.063 176.427 176.600 -0.183 0.000 1.050 81 K CA 0.754 56.884 56.287 -0.262 0.000 0.938 81 K CB -0.249 32.064 32.500 -0.312 0.000 0.718 81 K HN 0.196 nan 8.250 nan 0.000 0.442 82 A N 2.041 124.757 122.820 -0.174 0.000 2.548 82 A HA 0.093 4.706 4.320 0.488 0.000 0.247 82 A C -1.835 175.690 177.584 -0.099 0.000 1.067 82 A CA -1.059 50.898 52.037 -0.134 0.000 0.757 82 A CB 0.102 19.017 19.000 -0.142 0.000 0.996 82 A HN 0.248 nan 8.150 nan 0.000 0.504 83 P HA 0.001 nan 4.420 nan 0.000 0.229 83 P C 0.180 177.456 177.300 -0.041 0.000 1.160 83 P CA 1.424 64.491 63.100 -0.055 0.000 0.777 83 P CB 0.147 31.822 31.700 -0.041 0.000 0.814 84 S N -3.117 112.552 115.700 -0.051 0.000 2.596 84 S HA 0.291 5.054 4.470 0.488 0.000 0.270 84 S C 0.587 175.173 174.600 -0.023 0.000 1.155 84 S CA -0.708 57.475 58.200 -0.027 0.000 0.827 84 S CB 0.888 64.075 63.200 -0.021 0.000 1.130 84 S HN -0.233 nan 8.310 nan 0.000 0.467 85 N N 1.159 119.874 118.700 0.024 0.000 2.104 85 N HA -0.112 4.921 4.740 0.488 0.000 0.190 85 N C 1.469 177.056 175.510 0.128 0.000 1.024 85 N CA 1.989 55.089 53.050 0.082 0.000 0.853 85 N CB -0.321 38.239 38.487 0.120 0.000 1.008 85 N HN 0.660 nan 8.380 nan 0.000 0.424 86 K N 0.132 120.581 120.400 0.082 0.000 2.063 86 K HA -0.147 4.466 4.320 0.488 0.000 0.208 86 K C 1.694 178.232 176.600 -0.102 0.000 1.048 86 K CA 1.449 57.786 56.287 0.084 0.000 0.928 86 K CB -0.120 32.409 32.500 0.048 0.000 0.713 86 K HN 0.412 nan 8.250 nan 0.000 0.442 87 E N 0.573 120.578 120.200 -0.325 0.000 2.347 87 E HA -0.114 4.529 4.350 0.488 0.000 0.196 87 E C 1.484 177.966 176.600 -0.196 0.000 1.008 87 E CA 0.572 56.629 56.400 -0.572 0.000 0.852 87 E CB 0.155 29.631 29.700 -0.372 0.000 0.783 87 E HN 0.231 nan 8.360 nan 0.000 0.505 88 K N -0.017 120.301 120.400 -0.137 0.000 2.281 88 K HA -0.156 4.457 4.320 0.488 0.000 0.203 88 K C 0.623 177.128 176.600 -0.158 0.000 1.046 88 K CA 1.061 57.213 56.287 -0.224 0.000 0.938 88 K CB -0.006 32.256 32.500 -0.396 0.000 0.737 88 K HN 0.253 nan 8.250 nan 0.000 0.458 89 Y N -0.472 119.989 120.300 0.268 0.000 2.607 89 Y HA 0.153 5.034 4.550 0.550 0.000 0.266 89 Y C -0.097 176.059 175.900 0.426 0.000 1.178 89 Y CA -0.402 57.895 58.100 0.329 0.000 1.226 89 Y CB -0.047 38.518 38.460 0.174 0.000 1.144 89 Y HN 0.027 nan 8.280 nan 0.000 0.528 90 H N -0.174 119.108 119.070 0.354 0.000 2.652 90 H HA -0.020 4.818 4.556 0.470 0.000 0.298 90 H C 0.485 176.045 175.328 0.386 0.000 1.076 90 H CA -0.469 55.759 56.048 0.299 0.000 1.360 90 H CB 0.868 30.748 29.762 0.197 0.000 1.421 90 H HN 0.306 nan 8.280 nan 0.000 0.464 91 Y N 3.864 124.352 120.300 0.314 0.000 2.193 91 Y HA -0.313 4.526 4.550 0.482 0.000 0.285 91 Y C 1.567 177.642 175.900 0.290 0.000 1.166 91 Y CA 1.776 60.033 58.100 0.262 0.000 1.181 91 Y CB 0.026 38.568 38.460 0.137 0.000 0.976 91 Y HN 0.657 nan 8.280 nan 0.000 0.520 92 D N 0.103 120.626 120.400 0.204 0.000 2.178 92 D HA -0.188 4.745 4.640 0.488 0.000 0.201 92 D C 2.226 178.548 176.300 0.037 0.000 0.980 92 D CA 1.711 55.764 54.000 0.089 0.000 0.842 92 D CB -0.218 40.658 40.800 0.127 0.000 0.948 92 D HN 0.482 nan 8.370 nan 0.000 0.472 93 I N -0.604 120.026 120.570 0.102 0.000 2.286 93 I HA -0.205 4.258 4.170 0.488 0.000 0.245 93 I C 2.137 178.220 176.117 -0.056 0.000 1.104 93 I CA 0.660 61.968 61.300 0.014 0.000 1.397 93 I CB -0.259 37.735 38.000 -0.011 0.000 1.072 93 I HN 0.040 nan 8.210 nan 0.000 0.417 94 W N 1.512 122.738 121.300 -0.124 0.000 2.338 94 W HA -0.216 4.737 4.660 0.487 0.000 0.304 94 W C 2.684 179.073 176.519 -0.217 0.000 1.212 94 W CA 1.410 58.666 57.345 -0.147 0.000 1.264 94 W CB -0.393 28.963 29.460 -0.172 0.000 1.142 94 W HN 0.019 nan 8.180 nan 0.000 0.512 95 K N 0.677 120.957 120.400 -0.200 0.000 2.057 95 K HA -0.255 4.358 4.320 0.488 0.000 0.207 95 K C 1.966 178.536 176.600 -0.050 0.000 1.049 95 K CA 1.895 58.074 56.287 -0.180 0.000 0.931 95 K CB -0.244 32.104 32.500 -0.253 0.000 0.714 95 K HN -0.006 nan 8.250 nan 0.000 0.440 96 E N 0.301 120.475 120.200 -0.044 0.000 2.085 96 E HA -0.169 4.474 4.350 0.488 0.000 0.194 96 E C 1.707 178.266 176.600 -0.069 0.000 0.994 96 E CA 1.634 58.011 56.400 -0.039 0.000 0.801 96 E CB -0.085 29.612 29.700 -0.005 0.000 0.743 96 E HN 0.156 nan 8.360 nan 0.000 0.453 97 V N -0.007 119.894 119.914 -0.022 0.000 2.379 97 V HA -0.182 4.231 4.120 0.488 0.000 0.245 97 V C 2.311 178.464 176.094 0.099 0.000 1.044 97 V CA 1.772 64.083 62.300 0.019 0.000 1.036 97 V CB -0.464 31.355 31.823 -0.008 0.000 0.664 97 V HN 0.257 nan 8.190 nan 0.000 0.453 98 S N 0.822 116.605 115.700 0.139 0.000 2.382 98 S HA -0.173 4.590 4.470 0.488 0.000 0.228 98 S C 1.769 176.399 174.600 0.049 0.000 1.027 98 S CA 1.260 59.567 58.200 0.178 0.000 0.991 98 S CB -0.461 62.902 63.200 0.271 0.000 0.823 98 S HN 0.584 nan 8.310 nan 0.000 0.469 99 N N 1.156 119.851 118.700 -0.008 0.000 2.519 99 N HA -0.023 5.010 4.740 0.488 0.000 0.186 99 N C 1.558 177.004 175.510 -0.106 0.000 1.062 99 N CA 0.599 53.617 53.050 -0.053 0.000 0.910 99 N CB -0.129 38.320 38.487 -0.063 0.000 0.958 99 N HN 0.431 nan 8.380 nan 0.000 0.445 100 Q N -0.043 119.674 119.800 -0.138 0.000 2.259 100 Q HA 0.186 4.819 4.340 0.488 0.000 0.201 100 Q C 2.264 178.260 176.000 -0.006 0.000 0.938 100 Q CA 0.258 55.961 55.803 -0.167 0.000 0.872 100 Q CB -0.047 28.432 28.738 -0.432 0.000 0.971 100 Q HN 0.368 nan 8.270 nan 0.000 0.494 101 L N 0.368 121.646 121.223 0.093 0.000 2.056 101 L HA -0.135 4.498 4.340 0.488 0.000 0.207 101 L C 2.203 179.148 176.870 0.125 0.000 1.078 101 L CA 0.611 55.535 54.840 0.139 0.000 0.749 101 L CB -0.415 41.687 42.059 0.071 0.000 0.901 101 L HN 0.159 nan 8.230 nan 0.000 0.433 102 I N 0.283 120.852 120.570 -0.001 0.000 2.142 102 I HA -0.164 4.299 4.170 0.488 0.000 0.240 102 I C -0.010 176.169 176.117 0.103 0.000 1.078 102 I CA 1.737 63.054 61.300 0.029 0.000 1.343 102 I CB -2.600 35.360 38.000 -0.067 0.000 1.046 102 I HN 0.162 nan 8.210 nan 0.000 0.405 103 P HA -0.084 nan 4.420 nan 0.000 0.218 103 P C 1.618 178.852 177.300 -0.110 0.000 1.148 103 P CA 1.779 64.851 63.100 -0.046 0.000 0.822 103 P CB 0.021 31.678 31.700 -0.071 0.000 0.784 104 A N -1.698 120.992 122.820 -0.216 0.000 1.897 104 A HA -0.060 4.553 4.320 0.488 0.000 0.215 104 A C 1.372 178.588 177.584 -0.614 0.000 1.181 104 A CA 1.420 53.114 52.037 -0.572 0.000 0.620 104 A CB -1.145 17.252 19.000 -1.006 0.000 0.821 104 A HN 0.167 nan 8.150 nan 0.000 0.443 105 F N -3.174 116.814 119.950 0.064 0.000 2.798 105 F HA 0.462 5.281 4.527 0.487 0.000 0.328 105 F C -0.132 175.443 175.800 -0.375 0.000 1.098 105 F CA -0.661 57.310 58.000 -0.048 0.000 1.172 105 F CB 0.429 39.297 39.000 -0.220 0.000 1.072 105 F HN 0.006 nan 8.300 nan 0.000 0.555 106 F N -1.191 118.788 119.950 0.049 0.000 2.664 106 F HA 0.667 5.489 4.527 0.491 0.000 0.329 106 F C 0.406 176.170 175.800 -0.059 0.000 1.090 106 F CA -1.035 56.961 58.000 -0.006 0.000 0.978 106 F CB 1.742 40.738 39.000 -0.005 0.000 1.378 106 F HN -0.405 nan 8.300 nan 0.000 0.495 107 T N -1.381 113.263 114.554 0.152 0.000 2.804 107 T HA 0.322 4.965 4.350 0.488 0.000 0.290 107 T C -1.627 173.104 174.700 0.052 0.000 1.099 107 T CA -0.500 61.625 62.100 0.042 0.000 1.011 107 T CB 0.834 69.680 68.868 -0.037 0.000 1.291 107 T HN 0.589 nan 8.240 nan 0.000 0.523 108 D N 2.033 122.438 120.400 0.008 0.000 2.802 108 D HA -0.092 4.841 4.640 0.488 0.000 0.229 108 D C -2.296 174.007 176.300 0.006 0.000 1.203 108 D CA 0.306 54.303 54.000 -0.004 0.000 0.712 108 D CB -0.625 40.162 40.800 -0.021 0.000 0.973 108 D HN 0.402 nan 8.370 nan 0.000 0.407 109 P HA 0.144 nan 4.420 nan 0.000 0.268 109 P C 0.273 177.572 177.300 -0.002 0.000 1.205 109 P CA -0.240 62.865 63.100 0.008 0.000 0.771 109 P CB 0.625 32.328 31.700 0.005 0.000 0.858 110 I N -0.124 120.448 120.570 0.002 0.000 2.740 110 I HA 0.808 5.271 4.170 0.488 0.000 0.303 110 I C -0.159 175.964 176.117 0.011 0.000 1.044 110 I CA -1.020 60.279 61.300 -0.002 0.000 1.064 110 I CB 2.347 40.340 38.000 -0.011 0.000 1.249 110 I HN 0.456 nan 8.210 nan 0.000 0.433 111 K N 2.392 122.792 120.400 0.000 0.000 2.556 111 K HA 0.916 5.529 4.320 0.488 0.000 0.289 111 K C -0.238 176.355 176.600 -0.013 0.000 1.040 111 K CA -0.752 55.543 56.287 0.013 0.000 0.894 111 K CB 1.028 33.543 32.500 0.026 0.000 1.547 111 K HN 1.812 nan 8.250 nan 0.000 0.417 112 G N 0.193 108.992 108.800 -0.002 0.000 2.685 112 G HA2 -0.149 4.104 3.960 0.488 0.000 0.387 112 G HA3 -0.149 4.104 3.960 0.488 0.000 0.387 112 G C -1.357 173.506 174.900 -0.063 0.000 1.324 112 G CA -0.212 44.876 45.100 -0.021 0.000 0.878 112 G HN 0.876 nan 8.290 nan 0.000 0.527 113 E N -0.214 119.952 120.200 -0.056 0.000 2.301 113 E HA 0.535 5.178 4.350 0.488 0.000 0.275 113 E C -0.066 176.494 176.600 -0.067 0.000 1.030 113 E CA -0.562 55.793 56.400 -0.076 0.000 0.852 113 E CB 0.564 30.236 29.700 -0.046 0.000 1.060 113 E HN 0.411 nan 8.360 nan 0.000 0.401 114 Q N 1.942 121.705 119.800 -0.063 0.000 2.416 114 Q HA 0.461 5.094 4.340 0.488 0.000 0.279 114 Q C -0.922 175.147 176.000 0.116 0.000 1.101 114 Q CA -0.859 54.968 55.803 0.041 0.000 0.830 114 Q CB 1.912 30.671 28.738 0.034 0.000 1.402 114 Q HN 0.521 nan 8.270 nan 0.000 0.445 115 N N 1.189 119.985 118.700 0.159 0.000 2.296 115 N HA 0.319 5.352 4.740 0.488 0.000 0.294 115 N C -1.317 174.189 175.510 -0.007 0.000 1.033 115 N CA -0.544 52.534 53.050 0.047 0.000 0.839 115 N CB 2.031 40.523 38.487 0.008 0.000 1.395 115 N HN 0.253 nan 8.380 nan 0.000 0.479 116 L N 3.421 124.485 121.223 -0.264 0.000 2.272 116 L HA 0.430 5.063 4.340 0.488 0.000 0.284 116 L C -0.949 175.836 176.870 -0.140 0.000 1.045 116 L CA -0.418 54.205 54.840 -0.362 0.000 0.842 116 L CB -0.283 41.316 42.059 -0.767 0.000 1.224 116 L HN 0.359 nan 8.230 nan 0.000 0.430 117 N N 3.545 122.197 118.700 -0.080 0.000 2.682 117 N HA 0.394 5.427 4.740 0.488 0.000 0.252 117 N C -0.844 174.642 175.510 -0.039 0.000 1.081 117 N CA -0.179 52.836 53.050 -0.059 0.000 0.844 117 N CB 1.759 40.218 38.487 -0.048 0.000 1.167 117 N HN 0.537 nan 8.380 nan 0.000 0.523 118 T N -0.162 114.370 114.554 -0.037 0.000 2.853 118 T HA 0.487 5.130 4.350 0.488 0.000 0.311 118 T C -1.328 173.361 174.700 -0.018 0.000 1.307 118 T CA -0.193 61.894 62.100 -0.023 0.000 1.019 118 T CB 1.368 70.225 68.868 -0.018 0.000 1.264 118 T HN 0.145 nan 8.240 nan 0.000 0.497 119 T N 2.597 117.143 114.554 -0.013 0.000 2.815 119 T HA 0.680 5.323 4.350 0.488 0.000 0.289 119 T C -0.432 174.265 174.700 -0.006 0.000 1.000 119 T CA -0.552 61.542 62.100 -0.010 0.000 0.958 119 T CB 0.823 69.684 68.868 -0.012 0.000 0.944 119 T HN 0.795 nan 8.240 nan 0.000 0.442 120 V N 0.700 120.611 119.914 -0.004 0.000 3.160 120 V HA 0.690 5.103 4.120 0.488 0.000 0.310 120 V C -0.610 175.476 176.094 -0.014 0.000 1.181 120 V CA -1.639 60.656 62.300 -0.008 0.000 1.047 120 V CB 1.708 33.526 31.823 -0.010 0.000 1.068 120 V HN 0.681 nan 8.190 nan 0.000 0.441 121 K N 1.139 121.523 120.400 -0.027 0.000 2.355 121 K HA 0.368 4.981 4.320 0.488 0.000 0.270 121 K C 1.467 178.019 176.600 -0.079 0.000 1.003 121 K CA 0.276 56.530 56.287 -0.055 0.000 0.957 121 K CB 0.705 33.148 32.500 -0.096 0.000 0.939 121 K HN 0.998 nan 8.250 nan 0.000 0.482 122 G N 1.014 109.761 108.800 -0.088 0.000 2.505 122 G HA2 -0.274 3.978 3.960 0.488 0.000 0.220 122 G HA3 -0.274 3.978 3.960 0.488 0.000 0.220 122 G C 1.273 176.097 174.900 -0.127 0.000 1.145 122 G CA 1.466 46.514 45.100 -0.088 0.000 0.761 122 G HN 0.510 nan 8.290 nan 0.000 0.571 123 V N -1.842 117.932 119.914 -0.233 0.000 3.305 123 V HA 0.150 4.563 4.120 0.488 0.000 0.269 123 V C 1.750 177.762 176.094 -0.137 0.000 1.157 123 V CA 1.803 63.956 62.300 -0.244 0.000 1.157 123 V CB -0.325 31.208 31.823 -0.483 0.000 0.772 123 V HN 0.482 nan 8.190 nan 0.000 0.498 124 E N 0.117 120.256 120.200 -0.102 0.000 2.476 124 E HA 0.144 4.787 4.350 0.488 0.000 0.199 124 E C 1.979 178.572 176.600 -0.011 0.000 1.021 124 E CA 0.289 56.663 56.400 -0.044 0.000 0.907 124 E CB 0.742 30.419 29.700 -0.037 0.000 0.974 124 E HN 0.495 nan 8.360 nan 0.000 0.489 125 V N 1.674 121.580 119.914 -0.013 0.000 2.332 125 V HA -0.315 4.098 4.120 0.488 0.000 0.248 125 V C 2.430 178.564 176.094 0.065 0.000 1.055 125 V CA 2.155 64.466 62.300 0.018 0.000 1.038 125 V CB -0.637 31.195 31.823 0.016 0.000 0.651 125 V HN 0.361 nan 8.190 nan 0.000 0.450 126 A N -0.339 122.530 122.820 0.082 0.000 1.908 126 A HA -0.299 4.314 4.320 0.488 0.000 0.218 126 A C 2.340 180.080 177.584 0.259 0.000 1.181 126 A CA 2.329 54.500 52.037 0.223 0.000 0.627 126 A CB -0.525 18.553 19.000 0.130 0.000 0.818 126 A HN 0.535 nan 8.150 nan 0.000 0.445 127 K N -0.143 120.328 120.400 0.119 0.000 2.057 127 K HA -0.126 4.487 4.320 0.488 0.000 0.207 127 K C 2.226 178.821 176.600 -0.009 0.000 1.049 127 K CA 1.605 57.910 56.287 0.030 0.000 0.931 127 K CB -0.184 32.324 32.500 0.012 0.000 0.714 127 K HN 0.456 nan 8.250 nan 0.000 0.440 128 S N 0.346 116.055 115.700 0.014 0.000 2.370 128 S HA -0.136 4.627 4.470 0.488 0.000 0.226 128 S C 1.948 176.558 174.600 0.016 0.000 1.033 128 S CA 1.410 59.614 58.200 0.007 0.000 1.011 128 S CB -0.245 62.954 63.200 -0.002 0.000 0.852 128 S HN 0.120 nan 8.310 nan 0.000 0.457 129 V N 2.441 122.376 119.914 0.035 0.000 2.261 129 V HA -0.158 4.255 4.120 0.488 0.000 0.246 129 V C 2.248 178.291 176.094 -0.085 0.000 1.047 129 V CA 1.337 63.650 62.300 0.022 0.000 1.015 129 V CB -0.647 31.278 31.823 0.171 0.000 0.642 129 V HN 0.414 nan 8.190 nan 0.000 0.446 130 I N -0.029 120.402 120.570 -0.232 0.000 2.226 130 I HA -0.261 4.202 4.170 0.488 0.000 0.245 130 I C 2.615 178.559 176.117 -0.289 0.000 1.100 130 I CA 1.708 62.711 61.300 -0.496 0.000 1.374 130 I CB -1.335 36.183 38.000 -0.803 0.000 1.057 130 I HN 0.464 nan 8.210 nan 0.000 0.413 131 Q N -0.462 119.226 119.800 -0.186 0.000 2.124 131 Q HA -0.220 4.413 4.340 0.488 0.000 0.202 131 Q C 2.264 178.240 176.000 -0.040 0.000 0.977 131 Q CA 1.520 57.239 55.803 -0.140 0.000 0.850 131 Q CB -0.271 28.410 28.738 -0.094 0.000 0.901 131 Q HN 0.442 nan 8.270 nan 0.000 0.429 132 F N 1.000 120.883 119.950 -0.112 0.000 2.163 132 F HA -0.072 4.748 4.527 0.489 0.000 0.297 132 F C 2.121 177.919 175.800 -0.004 0.000 1.094 132 F CA 1.153 59.123 58.000 -0.050 0.000 1.290 132 F CB -0.215 38.751 39.000 -0.057 0.000 1.017 132 F HN -0.025 nan 8.300 nan 0.000 0.483 133 A N -0.190 122.598 122.820 -0.052 0.000 1.972 133 A HA 0.019 4.632 4.320 0.488 0.000 0.219 133 A C 2.285 179.902 177.584 0.056 0.000 1.169 133 A CA 1.628 53.586 52.037 -0.131 0.000 0.635 133 A CB -1.506 17.354 19.000 -0.234 0.000 0.810 133 A HN 0.496 nan 8.150 nan 0.000 0.446 134 G N -2.052 106.777 108.800 0.049 0.000 3.044 134 G HA2 0.211 4.464 3.960 0.488 0.000 0.223 134 G HA3 0.211 4.464 3.960 0.488 0.000 0.223 134 G C 0.216 175.130 174.900 0.024 0.000 1.123 134 G CA 0.321 45.498 45.100 0.129 0.000 0.765 134 G HN 0.351 nan 8.290 nan 0.000 0.546 135 N N -0.409 118.254 118.700 -0.062 0.000 2.708 135 N HA -0.148 4.885 4.740 0.488 0.000 0.255 135 N C -0.157 175.286 175.510 -0.111 0.000 1.046 135 N CA 1.234 54.258 53.050 -0.045 0.000 0.715 135 N CB -1.698 36.808 38.487 0.031 0.000 0.895 135 N HN 0.768 nan 8.380 nan 0.000 0.545 136 V N -2.901 116.870 119.914 -0.238 0.000 3.040 136 V HA 0.722 5.135 4.120 0.488 0.000 0.312 136 V C 0.391 176.322 176.094 -0.271 0.000 1.115 136 V CA -1.155 60.924 62.300 -0.368 0.000 0.998 136 V CB 2.697 34.139 31.823 -0.636 0.000 1.042 136 V HN 0.090 nan 8.190 nan 0.000 0.433 137 I N 3.232 123.648 120.570 -0.257 0.000 2.297 137 I HA 0.685 5.148 4.170 0.488 0.000 0.291 137 I C 0.786 176.807 176.117 -0.159 0.000 1.033 137 I CA -0.165 61.033 61.300 -0.171 0.000 1.253 137 I CB 1.179 39.101 38.000 -0.131 0.000 1.396 137 I HN 0.965 nan 8.210 nan 0.000 0.476 138 A N 4.770 127.500 122.820 -0.150 0.000 2.271 138 A HA 0.818 5.431 4.320 0.488 0.000 0.288 138 A C 0.662 178.225 177.584 -0.034 0.000 1.094 138 A CA 0.088 52.053 52.037 -0.120 0.000 0.828 138 A CB 0.753 19.637 19.000 -0.193 0.000 1.091 138 A HN 0.772 nan 8.150 nan 0.000 0.493 139 G N -0.158 108.657 108.800 0.026 0.000 3.198 139 G HA2 0.191 4.444 3.960 0.488 0.000 0.203 139 G HA3 0.191 4.444 3.960 0.488 0.000 0.203 139 G C 0.139 175.092 174.900 0.088 0.000 1.950 139 G CA -0.244 44.889 45.100 0.056 0.000 0.798 139 G HN 0.707 nan 8.290 nan 0.000 0.720 140 N N 1.271 120.049 118.700 0.129 0.000 2.431 140 N HA 0.127 5.160 4.740 0.488 0.000 0.265 140 N C 0.503 176.167 175.510 0.257 0.000 1.184 140 N CA 0.150 53.294 53.050 0.157 0.000 0.943 140 N CB 1.289 39.860 38.487 0.140 0.000 1.080 140 N HN 0.345 nan 8.380 nan 0.000 0.477 141 V N 1.185 121.248 119.914 0.249 0.000 2.991 141 V HA 0.152 4.565 4.120 0.488 0.000 0.355 141 V C 1.601 177.894 176.094 0.331 0.000 1.384 141 V CA 0.221 62.757 62.300 0.393 0.000 1.171 141 V CB -0.528 31.467 31.823 0.286 0.000 1.190 141 V HN 0.635 nan 8.190 nan 0.000 0.540 142 T N -2.133 112.556 114.554 0.226 0.000 2.833 142 T HA -0.032 4.611 4.350 0.488 0.000 0.269 142 T C 1.977 176.774 174.700 0.162 0.000 1.054 142 T CA 1.806 64.001 62.100 0.158 0.000 1.135 142 T CB -0.573 68.365 68.868 0.116 0.000 0.869 142 T HN 0.684 nan 8.240 nan 0.000 0.466 143 G N 0.604 109.533 108.800 0.215 0.000 2.433 143 G HA2 -0.116 4.137 3.960 0.488 0.000 0.216 143 G HA3 -0.116 4.137 3.960 0.488 0.000 0.216 143 G C 1.241 176.264 174.900 0.206 0.000 1.186 143 G CA 0.673 45.921 45.100 0.246 0.000 0.779 143 G HN 0.483 nan 8.290 nan 0.000 0.543 144 F N 2.589 122.572 119.950 0.056 0.000 2.126 144 F HA 0.036 4.855 4.527 0.486 0.000 0.299 144 F C 2.769 178.508 175.800 -0.101 0.000 1.096 144 F CA 1.231 59.037 58.000 -0.324 0.000 1.255 144 F CB -0.364 38.669 39.000 0.054 0.000 0.997 144 F HN 0.232 nan 8.300 nan 0.000 0.479 145 A N -0.410 122.390 122.820 -0.034 0.000 1.908 145 A HA -0.214 4.399 4.320 0.488 0.000 0.218 145 A C 2.219 179.706 177.584 -0.162 0.000 1.181 145 A CA 2.434 54.397 52.037 -0.123 0.000 0.627 145 A CB -1.487 17.520 19.000 0.011 0.000 0.818 145 A HN 0.451 nan 8.150 nan 0.000 0.445 146 T N -0.772 113.739 114.554 -0.071 0.000 2.746 146 T HA -0.129 4.514 4.350 0.488 0.000 0.267 146 T C 1.602 176.248 174.700 -0.090 0.000 1.039 146 T CA 1.543 63.615 62.100 -0.046 0.000 1.142 146 T CB -0.422 68.468 68.868 0.037 0.000 0.866 146 T HN 0.535 nan 8.240 nan 0.000 0.444 147 F N 1.714 121.501 119.950 -0.272 0.000 2.095 147 F HA -0.087 4.733 4.527 0.488 0.000 0.298 147 F C 1.949 177.582 175.800 -0.278 0.000 1.104 147 F CA 0.983 58.808 58.000 -0.293 0.000 1.232 147 F CB -0.599 38.028 39.000 -0.622 0.000 0.987 147 F HN 0.039 nan 8.300 nan 0.000 0.475 148 L N 0.661 121.469 121.223 -0.692 0.000 2.109 148 L HA -0.142 4.491 4.340 0.488 0.000 0.207 148 L C 2.595 179.238 176.870 -0.378 0.000 1.086 148 L CA 2.026 56.479 54.840 -0.644 0.000 0.760 148 L CB -1.122 40.558 42.059 -0.632 0.000 0.910 148 L HN 0.443 nan 8.230 nan 0.000 0.437 149 Q N -0.758 118.866 119.800 -0.294 0.000 2.061 149 Q HA -0.239 4.394 4.340 0.488 0.000 0.204 149 Q C 1.855 177.741 176.000 -0.189 0.000 0.984 149 Q CA 2.074 57.761 55.803 -0.193 0.000 0.846 149 Q CB -0.055 28.601 28.738 -0.138 0.000 0.902 149 Q HN 0.535 nan 8.270 nan 0.000 0.421 150 N N -0.100 118.481 118.700 -0.198 0.000 2.142 150 N HA -0.141 4.892 4.740 0.488 0.000 0.186 150 N C 1.432 176.831 175.510 -0.185 0.000 1.023 150 N CA 1.010 53.966 53.050 -0.156 0.000 0.852 150 N CB -0.516 37.913 38.487 -0.095 0.000 0.998 150 N HN 0.258 nan 8.380 nan 0.000 0.424 151 F N 1.728 121.399 119.950 -0.466 0.000 2.171 151 F HA 0.000 4.819 4.527 0.486 0.000 0.300 151 F C 2.217 177.842 175.800 -0.291 0.000 1.090 151 F CA 1.287 59.029 58.000 -0.430 0.000 1.293 151 F CB -0.645 37.917 39.000 -0.729 0.000 1.013 151 F HN 0.036 nan 8.300 nan 0.000 0.486 152 G N -0.131 108.511 108.800 -0.263 0.000 2.475 152 G HA2 -0.359 3.894 3.960 0.488 0.000 0.220 152 G HA3 -0.359 3.894 3.960 0.488 0.000 0.220 152 G C 1.449 176.144 174.900 -0.341 0.000 1.125 152 G CA 1.227 46.152 45.100 -0.292 0.000 0.755 152 G HN 0.473 nan 8.290 nan 0.000 0.565 153 N N 0.319 118.844 118.700 -0.292 0.000 2.069 153 N HA -0.068 4.965 4.740 0.488 0.000 0.191 153 N C 2.371 177.695 175.510 -0.309 0.000 1.031 153 N CA 1.103 54.000 53.050 -0.255 0.000 0.852 153 N CB -0.276 38.099 38.487 -0.186 0.000 1.018 153 N HN 0.326 nan 8.380 nan 0.000 0.423 154 G N 0.760 109.318 108.800 -0.403 0.000 2.402 154 G HA2 -0.179 4.074 3.960 0.488 0.000 0.216 154 G HA3 -0.179 4.074 3.960 0.488 0.000 0.216 154 G C 1.430 176.034 174.900 -0.494 0.000 1.162 154 G CA 0.270 45.115 45.100 -0.425 0.000 0.777 154 G HN 0.097 nan 8.290 nan 0.000 0.539 155 L N 1.099 121.923 121.223 -0.666 0.000 2.017 155 L HA -0.006 4.627 4.340 0.488 0.000 0.208 155 L C 3.004 179.504 176.870 -0.616 0.000 1.073 155 L CA 2.284 56.752 54.840 -0.620 0.000 0.745 155 L CB -0.808 40.893 42.059 -0.597 0.000 0.894 155 L HN 0.257 nan 8.230 nan 0.000 0.432 156 S N -1.064 114.330 115.700 -0.510 0.000 2.359 156 S HA -0.209 4.554 4.470 0.488 0.000 0.224 156 S C 2.184 176.565 174.600 -0.365 0.000 1.035 156 S CA 1.332 59.270 58.200 -0.437 0.000 1.018 156 S CB -0.460 62.547 63.200 -0.323 0.000 0.876 156 S HN 0.595 nan 8.310 nan 0.000 0.448 157 A N 1.730 124.368 122.820 -0.304 0.000 1.892 157 A HA -0.151 4.462 4.320 0.488 0.000 0.218 157 A C 2.149 179.592 177.584 -0.236 0.000 1.188 157 A CA 1.846 53.745 52.037 -0.229 0.000 0.631 157 A CB -0.757 18.131 19.000 -0.186 0.000 0.822 157 A HN 0.615 nan 8.150 nan 0.000 0.447 158 E N -0.121 119.899 120.200 -0.300 0.000 2.028 158 E HA -0.205 4.437 4.350 0.488 0.000 0.191 158 E C 2.239 178.621 176.600 -0.363 0.000 0.988 158 E CA 1.617 57.864 56.400 -0.254 0.000 0.799 158 E CB -0.609 28.992 29.700 -0.166 0.000 0.755 158 E HN 0.926 nan 8.360 nan 0.000 0.447 159 M N -0.255 118.883 119.600 -0.770 0.000 2.279 159 M HA -0.069 4.704 4.480 0.488 0.000 0.264 159 M C 0.953 177.081 176.300 -0.287 0.000 1.062 159 M CA 1.710 56.563 55.300 -0.744 0.000 1.099 159 M CB -0.528 31.444 32.600 -1.047 0.000 1.394 159 M HN -0.132 nan 8.290 nan 0.000 0.426 160 N N 0.589 119.136 118.700 -0.256 0.000 2.398 160 N HA 0.052 5.085 4.740 0.488 0.000 0.188 160 N C 1.140 176.596 175.510 -0.089 0.000 1.122 160 N CA 0.093 53.054 53.050 -0.149 0.000 0.866 160 N CB 0.155 38.550 38.487 -0.154 0.000 0.970 160 N HN 0.446 nan 8.380 nan 0.000 0.462 161 K N -0.065 120.289 120.400 -0.076 0.000 2.097 161 K HA -0.047 4.566 4.320 0.488 0.000 0.205 161 K C 1.033 177.629 176.600 -0.007 0.000 1.050 161 K CA 1.101 57.367 56.287 -0.034 0.000 0.938 161 K CB 0.053 32.544 32.500 -0.016 0.000 0.718 161 K HN 0.289 nan 8.250 nan 0.000 0.442 162 T N -3.427 111.133 114.554 0.010 0.000 2.804 162 T HA 0.191 4.834 4.350 0.488 0.000 0.290 162 T C 0.421 175.138 174.700 0.028 0.000 1.099 162 T CA -0.951 61.163 62.100 0.024 0.000 1.011 162 T CB 1.623 70.517 68.868 0.044 0.000 1.291 162 T HN -0.228 nan 8.240 nan 0.000 0.523 163 Q N -0.226 119.594 119.800 0.033 0.000 2.451 163 Q HA 0.333 4.966 4.340 0.488 0.000 0.206 163 Q C 1.126 177.163 176.000 0.060 0.000 0.947 163 Q CA 0.281 56.106 55.803 0.037 0.000 0.937 163 Q CB -0.363 28.391 28.738 0.028 0.000 1.025 163 Q HN 0.840 nan 8.270 nan 0.000 0.511 164 A N 1.885 124.749 122.820 0.074 0.000 2.406 164 A HA 0.149 4.762 4.320 0.488 0.000 0.243 164 A C 0.338 178.004 177.584 0.137 0.000 1.082 164 A CA -0.474 51.617 52.037 0.091 0.000 0.786 164 A CB 0.188 19.242 19.000 0.090 0.000 1.029 164 A HN 0.157 nan 8.150 nan 0.000 0.495 165 N N -0.342 118.438 118.700 0.134 0.000 2.441 165 N HA 0.141 5.174 4.740 0.488 0.000 0.251 165 N C -1.052 174.621 175.510 0.272 0.000 1.242 165 N CA 0.675 53.852 53.050 0.211 0.000 0.898 165 N CB 0.173 38.724 38.487 0.107 0.000 1.100 165 N HN 0.595 nan 8.380 nan 0.000 0.443 166 Y N 1.821 122.269 120.300 0.246 0.000 2.356 166 Y HA 0.272 4.858 4.550 0.060 0.000 0.334 166 Y C -0.368 175.744 175.900 0.353 0.000 0.958 166 Y CA -0.946 57.289 58.100 0.224 0.000 1.196 166 Y CB 0.405 38.947 38.460 0.138 0.000 1.137 166 Y HN 0.387 nan 8.280 nan 0.000 0.485 167 N N 4.772 123.453 118.700 -0.031 0.000 2.492 167 N HA 0.022 5.055 4.740 0.488 0.000 0.262 167 N C -1.607 174.028 175.510 0.208 0.000 1.202 167 N CA 0.440 53.578 53.050 0.146 0.000 0.926 167 N CB 0.627 39.207 38.487 0.156 0.000 1.078 167 N HN 0.666 nan 8.380 nan 0.000 0.454 168 Y N 2.251 122.675 120.300 0.207 0.000 2.307 168 Y HA 0.399 5.237 4.550 0.481 0.000 0.323 168 Y C -1.771 174.247 175.900 0.197 0.000 1.100 168 Y CA -0.868 57.391 58.100 0.266 0.000 1.140 168 Y CB 0.572 39.312 38.460 0.467 0.000 1.159 168 Y HN 0.309 nan 8.280 nan 0.000 0.436 169 L N 6.198 127.343 121.223 -0.129 0.000 2.362 169 L HA 0.502 5.135 4.340 0.488 0.000 0.271 169 L C -1.389 175.292 176.870 -0.315 0.000 1.002 169 L CA -0.855 53.861 54.840 -0.206 0.000 0.818 169 L CB 1.538 43.386 42.059 -0.352 0.000 1.298 169 L HN 0.458 nan 8.230 nan 0.000 0.420 170 Y N 1.444 121.549 120.300 -0.324 0.000 2.342 170 Y HA 0.675 5.514 4.550 0.481 0.000 0.338 170 Y C 0.165 176.014 175.900 -0.086 0.000 0.965 170 Y CA -0.899 57.060 58.100 -0.235 0.000 1.159 170 Y CB 1.820 40.130 38.460 -0.248 0.000 1.157 170 Y HN 0.594 nan 8.280 nan 0.000 0.486 171 A N 6.333 129.090 122.820 -0.106 0.000 2.328 171 A HA 0.678 5.291 4.320 0.488 0.000 0.318 171 A C -1.377 176.279 177.584 0.121 0.000 1.347 171 A CA -0.489 51.519 52.037 -0.048 0.000 0.842 171 A CB -0.334 18.605 19.000 -0.101 0.000 1.148 171 A HN 0.782 nan 8.150 nan 0.000 0.499 172 Y N 0.167 120.358 120.300 -0.182 0.000 2.655 172 Y HA 0.814 5.657 4.550 0.487 0.000 0.336 172 Y C -0.250 175.545 175.900 -0.175 0.000 1.154 172 Y CA -0.681 57.313 58.100 -0.177 0.000 1.055 172 Y CB 1.101 39.401 38.460 -0.266 0.000 1.295 172 Y HN 0.618 nan 8.280 nan 0.000 0.465 173 S N 0.306 115.976 115.700 -0.050 0.000 2.568 173 S HA 0.802 5.565 4.470 0.488 0.000 0.293 173 S C -0.809 173.778 174.600 -0.021 0.000 1.089 173 S CA -0.191 57.951 58.200 -0.096 0.000 0.945 173 S CB 1.656 64.929 63.200 0.121 0.000 1.077 173 S HN 1.260 nan 8.310 nan 0.000 0.485 174 T N -0.604 113.867 114.554 -0.138 0.000 2.887 174 T HA 0.587 5.230 4.350 0.488 0.000 0.288 174 T C -1.199 173.309 174.700 -0.320 0.000 1.021 174 T CA -0.732 61.360 62.100 -0.013 0.000 1.000 174 T CB 1.147 70.207 68.868 0.320 0.000 1.034 174 T HN 0.771 nan 8.240 nan 0.000 0.467 175 H N 2.451 121.592 119.070 0.119 0.000 2.953 175 H HA 0.295 5.144 4.556 0.488 0.000 0.290 175 H C -1.111 174.333 175.328 0.192 0.000 1.113 175 H CA -0.709 55.493 56.048 0.255 0.000 1.454 175 H CB 0.954 30.871 29.762 0.258 0.000 1.525 175 H HN 0.662 nan 8.280 nan 0.000 0.505 176 D N 3.811 124.362 120.400 0.251 0.000 2.280 176 D HA 0.200 5.133 4.640 0.488 0.000 0.243 176 D C 0.224 176.407 176.300 -0.196 0.000 1.129 176 D CA -0.416 53.560 54.000 -0.040 0.000 0.848 176 D CB 2.039 42.962 40.800 0.205 0.000 1.107 176 D HN 0.365 nan 8.370 nan 0.000 0.471 177 L N 3.547 124.431 121.223 -0.565 0.000 2.387 177 L HA 0.360 4.993 4.340 0.488 0.000 0.259 177 L C -0.892 175.617 176.870 -0.601 0.000 1.050 177 L CA -0.440 54.141 54.840 -0.432 0.000 0.922 177 L CB 0.030 41.962 42.059 -0.212 0.000 1.280 177 L HN 0.157 nan 8.230 nan 0.000 0.449 178 F N -0.413 119.200 119.950 -0.561 0.000 2.593 178 F HA 0.503 5.323 4.527 0.487 0.000 0.320 178 F C 0.388 175.846 175.800 -0.570 0.000 1.060 178 F CA -1.081 56.605 58.000 -0.523 0.000 0.940 178 F CB 1.617 40.299 39.000 -0.530 0.000 1.268 178 F HN 0.209 nan 8.300 nan 0.000 0.475 179 Q N 1.391 121.234 119.800 0.072 0.000 2.286 179 Q HA 0.235 4.868 4.340 0.488 0.000 0.257 179 Q C -0.540 175.698 176.000 0.398 0.000 0.941 179 Q CA -0.703 55.197 55.803 0.162 0.000 0.912 179 Q CB 0.939 29.754 28.738 0.129 0.000 1.192 179 Q HN 0.587 nan 8.270 nan 0.000 0.410 180 D N 0.758 121.456 120.400 0.497 0.000 2.346 180 D HA -0.038 4.895 4.640 0.488 0.000 0.249 180 D C 0.540 176.900 176.300 0.101 0.000 1.308 180 D CA -0.212 54.001 54.000 0.355 0.000 0.987 180 D CB 0.342 41.321 40.800 0.299 0.000 1.114 180 D HN 0.389 nan 8.370 nan 0.000 0.529 181 T N -0.821 113.712 114.554 -0.034 0.000 2.881 181 T HA -0.099 4.544 4.350 0.488 0.000 0.270 181 T C 1.634 176.334 174.700 0.000 0.000 1.068 181 T CA 1.333 63.400 62.100 -0.054 0.000 1.131 181 T CB -0.322 68.489 68.868 -0.096 0.000 0.871 181 T HN 0.374 nan 8.240 nan 0.000 0.479 182 S N 0.034 115.750 115.700 0.028 0.000 2.603 182 S HA 0.352 5.115 4.470 0.488 0.000 0.220 182 S C 1.822 176.454 174.600 0.053 0.000 0.967 182 S CA 0.435 58.657 58.200 0.037 0.000 0.920 182 S CB -0.142 63.083 63.200 0.041 0.000 0.773 182 S HN 0.767 nan 8.310 nan 0.000 0.529 183 G N 2.014 110.857 108.800 0.071 0.000 2.157 183 G HA2 -0.217 4.036 3.960 0.488 0.000 0.248 183 G HA3 -0.217 4.036 3.960 0.488 0.000 0.248 183 G C -0.256 174.704 174.900 0.099 0.000 0.979 183 G CA -0.422 44.724 45.100 0.076 0.000 0.650 183 G HN 0.470 nan 8.290 nan 0.000 0.529 184 N N 0.347 119.126 118.700 0.131 0.000 2.455 184 N HA 0.452 5.485 4.740 0.488 0.000 0.280 184 N C 0.374 176.009 175.510 0.209 0.000 1.055 184 N CA -0.258 52.887 53.050 0.158 0.000 0.961 184 N CB 2.042 40.623 38.487 0.158 0.000 1.121 184 N HN 0.076 nan 8.380 nan 0.000 0.476 185 V N 3.538 123.553 119.914 0.168 0.000 2.572 185 V HA 0.193 4.606 4.120 0.488 0.000 0.291 185 V C 0.081 176.285 176.094 0.182 0.000 1.039 185 V CA -0.067 62.287 62.300 0.090 0.000 1.055 185 V CB -0.754 31.089 31.823 0.032 0.000 0.969 185 V HN 0.495 nan 8.190 nan 0.000 0.482 186 F N 4.172 124.240 119.950 0.197 0.000 2.556 186 F HA 0.719 5.539 4.527 0.488 0.000 0.327 186 F C -0.948 174.993 175.800 0.235 0.000 1.059 186 F CA -1.745 56.379 58.000 0.206 0.000 0.953 186 F CB 1.192 40.324 39.000 0.219 0.000 1.227 186 F HN 0.411 nan 8.300 nan 0.000 0.478 187 Y N 2.624 123.111 120.300 0.311 0.000 2.342 187 Y HA 0.438 5.280 4.550 0.488 0.000 0.338 187 Y C -0.901 175.225 175.900 0.376 0.000 0.965 187 Y CA -1.708 56.528 58.100 0.228 0.000 1.159 187 Y CB 1.071 39.601 38.460 0.116 0.000 1.157 187 Y HN 0.807 nan 8.280 nan 0.000 0.486 188 K N 9.444 129.921 120.400 0.128 0.000 2.449 188 K HA 0.450 5.063 4.320 0.488 0.000 0.257 188 K C -3.132 173.330 176.600 -0.230 0.000 0.989 188 K CA -2.190 54.096 56.287 -0.003 0.000 0.916 188 K CB 1.263 33.965 32.500 0.336 0.000 1.136 188 K HN 0.374 nan 8.250 nan 0.000 0.439 189 P HA 0.315 nan 4.420 nan 0.000 0.293 189 P C -1.279 176.003 177.300 -0.030 0.000 1.300 189 P CA -0.551 62.398 63.100 -0.251 0.000 0.792 189 P CB 1.114 32.747 31.700 -0.112 0.000 0.925 190 R N 2.570 123.026 120.500 -0.073 0.000 2.637 190 R HA 0.546 5.179 4.340 0.488 0.000 0.291 190 R C -0.823 175.482 176.300 0.008 0.000 0.963 190 R CA -0.792 55.326 56.100 0.030 0.000 0.901 190 R CB 1.771 32.064 30.300 -0.012 0.000 1.160 190 R HN 0.408 nan 8.270 nan 0.000 0.457 191 F N 4.191 124.076 119.950 -0.108 0.000 2.404 191 F HA 0.490 5.311 4.527 0.491 0.000 0.354 191 F C -1.284 174.321 175.800 -0.324 0.000 1.122 191 F CA -0.572 57.292 58.000 -0.226 0.000 1.080 191 F CB 0.642 39.418 39.000 -0.374 0.000 1.131 191 F HN 0.253 nan 8.300 nan 0.000 0.471 192 L N 7.576 128.258 121.223 -0.902 0.000 2.410 192 L HA 0.524 5.157 4.340 0.488 0.000 0.270 192 L C -1.155 175.296 176.870 -0.698 0.000 0.983 192 L CA -0.783 53.581 54.840 -0.793 0.000 0.822 192 L CB 2.167 43.534 42.059 -1.154 0.000 1.285 192 L HN 0.438 nan 8.230 nan 0.000 0.409 193 I N 2.695 123.155 120.570 -0.184 0.000 2.410 193 I HA 0.396 4.859 4.170 0.488 0.000 0.286 193 I C -1.019 175.424 176.117 0.542 0.000 1.009 193 I CA -0.535 60.825 61.300 0.101 0.000 1.111 193 I CB 1.341 39.423 38.000 0.136 0.000 1.262 193 I HN 0.388 nan 8.210 nan 0.000 0.443 194 Y N 3.209 123.625 120.300 0.192 0.000 2.468 194 Y HA 0.770 5.610 4.550 0.484 0.000 0.342 194 Y C 0.700 176.590 175.900 -0.015 0.000 1.021 194 Y CA -1.531 56.630 58.100 0.101 0.000 1.079 194 Y CB 2.474 41.011 38.460 0.128 0.000 1.226 194 Y HN 0.620 nan 8.280 nan 0.000 0.460 195 G N 0.768 109.443 108.800 -0.208 0.000 2.687 195 G HA2 0.542 4.795 3.960 0.488 0.000 0.301 195 G HA3 0.542 4.795 3.960 0.488 0.000 0.301 195 G C -0.936 173.857 174.900 -0.177 0.000 1.416 195 G CA -0.462 44.503 45.100 -0.226 0.000 1.005 195 G HN 0.625 nan 8.290 nan 0.000 0.509 196 T N -0.275 114.284 114.554 0.008 0.000 2.590 196 T HA 0.793 5.436 4.350 0.488 0.000 0.282 196 T C -1.188 173.657 174.700 0.241 0.000 0.989 196 T CA -0.462 61.676 62.100 0.063 0.000 1.091 196 T CB 1.226 70.077 68.868 -0.028 0.000 1.460 196 T HN 1.121 nan 8.240 nan 0.000 0.499 197 H N -1.475 117.698 119.070 0.172 0.000 3.017 197 H HA 0.660 5.497 4.556 0.468 0.000 0.346 197 H C -1.868 173.597 175.328 0.230 0.000 1.286 197 H CA -0.958 55.240 56.048 0.251 0.000 1.120 197 H CB 0.476 30.354 29.762 0.193 0.000 1.860 197 H HN 0.419 nan 8.280 nan 0.000 0.542 198 F N 1.567 121.743 119.950 0.376 0.000 2.411 198 F HA 0.386 5.186 4.527 0.456 0.000 0.352 198 F C 0.458 176.413 175.800 0.259 0.000 1.123 198 F CA -0.816 57.352 58.000 0.281 0.000 1.044 198 F CB 1.573 40.702 39.000 0.216 0.000 1.135 198 F HN 0.305 nan 8.300 nan 0.000 0.461 199 K N 1.641 122.217 120.400 0.294 0.000 2.168 199 K HA 0.049 4.661 4.320 0.488 0.000 0.258 199 K C 0.950 177.649 176.600 0.165 0.000 1.010 199 K CA -0.485 55.934 56.287 0.220 0.000 0.929 199 K CB 0.695 33.258 32.500 0.105 0.000 0.998 199 K HN 0.523 nan 8.250 nan 0.000 0.479 200 Q N 2.118 121.986 119.800 0.114 0.000 2.096 200 Q HA -0.264 4.369 4.340 0.488 0.000 0.208 200 Q C 1.547 177.575 176.000 0.047 0.000 0.993 200 Q CA 2.426 58.271 55.803 0.070 0.000 0.862 200 Q CB -0.106 28.659 28.738 0.044 0.000 0.915 200 Q HN 0.716 nan 8.270 nan 0.000 0.416 201 E N -1.007 119.212 120.200 0.031 0.000 2.418 201 E HA -0.184 4.459 4.350 0.488 0.000 0.197 201 E C 1.568 178.177 176.600 0.014 0.000 1.026 201 E CA 0.926 57.331 56.400 0.008 0.000 0.862 201 E CB -0.146 29.547 29.700 -0.012 0.000 0.799 201 E HN 0.520 nan 8.360 nan 0.000 0.518 202 Q N 0.471 120.303 119.800 0.053 0.000 2.408 202 Q HA 0.089 4.722 4.340 0.488 0.000 0.205 202 Q C 1.494 177.635 176.000 0.236 0.000 0.919 202 Q CA 0.173 56.049 55.803 0.121 0.000 0.932 202 Q CB 0.295 29.085 28.738 0.087 0.000 1.058 202 Q HN 0.224 nan 8.270 nan 0.000 0.517 203 K N 0.689 121.158 120.400 0.115 0.000 2.147 203 K HA -0.148 4.465 4.320 0.488 0.000 0.205 203 K C 1.739 178.278 176.600 -0.102 0.000 1.049 203 K CA 0.856 57.115 56.287 -0.046 0.000 0.936 203 K CB 0.082 32.518 32.500 -0.107 0.000 0.722 203 K HN -0.102 nan 8.250 nan 0.000 0.446 204 K N 1.304 121.682 120.400 -0.038 0.000 2.173 204 K HA -0.133 4.480 4.320 0.488 0.000 0.207 204 K C 1.634 178.217 176.600 -0.029 0.000 1.046 204 K CA 1.179 57.441 56.287 -0.042 0.000 0.929 204 K CB -0.285 32.205 32.500 -0.017 0.000 0.720 204 K HN 0.160 nan 8.250 nan 0.000 0.453 205 I N -0.149 120.445 120.570 0.041 0.000 2.264 205 I HA -0.309 4.154 4.170 0.488 0.000 0.248 205 I C 1.999 178.116 176.117 0.001 0.000 1.111 205 I CA 1.239 62.592 61.300 0.088 0.000 1.382 205 I CB -0.335 37.836 38.000 0.285 0.000 1.060 205 I HN 0.140 nan 8.210 nan 0.000 0.418 206 A N 0.183 122.930 122.820 -0.122 0.000 2.125 206 A HA -0.148 4.465 4.320 0.488 0.000 0.219 206 A C 1.856 179.332 177.584 -0.180 0.000 1.156 206 A CA 1.923 53.824 52.037 -0.227 0.000 0.671 206 A CB -0.830 17.898 19.000 -0.453 0.000 0.794 206 A HN 0.527 nan 8.150 nan 0.000 0.459 207 T N -3.475 110.998 114.554 -0.136 0.000 3.296 207 T HA 0.297 4.940 4.350 0.488 0.000 0.285 207 T C 0.694 175.349 174.700 -0.075 0.000 1.014 207 T CA 0.472 62.505 62.100 -0.113 0.000 0.920 207 T CB -0.199 68.600 68.868 -0.115 0.000 1.143 207 T HN 0.478 nan 8.240 nan 0.000 0.522 208 S N -1.159 114.505 115.700 -0.060 0.000 2.578 208 S HA 0.145 4.908 4.470 0.488 0.000 0.231 208 S C 1.581 176.149 174.600 -0.053 0.000 0.994 208 S CA -0.295 57.879 58.200 -0.042 0.000 0.956 208 S CB -0.843 62.344 63.200 -0.021 0.000 0.870 208 S HN 0.505 nan 8.310 nan 0.000 0.494 209 C N 1.647 120.908 119.300 -0.066 0.000 2.449 209 C HA 0.368 5.121 4.460 0.488 0.000 0.283 209 C C 2.646 177.581 174.990 -0.090 0.000 1.453 209 C CA 0.718 59.689 59.018 -0.079 0.000 1.779 209 C CB -1.497 26.189 27.740 -0.089 0.000 1.779 209 C HN 0.820 nan 8.230 nan 0.000 0.546 210 A N -0.652 122.127 122.820 -0.067 0.000 2.267 210 A HA 0.219 4.832 4.320 0.488 0.000 0.213 210 A C 1.189 178.758 177.584 -0.024 0.000 1.192 210 A CA 0.339 52.350 52.037 -0.043 0.000 0.851 210 A CB -0.134 18.861 19.000 -0.008 0.000 0.881 210 A HN 0.421 nan 8.150 nan 0.000 0.494 211 S N -1.410 114.264 115.700 -0.044 0.000 2.565 211 S HA 0.390 5.153 4.470 0.488 0.000 0.274 211 S C 0.297 174.849 174.600 -0.080 0.000 1.309 211 S CA -0.311 57.894 58.200 0.007 0.000 1.043 211 S CB 0.235 63.438 63.200 0.005 0.000 0.939 211 S HN 0.368 nan 8.310 nan 0.000 0.504 212 Y N 1.872 122.171 120.300 -0.002 0.000 2.466 212 Y HA 0.237 5.081 4.550 0.490 0.000 0.272 212 Y C 1.424 177.324 175.900 0.001 0.000 1.169 212 Y CA -0.052 58.049 58.100 0.001 0.000 1.285 212 Y CB 0.055 38.515 38.460 0.001 0.000 1.078 212 Y HN 0.700 nan 8.280 nan 0.000 0.523 213 Q N 1.416 121.276 119.800 0.101 0.000 2.394 213 Q HA 0.055 4.688 4.340 0.488 0.000 0.248 213 Q C -0.224 175.790 176.000 0.023 0.000 0.992 213 Q CA -0.499 55.337 55.803 0.055 0.000 0.888 213 Q CB 0.718 29.480 28.738 0.040 0.000 1.257 213 Q HN 0.173 nan 8.270 nan 0.000 0.462 214 E N 1.612 121.824 120.200 0.019 0.000 2.373 214 E HA 0.167 4.810 4.350 0.488 0.000 0.267 214 E C -0.528 176.073 176.600 0.002 0.000 1.032 214 E CA -0.071 56.334 56.400 0.007 0.000 0.889 214 E CB 1.364 31.068 29.700 0.007 0.000 0.984 214 E HN 0.475 nan 8.360 nan 0.000 0.425 215 V N 0.499 120.414 119.914 0.001 0.000 2.656 215 V HA 0.442 4.855 4.120 0.488 0.000 0.307 215 V C -0.430 175.667 176.094 0.005 0.000 1.051 215 V CA -1.176 61.128 62.300 0.006 0.000 0.893 215 V CB 1.964 33.798 31.823 0.019 0.000 0.999 215 V HN 0.494 nan 8.190 nan 0.000 0.426 216 N N 4.338 123.035 118.700 -0.006 0.000 2.408 216 N HA 0.457 5.490 4.740 0.488 0.000 0.257 216 N C -0.778 174.718 175.510 -0.023 0.000 1.064 216 N CA -0.327 52.708 53.050 -0.025 0.000 0.952 216 N CB 0.648 39.105 38.487 -0.050 0.000 1.093 216 N HN 0.856 nan 8.380 nan 0.000 0.490 217 L N 2.889 124.113 121.223 0.002 0.000 2.264 217 L HA 0.379 5.012 4.340 0.488 0.000 0.287 217 L C 0.221 177.061 176.870 -0.051 0.000 1.039 217 L CA -0.364 54.519 54.840 0.071 0.000 0.829 217 L CB 0.788 42.924 42.059 0.127 0.000 1.211 217 L HN 0.548 nan 8.230 nan 0.000 0.427 218 E N 4.478 124.500 120.200 -0.298 0.000 2.402 218 E HA 0.421 5.064 4.350 0.488 0.000 0.244 218 E C -1.670 174.563 176.600 -0.611 0.000 0.945 218 E CA -0.449 55.752 56.400 -0.333 0.000 0.774 218 E CB 0.831 30.365 29.700 -0.278 0.000 1.296 218 E HN 0.338 nan 8.360 nan 0.000 0.414 219 F N 1.050 120.848 119.950 -0.254 0.000 2.547 219 F HA 0.465 5.274 4.527 0.470 0.000 0.316 219 F C 0.706 176.355 175.800 -0.253 0.000 1.121 219 F CA -0.843 56.975 58.000 -0.303 0.000 0.911 219 F CB 2.218 40.994 39.000 -0.373 0.000 1.179 219 F HN 0.391 nan 8.300 nan 0.000 0.443 220 G N 2.288 111.055 108.800 -0.056 0.000 2.320 220 G HA2 0.528 4.781 3.960 0.488 0.000 0.300 220 G HA3 0.528 4.781 3.960 0.488 0.000 0.300 220 G C -1.264 173.607 174.900 -0.049 0.000 1.126 220 G CA -0.433 44.639 45.100 -0.047 0.000 0.896 220 G HN 0.455 nan 8.290 nan 0.000 0.436 221 V N 3.795 123.674 119.914 -0.058 0.000 2.378 221 V HA 0.246 4.659 4.120 0.488 0.000 0.288 221 V C -0.627 175.331 176.094 -0.227 0.000 1.016 221 V CA -1.145 61.089 62.300 -0.109 0.000 0.840 221 V CB 1.573 33.411 31.823 0.025 0.000 0.994 221 V HN 0.642 nan 8.190 nan 0.000 0.431 222 D N 3.397 123.571 120.400 -0.378 0.000 2.304 222 D HA 0.450 5.383 4.640 0.488 0.000 0.250 222 D C 0.394 176.370 176.300 -0.541 0.000 1.107 222 D CA 0.232 53.946 54.000 -0.476 0.000 0.885 222 D CB 2.017 42.376 40.800 -0.736 0.000 1.192 222 D HN 0.725 nan 8.370 nan 0.000 0.436 223 T N -1.591 112.791 114.554 -0.286 0.000 2.876 223 T HA 0.659 5.302 4.350 0.488 0.000 0.289 223 T C -0.622 174.137 174.700 0.099 0.000 1.014 223 T CA -0.844 61.110 62.100 -0.244 0.000 0.986 223 T CB 1.834 70.341 68.868 -0.602 0.000 1.021 223 T HN 0.150 nan 8.240 nan 0.000 0.458 224 V N 1.088 121.132 119.914 0.217 0.000 3.048 224 V HA 0.924 5.337 4.120 0.488 0.000 0.303 224 V C -0.171 175.999 176.094 0.126 0.000 1.214 224 V CA 0.623 63.024 62.300 0.168 0.000 0.984 224 V CB 1.735 33.666 31.823 0.181 0.000 1.054 224 V HN 1.692 nan 8.190 nan 0.000 0.430 225 G N 2.655 111.497 108.800 0.070 0.000 2.313 225 G HA2 0.694 4.947 3.960 0.488 0.000 0.296 225 G HA3 0.694 4.947 3.960 0.488 0.000 0.296 225 G C -0.564 174.330 174.900 -0.010 0.000 1.356 225 G CA 0.243 45.357 45.100 0.023 0.000 0.833 225 G HN 1.691 nan 8.290 nan 0.000 0.552 226 G N -1.766 107.012 108.800 -0.036 0.000 2.559 226 G HA2 0.674 4.927 3.960 0.488 0.000 0.291 226 G HA3 0.674 4.927 3.960 0.488 0.000 0.291 226 G C -1.136 173.878 174.900 0.190 0.000 1.424 226 G CA 0.024 45.146 45.100 0.038 0.000 0.786 226 G HN 0.933 nan 8.290 nan 0.000 0.485 227 T N 1.006 115.711 114.554 0.252 0.000 2.799 227 T HA 0.455 5.098 4.350 0.488 0.000 0.286 227 T C -0.552 174.373 174.700 0.375 0.000 0.973 227 T CA -0.085 62.166 62.100 0.251 0.000 1.035 227 T CB 1.088 70.009 68.868 0.088 0.000 0.932 227 T HN 0.394 nan 8.240 nan 0.000 0.469 228 F N 3.228 123.274 119.950 0.160 0.000 2.471 228 F HA 0.248 5.068 4.527 0.489 0.000 0.353 228 F C 1.144 176.883 175.800 -0.102 0.000 1.113 228 F CA -0.974 56.906 58.000 -0.200 0.000 1.262 228 F CB 0.552 39.402 39.000 -0.251 0.000 1.146 228 F HN 0.424 nan 8.300 nan 0.000 0.578 229 R N 6.666 126.518 120.500 -1.080 0.000 4.154 229 R HA 0.052 4.685 4.340 0.488 0.000 0.186 229 R C 1.162 177.084 176.300 -0.629 0.000 1.750 229 R CA -0.090 55.573 56.100 -0.729 0.000 1.431 229 R CB -0.589 29.293 30.300 -0.697 0.000 1.383 229 R HN 0.708 nan 8.270 nan 0.000 0.788 230 I N 1.301 121.746 120.570 -0.210 0.000 2.394 230 I HA -0.205 4.258 4.170 0.488 0.000 0.251 230 I C 1.396 177.751 176.117 0.396 0.000 1.136 230 I CA 1.681 63.157 61.300 0.292 0.000 1.425 230 I CB 0.267 38.526 38.000 0.432 0.000 1.079 230 I HN 0.277 nan 8.210 nan 0.000 0.425 231 E N 0.506 120.819 120.200 0.189 0.000 2.051 231 E HA -0.227 4.416 4.350 0.488 0.000 0.192 231 E C 2.130 178.830 176.600 0.167 0.000 0.991 231 E CA 1.686 58.194 56.400 0.179 0.000 0.799 231 E CB -0.294 29.448 29.700 0.070 0.000 0.748 231 E HN 0.545 nan 8.360 nan 0.000 0.449 232 E N -0.555 119.665 120.200 0.032 0.000 2.150 232 E HA -0.182 4.461 4.350 0.488 0.000 0.193 232 E C 1.733 178.485 176.600 0.253 0.000 0.985 232 E CA 0.722 57.108 56.400 -0.024 0.000 0.814 232 E CB -0.171 29.263 29.700 -0.443 0.000 0.752 232 E HN 0.315 nan 8.360 nan 0.000 0.466 233 Y N -0.314 120.162 120.300 0.293 0.000 2.224 233 Y HA -0.205 4.639 4.550 0.489 0.000 0.289 233 Y C 1.386 177.328 175.900 0.069 0.000 1.146 233 Y CA 1.421 59.703 58.100 0.304 0.000 1.182 233 Y CB 0.017 38.660 38.460 0.306 0.000 0.983 233 Y HN -0.033 nan 8.280 nan 0.000 0.524 234 F N -0.989 119.113 119.950 0.253 0.000 2.776 234 F HA 0.041 4.861 4.527 0.488 0.000 0.300 234 F C 2.294 178.134 175.800 0.067 0.000 1.116 234 F CA 0.747 58.830 58.000 0.138 0.000 1.375 234 F CB 0.087 39.217 39.000 0.216 0.000 1.109 234 F HN 0.162 nan 8.300 nan 0.000 0.585 235 S N -1.988 113.834 115.700 0.202 0.000 2.554 235 S HA 0.133 4.896 4.470 0.488 0.000 0.227 235 S C 0.495 175.134 174.600 0.065 0.000 1.050 235 S CA -0.290 57.983 58.200 0.122 0.000 0.927 235 S CB -0.055 63.207 63.200 0.104 0.000 0.859 235 S HN 0.135 nan 8.310 nan 0.000 0.494 236 N N 1.836 120.575 118.700 0.066 0.000 2.564 236 N HA 0.268 5.301 4.740 0.488 0.000 0.248 236 N C 0.414 175.952 175.510 0.047 0.000 0.986 236 N CA -0.194 52.893 53.050 0.062 0.000 0.921 236 N CB 1.347 39.879 38.487 0.076 0.000 1.136 236 N HN 0.162 nan 8.380 nan 0.000 0.509 237 E N 0.902 121.104 120.200 0.003 0.000 2.153 237 E HA -0.153 4.490 4.350 0.488 0.000 0.194 237 E C 1.378 177.965 176.600 -0.021 0.000 0.988 237 E CA 1.535 57.911 56.400 -0.040 0.000 0.811 237 E CB -0.105 29.577 29.700 -0.031 0.000 0.746 237 E HN 0.776 nan 8.360 nan 0.000 0.466 238 T N -1.526 113.047 114.554 0.032 0.000 3.023 238 T HA -0.077 4.566 4.350 0.488 0.000 0.266 238 T C 1.767 176.530 174.700 0.105 0.000 1.093 238 T CA 0.361 62.492 62.100 0.051 0.000 1.129 238 T CB -0.303 68.598 68.868 0.055 0.000 0.899 238 T HN 0.074 nan 8.240 nan 0.000 0.491 239 F N 2.088 122.031 119.950 -0.012 0.000 2.187 239 F HA 0.287 5.107 4.527 0.488 0.000 0.295 239 F C 2.296 178.126 175.800 0.051 0.000 1.091 239 F CA 0.983 59.002 58.000 0.031 0.000 1.308 239 F CB -0.276 38.734 39.000 0.016 0.000 1.030 239 F HN 0.077 nan 8.300 nan 0.000 0.487 240 K N 0.619 120.939 120.400 -0.134 0.000 2.113 240 K HA -0.234 4.379 4.320 0.488 0.000 0.208 240 K C 2.089 178.555 176.600 -0.223 0.000 1.047 240 K CA 1.807 57.847 56.287 -0.412 0.000 0.928 240 K CB -0.127 31.996 32.500 -0.629 0.000 0.716 240 K HN 0.244 nan 8.250 nan 0.000 0.446 241 K N 0.511 120.833 120.400 -0.129 0.000 2.062 241 K HA -0.152 4.461 4.320 0.488 0.000 0.205 241 K C 2.145 178.731 176.600 -0.023 0.000 1.051 241 K CA 1.784 58.032 56.287 -0.065 0.000 0.941 241 K CB -0.026 32.453 32.500 -0.035 0.000 0.719 241 K HN 0.308 nan 8.250 nan 0.000 0.440 242 K N 0.625 121.020 120.400 -0.009 0.000 2.097 242 K HA -0.059 4.554 4.320 0.488 0.000 0.205 242 K C 1.919 178.589 176.600 0.117 0.000 1.050 242 K CA 1.126 57.460 56.287 0.078 0.000 0.938 242 K CB -0.392 32.178 32.500 0.117 0.000 0.718 242 K HN -0.172 nan 8.250 nan 0.000 0.442 243 V N 2.775 122.667 119.914 -0.037 0.000 2.233 243 V HA -0.278 4.135 4.120 0.488 0.000 0.247 243 V C 1.897 177.937 176.094 -0.090 0.000 1.050 243 V CA 2.334 64.557 62.300 -0.128 0.000 1.010 243 V CB -0.610 31.157 31.823 -0.093 0.000 0.637 243 V HN 0.404 nan 8.190 nan 0.000 0.444 244 D N 0.032 120.412 120.400 -0.032 0.000 2.123 244 D HA -0.142 4.791 4.640 0.488 0.000 0.196 244 D C 2.080 178.344 176.300 -0.061 0.000 0.992 244 D CA 1.215 55.184 54.000 -0.052 0.000 0.833 244 D CB -0.460 40.320 40.800 -0.032 0.000 0.954 244 D HN 0.384 nan 8.370 nan 0.000 0.455 245 N N 0.068 118.760 118.700 -0.013 0.000 2.142 245 N HA -0.131 4.902 4.740 0.488 0.000 0.186 245 N C 1.712 177.226 175.510 0.006 0.000 1.023 245 N CA 0.370 53.415 53.050 -0.007 0.000 0.852 245 N CB -0.593 37.913 38.487 0.031 0.000 0.998 245 N HN 0.209 nan 8.380 nan 0.000 0.424 246 F N 1.906 121.823 119.950 -0.054 0.000 2.075 246 F HA -0.057 4.762 4.527 0.487 0.000 0.297 246 F C 2.111 177.849 175.800 -0.104 0.000 1.113 246 F CA 1.128 59.131 58.000 0.006 0.000 1.218 246 F CB -0.349 38.700 39.000 0.081 0.000 0.984 246 F HN -0.073 nan 8.300 nan 0.000 0.472 247 L N -0.002 121.122 121.223 -0.166 0.000 2.042 247 L HA -0.244 4.389 4.340 0.488 0.000 0.210 247 L C 2.143 178.839 176.870 -0.289 0.000 1.076 247 L CA 1.532 56.164 54.840 -0.347 0.000 0.749 247 L CB -0.911 40.887 42.059 -0.434 0.000 0.893 247 L HN 0.139 nan 8.230 nan 0.000 0.432 248 D N 0.004 120.265 120.400 -0.230 0.000 2.144 248 D HA -0.193 4.740 4.640 0.488 0.000 0.199 248 D C 2.147 178.287 176.300 -0.266 0.000 0.984 248 D CA 1.177 55.050 54.000 -0.212 0.000 0.834 248 D CB 0.020 40.724 40.800 -0.162 0.000 0.955 248 D HN 0.217 nan 8.370 nan 0.000 0.465 249 K N -0.700 119.481 120.400 -0.365 0.000 2.103 249 K HA -0.107 4.506 4.320 0.488 0.000 0.204 249 K C 0.704 176.941 176.600 -0.606 0.000 1.052 249 K CA 0.880 56.830 56.287 -0.563 0.000 0.945 249 K CB 0.110 32.129 32.500 -0.802 0.000 0.722 249 K HN 0.150 nan 8.250 nan 0.000 0.443 250 Y N 0.920 121.078 120.300 -0.235 0.000 2.660 250 Y HA 0.239 5.082 4.550 0.489 0.000 0.254 250 Y C -0.404 175.495 175.900 -0.002 0.000 1.176 250 Y CA -0.734 57.301 58.100 -0.109 0.000 1.195 250 Y CB 0.217 38.441 38.460 -0.394 0.000 1.190 250 Y HN 0.045 nan 8.280 nan 0.000 0.535 251 E N 1.440 121.636 120.200 -0.007 0.000 2.652 251 E HA 0.129 4.772 4.350 0.488 0.000 0.255 251 E C 0.651 177.278 176.600 0.044 0.000 0.952 251 E CA 0.159 56.530 56.400 -0.048 0.000 0.947 251 E CB 0.436 30.049 29.700 -0.145 0.000 0.912 251 E HN 0.496 nan 8.360 nan 0.000 0.489 252 G N 3.878 112.712 108.800 0.058 0.000 2.477 252 G HA2 0.206 4.459 3.960 0.488 0.000 0.304 252 G HA3 0.206 4.459 3.960 0.488 0.000 0.304 252 G C -0.664 174.223 174.900 -0.021 0.000 1.175 252 G CA -0.699 44.446 45.100 0.075 0.000 0.907 252 G HN 0.455 nan 8.290 nan 0.000 0.509 253 K N -0.028 120.356 120.400 -0.027 0.000 2.518 253 K HA 0.326 4.939 4.320 0.488 0.000 0.276 253 K C 0.838 177.375 176.600 -0.104 0.000 0.974 253 K CA 0.490 56.737 56.287 -0.068 0.000 0.986 253 K CB 0.424 32.895 32.500 -0.047 0.000 0.901 253 K HN 0.632 nan 8.250 nan 0.000 0.497 254 A N 3.850 126.592 122.820 -0.131 0.000 2.545 254 A HA 0.046 4.659 4.320 0.488 0.000 0.253 254 A C 1.383 178.814 177.584 -0.254 0.000 1.074 254 A CA 0.091 52.020 52.037 -0.181 0.000 0.760 254 A CB -0.764 18.125 19.000 -0.185 0.000 1.005 254 A HN 0.896 nan 8.150 nan 0.000 0.506 255 I N 0.627 121.009 120.570 -0.312 0.000 2.567 255 I HA -0.152 4.311 4.170 0.488 0.000 0.257 255 I C 1.433 177.212 176.117 -0.563 0.000 1.184 255 I CA 1.794 62.829 61.300 -0.442 0.000 1.451 255 I CB -0.412 37.353 38.000 -0.391 0.000 1.089 255 I HN 0.631 nan 8.210 nan 0.000 0.441 256 D N 0.636 120.550 120.400 -0.811 0.000 2.350 256 D HA -0.209 4.724 4.640 0.488 0.000 0.216 256 D C 1.293 177.289 176.300 -0.506 0.000 0.968 256 D CA 0.867 54.108 54.000 -1.264 0.000 0.894 256 D CB -0.608 39.556 40.800 -1.060 0.000 0.909 256 D HN 0.423 nan 8.370 nan 0.000 0.520 257 D N 0.311 120.538 120.400 -0.287 0.000 2.349 257 D HA 0.154 5.087 4.640 0.488 0.000 0.215 257 D C 0.664 176.959 176.300 -0.010 0.000 1.016 257 D CA 0.204 54.138 54.000 -0.110 0.000 0.870 257 D CB 0.086 40.834 40.800 -0.086 0.000 0.917 257 D HN 0.326 nan 8.370 nan 0.000 0.524 258 A N 0.763 123.584 122.820 0.002 0.000 2.407 258 A HA 0.087 4.700 4.320 0.488 0.000 0.248 258 A C 0.705 178.450 177.584 0.267 0.000 1.082 258 A CA -0.239 51.893 52.037 0.158 0.000 0.785 258 A CB 0.382 19.515 19.000 0.221 0.000 1.020 258 A HN -0.113 nan 8.150 nan 0.000 0.489 259 D N 0.669 121.251 120.400 0.302 0.000 2.218 259 D HA -0.119 4.814 4.640 0.488 0.000 0.204 259 D C 1.787 178.356 176.300 0.447 0.000 0.976 259 D CA 1.869 56.085 54.000 0.360 0.000 0.853 259 D CB 0.030 41.039 40.800 0.348 0.000 0.939 259 D HN 0.584 nan 8.370 nan 0.000 0.481 260 S N -0.908 115.023 115.700 0.384 0.000 2.634 260 S HA -0.005 4.758 4.470 0.488 0.000 0.221 260 S C 0.221 174.933 174.600 0.186 0.000 0.952 260 S CA -0.718 57.505 58.200 0.038 0.000 0.930 260 S CB -0.489 62.697 63.200 -0.022 0.000 0.780 260 S HN 0.270 nan 8.310 nan 0.000 0.498 261 Y N 1.580 121.984 120.300 0.173 0.000 2.304 261 Y HA 0.577 5.419 4.550 0.486 0.000 0.328 261 Y C -0.774 175.061 175.900 -0.108 0.000 1.123 261 Y CA -1.496 56.642 58.100 0.063 0.000 1.218 261 Y CB 0.602 39.098 38.460 0.061 0.000 1.207 261 Y HN 0.234 nan 8.280 nan 0.000 0.495 262 F N 6.449 125.665 119.950 -1.225 0.000 2.608 262 F HA 0.386 5.207 4.527 0.489 0.000 0.309 262 F C -1.784 173.354 175.800 -1.104 0.000 1.103 262 F CA -0.772 56.505 58.000 -1.204 0.000 0.954 262 F CB 1.457 39.577 39.000 -1.466 0.000 1.267 262 F HN 0.664 nan 8.300 nan 0.000 0.444 263 D N 3.116 122.609 120.400 -1.511 0.000 2.645 263 D HA 0.488 5.421 4.640 0.488 0.000 0.228 263 D C -1.994 173.589 176.300 -1.194 0.000 1.148 263 D CA -0.362 53.040 54.000 -0.995 0.000 0.860 263 D CB 2.754 43.232 40.800 -0.536 0.000 1.548 263 D HN 0.457 nan 8.370 nan 0.000 0.460 264 D N 0.093 120.079 120.400 -0.690 0.000 2.648 264 D HA 0.386 5.319 4.640 0.488 0.000 0.244 264 D C -1.179 174.827 176.300 -0.490 0.000 1.244 264 D CA -0.513 53.086 54.000 -0.667 0.000 0.772 264 D CB 2.123 42.422 40.800 -0.835 0.000 1.379 264 D HN 0.404 nan 8.370 nan 0.000 0.428 265 I N 2.665 122.999 120.570 -0.393 0.000 2.306 265 I HA 0.294 4.757 4.170 0.488 0.000 0.288 265 I C -0.217 175.769 176.117 -0.220 0.000 1.036 265 I CA -0.573 60.586 61.300 -0.235 0.000 1.221 265 I CB 0.386 38.302 38.000 -0.140 0.000 1.385 265 I HN 0.127 nan 8.210 nan 0.000 0.472 266 F N 4.956 124.923 119.950 0.027 0.000 2.412 266 F HA 0.286 5.105 4.527 0.487 0.000 0.348 266 F C 0.838 176.702 175.800 0.107 0.000 1.102 266 F CA -0.175 57.888 58.000 0.105 0.000 1.196 266 F CB 0.478 39.601 39.000 0.204 0.000 1.144 266 F HN 0.440 nan 8.300 nan 0.000 0.541 267 N N 0.943 119.806 118.700 0.271 0.000 2.430 267 N HA 0.391 5.423 4.740 0.488 0.000 0.298 267 N C 0.468 176.079 175.510 0.168 0.000 1.130 267 N CA 0.065 53.218 53.050 0.172 0.000 0.894 267 N CB 1.741 40.292 38.487 0.108 0.000 1.209 267 N HN 0.812 nan 8.380 nan 0.000 0.503 268 G N -0.151 108.726 108.800 0.128 0.000 2.272 268 G HA2 -0.213 4.040 3.960 0.488 0.000 0.280 268 G HA3 -0.213 4.040 3.960 0.488 0.000 0.280 268 G C -0.384 174.580 174.900 0.106 0.000 1.067 268 G CA 0.081 45.242 45.100 0.102 0.000 0.902 268 G HN 0.377 nan 8.290 nan 0.000 0.500 269 V N 0.157 120.166 119.914 0.158 0.000 2.472 269 V HA 0.750 5.162 4.120 0.488 0.000 0.290 269 V C 0.472 176.681 176.094 0.192 0.000 1.037 269 V CA 0.077 62.473 62.300 0.159 0.000 0.908 269 V CB 1.763 33.734 31.823 0.248 0.000 0.985 269 V HN 0.755 nan 8.190 nan 0.000 0.454 270 K N 4.170 124.539 120.400 -0.053 0.000 2.443 270 K HA 0.780 5.393 4.320 0.488 0.000 0.251 270 K C -3.192 172.959 176.600 -0.749 0.000 0.972 270 K CA -2.270 53.812 56.287 -0.342 0.000 0.833 270 K CB 2.136 34.512 32.500 -0.206 0.000 1.317 270 K HN 0.280 nan 8.250 nan 0.000 0.441 271 P HA 0.028 nan 4.420 nan 0.000 0.271 271 P C -1.117 175.904 177.300 -0.466 0.000 1.218 271 P CA -0.340 62.106 63.100 -1.090 0.000 0.780 271 P CB 0.447 31.304 31.700 -1.405 0.000 0.901 272 N N 1.709 120.239 118.700 -0.283 0.000 2.476 272 N HA 0.117 5.149 4.740 0.488 0.000 0.287 272 N C 0.782 176.264 175.510 -0.048 0.000 1.262 272 N CA -0.619 52.350 53.050 -0.135 0.000 0.980 272 N CB 0.188 38.613 38.487 -0.103 0.000 1.163 272 N HN 0.323 nan 8.380 nan 0.000 0.592 273 K N -1.097 119.293 120.400 -0.017 0.000 2.504 273 K HA 0.020 4.633 4.320 0.488 0.000 0.195 273 K C -0.012 176.606 176.600 0.031 0.000 1.036 273 K CA 1.050 57.349 56.287 0.020 0.000 0.984 273 K CB -0.546 31.962 32.500 0.012 0.000 0.788 273 K HN 0.550 nan 8.250 nan 0.000 0.488 274 N N -0.355 118.356 118.700 0.018 0.000 2.280 274 N HA -0.024 5.009 4.740 0.488 0.000 0.192 274 N C -0.631 174.880 175.510 0.001 0.000 1.109 274 N CA -0.440 52.614 53.050 0.006 0.000 0.855 274 N CB 0.118 38.597 38.487 -0.014 0.000 0.974 274 N HN 0.142 nan 8.380 nan 0.000 0.482 275 Y N 1.853 122.081 120.300 -0.120 0.000 2.442 275 Y HA 0.141 4.984 4.550 0.488 0.000 0.330 275 Y C -0.253 175.554 175.900 -0.154 0.000 1.129 275 Y CA -0.313 57.676 58.100 -0.185 0.000 1.365 275 Y CB 0.566 38.823 38.460 -0.339 0.000 1.233 275 Y HN -0.273 nan 8.280 nan 0.000 0.529 276 V N 8.332 127.892 119.914 -0.590 0.000 2.328 276 V HA 0.156 4.569 4.120 0.488 0.000 0.278 276 V C -0.424 175.417 176.094 -0.421 0.000 1.021 276 V CA -0.872 61.233 62.300 -0.326 0.000 0.838 276 V CB -0.273 31.413 31.823 -0.228 0.000 0.999 276 V HN 0.685 nan 8.190 nan 0.000 0.447 277 Y N 0.000 120.273 120.300 -0.046 0.000 2.660 277 Y HA 0.000 4.844 4.550 0.489 0.000 0.201 277 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 277 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 277 Y HN 0.000 nan 8.280 nan 0.000 0.758