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 2dto_1_A DATA FIRST_RESID 2 DATA SEQUENCE LGLKTSIIGR RVIYFQEITS TNEFAKTSYL EEGTVIVADK QTXGHGRLNR DATA SEQUENCE KWESPEGGLW LSIVLSPKVP QKDLPKIVFL GAVGVVETLK EFSIDGRIKW DATA SEQUENCE PNDVLVNYKK IAGVLVEGKG DKIVLGIGLN VNNKVPNGAT SXKLELGSEV DATA SEQUENCE PLLSVFRSLI TNLDRLYLNF LKNPXDILNL VRDNXILGVR VKILGDGSFE DATA SEQUENCE GIAEDIDDFG RLIIRLDSGE VKKVIYGDVS LRFL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.889 176.870 0.032 0.000 1.165 2 L CA 0.000 54.847 54.840 0.012 0.000 0.813 2 L CB 0.000 42.079 42.059 0.033 0.000 0.961 3 G N 2.506 111.323 108.800 0.028 0.000 2.249 3 G HA2 -0.269 3.701 3.960 0.016 0.000 0.273 3 G HA3 -0.269 3.701 3.960 0.016 0.000 0.273 3 G C 0.156 175.080 174.900 0.040 0.000 1.036 3 G CA 0.371 45.488 45.100 0.029 0.000 0.824 3 G HN 0.201 nan 8.290 nan 0.000 0.504 4 L N -0.641 120.615 121.223 0.055 0.000 2.456 4 L HA 0.253 4.603 4.340 0.016 0.000 0.272 4 L C 1.198 178.093 176.870 0.041 0.000 1.189 4 L CA 0.022 54.897 54.840 0.059 0.000 0.846 4 L CB 0.551 42.659 42.059 0.081 0.000 1.111 4 L HN -0.039 nan 8.230 nan 0.000 0.475 5 K N 1.134 121.553 120.400 0.032 0.000 2.478 5 K HA 0.149 4.479 4.320 0.016 0.000 0.205 5 K C 0.384 176.999 176.600 0.025 0.000 1.033 5 K CA -0.067 56.236 56.287 0.026 0.000 1.091 5 K CB 0.306 32.818 32.500 0.020 0.000 0.844 5 K HN 0.729 nan 8.250 nan 0.000 0.507 6 T N -1.888 112.682 114.554 0.027 0.000 2.860 6 T HA 0.172 4.531 4.350 0.016 0.000 0.299 6 T C 1.371 176.094 174.700 0.038 0.000 1.045 6 T CA -0.240 61.876 62.100 0.028 0.000 1.071 6 T CB 1.369 70.248 68.868 0.019 0.000 0.985 6 T HN -0.100 nan 8.240 nan 0.000 0.537 7 S N 0.542 116.270 115.700 0.047 0.000 2.388 7 S HA 0.174 4.653 4.470 0.016 0.000 0.223 7 S C 1.579 176.221 174.600 0.069 0.000 1.034 7 S CA 0.311 58.543 58.200 0.054 0.000 0.963 7 S CB -0.306 62.926 63.200 0.054 0.000 0.827 7 S HN 0.709 nan 8.310 nan 0.000 0.481 8 I N -0.105 120.519 120.570 0.091 0.000 3.623 8 I HA 0.266 4.445 4.170 0.016 0.000 0.253 8 I C -0.216 175.943 176.117 0.070 0.000 1.144 8 I CA 0.025 61.390 61.300 0.109 0.000 1.461 8 I CB 0.203 38.326 38.000 0.205 0.000 1.575 8 I HN 0.025 nan 8.210 nan 0.000 0.445 9 I N 2.707 123.307 120.570 0.050 0.000 2.505 9 I HA 0.150 4.329 4.170 0.016 0.000 0.287 9 I C 0.967 177.085 176.117 0.001 0.000 1.104 9 I CA 0.713 62.005 61.300 -0.012 0.000 1.387 9 I CB 0.196 38.159 38.000 -0.063 0.000 1.404 9 I HN 0.590 nan 8.210 nan 0.000 0.528 10 G N 5.160 113.974 108.800 0.024 0.000 2.163 10 G HA2 -0.225 3.745 3.960 0.016 0.000 0.213 10 G HA3 -0.225 3.745 3.960 0.016 0.000 0.213 10 G C 1.048 175.991 174.900 0.072 0.000 0.991 10 G CA -0.281 44.855 45.100 0.059 0.000 0.653 10 G HN 0.636 nan 8.290 nan 0.000 0.518 11 R N -0.363 120.174 120.500 0.062 0.000 2.120 11 R HA 0.057 4.407 4.340 0.016 0.000 0.234 11 R C 1.168 177.508 176.300 0.067 0.000 1.123 11 R CA 1.198 57.334 56.100 0.060 0.000 0.975 11 R CB 0.013 30.347 30.300 0.057 0.000 0.866 11 R HN 0.408 nan 8.270 nan 0.000 0.446 12 R N -0.481 120.066 120.500 0.078 0.000 2.698 12 R HA 0.460 4.809 4.340 0.016 0.000 0.275 12 R C -1.565 174.802 176.300 0.111 0.000 1.001 12 R CA -0.698 55.452 56.100 0.085 0.000 0.896 12 R CB 2.942 33.291 30.300 0.081 0.000 1.218 12 R HN -0.171 nan 8.270 nan 0.000 0.462 13 V N 3.791 123.772 119.914 0.111 0.000 2.623 13 V HA 0.476 4.605 4.120 0.016 0.000 0.304 13 V C -0.547 175.606 176.094 0.099 0.000 1.054 13 V CA -0.664 61.719 62.300 0.139 0.000 0.882 13 V CB 2.203 34.123 31.823 0.162 0.000 1.002 13 V HN 0.607 nan 8.190 nan 0.000 0.424 14 I N 5.172 125.815 120.570 0.121 0.000 2.354 14 I HA 0.401 4.580 4.170 0.016 0.000 0.286 14 I C -0.996 175.160 176.117 0.065 0.000 1.007 14 I CA -0.657 60.667 61.300 0.039 0.000 1.167 14 I CB 1.216 39.261 38.000 0.074 0.000 1.320 14 I HN 0.693 nan 8.210 nan 0.000 0.458 15 Y N 7.824 128.018 120.300 -0.177 0.000 2.342 15 Y HA 0.645 5.203 4.550 0.015 0.000 0.334 15 Y C -1.589 174.156 175.900 -0.259 0.000 1.067 15 Y CA -0.712 57.322 58.100 -0.109 0.000 1.128 15 Y CB 1.029 39.404 38.460 -0.141 0.000 1.200 15 Y HN 0.302 nan 8.280 nan 0.000 0.464 16 F N 4.006 123.364 119.950 -0.988 0.000 2.540 16 F HA 0.360 4.896 4.527 0.015 0.000 0.317 16 F C 0.939 176.130 175.800 -1.015 0.000 1.104 16 F CA -0.796 56.694 58.000 -0.850 0.000 0.913 16 F CB 2.304 41.023 39.000 -0.468 0.000 1.170 16 F HN 0.585 nan 8.300 nan 0.000 0.450 17 Q N 0.638 120.133 119.800 -0.509 0.000 2.119 17 Q HA -0.078 4.272 4.340 0.016 0.000 0.201 17 Q C 0.085 176.039 176.000 -0.077 0.000 0.972 17 Q CA 1.317 56.990 55.803 -0.218 0.000 0.847 17 Q CB 0.466 29.173 28.738 -0.051 0.000 0.903 17 Q HN 0.682 nan 8.270 nan 0.000 0.433 18 E N -0.453 119.721 120.200 -0.044 0.000 2.352 18 E HA 0.542 4.902 4.350 0.016 0.000 0.280 18 E C -1.878 174.686 176.600 -0.060 0.000 0.930 18 E CA -0.353 56.031 56.400 -0.027 0.000 0.765 18 E CB 1.766 31.459 29.700 -0.011 0.000 1.219 18 E HN 0.064 nan 8.360 nan 0.000 0.434 19 I N 1.842 122.327 120.570 -0.142 0.000 3.102 19 I HA 0.265 4.444 4.170 0.016 0.000 0.310 19 I C 1.138 177.151 176.117 -0.174 0.000 1.246 19 I CA -0.333 60.804 61.300 -0.272 0.000 0.979 19 I CB 2.270 39.886 38.000 -0.641 0.000 1.267 19 I HN 0.844 nan 8.210 nan 0.000 0.451 20 T N 0.582 115.049 114.554 -0.146 0.000 2.668 20 T HA 0.016 4.376 4.350 0.016 0.000 0.262 20 T C 0.649 175.297 174.700 -0.087 0.000 1.045 20 T CA 0.934 62.986 62.100 -0.080 0.000 1.152 20 T CB -0.183 68.663 68.868 -0.036 0.000 0.864 20 T HN 0.515 nan 8.240 nan 0.000 0.419 21 S N 0.126 115.763 115.700 -0.104 0.000 2.584 21 S HA 0.413 4.892 4.470 0.016 0.000 0.280 21 S C 0.812 175.341 174.600 -0.118 0.000 1.162 21 S CA 0.022 58.158 58.200 -0.106 0.000 0.951 21 S CB 1.402 64.580 63.200 -0.038 0.000 1.108 21 S HN 0.531 nan 8.310 nan 0.000 0.464 22 T N 2.850 117.322 114.554 -0.138 0.000 2.867 22 T HA -0.079 4.281 4.350 0.016 0.000 0.268 22 T C 1.435 176.122 174.700 -0.022 0.000 1.057 22 T CA 1.627 63.666 62.100 -0.101 0.000 1.136 22 T CB -0.609 68.225 68.868 -0.056 0.000 0.874 22 T HN 0.528 nan 8.240 nan 0.000 0.466 23 N N 1.227 119.879 118.700 -0.080 0.000 2.142 23 N HA -0.047 4.703 4.740 0.016 0.000 0.186 23 N C 2.060 177.574 175.510 0.006 0.000 1.023 23 N CA 1.134 54.148 53.050 -0.061 0.000 0.852 23 N CB -0.221 38.174 38.487 -0.154 0.000 0.998 23 N HN 0.410 nan 8.380 nan 0.000 0.424 24 E N -0.165 120.056 120.200 0.035 0.000 2.077 24 E HA -0.143 4.216 4.350 0.016 0.000 0.193 24 E C 1.776 178.388 176.600 0.020 0.000 0.989 24 E CA 0.543 56.970 56.400 0.046 0.000 0.800 24 E CB -0.527 29.211 29.700 0.064 0.000 0.746 24 E HN 0.399 nan 8.360 nan 0.000 0.452 25 F N 1.535 121.423 119.950 -0.103 0.000 2.134 25 F HA -0.173 4.364 4.527 0.016 0.000 0.299 25 F C 2.246 178.009 175.800 -0.062 0.000 1.097 25 F CA 1.553 59.491 58.000 -0.103 0.000 1.264 25 F CB -0.177 38.709 39.000 -0.190 0.000 1.001 25 F HN -0.003 nan 8.300 nan 0.000 0.479 26 A N 0.150 123.041 122.820 0.118 0.000 1.898 26 A HA -0.180 4.149 4.320 0.016 0.000 0.216 26 A C 2.237 179.778 177.584 -0.072 0.000 1.181 26 A CA 1.742 53.806 52.037 0.046 0.000 0.620 26 A CB -0.614 18.430 19.000 0.072 0.000 0.819 26 A HN 0.440 nan 8.150 nan 0.000 0.442 27 K N -0.966 119.390 120.400 -0.074 0.000 2.057 27 K HA -0.077 4.253 4.320 0.016 0.000 0.206 27 K C 2.077 178.577 176.600 -0.166 0.000 1.050 27 K CA 1.734 57.965 56.287 -0.093 0.000 0.935 27 K CB -0.316 32.148 32.500 -0.060 0.000 0.715 27 K HN 0.466 nan 8.250 nan 0.000 0.439 28 T N 0.972 115.395 114.554 -0.218 0.000 2.770 28 T HA -0.018 4.341 4.350 0.016 0.000 0.263 28 T C 1.019 175.450 174.700 -0.448 0.000 1.039 28 T CA 0.585 62.507 62.100 -0.297 0.000 1.142 28 T CB 0.045 68.755 68.868 -0.264 0.000 0.868 28 T HN 0.082 nan 8.240 nan 0.000 0.435 29 S N 0.658 116.042 115.700 -0.528 0.000 2.603 29 S HA 0.294 4.774 4.470 0.016 0.000 0.268 29 S C -0.749 173.620 174.600 -0.386 0.000 1.317 29 S CA -0.550 57.327 58.200 -0.539 0.000 1.012 29 S CB 0.132 62.888 63.200 -0.739 0.000 0.926 29 S HN 0.271 nan 8.310 nan 0.000 0.539 30 Y N 1.820 122.055 120.300 -0.108 0.000 2.504 30 Y HA 0.442 5.002 4.550 0.016 0.000 0.351 30 Y C 0.090 175.979 175.900 -0.018 0.000 0.988 30 Y CA -0.273 57.799 58.100 -0.047 0.000 1.239 30 Y CB -0.329 38.113 38.460 -0.029 0.000 1.128 30 Y HN 0.317 nan 8.280 nan 0.000 0.525 31 L N 2.632 123.925 121.223 0.117 0.000 2.388 31 L HA 0.485 4.834 4.340 0.016 0.000 0.264 31 L C -0.170 176.756 176.870 0.093 0.000 0.998 31 L CA -1.108 53.794 54.840 0.104 0.000 0.817 31 L CB 2.434 44.547 42.059 0.091 0.000 1.338 31 L HN 0.418 nan 8.230 nan 0.000 0.414 32 E N 1.026 121.278 120.200 0.088 0.000 2.373 32 E HA 0.101 4.460 4.350 0.016 0.000 0.263 32 E C -0.521 176.118 176.600 0.065 0.000 1.073 32 E CA -0.405 56.039 56.400 0.073 0.000 0.894 32 E CB 1.183 30.924 29.700 0.068 0.000 1.008 32 E HN 0.450 nan 8.360 nan 0.000 0.420 33 E N 0.224 120.461 120.200 0.062 0.000 2.452 33 E HA -0.005 4.355 4.350 0.016 0.000 0.261 33 E C 0.573 177.200 176.600 0.046 0.000 0.987 33 E CA 0.908 57.341 56.400 0.054 0.000 0.926 33 E CB 0.204 29.954 29.700 0.083 0.000 0.934 33 E HN 0.722 nan 8.360 nan 0.000 0.452 34 G N 3.200 112.003 108.800 0.006 0.000 2.217 34 G HA2 -0.251 3.718 3.960 0.016 0.000 0.246 34 G HA3 -0.251 3.718 3.960 0.016 0.000 0.246 34 G C 0.343 175.257 174.900 0.023 0.000 0.990 34 G CA 0.234 45.334 45.100 -0.000 0.000 0.627 34 G HN 0.621 nan 8.290 nan 0.000 0.522 35 T N 1.425 116.007 114.554 0.047 0.000 2.888 35 T HA 0.450 4.810 4.350 0.016 0.000 0.301 35 T C 0.431 175.184 174.700 0.088 0.000 1.001 35 T CA 0.255 62.405 62.100 0.083 0.000 1.147 35 T CB 2.034 70.967 68.868 0.108 0.000 0.931 35 T HN 0.489 nan 8.240 nan 0.000 0.541 36 V N 5.485 125.472 119.914 0.122 0.000 2.398 36 V HA 0.388 4.518 4.120 0.016 0.000 0.286 36 V C -0.057 176.153 176.094 0.194 0.000 1.026 36 V CA -0.910 61.478 62.300 0.148 0.000 0.868 36 V CB 1.397 33.340 31.823 0.201 0.000 0.982 36 V HN 0.691 nan 8.190 nan 0.000 0.443 37 I N 5.562 126.242 120.570 0.184 0.000 2.339 37 I HA 0.526 4.705 4.170 0.016 0.000 0.290 37 I C -0.189 176.032 176.117 0.174 0.000 0.994 37 I CA -0.338 61.082 61.300 0.200 0.000 1.191 37 I CB 1.431 39.541 38.000 0.183 0.000 1.343 37 I HN 0.376 nan 8.210 nan 0.000 0.458 38 V N 5.981 126.022 119.914 0.211 0.000 2.841 38 V HA 0.935 5.065 4.120 0.016 0.000 0.310 38 V C -0.904 175.298 176.094 0.180 0.000 1.090 38 V CA -0.301 62.117 62.300 0.196 0.000 0.930 38 V CB 2.099 34.047 31.823 0.209 0.000 1.014 38 V HN 0.905 nan 8.190 nan 0.000 0.425 39 A N 3.633 126.546 122.820 0.155 0.000 2.515 39 A HA 0.640 4.969 4.320 0.016 0.000 0.298 39 A C 0.178 177.889 177.584 0.211 0.000 1.059 39 A CA -0.408 51.687 52.037 0.097 0.000 0.698 39 A CB 1.596 20.598 19.000 0.002 0.000 1.289 39 A HN 0.786 nan 8.150 nan 0.000 0.404 40 D N 0.592 121.085 120.400 0.154 0.000 2.144 40 D HA -0.035 4.614 4.640 0.016 0.000 0.199 40 D C 0.436 176.945 176.300 0.348 0.000 0.984 40 D CA 1.921 56.051 54.000 0.217 0.000 0.834 40 D CB 0.148 41.053 40.800 0.175 0.000 0.955 40 D HN 0.701 nan 8.370 nan 0.000 0.465 41 K N -0.724 119.838 120.400 0.271 0.000 2.575 41 K HA 0.469 4.798 4.320 0.016 0.000 0.279 41 K C -1.202 175.413 176.600 0.025 0.000 0.969 41 K CA -0.881 55.531 56.287 0.208 0.000 0.868 41 K CB 1.790 34.361 32.500 0.120 0.000 1.457 41 K HN -0.265 nan 8.250 nan 0.000 0.426 42 Q N 1.272 120.993 119.800 -0.133 0.000 2.337 42 Q HA 0.338 4.687 4.340 0.016 0.000 0.266 42 Q C -0.574 175.347 176.000 -0.132 0.000 1.023 42 Q CA -1.048 54.665 55.803 -0.150 0.000 0.829 42 Q CB 2.473 31.088 28.738 -0.205 0.000 1.306 42 Q HN 0.836 nan 8.270 nan 0.000 0.449 46 H N -1.206 117.885 119.070 0.034 0.000 3.008 46 H HA 0.871 5.437 4.556 0.016 0.000 0.354 46 H C 0.392 175.722 175.328 0.004 0.000 1.252 46 H CA -0.366 55.713 56.048 0.051 0.000 1.117 46 H CB 1.419 31.181 29.762 0.000 0.000 1.857 46 H HN 0.941 nan 8.280 nan 0.000 0.547 47 G N 0.260 109.198 108.800 0.229 0.000 3.039 47 G HA2 0.413 4.383 3.960 0.016 0.000 0.159 47 G HA3 0.413 4.383 3.960 0.016 0.000 0.159 47 G C -0.531 174.483 174.900 0.190 0.000 1.284 47 G CA -1.392 43.779 45.100 0.117 0.000 0.996 47 G HN 0.619 nan 8.290 nan 0.000 0.592 48 R N -0.680 119.877 120.500 0.094 0.000 2.707 48 R HA 0.372 4.721 4.340 0.016 0.000 0.270 48 R C 0.247 176.560 176.300 0.022 0.000 1.083 48 R CA -0.341 55.789 56.100 0.048 0.000 1.182 48 R CB 0.245 30.550 30.300 0.008 0.000 1.084 48 R HN 0.381 nan 8.270 nan 0.000 0.528 49 L N 1.224 122.432 121.223 -0.024 0.000 3.781 49 L HA -0.377 3.972 4.340 0.016 0.000 0.426 49 L C 0.252 177.092 176.870 -0.051 0.000 1.197 49 L CA 0.712 55.524 54.840 -0.046 0.000 0.907 49 L CB -1.894 40.142 42.059 -0.038 0.000 1.812 49 L HN 1.014 nan 8.230 nan 0.000 0.956 50 N N -0.328 118.318 118.700 -0.090 0.000 2.714 50 N HA -0.206 4.543 4.740 0.016 0.000 0.250 50 N C 0.416 175.927 175.510 0.001 0.000 1.117 50 N CA 0.674 53.657 53.050 -0.112 0.000 0.719 50 N CB -0.087 38.322 38.487 -0.129 0.000 1.081 50 N HN 0.519 nan 8.380 nan 0.000 0.557 51 R N 1.161 121.693 120.500 0.053 0.000 2.491 51 R HA 0.066 4.415 4.340 0.016 0.000 0.283 51 R C 0.371 176.746 176.300 0.125 0.000 1.072 51 R CA -0.215 55.929 56.100 0.074 0.000 1.048 51 R CB 0.666 31.016 30.300 0.083 0.000 0.983 51 R HN 0.102 nan 8.270 nan 0.000 0.450 52 K N 2.941 123.390 120.400 0.081 0.000 2.451 52 K HA -0.035 4.295 4.320 0.016 0.000 0.280 52 K C -1.180 175.485 176.600 0.108 0.000 1.020 52 K CA 0.151 56.484 56.287 0.077 0.000 1.008 52 K CB 0.508 33.011 32.500 0.005 0.000 0.917 52 K HN 0.547 nan 8.250 nan 0.000 0.478 53 W N 6.834 128.082 121.300 -0.088 0.000 2.318 53 W HA 0.227 4.896 4.660 0.016 0.000 0.315 53 W C -0.977 175.395 176.519 -0.245 0.000 1.033 53 W CA -0.702 56.553 57.345 -0.150 0.000 1.275 53 W CB 1.020 30.373 29.460 -0.179 0.000 1.250 53 W HN 0.574 nan 8.180 nan 0.000 0.421 54 E N 3.328 123.095 120.200 -0.722 0.000 2.351 54 E HA 0.047 4.406 4.350 0.016 0.000 0.266 54 E C -0.233 175.851 176.600 -0.860 0.000 1.031 54 E CA 0.410 56.447 56.400 -0.604 0.000 0.911 54 E CB 0.994 30.407 29.700 -0.478 0.000 0.986 54 E HN 0.248 nan 8.360 nan 0.000 0.446 55 S N 4.894 120.178 115.700 -0.693 0.000 2.139 55 S HA 0.246 4.726 4.470 0.016 0.000 0.183 55 S C -2.216 172.125 174.600 -0.431 0.000 1.473 55 S CA -1.062 56.444 58.200 -1.156 0.000 1.263 55 S CB 0.740 63.211 63.200 -1.214 0.000 1.170 55 S HN 0.363 nan 8.310 nan 0.000 0.430 56 P HA 0.252 nan 4.420 nan 0.000 0.276 56 P C -0.354 177.173 177.300 0.378 0.000 1.261 56 P CA -0.427 62.755 63.100 0.136 0.000 0.800 56 P CB 0.781 32.529 31.700 0.080 0.000 1.066 57 E N -0.571 119.770 120.200 0.235 0.000 2.414 57 E HA 0.301 4.660 4.350 0.016 0.000 0.263 57 E C 1.096 177.795 176.600 0.164 0.000 1.000 57 E CA 1.205 57.733 56.400 0.213 0.000 0.914 57 E CB -0.315 29.458 29.700 0.122 0.000 0.948 57 E HN 0.807 nan 8.360 nan 0.000 0.444 58 G N 1.899 110.753 108.800 0.091 0.000 2.284 58 G HA2 -0.168 3.802 3.960 0.016 0.000 0.201 58 G HA3 -0.168 3.802 3.960 0.016 0.000 0.201 58 G C 0.445 175.271 174.900 -0.124 0.000 0.998 58 G CA -0.385 44.717 45.100 0.003 0.000 0.651 58 G HN 0.814 nan 8.290 nan 0.000 0.489 59 G N -0.611 108.043 108.800 -0.244 0.000 2.521 59 G HA2 0.692 4.661 3.960 0.016 0.000 0.323 59 G HA3 0.692 4.661 3.960 0.016 0.000 0.323 59 G C -0.875 173.215 174.900 -1.349 0.000 1.211 59 G CA -0.624 43.936 45.100 -0.899 0.000 0.979 59 G HN 0.889 nan 8.290 nan 0.000 0.490 60 L N 0.458 120.904 121.223 -1.296 0.000 2.277 60 L HA 0.592 4.942 4.340 0.016 0.000 0.284 60 L C -1.404 175.115 176.870 -0.586 0.000 1.028 60 L CA -1.149 53.254 54.840 -0.728 0.000 0.835 60 L CB 0.320 42.195 42.059 -0.306 0.000 1.215 60 L HN 0.516 nan 8.230 nan 0.000 0.425 61 W N 7.704 129.059 121.300 0.091 0.000 2.362 61 W HA 0.622 5.290 4.660 0.013 0.000 0.316 61 W C -0.898 175.638 176.519 0.030 0.000 1.024 61 W CA -0.995 56.381 57.345 0.051 0.000 1.270 61 W CB 1.023 30.519 29.460 0.060 0.000 1.273 61 W HN 0.390 nan 8.180 nan 0.000 0.424 62 L N 0.562 121.893 121.223 0.179 0.000 2.479 62 L HA 0.932 5.281 4.340 0.016 0.000 0.255 62 L C -0.475 176.418 176.870 0.038 0.000 1.026 62 L CA -1.095 53.817 54.840 0.120 0.000 0.842 62 L CB 1.935 44.090 42.059 0.159 0.000 1.444 62 L HN 0.063 nan 8.230 nan 0.000 0.409 63 S N 0.779 116.502 115.700 0.038 0.000 2.549 63 S HA 0.867 5.346 4.470 0.016 0.000 0.280 63 S C -0.846 173.760 174.600 0.011 0.000 1.109 63 S CA -0.418 57.779 58.200 -0.004 0.000 0.905 63 S CB 1.596 64.793 63.200 -0.005 0.000 1.081 63 S HN 0.591 nan 8.310 nan 0.000 0.477 64 I N 1.744 122.292 120.570 -0.037 0.000 2.498 64 I HA 0.402 4.582 4.170 0.016 0.000 0.290 64 I C -0.797 175.278 176.117 -0.070 0.000 1.032 64 I CA -0.989 60.279 61.300 -0.054 0.000 1.073 64 I CB 1.933 39.862 38.000 -0.118 0.000 1.251 64 I HN 0.259 nan 8.210 nan 0.000 0.426 65 V N 7.197 127.086 119.914 -0.040 0.000 2.461 65 V HA 0.382 4.512 4.120 0.016 0.000 0.275 65 V C 0.091 176.138 176.094 -0.079 0.000 1.047 65 V CA -0.136 62.142 62.300 -0.036 0.000 0.955 65 V CB 0.972 32.803 31.823 0.012 0.000 0.988 65 V HN 0.447 nan 8.190 nan 0.000 0.471 66 L N 3.774 124.948 121.223 -0.083 0.000 2.354 66 L HA 0.623 4.973 4.340 0.016 0.000 0.264 66 L C 0.079 176.972 176.870 0.039 0.000 1.008 66 L CA -0.355 54.432 54.840 -0.088 0.000 0.819 66 L CB 2.282 44.215 42.059 -0.210 0.000 1.339 66 L HN 0.538 nan 8.230 nan 0.000 0.420 67 S N 2.054 117.833 115.700 0.131 0.000 2.407 67 S HA 0.321 4.800 4.470 0.016 0.000 0.166 67 S C -2.512 172.207 174.600 0.198 0.000 1.445 67 S CA -0.981 57.300 58.200 0.134 0.000 1.260 67 S CB 0.331 63.592 63.200 0.102 0.000 1.401 67 S HN 0.369 nan 8.310 nan 0.000 0.379 68 P HA 0.174 nan 4.420 nan 0.000 0.266 68 P C -0.775 176.614 177.300 0.149 0.000 1.215 68 P CA -0.257 63.014 63.100 0.284 0.000 0.763 68 P CB 0.498 32.456 31.700 0.431 0.000 0.806 69 K N 3.741 124.188 120.400 0.079 0.000 2.222 69 K HA 0.282 4.612 4.320 0.016 0.000 0.243 69 K C 0.279 176.871 176.600 -0.013 0.000 1.160 69 K CA -0.429 55.878 56.287 0.032 0.000 1.090 69 K CB 0.025 32.534 32.500 0.016 0.000 1.694 69 K HN 0.378 nan 8.250 nan 0.000 0.361 70 V N -1.194 118.719 119.914 -0.001 0.000 3.102 70 V HA 0.640 4.770 4.120 0.016 0.000 0.312 70 V C -2.672 173.411 176.094 -0.018 0.000 1.135 70 V CA -2.833 59.429 62.300 -0.063 0.000 1.022 70 V CB 1.607 33.335 31.823 -0.158 0.000 1.056 70 V HN 0.164 nan 8.190 nan 0.000 0.436 71 P HA 0.087 nan 4.420 nan 0.000 0.265 71 P C 0.658 177.977 177.300 0.032 0.000 1.187 71 P CA 0.327 63.423 63.100 -0.005 0.000 0.766 71 P CB 0.424 32.110 31.700 -0.024 0.000 0.820 72 Q N 2.984 122.811 119.800 0.046 0.000 2.197 72 Q HA -0.266 4.083 4.340 0.016 0.000 0.207 72 Q C 1.520 177.574 176.000 0.089 0.000 0.984 72 Q CA 1.925 57.768 55.803 0.066 0.000 0.869 72 Q CB -0.075 28.698 28.738 0.059 0.000 0.906 72 Q HN 0.452 nan 8.270 nan 0.000 0.426 73 K N -0.742 119.712 120.400 0.089 0.000 2.362 73 K HA -0.104 4.226 4.320 0.016 0.000 0.200 73 K C 0.911 177.585 176.600 0.122 0.000 1.046 73 K CA 1.525 57.889 56.287 0.130 0.000 0.952 73 K CB 0.207 32.788 32.500 0.135 0.000 0.753 73 K HN 0.149 nan 8.250 nan 0.000 0.466 74 D N 1.061 121.519 120.400 0.096 0.000 2.346 74 D HA 0.049 4.699 4.640 0.016 0.000 0.206 74 D C 1.837 178.302 176.300 0.274 0.000 1.001 74 D CA 0.377 54.464 54.000 0.144 0.000 0.871 74 D CB 0.137 40.956 40.800 0.031 0.000 0.943 74 D HN 0.192 nan 8.370 nan 0.000 0.518 75 L N 1.012 122.359 121.223 0.207 0.000 2.129 75 L HA -0.150 4.200 4.340 0.016 0.000 0.212 75 L C -0.510 176.423 176.870 0.106 0.000 1.087 75 L CA 1.283 56.233 54.840 0.183 0.000 0.757 75 L CB -1.657 40.474 42.059 0.120 0.000 0.896 75 L HN -0.001 nan 8.230 nan 0.000 0.434 76 P HA -0.139 nan 4.420 nan 0.000 0.228 76 P C 1.089 178.338 177.300 -0.084 0.000 1.151 76 P CA 1.168 64.280 63.100 0.019 0.000 0.770 76 P CB 0.010 31.765 31.700 0.092 0.000 0.786 77 K N -0.986 119.442 120.400 0.048 0.000 2.487 77 K HA 0.120 4.449 4.320 0.016 0.000 0.192 77 K C 1.646 178.145 176.600 -0.168 0.000 1.027 77 K CA 0.233 56.555 56.287 0.058 0.000 1.054 77 K CB -0.245 32.517 32.500 0.436 0.000 0.824 77 K HN 0.205 nan 8.250 nan 0.000 0.510 78 I N 0.427 120.844 120.570 -0.255 0.000 2.264 78 I HA -0.275 3.904 4.170 0.016 0.000 0.248 78 I C 2.247 178.182 176.117 -0.302 0.000 1.111 78 I CA 0.889 61.977 61.300 -0.355 0.000 1.382 78 I CB -0.259 37.599 38.000 -0.238 0.000 1.060 78 I HN -0.008 nan 8.210 nan 0.000 0.418 79 V N 0.856 120.548 119.914 -0.369 0.000 2.469 79 V HA -0.299 3.830 4.120 0.016 0.000 0.251 79 V C 2.264 178.196 176.094 -0.271 0.000 1.064 79 V CA 1.980 64.056 62.300 -0.373 0.000 1.066 79 V CB -0.461 31.058 31.823 -0.508 0.000 0.667 79 V HN 0.256 nan 8.190 nan 0.000 0.461 80 F N -0.077 119.793 119.950 -0.135 0.000 2.234 80 F HA -0.019 4.517 4.527 0.014 0.000 0.299 80 F C 2.090 177.833 175.800 -0.095 0.000 1.087 80 F CA 1.135 59.079 58.000 -0.093 0.000 1.340 80 F CB -0.888 38.092 39.000 -0.033 0.000 1.031 80 F HN 0.148 nan 8.300 nan 0.000 0.500 81 L N -0.557 120.678 121.223 0.019 0.000 2.046 81 L HA -0.134 4.216 4.340 0.016 0.000 0.208 81 L C 2.766 179.615 176.870 -0.036 0.000 1.077 81 L CA 1.456 56.275 54.840 -0.034 0.000 0.747 81 L CB -1.449 40.527 42.059 -0.138 0.000 0.896 81 L HN 0.247 nan 8.230 nan 0.000 0.432 82 G N -0.437 108.320 108.800 -0.073 0.000 2.404 82 G HA2 -0.208 3.761 3.960 0.016 0.000 0.215 82 G HA3 -0.208 3.761 3.960 0.016 0.000 0.215 82 G C 1.786 176.661 174.900 -0.042 0.000 1.174 82 G CA 0.787 45.840 45.100 -0.078 0.000 0.780 82 G HN 0.452 nan 8.290 nan 0.000 0.537 83 A N 0.124 122.936 122.820 -0.014 0.000 1.877 83 A HA 0.077 4.406 4.320 0.016 0.000 0.216 83 A C 2.599 180.198 177.584 0.026 0.000 1.186 83 A CA 1.865 53.911 52.037 0.014 0.000 0.620 83 A CB -0.687 18.349 19.000 0.059 0.000 0.822 83 A HN 0.256 nan 8.150 nan 0.000 0.443 84 V N -0.030 119.909 119.914 0.042 0.000 2.427 84 V HA -0.156 3.973 4.120 0.016 0.000 0.248 84 V C 2.805 178.908 176.094 0.016 0.000 1.051 84 V CA 1.828 64.146 62.300 0.031 0.000 1.048 84 V CB -1.427 30.419 31.823 0.039 0.000 0.666 84 V HN 0.620 nan 8.190 nan 0.000 0.456 85 G N -0.105 108.698 108.800 0.005 0.000 2.440 85 G HA2 -0.217 3.752 3.960 0.016 0.000 0.218 85 G HA3 -0.217 3.752 3.960 0.016 0.000 0.218 85 G C 1.676 176.571 174.900 -0.008 0.000 1.154 85 G CA 1.295 46.391 45.100 -0.008 0.000 0.767 85 G HN 0.382 nan 8.290 nan 0.000 0.552 86 V N 0.414 120.321 119.914 -0.012 0.000 2.295 86 V HA -0.171 3.959 4.120 0.016 0.000 0.246 86 V C 3.035 179.134 176.094 0.008 0.000 1.049 86 V CA 1.486 63.779 62.300 -0.010 0.000 1.024 86 V CB -0.424 31.392 31.823 -0.012 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.011 119.933 119.914 0.014 0.000 2.287 87 V HA -0.296 3.834 4.120 0.016 0.000 0.248 87 V C 2.442 178.554 176.094 0.029 0.000 1.053 87 V CA 2.235 64.547 62.300 0.020 0.000 1.027 87 V CB -0.685 31.148 31.823 0.017 0.000 0.646 87 V HN 0.642 nan 8.190 nan 0.000 0.447 88 E N -0.351 119.865 120.200 0.027 0.000 2.077 88 E HA -0.202 4.158 4.350 0.016 0.000 0.193 88 E C 2.282 178.918 176.600 0.060 0.000 0.989 88 E CA 1.803 58.223 56.400 0.034 0.000 0.800 88 E CB -0.327 29.388 29.700 0.024 0.000 0.746 88 E HN 0.567 nan 8.360 nan 0.000 0.452 89 T N 1.617 116.212 114.554 0.068 0.000 2.777 89 T HA -0.098 4.262 4.350 0.016 0.000 0.266 89 T C 1.974 176.801 174.700 0.211 0.000 1.040 89 T CA 0.734 62.916 62.100 0.135 0.000 1.141 89 T CB -0.165 68.746 68.868 0.071 0.000 0.868 89 T HN 0.076 nan 8.240 nan 0.000 0.444 90 L N 0.457 121.745 121.223 0.109 0.000 2.042 90 L HA -0.129 4.221 4.340 0.016 0.000 0.210 90 L C 2.627 179.585 176.870 0.147 0.000 1.076 90 L CA 1.478 56.383 54.840 0.108 0.000 0.749 90 L CB -0.449 41.637 42.059 0.044 0.000 0.893 90 L HN 0.225 nan 8.230 nan 0.000 0.432 91 K N -0.051 120.408 120.400 0.097 0.000 2.147 91 K HA -0.184 4.145 4.320 0.016 0.000 0.205 91 K C 1.932 178.571 176.600 0.065 0.000 1.049 91 K CA 1.223 57.550 56.287 0.067 0.000 0.936 91 K CB -0.077 32.445 32.500 0.036 0.000 0.722 91 K HN 0.351 nan 8.250 nan 0.000 0.446 92 E N -0.339 119.913 120.200 0.086 0.000 2.204 92 E HA -0.134 4.226 4.350 0.016 0.000 0.195 92 E C 0.719 177.233 176.600 -0.143 0.000 0.990 92 E CA 0.845 57.231 56.400 -0.024 0.000 0.821 92 E CB 0.054 29.740 29.700 -0.023 0.000 0.750 92 E HN 0.242 nan 8.360 nan 0.000 0.477 93 F N -0.046 119.899 119.950 -0.008 0.000 2.639 93 F HA 0.188 4.722 4.527 0.011 0.000 0.300 93 F C 0.576 176.373 175.800 -0.005 0.000 1.109 93 F CA -0.117 57.880 58.000 -0.006 0.000 1.335 93 F CB 0.506 39.502 39.000 -0.006 0.000 1.014 93 F HN -0.279 nan 8.300 nan 0.000 0.537 94 S N 0.872 116.636 115.700 0.108 0.000 3.698 94 S HA -0.208 4.271 4.470 0.016 0.000 0.338 94 S C 0.043 174.685 174.600 0.070 0.000 1.089 94 S CA 0.258 58.497 58.200 0.064 0.000 0.991 94 S CB -2.048 61.175 63.200 0.038 0.000 0.909 94 S HN 0.324 nan 8.310 nan 0.000 0.485 95 I N 1.285 121.906 120.570 0.085 0.000 2.404 95 I HA 0.262 4.441 4.170 0.016 0.000 0.293 95 I C 0.260 176.399 176.117 0.036 0.000 0.992 95 I CA -0.630 60.704 61.300 0.057 0.000 1.149 95 I CB 1.494 39.527 38.000 0.056 0.000 1.315 95 I HN -0.037 nan 8.210 nan 0.000 0.446 96 D N 5.901 126.311 120.400 0.018 0.000 2.551 96 D HA 0.169 4.819 4.640 0.016 0.000 0.223 96 D C 0.441 176.735 176.300 -0.011 0.000 1.144 96 D CA -0.001 54.000 54.000 0.002 0.000 1.025 96 D CB 0.182 40.978 40.800 -0.008 0.000 1.085 96 D HN 0.620 nan 8.370 nan 0.000 0.506 97 G N 2.941 111.741 108.800 -0.001 0.000 2.380 97 G HA2 0.407 4.377 3.960 0.016 0.000 0.262 97 G HA3 0.407 4.377 3.960 0.016 0.000 0.262 97 G C -0.102 174.787 174.900 -0.019 0.000 1.243 97 G CA -0.675 44.422 45.100 -0.006 0.000 0.865 97 G HN 0.255 nan 8.290 nan 0.000 0.513 98 R N 1.861 122.339 120.500 -0.038 0.000 2.621 98 R HA 0.341 4.690 4.340 0.016 0.000 0.292 98 R C -0.383 175.912 176.300 -0.009 0.000 0.969 98 R CA -0.937 55.136 56.100 -0.046 0.000 0.887 98 R CB 2.090 32.318 30.300 -0.120 0.000 1.180 98 R HN 0.483 nan 8.270 nan 0.000 0.450 99 I N 2.204 122.790 120.570 0.027 0.000 2.441 99 I HA 0.131 4.310 4.170 0.016 0.000 0.287 99 I C 0.824 177.026 176.117 0.142 0.000 1.049 99 I CA -0.007 61.338 61.300 0.075 0.000 1.381 99 I CB 0.634 38.686 38.000 0.087 0.000 1.409 99 I HN 0.217 nan 8.210 nan 0.000 0.523 100 K N 7.559 128.061 120.400 0.171 0.000 2.292 100 K HA 0.115 4.445 4.320 0.016 0.000 0.270 100 K C -0.665 176.049 176.600 0.190 0.000 1.062 100 K CA -0.666 55.791 56.287 0.284 0.000 0.916 100 K CB 0.609 33.294 32.500 0.308 0.000 1.166 100 K HN 0.536 nan 8.250 nan 0.000 0.458 101 W N 8.249 129.579 121.300 0.049 0.000 2.409 101 W HA -0.032 4.637 4.660 0.014 0.000 0.338 101 W C -1.943 174.422 176.519 -0.256 0.000 1.273 101 W CA -0.772 56.566 57.345 -0.012 0.000 1.299 101 W CB 0.902 30.388 29.460 0.043 0.000 1.192 101 W HN 0.546 nan 8.180 nan 0.000 0.565 102 P HA 0.042 nan 4.420 nan 0.000 0.300 102 P C 0.048 177.057 177.300 -0.484 0.000 1.349 102 P CA 0.432 62.993 63.100 -0.898 0.000 1.054 102 P CB 0.665 31.411 31.700 -1.589 0.000 1.548 103 N N -0.811 117.575 118.700 -0.523 0.000 2.159 103 N HA 0.089 4.839 4.740 0.016 0.000 0.217 103 N C -0.478 174.942 175.510 -0.150 0.000 1.223 103 N CA -0.035 52.828 53.050 -0.312 0.000 0.896 103 N CB 0.082 38.368 38.487 -0.336 0.000 1.064 103 N HN -0.107 nan 8.380 nan 0.000 0.518 104 D N 0.359 120.708 120.400 -0.086 0.000 2.340 104 D HA 0.431 5.080 4.640 0.016 0.000 0.240 104 D C -0.671 175.659 176.300 0.050 0.000 1.001 104 D CA -0.470 53.539 54.000 0.016 0.000 0.888 104 D CB 3.143 43.986 40.800 0.071 0.000 1.310 104 D HN -0.221 nan 8.370 nan 0.000 0.474 105 V N 1.957 121.911 119.914 0.068 0.000 2.487 105 V HA 0.455 4.585 4.120 0.016 0.000 0.298 105 V C -0.053 176.081 176.094 0.066 0.000 1.028 105 V CA -0.688 61.646 62.300 0.057 0.000 0.860 105 V CB 1.611 33.459 31.823 0.041 0.000 0.991 105 V HN 0.311 nan 8.190 nan 0.000 0.427 106 L N 4.507 125.750 121.223 0.034 0.000 2.319 106 L HA 0.821 5.170 4.340 0.016 0.000 0.267 106 L C -0.955 175.896 176.870 -0.032 0.000 1.011 106 L CA -1.099 53.749 54.840 0.014 0.000 0.818 106 L CB 2.315 44.362 42.059 -0.020 0.000 1.316 106 L HN 0.310 nan 8.230 nan 0.000 0.432 107 V N 1.283 121.187 119.914 -0.017 0.000 2.524 107 V HA 0.309 4.438 4.120 0.016 0.000 0.297 107 V C -0.352 175.736 176.094 -0.011 0.000 1.035 107 V CA -0.680 61.607 62.300 -0.023 0.000 0.867 107 V CB 1.344 33.170 31.823 0.006 0.000 1.004 107 V HN 0.870 nan 8.190 nan 0.000 0.426 108 N N 4.172 122.849 118.700 -0.039 0.000 2.740 108 N HA -0.253 4.497 4.740 0.016 0.000 0.248 108 N C 0.120 175.713 175.510 0.139 0.000 1.062 108 N CA 1.179 54.251 53.050 0.036 0.000 0.704 108 N CB -1.197 37.324 38.487 0.057 0.000 0.968 108 N HN 0.960 nan 8.380 nan 0.000 0.547 109 Y N -3.120 117.166 120.300 -0.023 0.000 4.798 109 Y HA -0.332 4.224 4.550 0.010 0.000 0.237 109 Y C 0.530 176.460 175.900 0.050 0.000 1.017 109 Y CA 1.419 59.511 58.100 -0.013 0.000 2.010 109 Y CB -1.393 37.036 38.460 -0.052 0.000 1.582 109 Y HN 0.246 nan 8.280 nan 0.000 0.621 110 K N 0.875 121.358 120.400 0.138 0.000 2.206 110 K HA 0.363 4.693 4.320 0.016 0.000 0.264 110 K C 0.025 176.688 176.600 0.104 0.000 0.967 110 K CA -1.100 55.258 56.287 0.120 0.000 0.844 110 K CB 1.665 34.216 32.500 0.086 0.000 1.099 110 K HN -0.003 nan 8.250 nan 0.000 0.441 111 K N 3.545 124.018 120.400 0.121 0.000 2.412 111 K HA 0.055 4.385 4.320 0.016 0.000 0.284 111 K C 0.368 177.043 176.600 0.126 0.000 1.046 111 K CA 0.170 56.538 56.287 0.135 0.000 0.999 111 K CB 0.342 32.940 32.500 0.163 0.000 0.941 111 K HN 0.629 nan 8.250 nan 0.000 0.474 112 I N 2.727 123.374 120.570 0.128 0.000 4.035 112 I HA 0.221 4.401 4.170 0.016 0.000 0.321 112 I C -0.375 175.857 176.117 0.191 0.000 1.289 112 I CA 0.062 61.435 61.300 0.123 0.000 1.236 112 I CB 0.621 38.662 38.000 0.068 0.000 1.076 112 I HN 0.684 nan 8.210 nan 0.000 0.418 113 A N -0.417 122.535 122.820 0.220 0.000 2.604 113 A HA 0.744 5.073 4.320 0.016 0.000 0.295 113 A C -0.778 176.923 177.584 0.195 0.000 1.067 113 A CA -0.135 52.050 52.037 0.245 0.000 0.683 113 A CB 1.038 20.105 19.000 0.111 0.000 1.281 113 A HN 0.161 nan 8.150 nan 0.000 0.407 114 G N -0.391 108.434 108.800 0.043 0.000 2.638 114 G HA2 0.634 4.603 3.960 0.016 0.000 0.302 114 G HA3 0.634 4.603 3.960 0.016 0.000 0.302 114 G C -1.490 173.234 174.900 -0.294 0.000 1.365 114 G CA -0.496 44.511 45.100 -0.155 0.000 0.987 114 G HN 1.152 nan 8.290 nan 0.000 0.495 115 V N 1.561 121.340 119.914 -0.224 0.000 2.555 115 V HA 0.710 4.840 4.120 0.016 0.000 0.302 115 V C -0.751 175.208 176.094 -0.226 0.000 1.038 115 V CA -0.841 61.325 62.300 -0.223 0.000 0.887 115 V CB 1.665 33.382 31.823 -0.177 0.000 0.991 115 V HN 0.705 nan 8.190 nan 0.000 0.434 116 L N 5.604 126.692 121.223 -0.224 0.000 2.441 116 L HA 0.699 5.048 4.340 0.016 0.000 0.270 116 L C -0.891 175.889 176.870 -0.150 0.000 0.973 116 L CA -0.046 54.687 54.840 -0.177 0.000 0.842 116 L CB 1.912 43.854 42.059 -0.196 0.000 1.239 116 L HN 0.437 nan 8.230 nan 0.000 0.406 117 V N 4.395 124.232 119.914 -0.129 0.000 2.435 117 V HA 0.581 4.711 4.120 0.016 0.000 0.290 117 V C -0.295 175.754 176.094 -0.074 0.000 1.030 117 V CA -0.542 61.689 62.300 -0.114 0.000 0.881 117 V CB 1.667 33.407 31.823 -0.137 0.000 0.983 117 V HN 0.758 nan 8.190 nan 0.000 0.445 118 E N 2.439 122.604 120.200 -0.058 0.000 2.256 118 E HA 0.689 5.049 4.350 0.016 0.000 0.268 118 E C -0.200 176.381 176.600 -0.031 0.000 0.877 118 E CA -0.503 55.877 56.400 -0.034 0.000 0.757 118 E CB 2.557 32.249 29.700 -0.013 0.000 1.183 118 E HN 0.850 nan 8.360 nan 0.000 0.418 119 G N 1.792 110.578 108.800 -0.022 0.000 2.605 119 G HA2 0.618 4.588 3.960 0.016 0.000 0.296 119 G HA3 0.618 4.588 3.960 0.016 0.000 0.296 119 G C -1.009 173.886 174.900 -0.008 0.000 1.304 119 G CA -0.408 44.684 45.100 -0.013 0.000 0.941 119 G HN 0.151 nan 8.290 nan 0.000 0.475 120 K N 0.311 120.710 120.400 -0.002 0.000 2.690 120 K HA 0.489 4.818 4.320 0.016 0.000 0.305 120 K C 0.451 177.057 176.600 0.009 0.000 1.200 120 K CA 0.398 56.685 56.287 -0.000 0.000 1.071 120 K CB 0.692 33.186 32.500 -0.011 0.000 1.366 120 K HN 1.855 nan 8.250 nan 0.000 0.513 121 G N 3.543 112.354 108.800 0.017 0.000 2.531 121 G HA2 -0.289 3.680 3.960 0.016 0.000 0.274 121 G HA3 -0.289 3.680 3.960 0.016 0.000 0.274 121 G C -0.015 174.905 174.900 0.033 0.000 1.159 121 G CA 0.312 45.427 45.100 0.025 0.000 0.969 121 G HN 0.563 nan 8.290 nan 0.000 0.554 122 D N 1.830 122.253 120.400 0.037 0.000 2.400 122 D HA 0.204 4.853 4.640 0.016 0.000 0.243 122 D C 0.762 177.090 176.300 0.047 0.000 1.184 122 D CA 0.858 54.886 54.000 0.046 0.000 0.853 122 D CB 0.196 41.024 40.800 0.047 0.000 0.944 122 D HN 0.488 nan 8.370 nan 0.000 0.501 123 K N 1.379 121.800 120.400 0.035 0.000 2.601 123 K HA 0.268 4.598 4.320 0.016 0.000 0.249 123 K C -1.512 175.093 176.600 0.010 0.000 0.966 123 K CA -0.539 55.762 56.287 0.024 0.000 0.827 123 K CB 1.540 34.048 32.500 0.014 0.000 1.178 123 K HN -0.211 nan 8.250 nan 0.000 0.437 124 I N 4.324 124.897 120.570 0.006 0.000 2.474 124 I HA 0.353 4.533 4.170 0.016 0.000 0.294 124 I C -0.396 175.696 176.117 -0.042 0.000 1.005 124 I CA -1.028 60.263 61.300 -0.015 0.000 1.113 124 I CB 1.816 39.813 38.000 -0.005 0.000 1.289 124 I HN 0.302 nan 8.210 nan 0.000 0.436 125 V N 6.608 126.491 119.914 -0.051 0.000 2.357 125 V HA 0.309 4.439 4.120 0.016 0.000 0.284 125 V C -0.268 175.774 176.094 -0.087 0.000 1.018 125 V CA -0.726 61.538 62.300 -0.061 0.000 0.841 125 V CB 2.040 33.836 31.823 -0.045 0.000 0.991 125 V HN 0.457 nan 8.190 nan 0.000 0.437 126 L N 5.858 127.015 121.223 -0.109 0.000 2.259 126 L HA 0.808 5.157 4.340 0.016 0.000 0.288 126 L C 0.515 177.311 176.870 -0.123 0.000 1.051 126 L CA 0.284 55.044 54.840 -0.133 0.000 0.824 126 L CB 0.674 42.636 42.059 -0.163 0.000 1.206 126 L HN 0.642 nan 8.230 nan 0.000 0.429 127 G N 6.074 114.789 108.800 -0.141 0.000 2.356 127 G HA2 0.664 4.634 3.960 0.016 0.000 0.322 127 G HA3 0.664 4.634 3.960 0.016 0.000 0.322 127 G C -0.935 173.854 174.900 -0.185 0.000 1.125 127 G CA -0.469 44.536 45.100 -0.158 0.000 0.885 127 G HN 0.600 nan 8.290 nan 0.000 0.467 128 I N 1.169 121.648 120.570 -0.152 0.000 2.534 128 I HA 0.479 4.659 4.170 0.016 0.000 0.288 128 I C 0.197 176.267 176.117 -0.078 0.000 1.077 128 I CA -0.853 60.361 61.300 -0.143 0.000 1.051 128 I CB 2.693 40.639 38.000 -0.090 0.000 1.234 128 I HN 0.604 nan 8.210 nan 0.000 0.425 129 G N 6.126 114.850 108.800 -0.127 0.000 2.557 129 G HA2 0.657 4.626 3.960 0.016 0.000 0.310 129 G HA3 0.657 4.626 3.960 0.016 0.000 0.310 129 G C -1.692 173.436 174.900 0.380 0.000 1.328 129 G CA -0.370 44.882 45.100 0.254 0.000 0.945 129 G HN 0.379 nan 8.290 nan 0.000 0.494 130 L N 2.261 123.638 121.223 0.257 0.000 2.376 130 L HA 0.514 4.864 4.340 0.016 0.000 0.275 130 L C -0.893 175.962 176.870 -0.025 0.000 0.987 130 L CA -1.056 53.852 54.840 0.113 0.000 0.828 130 L CB 1.695 43.731 42.059 -0.038 0.000 1.249 130 L HN 0.359 nan 8.230 nan 0.000 0.409 131 N N 4.083 122.859 118.700 0.126 0.000 2.420 131 N HA 0.224 4.973 4.740 0.016 0.000 0.262 131 N C 0.345 175.820 175.510 -0.058 0.000 1.144 131 N CA -0.040 53.048 53.050 0.065 0.000 0.952 131 N CB 1.971 40.539 38.487 0.135 0.000 1.081 131 N HN 0.557 nan 8.380 nan 0.000 0.480 132 V N 2.476 122.309 119.914 -0.135 0.000 3.204 132 V HA 0.087 4.217 4.120 0.016 0.000 0.218 132 V C 1.273 177.316 176.094 -0.085 0.000 1.159 132 V CA 0.438 62.652 62.300 -0.143 0.000 1.282 132 V CB -0.016 31.681 31.823 -0.209 0.000 1.225 132 V HN 0.576 nan 8.190 nan 0.000 0.509 133 N N 1.123 119.778 118.700 -0.074 0.000 2.205 133 N HA 0.089 4.839 4.740 0.016 0.000 0.201 133 N C 0.189 175.700 175.510 0.003 0.000 1.128 133 N CA -0.067 52.963 53.050 -0.032 0.000 0.867 133 N CB 0.037 38.504 38.487 -0.033 0.000 0.996 133 N HN 0.656 nan 8.380 nan 0.000 0.503 134 N N 1.190 119.905 118.700 0.026 0.000 2.467 134 N HA 0.053 4.802 4.740 0.016 0.000 0.262 134 N C -0.157 175.390 175.510 0.062 0.000 1.234 134 N CA 0.077 53.176 53.050 0.081 0.000 0.952 134 N CB 1.349 39.958 38.487 0.203 0.000 1.158 134 N HN -0.126 nan 8.380 nan 0.000 0.463 135 K N -0.102 120.328 120.400 0.051 0.000 2.295 135 K HA 0.260 4.590 4.320 0.016 0.000 0.270 135 K C 0.027 176.635 176.600 0.012 0.000 1.011 135 K CA -0.590 55.710 56.287 0.022 0.000 0.953 135 K CB 0.925 33.430 32.500 0.008 0.000 0.956 135 K HN 0.564 nan 8.250 nan 0.000 0.477 136 V N -0.771 119.137 119.914 -0.009 0.000 3.001 136 V HA 0.596 4.725 4.120 0.016 0.000 0.314 136 V C -2.306 173.751 176.094 -0.062 0.000 1.099 136 V CA -1.946 60.329 62.300 -0.042 0.000 0.989 136 V CB 1.291 33.102 31.823 -0.021 0.000 1.040 136 V HN 0.743 nan 8.190 nan 0.000 0.434 137 P HA 0.219 nan 4.420 nan 0.000 0.276 137 P C -0.415 176.855 177.300 -0.050 0.000 1.261 137 P CA -0.510 62.538 63.100 -0.086 0.000 0.800 137 P CB 0.601 32.223 31.700 -0.129 0.000 1.066 138 N N -0.447 118.233 118.700 -0.034 0.000 2.492 138 N HA 0.112 4.861 4.740 0.016 0.000 0.262 138 N C 1.037 176.546 175.510 -0.001 0.000 1.202 138 N CA 1.222 54.265 53.050 -0.012 0.000 0.926 138 N CB 0.104 38.587 38.487 -0.007 0.000 1.078 138 N HN 0.771 nan 8.380 nan 0.000 0.454 139 G N 1.029 109.840 108.800 0.018 0.000 2.176 139 G HA2 -0.153 3.816 3.960 0.016 0.000 0.232 139 G HA3 -0.153 3.816 3.960 0.016 0.000 0.232 139 G C -0.095 174.835 174.900 0.049 0.000 0.986 139 G CA 0.229 45.354 45.100 0.042 0.000 0.643 139 G HN 0.926 nan 8.290 nan 0.000 0.522 140 A N -1.305 121.530 122.820 0.025 0.000 2.344 140 A HA 1.001 5.331 4.320 0.016 0.000 0.307 140 A C 0.022 177.624 177.584 0.030 0.000 1.151 140 A CA 0.562 52.616 52.037 0.028 0.000 0.842 140 A CB 1.953 20.944 19.000 -0.016 0.000 1.350 140 A HN 1.299 nan 8.150 nan 0.000 0.459 141 T N -1.263 113.315 114.554 0.040 0.000 2.754 141 T HA 0.738 5.098 4.350 0.016 0.000 0.296 141 T C -0.495 174.227 174.700 0.037 0.000 1.205 141 T CA 0.319 62.440 62.100 0.035 0.000 1.009 141 T CB 1.307 70.198 68.868 0.038 0.000 1.368 141 T HN 1.940 nan 8.240 nan 0.000 0.509 145 L N 1.987 123.212 121.223 0.003 0.000 2.093 145 L HA -0.059 4.290 4.340 0.016 0.000 0.208 145 L C 1.914 178.792 176.870 0.013 0.000 1.085 145 L CA 1.199 56.044 54.840 0.010 0.000 0.755 145 L CB -0.181 41.885 42.059 0.012 0.000 0.904 145 L HN 0.251 nan 8.230 nan 0.000 0.435 146 E N 0.006 120.214 120.200 0.013 0.000 2.112 146 E HA -0.082 4.277 4.350 0.016 0.000 0.190 146 E C 2.288 178.901 176.600 0.021 0.000 0.979 146 E CA 0.965 57.376 56.400 0.018 0.000 0.814 146 E CB 0.025 29.736 29.700 0.017 0.000 0.762 146 E HN 0.491 nan 8.360 nan 0.000 0.460 147 L N -0.731 120.505 121.223 0.022 0.000 2.307 147 L HA 0.124 4.473 4.340 0.016 0.000 0.211 147 L C 1.472 178.357 176.870 0.025 0.000 1.099 147 L CA 0.642 55.501 54.840 0.031 0.000 0.816 147 L CB -0.018 42.067 42.059 0.043 0.000 0.952 147 L HN 0.261 nan 8.230 nan 0.000 0.455 148 G N 0.440 109.252 108.800 0.019 0.000 2.141 148 G HA2 -0.257 3.713 3.960 0.016 0.000 0.242 148 G HA3 -0.257 3.713 3.960 0.016 0.000 0.242 148 G C 0.189 175.098 174.900 0.016 0.000 0.982 148 G CA 0.259 45.369 45.100 0.016 0.000 0.662 148 G HN 0.506 nan 8.290 nan 0.000 0.527 149 S N -1.374 114.336 115.700 0.017 0.000 2.565 149 S HA 0.641 5.121 4.470 0.016 0.000 0.269 149 S C -0.720 173.888 174.600 0.013 0.000 1.153 149 S CA -0.791 57.419 58.200 0.017 0.000 0.835 149 S CB 1.884 65.098 63.200 0.022 0.000 1.122 149 S HN 0.336 nan 8.310 nan 0.000 0.462 150 E N 0.524 120.730 120.200 0.010 0.000 2.398 150 E HA 0.399 4.758 4.350 0.016 0.000 0.263 150 E C -0.704 175.901 176.600 0.008 0.000 1.046 150 E CA -0.283 56.118 56.400 0.001 0.000 0.908 150 E CB 0.980 30.680 29.700 0.000 0.000 0.963 150 E HN 0.453 nan 8.360 nan 0.000 0.431 151 V N 3.684 123.589 119.914 -0.014 0.000 2.555 151 V HA 0.223 4.353 4.120 0.016 0.000 0.302 151 V C -2.310 173.772 176.094 -0.020 0.000 1.038 151 V CA -2.150 60.146 62.300 -0.008 0.000 0.887 151 V CB 1.679 33.443 31.823 -0.099 0.000 0.991 151 V HN 0.559 nan 8.190 nan 0.000 0.434 152 P HA 0.063 nan 4.420 nan 0.000 0.264 152 P C 0.633 177.929 177.300 -0.007 0.000 1.229 152 P CA -0.058 63.056 63.100 0.024 0.000 0.780 152 P CB 0.546 32.288 31.700 0.070 0.000 0.808 153 L N 5.257 126.455 121.223 -0.041 0.000 2.043 153 L HA -0.182 4.168 4.340 0.016 0.000 0.212 153 L C 1.778 178.644 176.870 -0.007 0.000 1.075 153 L CA 1.841 56.643 54.840 -0.063 0.000 0.752 153 L CB -1.163 40.846 42.059 -0.083 0.000 0.891 153 L HN 0.288 nan 8.230 nan 0.000 0.432 154 L N -1.416 119.809 121.223 0.003 0.000 2.131 154 L HA -0.148 4.202 4.340 0.016 0.000 0.210 154 L C 2.439 179.394 176.870 0.141 0.000 1.092 154 L CA 1.846 56.713 54.840 0.045 0.000 0.759 154 L CB -0.773 41.279 42.059 -0.011 0.000 0.903 154 L HN 0.252 nan 8.230 nan 0.000 0.435 155 S N -1.213 114.565 115.700 0.129 0.000 2.383 155 S HA -0.131 4.348 4.470 0.016 0.000 0.227 155 S C 1.941 176.697 174.600 0.258 0.000 1.026 155 S CA 1.341 59.668 58.200 0.212 0.000 0.981 155 S CB -0.338 63.032 63.200 0.283 0.000 0.818 155 S HN 0.357 nan 8.310 nan 0.000 0.472 156 V N 1.257 121.232 119.914 0.100 0.000 2.358 156 V HA -0.144 3.986 4.120 0.016 0.000 0.246 156 V C 1.844 177.966 176.094 0.046 0.000 1.047 156 V CA 1.718 63.985 62.300 -0.056 0.000 1.035 156 V CB -0.753 30.910 31.823 -0.266 0.000 0.658 156 V HN 0.505 nan 8.190 nan 0.000 0.452 157 F N 1.417 121.339 119.950 -0.046 0.000 2.069 157 F HA -0.198 4.337 4.527 0.014 0.000 0.298 157 F C 2.627 178.430 175.800 0.004 0.000 1.113 157 F CA 1.861 59.842 58.000 -0.032 0.000 1.214 157 F CB -0.268 38.711 39.000 -0.035 0.000 0.978 157 F HN -0.055 nan 8.300 nan 0.000 0.474 158 R N -0.350 120.244 120.500 0.156 0.000 2.091 158 R HA -0.181 4.168 4.340 0.016 0.000 0.238 158 R C 2.626 178.908 176.300 -0.029 0.000 1.136 158 R CA 1.538 57.669 56.100 0.053 0.000 0.959 158 R CB -0.961 29.419 30.300 0.134 0.000 0.856 158 R HN 0.362 nan 8.270 nan 0.000 0.437 159 S N 0.929 116.658 115.700 0.048 0.000 2.353 159 S HA -0.146 4.333 4.470 0.016 0.000 0.222 159 S C 1.921 176.511 174.600 -0.017 0.000 1.035 159 S CA 1.195 59.433 58.200 0.064 0.000 1.025 159 S CB -0.203 63.137 63.200 0.233 0.000 0.902 159 S HN 0.231 nan 8.310 nan 0.000 0.440 160 L N 1.614 122.793 121.223 -0.073 0.000 2.046 160 L HA 0.025 4.374 4.340 0.016 0.000 0.208 160 L C 2.093 178.853 176.870 -0.185 0.000 1.077 160 L CA 1.627 56.394 54.840 -0.121 0.000 0.747 160 L CB -0.698 41.272 42.059 -0.148 0.000 0.896 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 I N -0.686 119.689 120.570 -0.325 0.000 2.226 161 I HA -0.250 3.930 4.170 0.016 0.000 0.245 161 I C 2.355 178.380 176.117 -0.153 0.000 1.100 161 I CA 1.526 62.636 61.300 -0.317 0.000 1.374 161 I CB -1.799 35.891 38.000 -0.516 0.000 1.057 161 I HN 0.288 nan 8.210 nan 0.000 0.413 162 T N 1.429 115.916 114.554 -0.111 0.000 2.708 162 T HA -0.125 4.235 4.350 0.016 0.000 0.266 162 T C 1.754 176.438 174.700 -0.026 0.000 1.037 162 T CA 1.329 63.401 62.100 -0.046 0.000 1.146 162 T CB -0.181 68.672 68.868 -0.025 0.000 0.865 162 T HN 0.282 nan 8.240 nan 0.000 0.435 163 N N 1.252 119.934 118.700 -0.030 0.000 2.120 163 N HA 0.038 4.788 4.740 0.016 0.000 0.188 163 N C 1.914 177.422 175.510 -0.004 0.000 1.024 163 N CA 0.836 53.881 53.050 -0.009 0.000 0.852 163 N CB -0.483 38.000 38.487 -0.006 0.000 1.003 163 N HN 0.344 nan 8.380 nan 0.000 0.424 164 L N 0.595 121.799 121.223 -0.031 0.000 2.083 164 L HA -0.165 4.184 4.340 0.016 0.000 0.209 164 L C 2.046 178.935 176.870 0.032 0.000 1.083 164 L CA 1.121 55.947 54.840 -0.022 0.000 0.752 164 L CB -0.401 41.610 42.059 -0.080 0.000 0.899 164 L HN 0.081 nan 8.230 nan 0.000 0.433 165 D N 0.091 120.504 120.400 0.022 0.000 2.117 165 D HA -0.226 4.423 4.640 0.016 0.000 0.197 165 D C 2.328 178.692 176.300 0.107 0.000 0.987 165 D CA 1.165 55.211 54.000 0.077 0.000 0.829 165 D CB 0.094 40.918 40.800 0.040 0.000 0.961 165 D HN 0.045 nan 8.370 nan 0.000 0.460 166 R N -0.252 120.287 120.500 0.065 0.000 2.073 166 R HA -0.078 4.271 4.340 0.016 0.000 0.234 166 R C 2.448 178.798 176.300 0.083 0.000 1.134 166 R CA 1.067 57.204 56.100 0.060 0.000 0.952 166 R CB -0.350 29.972 30.300 0.037 0.000 0.850 166 R HN 0.250 nan 8.270 nan 0.000 0.433 167 L N -0.355 120.922 121.223 0.090 0.000 2.046 167 L HA -0.216 4.134 4.340 0.016 0.000 0.208 167 L C 2.443 179.425 176.870 0.186 0.000 1.077 167 L CA 1.334 56.241 54.840 0.112 0.000 0.747 167 L CB -0.603 41.504 42.059 0.081 0.000 0.896 167 L HN 0.274 nan 8.230 nan 0.000 0.432 168 Y N 0.483 120.815 120.300 0.052 0.000 2.200 168 Y HA -0.196 4.364 4.550 0.016 0.000 0.290 168 Y C 2.307 178.295 175.900 0.148 0.000 1.137 168 Y CA 1.270 59.426 58.100 0.093 0.000 1.163 168 Y CB -0.228 38.254 38.460 0.038 0.000 0.988 168 Y HN -0.011 nan 8.280 nan 0.000 0.518 169 L N 0.043 121.304 121.223 0.064 0.000 2.042 169 L HA -0.275 4.075 4.340 0.016 0.000 0.210 169 L C 2.246 179.092 176.870 -0.040 0.000 1.076 169 L CA 1.942 56.761 54.840 -0.035 0.000 0.749 169 L CB -0.672 41.403 42.059 0.026 0.000 0.893 169 L HN 0.246 nan 8.230 nan 0.000 0.432 170 N N -0.099 118.616 118.700 0.026 0.000 2.270 170 N HA -0.215 4.535 4.740 0.016 0.000 0.181 170 N C 1.689 177.219 175.510 0.033 0.000 1.016 170 N CA 0.827 53.891 53.050 0.024 0.000 0.870 170 N CB -0.139 38.377 38.487 0.048 0.000 0.979 170 N HN 0.233 nan 8.380 nan 0.000 0.431 171 F N 0.896 120.797 119.950 -0.081 0.000 2.171 171 F HA 0.015 4.553 4.527 0.017 0.000 0.300 171 F C 1.678 177.399 175.800 -0.133 0.000 1.090 171 F CA 1.086 59.042 58.000 -0.074 0.000 1.293 171 F CB -0.194 38.793 39.000 -0.022 0.000 1.013 171 F HN 0.038 nan 8.300 nan 0.000 0.486 172 L N -0.045 121.040 121.223 -0.230 0.000 2.131 172 L HA -0.204 4.145 4.340 0.016 0.000 0.210 172 L C 2.248 178.966 176.870 -0.253 0.000 1.092 172 L CA 1.459 56.114 54.840 -0.308 0.000 0.759 172 L CB -0.572 41.313 42.059 -0.290 0.000 0.903 172 L HN 0.124 nan 8.230 nan 0.000 0.435 173 K N -0.496 119.792 120.400 -0.187 0.000 2.168 173 K HA 0.088 4.417 4.320 0.016 0.000 0.201 173 K C 0.194 176.704 176.600 -0.150 0.000 1.049 173 K CA 0.539 56.742 56.287 -0.139 0.000 0.974 173 K CB 0.297 32.744 32.500 -0.087 0.000 0.792 173 K HN 0.219 nan 8.250 nan 0.000 0.463 174 N N 1.592 120.196 118.700 -0.159 0.000 2.727 174 N HA 0.253 5.002 4.740 0.016 0.000 0.252 174 N C -2.886 172.516 175.510 -0.180 0.000 1.283 174 N CA -1.070 51.896 53.050 -0.141 0.000 0.782 174 N CB 1.652 40.096 38.487 -0.071 0.000 1.199 174 N HN -0.092 nan 8.380 nan 0.000 0.520 178 I N 1.907 122.552 120.570 0.124 0.000 2.423 178 I HA -0.100 4.079 4.170 0.016 0.000 0.254 178 I C 1.875 178.000 176.117 0.014 0.000 1.151 178 I CA 1.270 62.639 61.300 0.116 0.000 1.421 178 I CB -0.183 37.953 38.000 0.227 0.000 1.079 178 I HN 0.051 nan 8.210 nan 0.000 0.431 179 L N 0.066 121.287 121.223 -0.003 0.000 2.083 179 L HA -0.207 4.143 4.340 0.016 0.000 0.209 179 L C 2.218 179.032 176.870 -0.093 0.000 1.083 179 L CA 1.147 55.924 54.840 -0.106 0.000 0.752 179 L CB -0.989 41.041 42.059 -0.047 0.000 0.899 179 L HN 0.321 nan 8.230 nan 0.000 0.433 180 N N 0.307 118.982 118.700 -0.041 0.000 2.188 180 N HA -0.110 4.639 4.740 0.016 0.000 0.184 180 N C 1.971 177.460 175.510 -0.034 0.000 1.018 180 N CA 1.167 54.198 53.050 -0.032 0.000 0.858 180 N CB -0.115 38.363 38.487 -0.015 0.000 0.989 180 N HN 0.346 nan 8.380 nan 0.000 0.426 181 L N 0.508 121.714 121.223 -0.028 0.000 2.093 181 L HA -0.073 4.277 4.340 0.016 0.000 0.208 181 L C 2.273 179.119 176.870 -0.040 0.000 1.085 181 L CA 0.602 55.430 54.840 -0.020 0.000 0.755 181 L CB -0.400 41.660 42.059 0.002 0.000 0.904 181 L HN -0.056 nan 8.230 nan 0.000 0.435 182 V N -0.127 119.731 119.914 -0.092 0.000 2.307 182 V HA -0.244 3.885 4.120 0.016 0.000 0.245 182 V C 2.633 178.679 176.094 -0.081 0.000 1.045 182 V CA 1.617 63.839 62.300 -0.129 0.000 1.024 182 V CB -0.592 31.005 31.823 -0.375 0.000 0.651 182 V HN 0.404 nan 8.190 nan 0.000 0.449 183 R N 0.128 120.577 120.500 -0.084 0.000 2.105 183 R HA -0.172 4.177 4.340 0.016 0.000 0.239 183 R C 1.936 178.222 176.300 -0.024 0.000 1.135 183 R CA 1.739 57.811 56.100 -0.047 0.000 0.967 183 R CB -0.457 29.817 30.300 -0.044 0.000 0.861 183 R HN 0.563 nan 8.270 nan 0.000 0.442 184 D N -0.023 120.363 120.400 -0.023 0.000 2.312 184 D HA 0.003 4.653 4.640 0.016 0.000 0.211 184 D C 0.422 176.717 176.300 -0.009 0.000 0.964 184 D CA 0.764 54.757 54.000 -0.013 0.000 0.877 184 D CB 0.078 40.871 40.800 -0.011 0.000 0.924 184 D HN 0.211 nan 8.370 nan 0.000 0.515 188 L N 3.858 125.130 121.223 0.082 0.000 2.341 188 L HA 0.800 5.150 4.340 0.016 0.000 0.254 188 L C 1.027 177.943 176.870 0.076 0.000 1.040 188 L CA -0.615 54.277 54.840 0.087 0.000 0.837 188 L CB 2.060 44.147 42.059 0.046 0.000 1.425 188 L HN 0.827 nan 8.230 nan 0.000 0.414 189 G N 0.703 109.546 108.800 0.072 0.000 2.143 189 G HA2 -0.174 3.796 3.960 0.016 0.000 0.248 189 G HA3 -0.174 3.796 3.960 0.016 0.000 0.248 189 G C -0.298 174.649 174.900 0.078 0.000 0.991 189 G CA 0.273 45.409 45.100 0.061 0.000 0.689 189 G HN 0.744 nan 8.290 nan 0.000 0.522 190 V N -3.598 116.388 119.914 0.120 0.000 3.046 190 V HA 0.857 4.986 4.120 0.016 0.000 0.316 190 V C 0.522 176.719 176.094 0.171 0.000 1.104 190 V CA -1.457 60.927 62.300 0.141 0.000 1.006 190 V CB 1.764 33.689 31.823 0.169 0.000 1.058 190 V HN 0.448 nan 8.190 nan 0.000 0.440 191 R N 1.109 121.700 120.500 0.152 0.000 2.438 191 R HA 0.670 5.019 4.340 0.016 0.000 0.287 191 R C -0.569 175.844 176.300 0.187 0.000 1.077 191 R CA 0.086 56.269 56.100 0.138 0.000 1.034 191 R CB 1.213 31.570 30.300 0.095 0.000 0.993 191 R HN 1.105 nan 8.270 nan 0.000 0.459 192 V N 0.186 120.176 119.914 0.127 0.000 3.130 192 V HA 0.606 4.736 4.120 0.016 0.000 0.310 192 V C -1.238 174.851 176.094 -0.008 0.000 1.158 192 V CA -1.102 61.232 62.300 0.056 0.000 1.029 192 V CB 2.003 33.821 31.823 -0.008 0.000 1.057 192 V HN 0.780 nan 8.190 nan 0.000 0.436 193 K N 2.188 122.541 120.400 -0.077 0.000 2.345 193 K HA 0.646 4.975 4.320 0.016 0.000 0.255 193 K C -1.582 174.881 176.600 -0.228 0.000 0.934 193 K CA -0.844 55.363 56.287 -0.133 0.000 0.801 193 K CB 1.792 34.242 32.500 -0.084 0.000 1.137 193 K HN 0.722 nan 8.250 nan 0.000 0.424 194 I N 5.989 126.285 120.570 -0.456 0.000 2.321 194 I HA 0.270 4.450 4.170 0.016 0.000 0.291 194 I C -0.344 175.535 176.117 -0.396 0.000 0.998 194 I CA -0.694 60.307 61.300 -0.498 0.000 1.227 194 I CB 1.110 38.539 38.000 -0.952 0.000 1.368 194 I HN 0.565 nan 8.210 nan 0.000 0.466 195 L N 6.461 127.560 121.223 -0.208 0.000 2.294 195 L HA 0.680 5.030 4.340 0.016 0.000 0.283 195 L C 0.621 177.425 176.870 -0.110 0.000 1.015 195 L CA -0.064 54.693 54.840 -0.138 0.000 0.831 195 L CB 1.547 43.551 42.059 -0.091 0.000 1.217 195 L HN 0.799 nan 8.230 nan 0.000 0.420 196 G N 1.547 110.298 108.800 -0.082 0.000 3.321 196 G HA2 0.106 4.076 3.960 0.016 0.000 0.169 196 G HA3 0.106 4.076 3.960 0.016 0.000 0.169 196 G C -1.213 173.672 174.900 -0.024 0.000 1.153 196 G CA -0.294 44.774 45.100 -0.053 0.000 1.007 196 G HN 0.360 nan 8.290 nan 0.000 0.668 197 D N 1.353 121.753 120.400 -0.000 0.000 2.416 197 D HA 0.497 5.146 4.640 0.016 0.000 0.240 197 D C 0.849 177.168 176.300 0.032 0.000 1.250 197 D CA 1.796 55.803 54.000 0.012 0.000 0.967 197 D CB -0.040 40.770 40.800 0.016 0.000 1.059 197 D HN 0.981 nan 8.370 nan 0.000 0.512 198 G N 1.886 110.699 108.800 0.022 0.000 2.760 198 G HA2 0.093 4.062 3.960 0.016 0.000 0.246 198 G HA3 0.093 4.062 3.960 0.016 0.000 0.246 198 G C -0.390 174.528 174.900 0.029 0.000 1.359 198 G CA -0.359 44.765 45.100 0.039 0.000 0.861 198 G HN 1.040 nan 8.290 nan 0.000 0.541 199 S N -1.313 114.419 115.700 0.054 0.000 2.615 199 S HA 0.985 5.465 4.470 0.016 0.000 0.269 199 S C -0.816 173.849 174.600 0.109 0.000 1.161 199 S CA 0.123 58.310 58.200 -0.021 0.000 0.817 199 S CB 2.423 65.584 63.200 -0.066 0.000 1.131 199 S HN 2.418 nan 8.310 nan 0.000 0.467 200 F N -1.461 118.495 119.950 0.010 0.000 2.713 200 F HA 0.877 5.414 4.527 0.017 0.000 0.311 200 F C -1.237 174.570 175.800 0.012 0.000 1.141 200 F CA -0.922 57.084 58.000 0.009 0.000 0.939 200 F CB 0.858 39.862 39.000 0.006 0.000 1.325 200 F HN 0.712 nan 8.300 nan 0.000 0.453 201 E N 0.293 120.654 120.200 0.268 0.000 2.336 201 E HA 0.803 5.163 4.350 0.016 0.000 0.267 201 E C -0.570 176.162 176.600 0.220 0.000 0.906 201 E CA -1.346 55.149 56.400 0.158 0.000 0.781 201 E CB 2.650 32.401 29.700 0.084 0.000 1.261 201 E HN 1.149 nan 8.360 nan 0.000 0.436 202 G N 0.573 109.469 108.800 0.159 0.000 2.320 202 G HA2 0.254 4.223 3.960 0.016 0.000 0.296 202 G HA3 0.254 4.223 3.960 0.016 0.000 0.296 202 G C -1.594 173.369 174.900 0.106 0.000 1.306 202 G CA -0.901 44.278 45.100 0.131 0.000 0.836 202 G HN 0.274 nan 8.290 nan 0.000 0.517 203 I N 1.506 122.125 120.570 0.082 0.000 2.371 203 I HA 0.481 4.661 4.170 0.016 0.000 0.290 203 I C 1.094 177.251 176.117 0.066 0.000 1.028 203 I CA -0.577 60.768 61.300 0.076 0.000 1.345 203 I CB 0.919 38.953 38.000 0.056 0.000 1.407 203 I HN 0.711 nan 8.210 nan 0.000 0.501 204 A N 6.927 129.795 122.820 0.080 0.000 2.410 204 A HA 0.227 4.556 4.320 0.016 0.000 0.292 204 A C 1.112 178.714 177.584 0.030 0.000 1.232 204 A CA -0.302 51.763 52.037 0.046 0.000 0.893 204 A CB -0.030 19.023 19.000 0.088 0.000 1.131 204 A HN 0.727 nan 8.150 nan 0.000 0.530 205 E N 1.119 121.318 120.200 -0.002 0.000 2.086 205 E HA 0.053 4.413 4.350 0.016 0.000 0.190 205 E C 0.092 176.683 176.600 -0.016 0.000 0.975 205 E CA 1.000 57.398 56.400 -0.003 0.000 0.813 205 E CB 0.212 29.908 29.700 -0.007 0.000 0.768 205 E HN 0.860 nan 8.360 nan 0.000 0.457 206 D N -1.380 118.992 120.400 -0.047 0.000 2.918 206 D HA 0.160 4.809 4.640 0.016 0.000 0.342 206 D C -1.562 174.679 176.300 -0.100 0.000 1.403 206 D CA -0.559 53.409 54.000 -0.053 0.000 0.776 206 D CB 0.316 41.099 40.800 -0.028 0.000 1.365 206 D HN -0.038 nan 8.370 nan 0.000 0.468 207 I N -0.784 119.740 120.570 -0.076 0.000 2.603 207 I HA 0.702 4.882 4.170 0.016 0.000 0.300 207 I C -0.237 175.881 176.117 0.002 0.000 1.017 207 I CA -0.862 60.397 61.300 -0.068 0.000 1.098 207 I CB 1.788 39.763 38.000 -0.041 0.000 1.279 207 I HN 0.310 nan 8.210 nan 0.000 0.437 208 D N 2.901 123.336 120.400 0.058 0.000 2.469 208 D HA 0.067 4.716 4.640 0.016 0.000 0.278 208 D C 0.660 177.044 176.300 0.140 0.000 1.231 208 D CA -0.253 53.808 54.000 0.100 0.000 1.075 208 D CB 0.210 41.088 40.800 0.131 0.000 1.121 208 D HN 0.717 nan 8.370 nan 0.000 0.571 209 D N -1.219 119.280 120.400 0.165 0.000 2.378 209 D HA -0.146 4.503 4.640 0.016 0.000 0.222 209 D C 0.849 177.166 176.300 0.027 0.000 0.980 209 D CA 0.499 54.550 54.000 0.086 0.000 0.907 209 D CB -0.430 40.398 40.800 0.047 0.000 0.899 209 D HN 0.289 nan 8.370 nan 0.000 0.527 210 F N -0.248 119.774 119.950 0.120 0.000 2.682 210 F HA 0.369 4.905 4.527 0.015 0.000 0.308 210 F C 1.976 177.937 175.800 0.269 0.000 1.093 210 F CA 0.161 58.262 58.000 0.168 0.000 1.244 210 F CB 0.944 40.030 39.000 0.143 0.000 1.052 210 F HN 0.151 nan 8.300 nan 0.000 0.573 211 G N 1.032 110.079 108.800 0.411 0.000 2.157 211 G HA2 -0.289 3.681 3.960 0.016 0.000 0.248 211 G HA3 -0.289 3.681 3.960 0.016 0.000 0.248 211 G C 0.443 175.717 174.900 0.623 0.000 0.979 211 G CA -0.471 44.945 45.100 0.528 0.000 0.650 211 G HN 0.292 nan 8.290 nan 0.000 0.529 212 R N -0.494 120.253 120.500 0.412 0.000 2.490 212 R HA 0.469 4.818 4.340 0.016 0.000 0.280 212 R C 0.313 176.580 176.300 -0.055 0.000 1.077 212 R CA -0.692 55.582 56.100 0.290 0.000 1.065 212 R CB 0.889 31.303 30.300 0.189 0.000 1.003 212 R HN 0.212 nan 8.270 nan 0.000 0.470 213 L N 4.448 125.355 121.223 -0.527 0.000 2.360 213 L HA 0.178 4.528 4.340 0.016 0.000 0.276 213 L C -0.557 176.106 176.870 -0.345 0.000 1.121 213 L CA 0.226 54.566 54.840 -0.833 0.000 0.845 213 L CB 0.566 41.642 42.059 -1.638 0.000 1.143 213 L HN 0.429 nan 8.230 nan 0.000 0.452 214 I N 7.340 127.779 120.570 -0.219 0.000 2.304 214 I HA 0.288 4.468 4.170 0.016 0.000 0.291 214 I C 0.069 176.143 176.117 -0.072 0.000 1.018 214 I CA -0.109 61.129 61.300 -0.103 0.000 1.260 214 I CB 0.582 38.544 38.000 -0.063 0.000 1.390 214 I HN 0.532 nan 8.210 nan 0.000 0.475 215 I N 6.343 126.896 120.570 -0.028 0.000 2.433 215 I HA 0.404 4.584 4.170 0.016 0.000 0.292 215 I C 0.361 176.484 176.117 0.010 0.000 1.001 215 I CA -0.776 60.541 61.300 0.029 0.000 1.119 215 I CB 2.062 40.157 38.000 0.158 0.000 1.289 215 I HN 0.470 nan 8.210 nan 0.000 0.438 216 R N 6.307 126.819 120.500 0.020 0.000 2.215 216 R HA 0.506 4.856 4.340 0.016 0.000 0.336 216 R C -1.278 175.035 176.300 0.022 0.000 0.996 216 R CA -0.739 55.364 56.100 0.005 0.000 0.847 216 R CB 0.733 31.037 30.300 0.007 0.000 1.127 216 R HN 0.451 nan 8.270 nan 0.000 0.465 217 L N 3.280 124.502 121.223 -0.002 0.000 2.453 217 L HA 0.093 4.442 4.340 0.016 0.000 0.261 217 L C 1.315 178.194 176.870 0.014 0.000 1.179 217 L CA 0.307 55.157 54.840 0.017 0.000 0.813 217 L CB 0.829 42.872 42.059 -0.027 0.000 1.110 217 L HN 0.641 nan 8.230 nan 0.000 0.466 218 D N -0.309 120.106 120.400 0.026 0.000 2.190 218 D HA -0.173 4.476 4.640 0.016 0.000 0.200 218 D C 1.972 178.276 176.300 0.008 0.000 0.992 218 D CA 1.660 55.671 54.000 0.020 0.000 0.854 218 D CB 0.011 40.826 40.800 0.025 0.000 0.936 218 D HN 0.704 nan 8.370 nan 0.000 0.462 219 S N -1.147 114.553 115.700 -0.000 0.000 2.481 219 S HA 0.109 4.588 4.470 0.016 0.000 0.231 219 S C 1.842 176.435 174.600 -0.012 0.000 0.996 219 S CA 1.141 59.337 58.200 -0.007 0.000 0.942 219 S CB 0.271 63.462 63.200 -0.015 0.000 0.768 219 S HN 0.366 nan 8.310 nan 0.000 0.520 220 G N 0.826 109.618 108.800 -0.014 0.000 2.218 220 G HA2 -0.254 3.715 3.960 0.016 0.000 0.216 220 G HA3 -0.254 3.715 3.960 0.016 0.000 0.216 220 G C -0.138 174.744 174.900 -0.030 0.000 0.994 220 G CA 0.058 45.148 45.100 -0.016 0.000 0.637 220 G HN 0.740 nan 8.290 nan 0.000 0.505 221 E N 0.774 120.948 120.200 -0.043 0.000 2.452 221 E HA 0.367 4.727 4.350 0.016 0.000 0.261 221 E C -0.163 176.388 176.600 -0.081 0.000 0.987 221 E CA -0.058 56.301 56.400 -0.068 0.000 0.926 221 E CB 0.662 30.307 29.700 -0.093 0.000 0.934 221 E HN 0.185 nan 8.360 nan 0.000 0.452 222 V N 5.563 125.428 119.914 -0.082 0.000 2.417 222 V HA 0.309 4.438 4.120 0.016 0.000 0.291 222 V C -0.058 175.968 176.094 -0.114 0.000 1.024 222 V CA -0.576 61.675 62.300 -0.080 0.000 0.861 222 V CB 1.518 33.310 31.823 -0.051 0.000 0.985 222 V HN 0.637 nan 8.190 nan 0.000 0.436 223 K N 3.802 124.118 120.400 -0.141 0.000 2.207 223 K HA 0.619 4.948 4.320 0.016 0.000 0.255 223 K C -0.875 175.682 176.600 -0.070 0.000 0.941 223 K CA -0.897 55.291 56.287 -0.166 0.000 0.825 223 K CB 2.390 34.657 32.500 -0.388 0.000 1.119 223 K HN 0.532 nan 8.250 nan 0.000 0.430 224 K N 2.070 122.445 120.400 -0.041 0.000 2.339 224 K HA 0.335 4.664 4.320 0.016 0.000 0.264 224 K C -0.821 175.807 176.600 0.046 0.000 0.986 224 K CA -0.701 55.579 56.287 -0.011 0.000 0.866 224 K CB 1.748 34.240 32.500 -0.014 0.000 1.103 224 K HN 0.190 nan 8.250 nan 0.000 0.441 225 V N 4.767 124.714 119.914 0.055 0.000 2.427 225 V HA 0.401 4.530 4.120 0.016 0.000 0.286 225 V C 0.092 176.396 176.094 0.350 0.000 1.034 225 V CA -0.838 61.569 62.300 0.179 0.000 0.893 225 V CB 1.346 33.277 31.823 0.179 0.000 0.982 225 V HN 0.661 nan 8.190 nan 0.000 0.452 226 I N 3.902 124.699 120.570 0.377 0.000 2.339 226 I HA 0.244 4.424 4.170 0.016 0.000 0.290 226 I C 0.729 177.124 176.117 0.463 0.000 0.994 226 I CA -0.468 61.081 61.300 0.416 0.000 1.191 226 I CB 1.384 39.518 38.000 0.223 0.000 1.343 226 I HN 0.666 nan 8.210 nan 0.000 0.458 227 Y N 6.578 127.057 120.300 0.298 0.000 2.030 227 Y HA -0.222 4.337 4.550 0.016 0.000 0.274 227 Y C 1.912 177.818 175.900 0.010 0.000 1.153 227 Y CA 1.797 59.907 58.100 0.017 0.000 1.115 227 Y CB -0.617 37.557 38.460 -0.475 0.000 0.969 227 Y HN 0.813 nan 8.280 nan 0.000 0.488 228 G N -0.081 108.711 108.800 -0.012 0.000 2.685 228 G HA2 -0.405 3.564 3.960 0.016 0.000 0.329 228 G HA3 -0.405 3.564 3.960 0.016 0.000 0.329 228 G C 0.713 175.453 174.900 -0.266 0.000 1.271 228 G CA 0.818 45.859 45.100 -0.098 0.000 1.003 228 G HN 0.451 nan 8.290 nan 0.000 0.549 229 D N 1.084 121.348 120.400 -0.228 0.000 2.363 229 D HA 0.256 4.906 4.640 0.016 0.000 0.214 229 D C 1.410 177.527 176.300 -0.305 0.000 1.093 229 D CA 0.674 54.528 54.000 -0.244 0.000 0.837 229 D CB 0.324 41.045 40.800 -0.132 0.000 0.948 229 D HN 0.684 nan 8.370 nan 0.000 0.507 230 V N -1.301 118.375 119.914 -0.397 0.000 3.083 230 V HA 0.538 4.667 4.120 0.016 0.000 0.306 230 V C 0.344 176.184 176.094 -0.422 0.000 1.077 230 V CA -0.421 61.694 62.300 -0.308 0.000 1.073 230 V CB 1.679 33.411 31.823 -0.152 0.000 1.081 230 V HN -0.166 nan 8.190 nan 0.000 0.474 231 S N 2.543 118.139 115.700 -0.173 0.000 2.536 231 S HA 0.701 5.180 4.470 0.016 0.000 0.298 231 S C -0.711 173.910 174.600 0.035 0.000 1.083 231 S CA -0.589 57.586 58.200 -0.042 0.000 0.995 231 S CB 1.476 64.656 63.200 -0.033 0.000 1.058 231 S HN 0.966 nan 8.310 nan 0.000 0.488 232 L N 3.240 124.536 121.223 0.122 0.000 2.322 232 L HA 0.684 5.033 4.340 0.016 0.000 0.281 232 L C -0.945 175.849 176.870 -0.127 0.000 1.014 232 L CA -0.546 54.302 54.840 0.014 0.000 0.815 232 L CB 0.698 42.822 42.059 0.108 0.000 1.247 232 L HN 0.479 nan 8.230 nan 0.000 0.421 233 R N 4.123 124.511 120.500 -0.186 0.000 2.686 233 R HA 0.454 4.803 4.340 0.016 0.000 0.286 233 R C -1.448 174.730 176.300 -0.203 0.000 0.969 233 R CA -0.618 55.385 56.100 -0.161 0.000 0.898 233 R CB 1.929 32.198 30.300 -0.051 0.000 1.183 233 R HN 0.412 nan 8.270 nan 0.000 0.456 234 F N 2.158 122.159 119.950 0.085 0.000 2.385 234 F HA 0.423 4.960 4.527 0.018 0.000 0.336 234 F C 0.960 176.761 175.800 0.002 0.000 1.100 234 F CA -0.405 57.634 58.000 0.065 0.000 1.116 234 F CB 0.728 39.789 39.000 0.102 0.000 1.166 234 F HN 0.135 nan 8.300 nan 0.000 0.511 235 L N 0.000 121.338 121.223 0.192 0.000 2.949 235 L HA 0.000 4.349 4.340 0.016 0.000 0.249 235 L CA 0.000 54.890 54.840 0.083 0.000 0.813 235 L CB 0.000 42.099 42.059 0.066 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502