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 1ub5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSTKSLL HSNGITYLYW YLQKPGQSPQ DATA SEQUENCE LLIYQMSNLA SGVPNRFSSS GSGTDFTLRI SRVEAEDVGV YYcAQNLELP DATA SEQUENCE PTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNGYTcE DATA SEQUENCE ATHKTSTSPI VKSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 I N 1.722 122.282 120.570 -0.018 0.000 2.322 2 I HA 0.296 4.466 4.170 0.001 0.000 0.292 2 I C -0.979 175.128 176.117 -0.018 0.000 1.060 2 I CA -0.260 61.033 61.300 -0.012 0.000 1.309 2 I CB 0.522 38.514 38.000 -0.013 0.000 1.415 2 I HN 0.170 nan 8.210 nan 0.000 0.492 3 V N 8.768 128.681 119.914 -0.002 0.000 2.498 3 V HA 0.334 4.455 4.120 0.001 0.000 0.279 3 V C 0.388 176.486 176.094 0.006 0.000 1.048 3 V CA -0.486 61.816 62.300 0.003 0.000 0.967 3 V CB 1.077 32.907 31.823 0.013 0.000 0.988 3 V HN 0.597 nan 8.190 nan 0.000 0.473 4 M N 4.098 123.698 119.600 -0.000 0.000 2.149 4 M HA 0.410 4.890 4.480 0.001 0.000 0.342 4 M C -0.197 176.112 176.300 0.014 0.000 1.068 4 M CA -0.090 55.208 55.300 -0.004 0.000 0.991 4 M CB 1.125 33.691 32.600 -0.056 0.000 1.596 4 M HN 0.558 nan 8.290 nan 0.000 0.439 5 T N 4.481 119.049 114.554 0.022 0.000 2.792 5 T HA 0.652 5.003 4.350 0.001 0.000 0.280 5 T C -0.245 174.475 174.700 0.033 0.000 0.990 5 T CA -0.693 61.423 62.100 0.027 0.000 0.960 5 T CB 1.643 70.526 68.868 0.025 0.000 0.939 5 T HN 0.549 nan 8.240 nan 0.000 0.439 6 Q N 1.064 120.881 119.800 0.029 0.000 2.421 6 Q HA 0.746 5.087 4.340 0.001 0.000 0.280 6 Q C -0.922 175.090 176.000 0.020 0.000 1.085 6 Q CA -1.283 54.543 55.803 0.038 0.000 0.807 6 Q CB 2.303 31.059 28.738 0.031 0.000 1.405 6 Q HN 0.740 nan 8.270 nan 0.000 0.419 7 A N 0.644 123.482 122.820 0.029 0.000 2.371 7 A HA 0.546 4.867 4.320 0.001 0.000 0.257 7 A C 0.895 178.458 177.584 -0.035 0.000 1.089 7 A CA 0.344 52.398 52.037 0.027 0.000 0.794 7 A CB 0.412 19.449 19.000 0.061 0.000 1.029 7 A HN 0.919 nan 8.150 nan 0.000 0.488 8 A N 1.461 124.241 122.820 -0.067 0.000 2.015 8 A HA 0.333 4.654 4.320 0.001 0.000 0.219 8 A C 0.343 177.544 177.584 -0.639 0.000 1.163 8 A CA 1.074 52.903 52.037 -0.348 0.000 0.646 8 A CB -0.332 18.460 19.000 -0.346 0.000 0.806 8 A HN 0.704 nan 8.150 nan 0.000 0.448 9 F N -2.005 117.954 119.950 0.015 0.000 2.650 9 F HA 0.558 5.085 4.527 0.001 0.000 0.320 9 F C 0.318 176.130 175.800 0.021 0.000 1.091 9 F CA -0.319 57.694 58.000 0.021 0.000 0.962 9 F CB 1.743 40.755 39.000 0.020 0.000 1.363 9 F HN -0.010 nan 8.300 nan 0.000 0.482 10 S N 0.037 115.880 115.700 0.238 0.000 2.632 10 S HA 0.564 5.034 4.470 0.001 0.000 0.289 10 S C -1.276 173.394 174.600 0.118 0.000 1.115 10 S CA -1.167 57.109 58.200 0.127 0.000 0.889 10 S CB 1.612 64.853 63.200 0.068 0.000 1.116 10 S HN 0.496 nan 8.310 nan 0.000 0.486 11 N N 2.568 121.310 118.700 0.070 0.000 2.453 11 N HA 0.275 5.016 4.740 0.001 0.000 0.253 11 N C -2.453 173.094 175.510 0.061 0.000 1.252 11 N CA -0.828 52.255 53.050 0.054 0.000 0.917 11 N CB -0.170 38.336 38.487 0.031 0.000 1.117 11 N HN 0.553 nan 8.380 nan 0.000 0.442 12 P HA -0.019 nan 4.420 nan 0.000 0.266 12 P C -0.347 176.985 177.300 0.053 0.000 1.195 12 P CA -0.073 63.079 63.100 0.087 0.000 0.768 12 P CB 0.543 32.314 31.700 0.119 0.000 0.838 13 V N 0.024 119.962 119.914 0.040 0.000 2.628 13 V HA 0.496 4.617 4.120 0.001 0.000 0.306 13 V C 0.070 176.162 176.094 -0.003 0.000 1.045 13 V CA -0.616 61.688 62.300 0.006 0.000 0.905 13 V CB 1.365 33.177 31.823 -0.018 0.000 0.997 13 V HN 0.438 nan 8.190 nan 0.000 0.436 14 T N 5.819 120.364 114.554 -0.014 0.000 2.884 14 T HA 0.437 4.787 4.350 0.001 0.000 0.298 14 T C 0.293 174.970 174.700 -0.038 0.000 0.998 14 T CA -0.166 61.920 62.100 -0.025 0.000 1.124 14 T CB 0.517 69.372 68.868 -0.022 0.000 0.931 14 T HN 0.640 nan 8.240 nan 0.000 0.531 15 L N 2.623 123.819 121.223 -0.045 0.000 2.559 15 L HA 0.243 4.583 4.340 0.001 0.000 0.282 15 L C 1.688 178.530 176.870 -0.048 0.000 1.232 15 L CA 0.668 55.479 54.840 -0.049 0.000 0.885 15 L CB -0.134 41.894 42.059 -0.052 0.000 1.131 15 L HN 1.075 nan 8.230 nan 0.000 0.498 16 G N 1.240 110.007 108.800 -0.055 0.000 2.199 16 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 16 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 16 G C 0.283 175.147 174.900 -0.060 0.000 0.982 16 G CA 0.316 45.383 45.100 -0.055 0.000 0.632 16 G HN 0.803 nan 8.290 nan 0.000 0.529 17 T N -1.707 112.810 114.554 -0.062 0.000 2.937 17 T HA 0.753 5.104 4.350 0.001 0.000 0.283 17 T C 0.295 174.943 174.700 -0.086 0.000 1.012 17 T CA 0.294 62.355 62.100 -0.064 0.000 0.997 17 T CB 1.965 70.804 68.868 -0.049 0.000 1.136 17 T HN 0.442 nan 8.240 nan 0.000 0.551 18 S N 0.348 115.996 115.700 -0.087 0.000 2.586 18 S HA 0.683 5.154 4.470 0.001 0.000 0.274 18 S C -0.050 174.484 174.600 -0.111 0.000 1.281 18 S CA -0.721 57.411 58.200 -0.113 0.000 1.035 18 S CB 0.686 63.824 63.200 -0.104 0.000 0.962 18 S HN 1.066 nan 8.310 nan 0.000 0.512 19 A N 2.073 124.804 122.820 -0.149 0.000 2.355 19 A HA 0.791 5.112 4.320 0.001 0.000 0.324 19 A C -0.509 176.975 177.584 -0.168 0.000 1.117 19 A CA -0.672 51.279 52.037 -0.144 0.000 0.785 19 A CB 1.220 20.117 19.000 -0.171 0.000 1.254 19 A HN 0.635 nan 8.150 nan 0.000 0.453 20 S N 0.929 116.550 115.700 -0.132 0.000 2.561 20 S HA 0.631 5.101 4.470 0.001 0.000 0.303 20 S C -0.804 173.729 174.600 -0.112 0.000 1.110 20 S CA -0.242 57.881 58.200 -0.128 0.000 1.034 20 S CB 0.886 64.041 63.200 -0.074 0.000 1.010 20 S HN 0.530 nan 8.310 nan 0.000 0.482 21 I N 2.998 123.479 120.570 -0.149 0.000 2.418 21 I HA 0.358 4.529 4.170 0.001 0.000 0.287 21 I C 0.370 176.536 176.117 0.081 0.000 1.008 21 I CA -0.450 60.811 61.300 -0.065 0.000 1.104 21 I CB 1.926 39.840 38.000 -0.144 0.000 1.264 21 I HN 0.659 nan 8.210 nan 0.000 0.438 22 S N 5.252 121.042 115.700 0.149 0.000 2.672 22 S HA 0.728 5.199 4.470 0.001 0.000 0.276 22 S C -0.551 174.231 174.600 0.303 0.000 1.207 22 S CA -0.544 57.788 58.200 0.220 0.000 1.002 22 S CB 2.133 65.402 63.200 0.114 0.000 0.998 22 S HN 0.812 nan 8.310 nan 0.000 0.542 23 c N 1.878 120.658 118.600 0.299 0.000 3.241 23 c HA 0.818 5.389 4.570 0.001 0.000 0.348 23 c C -1.357 172.847 174.090 0.189 0.000 1.180 23 c CA -0.596 55.867 56.329 0.223 0.000 1.273 23 c CB 0.925 43.520 42.510 0.141 0.000 1.620 23 c HN 1.351 nan 8.230 nan 0.000 0.510 24 R N 3.043 123.606 120.500 0.106 0.000 2.740 24 R HA 0.866 5.207 4.340 0.001 0.000 0.273 24 R C -1.216 175.133 176.300 0.081 0.000 0.998 24 R CA -0.338 55.770 56.100 0.013 0.000 0.900 24 R CB 1.814 32.084 30.300 -0.048 0.000 1.223 24 R HN 0.647 nan 8.270 nan 0.000 0.466 25 S N -0.597 115.151 115.700 0.080 0.000 2.568 25 S HA 0.277 4.748 4.470 0.001 0.000 0.302 25 S C 0.676 175.298 174.600 0.036 0.000 1.082 25 S CA -0.402 57.861 58.200 0.104 0.000 1.009 25 S CB 1.698 65.037 63.200 0.230 0.000 1.069 25 S HN 0.711 nan 8.310 nan 0.000 0.500 26 T N 0.317 114.888 114.554 0.029 0.000 3.113 26 T HA 0.249 4.600 4.350 0.001 0.000 0.256 26 T C 0.445 175.155 174.700 0.016 0.000 1.131 26 T CA 0.417 62.525 62.100 0.014 0.000 1.074 26 T CB -0.209 68.665 68.868 0.010 0.000 0.944 26 T HN 0.468 nan 8.240 nan 0.000 0.516 27 K N 0.917 121.338 120.400 0.034 0.000 2.498 27 K HA 0.467 4.788 4.320 0.001 0.000 0.254 27 K C -0.753 175.890 176.600 0.072 0.000 0.933 27 K CA -0.595 55.715 56.287 0.038 0.000 0.806 27 K CB 2.315 34.833 32.500 0.030 0.000 1.301 27 K HN 0.000 nan 8.250 nan 0.000 0.432 28 S N 2.701 118.440 115.700 0.065 0.000 2.552 28 S HA 0.068 4.538 4.470 0.001 0.000 0.289 28 S C 0.707 175.392 174.600 0.142 0.000 1.304 28 S CA -0.345 57.917 58.200 0.104 0.000 1.063 28 S CB 0.277 63.520 63.200 0.072 0.000 0.848 28 S HN 0.517 nan 8.310 nan 0.000 0.499 29 L N 4.480 125.833 121.223 0.216 0.000 2.607 29 L HA 0.412 4.753 4.340 0.001 0.000 0.228 29 L C 0.261 177.265 176.870 0.223 0.000 1.123 29 L CA 0.288 55.251 54.840 0.205 0.000 0.890 29 L CB -0.619 41.540 42.059 0.167 0.000 1.103 29 L HN 0.678 nan 8.230 nan 0.000 0.468 30 L N 0.278 121.614 121.223 0.189 0.000 2.369 30 L HA 0.172 4.513 4.340 0.001 0.000 0.279 30 L C 0.313 177.302 176.870 0.199 0.000 1.108 30 L CA 0.431 55.375 54.840 0.173 0.000 0.852 30 L CB -0.142 41.990 42.059 0.123 0.000 1.169 30 L HN 0.119 nan 8.230 nan 0.000 0.452 31 H N 2.452 121.633 119.070 0.186 0.000 2.508 31 H HA 0.111 4.667 4.556 0.001 0.000 0.358 31 H C 0.799 176.201 175.328 0.124 0.000 1.212 31 H CA 0.518 56.681 56.048 0.192 0.000 1.356 31 H CB 1.809 31.788 29.762 0.362 0.000 1.525 31 H HN 0.822 nan 8.280 nan 0.000 0.578 32 S N 1.347 116.977 115.700 -0.117 0.000 2.419 32 S HA -0.192 4.278 4.470 0.001 0.000 0.233 32 S C 1.293 176.059 174.600 0.277 0.000 1.016 32 S CA 1.405 59.640 58.200 0.059 0.000 0.974 32 S CB -0.272 62.877 63.200 -0.085 0.000 0.786 32 S HN 0.779 nan 8.310 nan 0.000 0.492 33 N N 0.466 119.516 118.700 0.582 0.000 2.461 33 N HA 0.178 4.919 4.740 0.001 0.000 0.188 33 N C 1.171 176.779 175.510 0.164 0.000 1.134 33 N CA 1.002 54.213 53.050 0.267 0.000 0.878 33 N CB -0.720 37.854 38.487 0.145 0.000 0.972 33 N HN 0.436 nan 8.380 nan 0.000 0.456 34 G N -0.459 108.446 108.800 0.175 0.000 2.176 34 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 34 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 34 G C -0.164 174.767 174.900 0.051 0.000 0.979 34 G CA 0.224 45.381 45.100 0.095 0.000 0.641 34 G HN 0.394 nan 8.290 nan 0.000 0.530 35 I N 1.522 122.119 120.570 0.045 0.000 2.428 35 I HA 0.414 4.585 4.170 0.001 0.000 0.296 35 I C 0.178 176.191 176.117 -0.173 0.000 0.985 35 I CA -0.474 60.735 61.300 -0.151 0.000 1.260 35 I CB 1.793 39.587 38.000 -0.342 0.000 1.389 35 I HN -0.020 nan 8.210 nan 0.000 0.484 36 T N 5.413 119.828 114.554 -0.233 0.000 2.770 36 T HA 0.298 4.648 4.350 0.001 0.000 0.297 36 T C -0.339 174.204 174.700 -0.261 0.000 0.997 36 T CA -0.204 61.833 62.100 -0.105 0.000 0.949 36 T CB -0.017 68.852 68.868 0.001 0.000 0.941 36 T HN 0.203 nan 8.240 nan 0.000 0.457 37 Y N 3.734 124.060 120.300 0.042 0.000 2.724 37 Y HA 0.387 4.938 4.550 0.001 0.000 0.354 37 Y C 0.104 175.996 175.900 -0.013 0.000 1.270 37 Y CA -0.758 57.366 58.100 0.039 0.000 1.902 37 Y CB -0.265 38.231 38.460 0.061 0.000 1.981 37 Y HN 0.423 nan 8.280 nan 0.000 0.428 38 L N 3.008 124.197 121.223 -0.057 0.000 2.341 38 L HA 0.600 4.941 4.340 0.001 0.000 0.278 38 L C -1.045 175.794 176.870 -0.051 0.000 1.005 38 L CA -1.114 53.575 54.840 -0.253 0.000 0.818 38 L CB 0.826 42.482 42.059 -0.671 0.000 1.259 38 L HN 0.281 nan 8.230 nan 0.000 0.418 39 Y N 1.530 121.719 120.300 -0.185 0.000 2.576 39 Y HA 0.823 5.373 4.550 0.001 0.000 0.346 39 Y C -1.852 174.011 175.900 -0.062 0.000 1.018 39 Y CA -1.582 56.527 58.100 0.015 0.000 1.050 39 Y CB 1.091 39.649 38.460 0.164 0.000 1.280 39 Y HN 0.578 nan 8.280 nan 0.000 0.474 40 W N 2.669 124.104 121.300 0.225 0.000 2.819 40 W HA 0.623 5.283 4.660 0.001 0.000 0.337 40 W C -1.397 175.305 176.519 0.305 0.000 1.077 40 W CA -0.809 56.614 57.345 0.130 0.000 1.226 40 W CB 1.797 31.318 29.460 0.102 0.000 1.419 40 W HN 0.624 nan 8.180 nan 0.000 0.502 41 Y N 1.018 121.581 120.300 0.438 0.000 2.581 41 Y HA 0.866 5.416 4.550 0.001 0.000 0.345 41 Y C -1.767 174.281 175.900 0.246 0.000 1.036 41 Y CA -2.039 56.242 58.100 0.302 0.000 1.042 41 Y CB 1.080 39.699 38.460 0.265 0.000 1.289 41 Y HN 0.328 nan 8.280 nan 0.000 0.471 42 L N 2.458 123.833 121.223 0.253 0.000 2.365 42 L HA 0.631 4.972 4.340 0.001 0.000 0.273 42 L C -1.174 175.749 176.870 0.089 0.000 1.000 42 L CA -0.639 54.178 54.840 -0.038 0.000 0.819 42 L CB 2.200 44.084 42.059 -0.291 0.000 1.284 42 L HN 0.873 nan 8.230 nan 0.000 0.418 43 Q N 3.591 123.431 119.800 0.066 0.000 2.327 43 Q HA 0.499 4.840 4.340 0.001 0.000 0.270 43 Q C -1.512 174.499 176.000 0.019 0.000 1.022 43 Q CA -0.392 55.478 55.803 0.113 0.000 0.773 43 Q CB 1.278 30.177 28.738 0.269 0.000 1.251 43 Q HN 0.649 nan 8.270 nan 0.000 0.457 44 K N 4.283 124.685 120.400 0.004 0.000 2.156 44 K HA 0.514 4.835 4.320 0.001 0.000 0.254 44 K C -2.390 174.221 176.600 0.019 0.000 0.950 44 K CA -2.196 54.090 56.287 -0.002 0.000 0.849 44 K CB 1.284 33.779 32.500 -0.009 0.000 1.100 44 K HN 0.539 nan 8.250 nan 0.000 0.434 45 P HA -0.086 nan 4.420 nan 0.000 0.261 45 P C 0.391 177.703 177.300 0.019 0.000 1.183 45 P CA 0.744 63.863 63.100 0.032 0.000 0.761 45 P CB 0.380 32.104 31.700 0.039 0.000 0.785 46 G N 2.026 110.837 108.800 0.018 0.000 2.143 46 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 46 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 46 G C -0.104 174.797 174.900 0.002 0.000 0.991 46 G CA -0.129 44.976 45.100 0.009 0.000 0.689 46 G HN 0.657 nan 8.290 nan 0.000 0.522 47 Q N -0.362 119.439 119.800 0.003 0.000 2.456 47 Q HA 0.608 4.949 4.340 0.001 0.000 0.283 47 Q C 0.175 176.171 176.000 -0.007 0.000 1.084 47 Q CA -0.270 55.531 55.803 -0.003 0.000 0.801 47 Q CB 2.043 30.780 28.738 -0.001 0.000 1.434 47 Q HN 0.580 nan 8.270 nan 0.000 0.419 48 S N 0.426 116.115 115.700 -0.017 0.000 2.603 48 S HA 0.455 4.926 4.470 0.001 0.000 0.268 48 S C -2.408 172.178 174.600 -0.023 0.000 1.317 48 S CA -1.088 57.092 58.200 -0.033 0.000 1.012 48 S CB 0.214 63.387 63.200 -0.045 0.000 0.926 48 S HN 0.275 nan 8.310 nan 0.000 0.539 49 P HA 0.122 nan 4.420 nan 0.000 0.266 49 P C -0.852 176.450 177.300 0.003 0.000 1.195 49 P CA 0.003 63.098 63.100 -0.007 0.000 0.768 49 P CB 0.266 31.857 31.700 -0.181 0.000 0.838 50 Q N 2.648 122.498 119.800 0.084 0.000 2.325 50 Q HA 0.364 4.705 4.340 0.001 0.000 0.270 50 Q C -1.181 174.902 176.000 0.138 0.000 1.020 50 Q CA -1.084 54.755 55.803 0.060 0.000 0.785 50 Q CB 1.207 29.958 28.738 0.022 0.000 1.259 50 Q HN 0.282 nan 8.270 nan 0.000 0.452 51 L N 4.613 125.904 121.223 0.113 0.000 2.453 51 L HA 0.095 4.435 4.340 0.001 0.000 0.272 51 L C -0.228 176.734 176.870 0.152 0.000 1.182 51 L CA 0.810 55.767 54.840 0.194 0.000 0.858 51 L CB 0.501 42.629 42.059 0.115 0.000 1.120 51 L HN 0.912 nan 8.230 nan 0.000 0.474 52 L N 4.779 126.129 121.223 0.211 0.000 2.519 52 L HA 0.374 4.715 4.340 0.001 0.000 0.194 52 L C 0.127 177.093 176.870 0.160 0.000 1.072 52 L CA 0.110 54.994 54.840 0.073 0.000 0.845 52 L CB 0.222 42.276 42.059 -0.008 0.000 1.138 52 L HN 0.464 nan 8.230 nan 0.000 0.487 53 I N -0.923 119.831 120.570 0.306 0.000 2.802 53 I HA 0.280 4.451 4.170 0.001 0.000 0.298 53 I C -1.454 174.915 176.117 0.420 0.000 1.176 53 I CA -0.880 60.601 61.300 0.302 0.000 1.025 53 I CB 2.600 40.758 38.000 0.264 0.000 1.243 53 I HN -0.039 nan 8.210 nan 0.000 0.424 54 Y N 1.670 122.078 120.300 0.180 0.000 2.609 54 Y HA 0.499 5.049 4.550 0.001 0.000 0.342 54 Y C -0.193 175.746 175.900 0.066 0.000 1.058 54 Y CA -1.424 56.768 58.100 0.153 0.000 1.055 54 Y CB 1.038 39.545 38.460 0.079 0.000 1.292 54 Y HN 0.658 nan 8.280 nan 0.000 0.476 55 Q N 2.737 122.566 119.800 0.048 0.000 2.434 55 Q HA -0.348 3.993 4.340 0.001 0.000 0.299 55 Q C 0.618 176.502 176.000 -0.193 0.000 1.286 55 Q CA 0.995 56.687 55.803 -0.184 0.000 0.872 55 Q CB -1.096 27.497 28.738 -0.241 0.000 1.193 55 Q HN 1.028 nan 8.270 nan 0.000 0.466 56 M N -2.017 117.530 119.600 -0.087 0.000 2.825 56 M HA -0.382 4.099 4.480 0.001 0.000 0.154 56 M C 0.717 177.027 176.300 0.017 0.000 0.687 56 M CA 2.973 58.255 55.300 -0.030 0.000 0.590 56 M CB -1.671 30.899 32.600 -0.050 0.000 2.159 56 M HN 0.721 nan 8.290 nan 0.000 0.262 57 S N -0.991 114.663 115.700 -0.077 0.000 2.733 57 S HA 0.426 4.897 4.470 0.001 0.000 0.247 57 S C 0.057 174.575 174.600 -0.136 0.000 1.043 57 S CA -0.297 57.865 58.200 -0.063 0.000 1.066 57 S CB -0.173 63.001 63.200 -0.042 0.000 1.045 57 S HN 0.646 nan 8.310 nan 0.000 0.586 58 N N 2.328 120.838 118.700 -0.315 0.000 2.434 58 N HA 0.363 5.104 4.740 0.001 0.000 0.272 58 N C -0.809 174.544 175.510 -0.261 0.000 1.040 58 N CA -0.249 52.538 53.050 -0.437 0.000 0.956 58 N CB 1.442 39.315 38.487 -1.024 0.000 1.108 58 N HN 0.341 nan 8.380 nan 0.000 0.481 59 L N 1.927 123.122 121.223 -0.046 0.000 2.416 59 L HA 0.229 4.570 4.340 0.001 0.000 0.272 59 L C 1.172 178.168 176.870 0.209 0.000 1.161 59 L CA -0.342 54.547 54.840 0.082 0.000 0.845 59 L CB 0.575 42.683 42.059 0.081 0.000 1.119 59 L HN 0.506 nan 8.230 nan 0.000 0.464 60 A N 2.470 125.432 122.820 0.237 0.000 2.249 60 A HA 0.432 4.752 4.320 0.001 0.000 0.281 60 A C 0.315 177.973 177.584 0.124 0.000 1.127 60 A CA -0.333 51.845 52.037 0.236 0.000 0.833 60 A CB 0.365 19.468 19.000 0.173 0.000 1.140 60 A HN 0.756 nan 8.150 nan 0.000 0.502 61 S N -0.828 114.916 115.700 0.073 0.000 2.533 61 S HA 0.428 4.899 4.470 0.001 0.000 0.282 61 S C 1.095 175.717 174.600 0.036 0.000 1.304 61 S CA 0.225 58.452 58.200 0.046 0.000 1.063 61 S CB 0.368 63.578 63.200 0.017 0.000 0.881 61 S HN 2.564 nan 8.310 nan 0.000 0.493 62 G N 1.410 110.234 108.800 0.039 0.000 2.184 62 G HA2 -0.244 3.717 3.960 0.001 0.000 0.264 62 G HA3 -0.244 3.717 3.960 0.001 0.000 0.264 62 G C 0.044 174.972 174.900 0.046 0.000 0.975 62 G CA 0.068 45.190 45.100 0.037 0.000 0.642 62 G HN 1.245 nan 8.290 nan 0.000 0.536 63 V N 3.404 123.349 119.914 0.051 0.000 2.432 63 V HA 0.421 4.542 4.120 0.001 0.000 0.271 63 V C -0.787 175.391 176.094 0.141 0.000 1.046 63 V CA -1.274 61.061 62.300 0.058 0.000 0.945 63 V CB 1.173 32.996 31.823 0.001 0.000 0.992 63 V HN 0.303 nan 8.190 nan 0.000 0.471 64 P HA 0.089 nan 4.420 nan 0.000 0.269 64 P C 0.413 177.844 177.300 0.219 0.000 1.209 64 P CA -0.338 62.882 63.100 0.199 0.000 0.776 64 P CB 0.441 32.257 31.700 0.192 0.000 0.876 65 N N 1.710 120.477 118.700 0.112 0.000 2.627 65 N HA -0.079 4.662 4.740 0.001 0.000 0.196 65 N C 1.037 176.561 175.510 0.024 0.000 1.268 65 N CA -0.255 52.842 53.050 0.078 0.000 0.904 65 N CB -0.207 38.303 38.487 0.040 0.000 1.016 65 N HN 0.328 nan 8.380 nan 0.000 0.448 66 R N -0.338 120.150 120.500 -0.019 0.000 2.235 66 R HA 0.055 4.396 4.340 0.001 0.000 0.213 66 R C -0.249 175.848 176.300 -0.338 0.000 1.059 66 R CA 0.590 56.564 56.100 -0.209 0.000 0.997 66 R CB -0.023 30.074 30.300 -0.339 0.000 0.884 66 R HN 0.205 nan 8.270 nan 0.000 0.462 67 F N 0.581 120.502 119.950 -0.048 0.000 2.404 67 F HA 0.216 4.743 4.527 0.001 0.000 0.339 67 F C 0.574 176.324 175.800 -0.084 0.000 1.105 67 F CA -0.378 57.574 58.000 -0.080 0.000 1.087 67 F CB 1.614 40.589 39.000 -0.042 0.000 1.143 67 F HN -0.135 nan 8.300 nan 0.000 0.491 68 S N 0.983 116.701 115.700 0.031 0.000 2.565 68 S HA 0.739 5.210 4.470 0.001 0.000 0.269 68 S C -1.133 173.423 174.600 -0.073 0.000 1.153 68 S CA -0.873 57.321 58.200 -0.010 0.000 0.835 68 S CB 1.791 64.975 63.200 -0.026 0.000 1.122 68 S HN 0.566 nan 8.310 nan 0.000 0.462 69 S N 0.624 116.310 115.700 -0.024 0.000 2.536 69 S HA 0.890 5.361 4.470 0.001 0.000 0.287 69 S C -0.818 173.834 174.600 0.087 0.000 1.101 69 S CA -0.049 58.160 58.200 0.015 0.000 0.950 69 S CB 1.292 64.570 63.200 0.129 0.000 1.056 69 S HN 1.712 nan 8.310 nan 0.000 0.481 70 S N 2.342 118.121 115.700 0.132 0.000 2.651 70 S HA 1.031 5.501 4.470 0.001 0.000 0.279 70 S C -0.006 174.723 174.600 0.216 0.000 1.148 70 S CA -0.152 58.128 58.200 0.134 0.000 0.837 70 S CB 1.155 64.395 63.200 0.068 0.000 1.138 70 S HN 1.912 nan 8.310 nan 0.000 0.478 71 G N 0.532 109.439 108.800 0.178 0.000 2.369 71 G HA2 0.412 4.373 3.960 0.001 0.000 0.295 71 G HA3 0.412 4.373 3.960 0.001 0.000 0.295 71 G C -0.303 174.680 174.900 0.139 0.000 1.298 71 G CA -0.066 45.131 45.100 0.162 0.000 0.940 71 G HN 1.742 nan 8.290 nan 0.000 0.536 72 S N -1.238 114.475 115.700 0.022 0.000 2.337 72 S HA 0.670 5.140 4.470 0.001 0.000 0.258 72 S C 1.833 176.502 174.600 0.114 0.000 1.178 72 S CA 0.857 59.071 58.200 0.022 0.000 1.023 72 S CB 0.801 63.964 63.200 -0.061 0.000 1.136 72 S HN 2.083 nan 8.310 nan 0.000 0.458 73 G N -0.300 108.541 108.800 0.068 0.000 2.683 73 G HA2 0.168 4.129 3.960 0.001 0.000 0.213 73 G HA3 0.168 4.129 3.960 0.001 0.000 0.213 73 G C 1.111 176.094 174.900 0.137 0.000 1.142 73 G CA 0.899 46.111 45.100 0.187 0.000 0.793 73 G HN 0.927 nan 8.290 nan 0.000 0.534 74 T N -3.986 110.421 114.554 -0.246 0.000 2.986 74 T HA 0.250 4.601 4.350 0.001 0.000 0.264 74 T C -0.115 174.057 174.700 -0.880 0.000 0.964 74 T CA -0.216 61.658 62.100 -0.377 0.000 0.895 74 T CB 0.843 69.618 68.868 -0.155 0.000 1.163 74 T HN -0.008 nan 8.240 nan 0.000 0.517 75 D N 0.985 120.715 120.400 -1.116 0.000 2.593 75 D HA 0.519 5.160 4.640 0.001 0.000 0.251 75 D C -1.408 174.371 176.300 -0.868 0.000 1.140 75 D CA -0.293 53.205 54.000 -0.837 0.000 0.855 75 D CB 1.839 42.433 40.800 -0.343 0.000 1.267 75 D HN 0.271 nan 8.370 nan 0.000 0.532 76 F N -0.114 119.896 119.950 0.100 0.000 2.603 76 F HA 0.544 5.072 4.527 0.001 0.000 0.317 76 F C 0.376 176.325 175.800 0.248 0.000 1.066 76 F CA -0.796 57.314 58.000 0.183 0.000 0.941 76 F CB 2.135 41.280 39.000 0.241 0.000 1.291 76 F HN -0.110 nan 8.300 nan 0.000 0.472 77 T N 2.535 117.346 114.554 0.429 0.000 3.011 77 T HA 0.427 4.778 4.350 0.001 0.000 0.303 77 T C -1.456 173.248 174.700 0.007 0.000 0.997 77 T CA -0.415 61.812 62.100 0.212 0.000 1.007 77 T CB 1.522 70.440 68.868 0.083 0.000 1.017 77 T HN 0.529 nan 8.240 nan 0.000 0.443 78 L N 3.995 125.000 121.223 -0.363 0.000 2.292 78 L HA 0.631 4.972 4.340 0.001 0.000 0.284 78 L C -0.308 176.309 176.870 -0.422 0.000 1.065 78 L CA -0.039 54.336 54.840 -0.776 0.000 0.806 78 L CB 0.335 41.410 42.059 -1.641 0.000 1.175 78 L HN 0.420 nan 8.230 nan 0.000 0.431 79 R N 6.332 126.651 120.500 -0.302 0.000 2.494 79 R HA 0.552 4.893 4.340 0.001 0.000 0.305 79 R C -1.214 174.921 176.300 -0.275 0.000 0.959 79 R CA -0.534 55.425 56.100 -0.235 0.000 0.864 79 R CB 1.609 31.817 30.300 -0.154 0.000 1.159 79 R HN 0.686 nan 8.270 nan 0.000 0.446 80 I N 2.232 122.606 120.570 -0.326 0.000 2.382 80 I HA 0.149 4.319 4.170 0.001 0.000 0.285 80 I C 0.562 176.469 176.117 -0.349 0.000 1.007 80 I CA -0.526 60.489 61.300 -0.474 0.000 1.142 80 I CB 1.769 39.450 38.000 -0.531 0.000 1.289 80 I HN 0.537 nan 8.210 nan 0.000 0.453 81 S N 5.424 120.927 115.700 -0.328 0.000 2.610 81 S HA 0.487 4.958 4.470 0.001 0.000 0.273 81 S C 0.501 174.972 174.600 -0.216 0.000 1.274 81 S CA -0.674 57.395 58.200 -0.219 0.000 1.023 81 S CB 1.075 64.177 63.200 -0.163 0.000 0.962 81 S HN 0.717 nan 8.310 nan 0.000 0.523 82 R N 0.090 120.500 120.500 -0.149 0.000 3.158 82 R HA -0.111 4.230 4.340 0.001 0.000 0.244 82 R C -0.565 175.656 176.300 -0.133 0.000 0.900 82 R CA 0.330 56.358 56.100 -0.120 0.000 0.618 82 R CB -2.288 27.952 30.300 -0.099 0.000 1.061 82 R HN 0.570 nan 8.270 nan 0.000 0.471 83 V N 1.438 121.271 119.914 -0.136 0.000 2.681 83 V HA -0.150 3.971 4.120 0.001 0.000 0.306 83 V C 1.238 177.288 176.094 -0.073 0.000 1.077 83 V CA 1.155 63.383 62.300 -0.120 0.000 1.224 83 V CB 0.434 32.200 31.823 -0.096 0.000 0.879 83 V HN 0.327 nan 8.190 nan 0.000 0.494 84 E N 2.764 122.936 120.200 -0.047 0.000 2.235 84 E HA 0.596 4.947 4.350 0.001 0.000 0.265 84 E C 0.969 177.568 176.600 -0.001 0.000 0.940 84 E CA -0.285 56.103 56.400 -0.020 0.000 0.819 84 E CB 1.670 31.369 29.700 -0.002 0.000 1.206 84 E HN 0.629 nan 8.360 nan 0.000 0.409 85 A N 1.829 124.642 122.820 -0.011 0.000 1.940 85 A HA -0.256 4.065 4.320 0.001 0.000 0.219 85 A C 1.801 179.390 177.584 0.007 0.000 1.176 85 A CA 2.073 54.100 52.037 -0.017 0.000 0.631 85 A CB -0.750 18.229 19.000 -0.036 0.000 0.814 85 A HN 0.782 nan 8.150 nan 0.000 0.446 86 E N -0.563 119.652 120.200 0.025 0.000 2.516 86 E HA -0.138 4.213 4.350 0.001 0.000 0.199 86 E C 0.219 176.875 176.600 0.093 0.000 1.069 86 E CA 0.882 57.309 56.400 0.045 0.000 0.876 86 E CB -0.247 29.481 29.700 0.047 0.000 0.843 86 E HN 0.460 nan 8.360 nan 0.000 0.530 87 D N 1.580 122.054 120.400 0.123 0.000 2.355 87 D HA -0.026 4.615 4.640 0.001 0.000 0.218 87 D C 0.831 177.282 176.300 0.252 0.000 1.004 87 D CA 0.446 54.586 54.000 0.234 0.000 0.880 87 D CB 0.209 41.138 40.800 0.215 0.000 0.911 87 D HN 0.212 nan 8.370 nan 0.000 0.528 88 V N -1.280 118.720 119.914 0.143 0.000 2.788 88 V HA 0.563 4.683 4.120 0.001 0.000 0.307 88 V C 0.850 177.001 176.094 0.095 0.000 1.069 88 V CA 0.190 62.569 62.300 0.132 0.000 1.173 88 V CB 0.631 32.489 31.823 0.057 0.000 0.925 88 V HN 0.263 nan 8.190 nan 0.000 0.492 89 G N 2.319 111.174 108.800 0.091 0.000 2.352 89 G HA2 0.382 4.342 3.960 0.001 0.000 0.283 89 G HA3 0.382 4.342 3.960 0.001 0.000 0.283 89 G C -1.358 173.503 174.900 -0.064 0.000 1.308 89 G CA -0.261 44.822 45.100 -0.028 0.000 0.892 89 G HN 1.329 nan 8.290 nan 0.000 0.504 90 V N 0.724 120.533 119.914 -0.175 0.000 2.384 90 V HA 0.557 4.678 4.120 0.001 0.000 0.287 90 V C -1.051 174.797 176.094 -0.409 0.000 1.020 90 V CA -0.657 61.507 62.300 -0.227 0.000 0.850 90 V CB 1.003 32.697 31.823 -0.216 0.000 0.987 90 V HN 0.565 nan 8.190 nan 0.000 0.436 91 Y N 4.275 124.440 120.300 -0.224 0.000 2.341 91 Y HA 0.577 5.128 4.550 0.001 0.000 0.340 91 Y C -0.279 175.457 175.900 -0.274 0.000 0.997 91 Y CA -0.439 57.593 58.100 -0.113 0.000 1.149 91 Y CB 0.948 39.418 38.460 0.016 0.000 1.171 91 Y HN 0.534 nan 8.280 nan 0.000 0.494 92 Y N 2.084 122.304 120.300 -0.134 0.000 2.377 92 Y HA 0.525 5.076 4.550 0.001 0.000 0.339 92 Y C 0.243 175.897 175.900 -0.411 0.000 1.011 92 Y CA -1.252 56.604 58.100 -0.406 0.000 1.093 92 Y CB 1.218 39.014 38.460 -1.107 0.000 1.201 92 Y HN 0.693 nan 8.280 nan 0.000 0.455 93 c N 0.869 119.238 118.600 -0.385 0.000 2.399 93 c HA 1.038 5.609 4.570 0.001 0.000 0.348 93 c C -0.006 173.729 174.090 -0.592 0.000 1.183 93 c CA -0.716 55.048 56.329 -0.941 0.000 2.023 93 c CB 0.448 42.159 42.510 -1.332 0.000 2.361 93 c HN 1.061 nan 8.230 nan 0.000 0.521 94 A N 1.817 124.162 122.820 -0.792 0.000 2.586 94 A HA 0.805 5.126 4.320 0.001 0.000 0.290 94 A C -1.494 175.691 177.584 -0.665 0.000 1.086 94 A CA -0.559 51.069 52.037 -0.683 0.000 0.665 94 A CB 1.322 19.901 19.000 -0.702 0.000 1.279 94 A HN 1.243 nan 8.150 nan 0.000 0.423 95 Q N 0.299 119.888 119.800 -0.350 0.000 2.365 95 Q HA 0.652 4.993 4.340 0.001 0.000 0.269 95 Q C -0.759 175.306 176.000 0.109 0.000 1.061 95 Q CA -0.512 55.238 55.803 -0.090 0.000 0.816 95 Q CB 1.417 30.102 28.738 -0.090 0.000 1.325 95 Q HN 0.620 nan 8.270 nan 0.000 0.446 96 N N 2.736 121.577 118.700 0.234 0.000 2.553 96 N HA 0.094 4.835 4.740 0.001 0.000 0.298 96 N C -0.627 174.904 175.510 0.035 0.000 1.596 96 N CA -0.311 52.828 53.050 0.148 0.000 0.910 96 N CB 0.384 38.959 38.487 0.148 0.000 1.336 96 N HN 0.630 nan 8.380 nan 0.000 0.497 97 L N 0.555 121.799 121.223 0.035 0.000 2.168 97 L HA 0.313 4.653 4.340 0.001 0.000 0.203 97 L C 0.276 177.096 176.870 -0.084 0.000 1.078 97 L CA 1.433 56.249 54.840 -0.040 0.000 0.780 97 L CB 0.009 42.121 42.059 0.088 0.000 0.939 97 L HN 0.437 nan 8.230 nan 0.000 0.451 98 E N -1.608 118.562 120.200 -0.050 0.000 2.437 98 E HA 0.345 4.696 4.350 0.001 0.000 0.280 98 E C -1.278 175.293 176.600 -0.049 0.000 1.044 98 E CA -0.885 55.485 56.400 -0.050 0.000 0.826 98 E CB 0.799 30.480 29.700 -0.031 0.000 1.358 98 E HN 0.001 nan 8.360 nan 0.000 0.459 99 L N 1.426 122.624 121.223 -0.042 0.000 2.375 99 L HA 0.471 4.811 4.340 0.001 0.000 0.271 99 L C -1.769 175.083 176.870 -0.030 0.000 1.107 99 L CA -1.809 53.009 54.840 -0.036 0.000 0.806 99 L CB 0.362 42.405 42.059 -0.026 0.000 1.146 99 L HN 0.505 nan 8.230 nan 0.000 0.447 100 P HA 0.324 nan 4.420 nan 0.000 0.281 100 P C -2.722 174.536 177.300 -0.070 0.000 1.249 100 P CA -1.804 61.279 63.100 -0.028 0.000 0.810 100 P CB 0.352 32.048 31.700 -0.007 0.000 1.008 101 P HA 0.141 nan 4.420 nan 0.000 0.268 101 P C -0.279 176.767 177.300 -0.424 0.000 1.204 101 P CA 0.422 63.378 63.100 -0.240 0.000 0.768 101 P CB 0.215 31.836 31.700 -0.132 0.000 0.842 102 T N -0.041 114.126 114.554 -0.646 0.000 2.906 102 T HA 0.796 5.147 4.350 0.001 0.000 0.295 102 T C -0.898 173.293 174.700 -0.848 0.000 1.061 102 T CA -0.670 61.101 62.100 -0.548 0.000 1.000 102 T CB 0.894 69.641 68.868 -0.200 0.000 1.103 102 T HN 0.053 nan 8.240 nan 0.000 0.486 103 F N -0.209 119.749 119.950 0.014 0.000 2.588 103 F HA 0.753 5.281 4.527 0.001 0.000 0.314 103 F C 0.891 176.701 175.800 0.017 0.000 1.069 103 F CA -1.126 56.880 58.000 0.009 0.000 0.931 103 F CB 1.499 40.543 39.000 0.073 0.000 1.260 103 F HN 0.998 nan 8.300 nan 0.000 0.465 104 G N -0.206 108.698 108.800 0.173 0.000 2.599 104 G HA2 0.409 4.370 3.960 0.001 0.000 0.264 104 G HA3 0.409 4.370 3.960 0.001 0.000 0.264 104 G C 0.860 175.895 174.900 0.226 0.000 1.200 104 G CA -0.275 44.895 45.100 0.116 0.000 0.896 104 G HN 0.996 nan 8.290 nan 0.000 0.536 105 G N -1.313 107.564 108.800 0.128 0.000 2.744 105 G HA2 0.471 4.432 3.960 0.001 0.000 0.211 105 G HA3 0.471 4.432 3.960 0.001 0.000 0.211 105 G C 0.986 175.904 174.900 0.029 0.000 1.143 105 G CA 0.901 46.078 45.100 0.128 0.000 0.788 105 G HN 1.950 nan 8.290 nan 0.000 0.534 106 G N -1.348 107.347 108.800 -0.176 0.000 2.767 106 G HA2 0.070 4.031 3.960 0.001 0.000 0.686 106 G HA3 0.070 4.031 3.960 0.001 0.000 0.686 106 G C -0.481 174.159 174.900 -0.433 0.000 1.213 106 G CA -0.325 44.302 45.100 -0.788 0.000 0.803 106 G HN 0.586 nan 8.290 nan 0.000 0.603 107 T N 2.488 116.844 114.554 -0.329 0.000 2.815 107 T HA 0.498 4.849 4.350 0.001 0.000 0.289 107 T C 0.424 175.061 174.700 -0.105 0.000 1.000 107 T CA -0.554 61.446 62.100 -0.166 0.000 0.958 107 T CB 1.519 70.381 68.868 -0.010 0.000 0.944 107 T HN 0.761 nan 8.240 nan 0.000 0.442 108 K N 3.389 123.686 120.400 -0.171 0.000 2.322 108 K HA 0.368 4.689 4.320 0.001 0.000 0.283 108 K C -0.414 176.268 176.600 0.136 0.000 1.042 108 K CA -0.728 55.546 56.287 -0.021 0.000 0.958 108 K CB 0.402 32.867 32.500 -0.058 0.000 0.984 108 K HN 0.354 nan 8.250 nan 0.000 0.473 109 L N 4.563 125.916 121.223 0.217 0.000 2.281 109 L HA 0.234 4.574 4.340 0.001 0.000 0.285 109 L C -0.910 176.072 176.870 0.188 0.000 1.074 109 L CA 0.446 55.407 54.840 0.201 0.000 0.817 109 L CB 0.869 43.093 42.059 0.275 0.000 1.168 109 L HN 0.670 nan 8.230 nan 0.000 0.434 110 E N 6.035 126.339 120.200 0.173 0.000 2.166 110 E HA 0.404 4.755 4.350 0.001 0.000 0.275 110 E C -0.852 175.832 176.600 0.140 0.000 0.941 110 E CA -0.502 56.012 56.400 0.190 0.000 0.784 110 E CB 2.075 31.905 29.700 0.216 0.000 1.115 110 E HN 0.560 nan 8.360 nan 0.000 0.399 111 I N 3.039 123.688 120.570 0.131 0.000 2.336 111 I HA 0.185 4.356 4.170 0.001 0.000 0.292 111 I C 0.143 176.305 176.117 0.074 0.000 0.991 111 I CA -0.537 60.800 61.300 0.062 0.000 1.227 111 I CB 1.133 39.132 38.000 -0.002 0.000 1.366 111 I HN 0.268 nan 8.210 nan 0.000 0.466 112 K N 7.649 128.074 120.400 0.042 0.000 2.201 112 K HA 0.560 4.880 4.320 0.001 0.000 0.278 112 K C -0.520 175.993 176.600 -0.144 0.000 1.027 112 K CA -0.466 55.850 56.287 0.048 0.000 0.909 112 K CB 1.041 33.593 32.500 0.087 0.000 1.062 112 K HN 0.703 nan 8.250 nan 0.000 0.465 113 R N 1.547 121.815 120.500 -0.387 0.000 2.929 113 R HA 0.640 4.980 4.340 0.001 0.000 0.259 113 R C -1.360 174.786 176.300 -0.256 0.000 1.141 113 R CA -1.157 54.713 56.100 -0.384 0.000 0.991 113 R CB 0.555 30.538 30.300 -0.528 0.000 1.287 113 R HN 0.442 nan 8.270 nan 0.000 0.450 114 A N 0.961 123.696 122.820 -0.141 0.000 2.388 114 A HA 0.269 4.589 4.320 0.001 0.000 0.257 114 A C -0.488 177.161 177.584 0.108 0.000 1.095 114 A CA -0.505 51.536 52.037 0.006 0.000 0.791 114 A CB 0.006 19.010 19.000 0.007 0.000 1.029 114 A HN 0.649 nan 8.150 nan 0.000 0.489 115 D N 0.202 120.733 120.400 0.218 0.000 2.370 115 D HA 0.391 5.031 4.640 0.001 0.000 0.235 115 D C 0.181 176.630 176.300 0.249 0.000 1.228 115 D CA 1.647 55.831 54.000 0.306 0.000 0.884 115 D CB 0.725 41.628 40.800 0.173 0.000 1.201 115 D HN 0.823 nan 8.370 nan 0.000 0.456 116 A N 0.051 123.068 122.820 0.328 0.000 2.555 116 A HA 0.600 4.921 4.320 0.001 0.000 0.297 116 A C -0.737 177.070 177.584 0.372 0.000 1.060 116 A CA -0.509 51.699 52.037 0.285 0.000 0.710 116 A CB 1.295 20.448 19.000 0.255 0.000 1.282 116 A HN 0.545 nan 8.150 nan 0.000 0.399 117 A N 3.241 126.226 122.820 0.275 0.000 2.351 117 A HA 0.772 5.092 4.320 0.001 0.000 0.257 117 A C -2.305 175.419 177.584 0.233 0.000 1.087 117 A CA -1.336 50.866 52.037 0.274 0.000 0.798 117 A CB -0.206 18.896 19.000 0.169 0.000 1.033 117 A HN 0.588 nan 8.150 nan 0.000 0.488 118 P HA 0.184 nan 4.420 nan 0.000 0.281 118 P C -0.548 176.816 177.300 0.106 0.000 1.252 118 P CA 0.022 63.204 63.100 0.136 0.000 0.778 118 P CB 0.770 32.384 31.700 -0.143 0.000 0.895 119 T N 3.057 117.699 114.554 0.146 0.000 2.727 119 T HA 0.209 4.559 4.350 0.001 0.000 0.295 119 T C 0.403 175.173 174.700 0.118 0.000 0.915 119 T CA -0.105 62.064 62.100 0.116 0.000 1.066 119 T CB -0.058 68.883 68.868 0.122 0.000 0.891 119 T HN 0.114 nan 8.240 nan 0.000 0.516 120 V N 3.941 123.897 119.914 0.071 0.000 2.439 120 V HA 0.507 4.628 4.120 0.001 0.000 0.282 120 V C 0.225 176.347 176.094 0.046 0.000 1.039 120 V CA -0.585 61.747 62.300 0.053 0.000 0.913 120 V CB 1.550 33.364 31.823 -0.016 0.000 0.983 120 V HN 0.886 nan 8.190 nan 0.000 0.460 121 S N 5.281 121.030 115.700 0.082 0.000 2.672 121 S HA 0.619 5.090 4.470 0.001 0.000 0.291 121 S C -0.609 173.912 174.600 -0.132 0.000 1.145 121 S CA -0.345 57.844 58.200 -0.017 0.000 1.013 121 S CB 1.581 64.901 63.200 0.199 0.000 1.017 121 S HN 0.686 nan 8.310 nan 0.000 0.487 122 I N 3.088 123.445 120.570 -0.355 0.000 2.607 122 I HA 0.723 4.894 4.170 0.001 0.000 0.305 122 I C -1.811 173.927 176.117 -0.631 0.000 0.995 122 I CA -1.044 60.110 61.300 -0.243 0.000 1.148 122 I CB 0.997 38.991 38.000 -0.009 0.000 1.323 122 I HN 0.530 nan 8.210 nan 0.000 0.461 123 F N 6.413 126.273 119.950 -0.148 0.000 2.561 123 F HA 0.545 5.073 4.527 0.001 0.000 0.313 123 F C -2.352 173.232 175.800 -0.360 0.000 1.126 123 F CA -2.066 55.782 58.000 -0.254 0.000 0.918 123 F CB 1.588 40.462 39.000 -0.209 0.000 1.199 123 F HN 0.236 nan 8.300 nan 0.000 0.444 124 P HA 0.318 nan 4.420 nan 0.000 0.278 124 P C -2.761 174.356 177.300 -0.305 0.000 1.258 124 P CA -1.861 60.886 63.100 -0.588 0.000 0.811 124 P CB 0.553 31.712 31.700 -0.903 0.000 1.063 125 P HA -0.020 nan 4.420 nan 0.000 0.264 125 P C 0.350 177.540 177.300 -0.183 0.000 1.179 125 P CA 0.640 63.541 63.100 -0.332 0.000 0.763 125 P CB 0.124 31.489 31.700 -0.558 0.000 0.806 126 S N 1.529 117.149 115.700 -0.133 0.000 2.580 126 S HA 0.128 4.599 4.470 0.001 0.000 0.274 126 S C 1.610 176.176 174.600 -0.056 0.000 1.329 126 S CA 0.108 58.260 58.200 -0.079 0.000 1.036 126 S CB 0.184 63.343 63.200 -0.070 0.000 0.919 126 S HN 0.501 nan 8.310 nan 0.000 0.515 127 S N 3.343 119.025 115.700 -0.029 0.000 2.370 127 S HA -0.172 4.298 4.470 0.001 0.000 0.226 127 S C 1.358 175.949 174.600 -0.014 0.000 1.033 127 S CA 1.495 59.689 58.200 -0.010 0.000 1.011 127 S CB -0.793 62.407 63.200 -0.000 0.000 0.852 127 S HN 0.870 nan 8.310 nan 0.000 0.457 128 E N 1.149 121.336 120.200 -0.022 0.000 2.153 128 E HA -0.209 4.141 4.350 0.001 0.000 0.194 128 E C 2.323 178.906 176.600 -0.028 0.000 0.988 128 E CA 1.232 57.620 56.400 -0.022 0.000 0.811 128 E CB -0.220 29.466 29.700 -0.024 0.000 0.746 128 E HN 0.795 nan 8.360 nan 0.000 0.466 129 Q N 0.854 120.628 119.800 -0.043 0.000 2.137 129 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 129 Q C 2.192 178.165 176.000 -0.045 0.000 0.960 129 Q CA 0.637 56.407 55.803 -0.054 0.000 0.847 129 Q CB 0.113 28.800 28.738 -0.084 0.000 0.915 129 Q HN 0.283 nan 8.270 nan 0.000 0.448 130 L N 0.821 122.022 121.223 -0.037 0.000 2.093 130 L HA -0.127 4.214 4.340 0.001 0.000 0.208 130 L C 2.618 179.492 176.870 0.006 0.000 1.085 130 L CA 1.601 56.436 54.840 -0.008 0.000 0.755 130 L CB -0.712 41.362 42.059 0.025 0.000 0.904 130 L HN 0.432 nan 8.230 nan 0.000 0.435 131 T N -3.733 110.821 114.554 0.001 0.000 3.025 131 T HA -0.121 4.230 4.350 0.001 0.000 0.270 131 T C 1.658 176.358 174.700 0.000 0.000 1.126 131 T CA 1.158 63.260 62.100 0.004 0.000 1.105 131 T CB -0.333 68.535 68.868 0.001 0.000 0.884 131 T HN 0.434 nan 8.240 nan 0.000 0.522 132 S N -0.560 115.136 115.700 -0.007 0.000 2.540 132 S HA 0.550 5.021 4.470 0.001 0.000 0.218 132 S C 1.828 176.424 174.600 -0.007 0.000 0.977 132 S CA 0.274 58.468 58.200 -0.009 0.000 0.918 132 S CB -0.083 63.108 63.200 -0.016 0.000 0.806 132 S HN 1.066 nan 8.310 nan 0.000 0.496 133 G N 0.569 109.369 108.800 -0.002 0.000 2.234 133 G HA2 -0.130 3.831 3.960 0.001 0.000 0.235 133 G HA3 -0.130 3.831 3.960 0.001 0.000 0.235 133 G C 0.544 175.441 174.900 -0.005 0.000 0.997 133 G CA -0.178 44.924 45.100 0.005 0.000 0.623 133 G HN 1.082 nan 8.290 nan 0.000 0.514 134 G N -0.334 108.451 108.800 -0.026 0.000 2.599 134 G HA2 0.700 4.660 3.960 0.001 0.000 0.264 134 G HA3 0.700 4.660 3.960 0.001 0.000 0.264 134 G C 0.070 174.921 174.900 -0.083 0.000 1.200 134 G CA 0.520 45.590 45.100 -0.051 0.000 0.896 134 G HN 1.826 nan 8.290 nan 0.000 0.536 135 A N 0.138 122.878 122.820 -0.133 0.000 2.562 135 A HA 0.585 4.905 4.320 0.001 0.000 0.297 135 A C -0.239 177.168 177.584 -0.294 0.000 1.100 135 A CA 0.035 51.917 52.037 -0.258 0.000 0.914 135 A CB 0.420 19.277 19.000 -0.238 0.000 1.490 135 A HN 1.781 nan 8.150 nan 0.000 0.391 136 S N 0.840 116.363 115.700 -0.294 0.000 2.502 136 S HA 0.768 5.239 4.470 0.001 0.000 0.304 136 S C -0.635 173.798 174.600 -0.278 0.000 1.097 136 S CA -0.706 57.335 58.200 -0.265 0.000 1.045 136 S CB 1.699 64.787 63.200 -0.186 0.000 1.019 136 S HN 1.771 nan 8.310 nan 0.000 0.481 137 V N 3.973 123.724 119.914 -0.270 0.000 2.435 137 V HA 0.748 4.869 4.120 0.001 0.000 0.290 137 V C -0.887 175.214 176.094 0.011 0.000 1.030 137 V CA -0.372 61.855 62.300 -0.121 0.000 0.881 137 V CB 1.298 33.111 31.823 -0.017 0.000 0.983 137 V HN 0.917 nan 8.190 nan 0.000 0.445 138 V N 5.974 125.934 119.914 0.076 0.000 2.680 138 V HA 0.692 4.813 4.120 0.001 0.000 0.309 138 V C -0.313 175.822 176.094 0.068 0.000 1.052 138 V CA -0.489 61.827 62.300 0.027 0.000 0.908 138 V CB 1.740 33.428 31.823 -0.224 0.000 1.001 138 V HN 1.178 nan 8.190 nan 0.000 0.431 139 c N 2.290 120.860 118.600 -0.050 0.000 2.811 139 c HA 0.786 5.356 4.570 0.001 0.000 0.352 139 c C -1.120 172.888 174.090 -0.137 0.000 1.098 139 c CA -0.960 55.310 56.329 -0.098 0.000 1.295 139 c CB 0.186 42.663 42.510 -0.055 0.000 1.758 139 c HN 0.534 nan 8.230 nan 0.000 0.488 140 F N 2.527 122.587 119.950 0.183 0.000 2.404 140 F HA 0.731 5.259 4.527 0.001 0.000 0.339 140 F C 0.048 175.899 175.800 0.084 0.000 1.105 140 F CA -1.309 56.766 58.000 0.125 0.000 1.087 140 F CB 1.383 40.474 39.000 0.151 0.000 1.143 140 F HN 0.362 nan 8.300 nan 0.000 0.491 141 L N 3.893 125.284 121.223 0.280 0.000 2.356 141 L HA 0.345 4.686 4.340 0.001 0.000 0.264 141 L C -0.383 176.701 176.870 0.356 0.000 1.029 141 L CA -0.359 54.577 54.840 0.159 0.000 0.897 141 L CB 0.232 42.249 42.059 -0.071 0.000 1.256 141 L HN 0.547 nan 8.230 nan 0.000 0.444 142 N N 1.747 120.639 118.700 0.320 0.000 2.489 142 N HA 0.330 5.071 4.740 0.001 0.000 0.284 142 N C -0.333 175.363 175.510 0.311 0.000 1.158 142 N CA -0.919 52.308 53.050 0.295 0.000 0.965 142 N CB 0.616 39.197 38.487 0.156 0.000 1.195 142 N HN 0.401 nan 8.380 nan 0.000 0.506 143 N N 0.336 119.147 118.700 0.186 0.000 2.686 143 N HA -0.208 4.533 4.740 0.001 0.000 0.261 143 N C -1.460 174.186 175.510 0.227 0.000 1.001 143 N CA 0.788 53.908 53.050 0.117 0.000 0.764 143 N CB -1.374 37.168 38.487 0.091 0.000 0.898 143 N HN 0.384 nan 8.380 nan 0.000 0.544 144 F N -2.016 118.040 119.950 0.176 0.000 2.557 144 F HA 0.856 5.383 4.527 0.001 0.000 0.336 144 F C -0.235 175.800 175.800 0.392 0.000 1.058 144 F CA -1.545 56.578 58.000 0.205 0.000 0.988 144 F CB 1.323 40.322 39.000 -0.003 0.000 1.275 144 F HN 0.031 nan 8.300 nan 0.000 0.488 145 Y N 1.001 121.597 120.300 0.494 0.000 2.474 145 Y HA 0.491 5.041 4.550 0.001 0.000 0.326 145 Y C -3.006 173.159 175.900 0.442 0.000 1.160 145 Y CA -2.272 56.071 58.100 0.405 0.000 1.056 145 Y CB 2.206 40.813 38.460 0.246 0.000 1.330 145 Y HN 0.423 nan 8.280 nan 0.000 0.447 146 P HA 0.043 nan 4.420 nan 0.000 0.285 146 P C 0.063 177.247 177.300 -0.195 0.000 1.282 146 P CA 0.040 62.679 63.100 -0.768 0.000 0.778 146 P CB 0.660 32.053 31.700 -0.512 0.000 1.222 147 K N -0.433 119.650 120.400 -0.528 0.000 2.365 147 K HA 0.006 4.327 4.320 0.001 0.000 0.197 147 K C -0.530 176.028 176.600 -0.070 0.000 1.042 147 K CA 1.123 57.049 56.287 -0.602 0.000 0.987 147 K CB -0.935 30.728 32.500 -1.395 0.000 0.779 147 K HN 0.237 nan 8.250 nan 0.000 0.484 148 D N 1.578 121.940 120.400 -0.063 0.000 2.371 148 D HA 0.308 4.949 4.640 0.001 0.000 0.256 148 D C -0.463 175.914 176.300 0.128 0.000 1.193 148 D CA 0.336 54.333 54.000 -0.006 0.000 0.881 148 D CB 0.660 41.431 40.800 -0.048 0.000 1.143 148 D HN 0.243 nan 8.370 nan 0.000 0.473 149 I N 1.605 122.213 120.570 0.064 0.000 3.149 149 I HA 0.384 4.554 4.170 0.001 0.000 0.310 149 I C -1.818 174.314 176.117 0.026 0.000 1.343 149 I CA -0.947 60.342 61.300 -0.018 0.000 0.955 149 I CB 2.015 39.776 38.000 -0.399 0.000 1.309 149 I HN 0.453 nan 8.210 nan 0.000 0.478 150 N N 3.139 121.832 118.700 -0.012 0.000 2.406 150 N HA 0.530 5.271 4.740 0.001 0.000 0.283 150 N C -1.837 173.662 175.510 -0.017 0.000 1.074 150 N CA -0.628 52.443 53.050 0.035 0.000 0.916 150 N CB 2.140 40.650 38.487 0.038 0.000 1.639 150 N HN 0.339 nan 8.380 nan 0.000 0.485 151 V N 0.836 120.753 119.914 0.005 0.000 2.667 151 V HA 0.692 4.812 4.120 0.001 0.000 0.308 151 V C -0.820 175.245 176.094 -0.048 0.000 1.048 151 V CA -0.558 61.696 62.300 -0.078 0.000 0.928 151 V CB 1.611 33.367 31.823 -0.110 0.000 1.004 151 V HN 0.874 nan 8.190 nan 0.000 0.444 152 K N 4.829 125.146 120.400 -0.139 0.000 2.468 152 K HA 0.456 4.777 4.320 0.001 0.000 0.252 152 K C -2.016 174.492 176.600 -0.153 0.000 0.932 152 K CA -0.645 55.611 56.287 -0.052 0.000 0.794 152 K CB 1.649 34.138 32.500 -0.019 0.000 1.241 152 K HN 0.695 nan 8.250 nan 0.000 0.428 153 W N 2.857 124.161 121.300 0.007 0.000 2.496 153 W HA 0.457 5.117 4.660 0.001 0.000 0.327 153 W C -0.394 176.118 176.519 -0.012 0.000 1.086 153 W CA -0.477 56.873 57.345 0.008 0.000 1.222 153 W CB 1.555 31.029 29.460 0.024 0.000 1.304 153 W HN 0.254 nan 8.180 nan 0.000 0.547 154 K N 3.989 124.518 120.400 0.215 0.000 2.578 154 K HA 0.443 4.764 4.320 0.001 0.000 0.250 154 K C -1.118 175.487 176.600 0.009 0.000 0.955 154 K CA -0.659 55.674 56.287 0.078 0.000 0.825 154 K CB 1.727 34.232 32.500 0.009 0.000 1.151 154 K HN 0.356 nan 8.250 nan 0.000 0.432 155 I N 3.236 123.764 120.570 -0.071 0.000 2.307 155 I HA 0.098 4.269 4.170 0.001 0.000 0.289 155 I C -0.226 175.779 176.117 -0.187 0.000 1.021 155 I CA -0.222 60.902 61.300 -0.292 0.000 1.224 155 I CB 0.909 38.683 38.000 -0.375 0.000 1.376 155 I HN 0.698 nan 8.210 nan 0.000 0.470 156 D N 5.608 125.877 120.400 -0.218 0.000 2.746 156 D HA -0.183 4.457 4.640 0.001 0.000 0.236 156 D C 1.133 177.390 176.300 -0.072 0.000 1.129 156 D CA 1.324 55.251 54.000 -0.121 0.000 0.691 156 D CB -0.734 40.029 40.800 -0.063 0.000 1.077 156 D HN 1.136 nan 8.370 nan 0.000 0.432 157 G N -0.728 108.030 108.800 -0.070 0.000 2.267 157 G HA2 -0.333 3.628 3.960 0.001 0.000 0.257 157 G HA3 -0.333 3.628 3.960 0.001 0.000 0.257 157 G C 0.372 175.256 174.900 -0.026 0.000 0.998 157 G CA 0.825 45.899 45.100 -0.043 0.000 0.620 157 G HN 0.838 nan 8.290 nan 0.000 0.529 158 S N 0.582 116.268 115.700 -0.023 0.000 2.585 158 S HA 0.544 5.015 4.470 0.001 0.000 0.277 158 S C 0.158 174.762 174.600 0.007 0.000 1.241 158 S CA -0.302 57.895 58.200 -0.005 0.000 1.041 158 S CB 0.927 64.129 63.200 0.003 0.000 0.987 158 S HN 0.342 nan 8.310 nan 0.000 0.512 159 E N 2.163 122.376 120.200 0.021 0.000 2.223 159 E HA 0.170 4.521 4.350 0.001 0.000 0.282 159 E C -0.489 176.142 176.600 0.053 0.000 1.046 159 E CA -0.283 56.146 56.400 0.049 0.000 0.857 159 E CB 0.642 30.370 29.700 0.046 0.000 1.055 159 E HN 0.260 nan 8.360 nan 0.000 0.409 160 R N 2.983 123.534 120.500 0.085 0.000 2.346 160 R HA 0.031 4.372 4.340 0.001 0.000 0.309 160 R C 0.545 176.892 176.300 0.077 0.000 1.119 160 R CA 0.097 56.227 56.100 0.050 0.000 1.112 160 R CB 0.153 30.462 30.300 0.013 0.000 1.132 160 R HN 0.555 nan 8.270 nan 0.000 0.538 161 Q N 2.345 122.180 119.800 0.058 0.000 2.302 161 Q HA 0.047 4.388 4.340 0.001 0.000 0.202 161 Q C -0.220 175.796 176.000 0.026 0.000 0.936 161 Q CA 0.382 56.227 55.803 0.069 0.000 0.886 161 Q CB 0.293 29.069 28.738 0.064 0.000 0.986 161 Q HN 0.488 nan 8.270 nan 0.000 0.487 162 N N -0.696 118.004 118.700 -0.001 0.000 2.530 162 N HA 0.222 4.963 4.740 0.001 0.000 0.273 162 N C 0.146 175.619 175.510 -0.060 0.000 1.173 162 N CA 1.470 54.509 53.050 -0.019 0.000 0.967 162 N CB 0.953 39.431 38.487 -0.015 0.000 1.109 162 N HN 0.344 nan 8.380 nan 0.000 0.453 163 G N 0.830 109.593 108.800 -0.062 0.000 2.157 163 G HA2 -0.221 3.740 3.960 0.001 0.000 0.248 163 G HA3 -0.221 3.740 3.960 0.001 0.000 0.248 163 G C -0.161 174.647 174.900 -0.153 0.000 0.979 163 G CA 0.349 45.389 45.100 -0.099 0.000 0.650 163 G HN 0.673 nan 8.290 nan 0.000 0.529 164 V N 1.091 120.926 119.914 -0.132 0.000 2.472 164 V HA 0.807 4.928 4.120 0.001 0.000 0.290 164 V C 0.157 176.220 176.094 -0.051 0.000 1.037 164 V CA -0.839 61.367 62.300 -0.156 0.000 0.908 164 V CB 1.459 33.219 31.823 -0.106 0.000 0.985 164 V HN 0.309 nan 8.190 nan 0.000 0.454 165 L N 6.664 127.854 121.223 -0.055 0.000 2.362 165 L HA 0.656 4.997 4.340 0.001 0.000 0.275 165 L C -0.571 176.263 176.870 -0.060 0.000 0.998 165 L CA -0.649 54.171 54.840 -0.033 0.000 0.820 165 L CB 2.167 44.201 42.059 -0.042 0.000 1.270 165 L HN 0.599 nan 8.230 nan 0.000 0.415 166 N N 1.284 119.901 118.700 -0.139 0.000 2.269 166 N HA 0.476 5.216 4.740 0.001 0.000 0.304 166 N C -1.248 173.880 175.510 -0.637 0.000 1.072 166 N CA -0.441 52.349 53.050 -0.433 0.000 0.802 166 N CB 2.429 40.556 38.487 -0.599 0.000 1.348 166 N HN 0.394 nan 8.380 nan 0.000 0.484 167 S N 1.209 116.491 115.700 -0.697 0.000 2.614 167 S HA 0.575 5.045 4.470 0.001 0.000 0.288 167 S C -1.604 172.779 174.600 -0.361 0.000 1.137 167 S CA -0.746 57.229 58.200 -0.376 0.000 0.992 167 S CB 0.643 63.787 63.200 -0.094 0.000 1.026 167 S HN 0.401 nan 8.310 nan 0.000 0.486 168 W N 3.270 124.653 121.300 0.140 0.000 2.606 168 W HA 0.384 5.045 4.660 0.002 0.000 0.332 168 W C 0.582 177.183 176.519 0.136 0.000 1.052 168 W CA -0.839 56.603 57.345 0.162 0.000 1.223 168 W CB 1.603 31.161 29.460 0.164 0.000 1.383 168 W HN 0.721 nan 8.180 nan 0.000 0.524 169 T N -1.391 113.369 114.554 0.342 0.000 2.862 169 T HA 0.271 4.622 4.350 0.001 0.000 0.276 169 T C -0.018 174.834 174.700 0.254 0.000 0.974 169 T CA -0.628 61.602 62.100 0.218 0.000 0.966 169 T CB 1.688 70.625 68.868 0.114 0.000 1.072 169 T HN 0.172 nan 8.240 nan 0.000 0.538 170 D N 0.177 120.675 120.400 0.163 0.000 2.423 170 D HA 0.166 4.806 4.640 0.001 0.000 0.255 170 D C 0.224 176.529 176.300 0.007 0.000 1.174 170 D CA -0.413 53.687 54.000 0.165 0.000 1.008 170 D CB 0.624 41.491 40.800 0.111 0.000 1.101 170 D HN 0.668 nan 8.370 nan 0.000 0.516 171 Q N 0.756 120.488 119.800 -0.114 0.000 2.263 171 Q HA -0.051 4.290 4.340 0.001 0.000 0.289 171 Q C -0.660 175.174 176.000 -0.277 0.000 1.061 171 Q CA 0.101 55.578 55.803 -0.544 0.000 0.927 171 Q CB 0.405 28.896 28.738 -0.410 0.000 1.154 171 Q HN 0.249 nan 8.270 nan 0.000 0.378 172 D N 1.469 121.685 120.400 -0.306 0.000 2.493 172 D HA -0.077 4.564 4.640 0.001 0.000 0.240 172 D C 0.668 176.898 176.300 -0.116 0.000 1.142 172 D CA 0.505 54.406 54.000 -0.164 0.000 0.872 172 D CB 0.872 41.581 40.800 -0.151 0.000 1.173 172 D HN 0.526 nan 8.370 nan 0.000 0.467 173 S N 2.687 118.347 115.700 -0.067 0.000 2.515 173 S HA -0.052 4.419 4.470 0.001 0.000 0.231 173 S C 1.289 175.868 174.600 -0.034 0.000 0.987 173 S CA 0.808 58.986 58.200 -0.036 0.000 0.936 173 S CB -0.046 63.145 63.200 -0.015 0.000 0.766 173 S HN 0.363 nan 8.310 nan 0.000 0.528 174 K N 0.516 120.887 120.400 -0.048 0.000 2.312 174 K HA 0.238 4.558 4.320 0.001 0.000 0.206 174 K C 1.230 177.798 176.600 -0.053 0.000 1.121 174 K CA 0.689 56.952 56.287 -0.041 0.000 0.923 174 K CB -0.811 31.670 32.500 -0.033 0.000 1.162 174 K HN 0.245 nan 8.250 nan 0.000 0.478 175 D N 0.615 120.974 120.400 -0.069 0.000 2.379 175 D HA 0.057 4.698 4.640 0.001 0.000 0.208 175 D C -0.339 175.890 176.300 -0.118 0.000 1.065 175 D CA 0.156 54.111 54.000 -0.076 0.000 0.848 175 D CB 0.375 41.141 40.800 -0.057 0.000 0.949 175 D HN -0.006 nan 8.370 nan 0.000 0.509 176 S N -0.667 114.945 115.700 -0.146 0.000 3.382 176 S HA -0.183 4.287 4.470 0.001 0.000 0.293 176 S C 0.635 175.074 174.600 -0.268 0.000 1.262 176 S CA 1.072 59.149 58.200 -0.205 0.000 0.969 176 S CB -2.319 60.763 63.200 -0.196 0.000 1.136 176 S HN 0.678 nan 8.310 nan 0.000 0.635 177 T N -1.488 112.924 114.554 -0.236 0.000 2.884 177 T HA 0.757 5.107 4.350 0.001 0.000 0.277 177 T C -0.287 174.136 174.700 -0.462 0.000 0.976 177 T CA -0.576 61.411 62.100 -0.188 0.000 0.956 177 T CB 0.983 69.817 68.868 -0.058 0.000 1.113 177 T HN 0.163 nan 8.240 nan 0.000 0.554 178 Y N -0.897 119.206 120.300 -0.329 0.000 2.562 178 Y HA 0.686 5.237 4.550 0.001 0.000 0.343 178 Y C 0.460 175.931 175.900 -0.714 0.000 1.025 178 Y CA -0.744 57.040 58.100 -0.526 0.000 1.082 178 Y CB 2.715 40.742 38.460 -0.723 0.000 1.264 178 Y HN 0.811 nan 8.280 nan 0.000 0.478 179 S N 2.121 117.760 115.700 -0.102 0.000 2.618 179 S HA 0.841 5.312 4.470 0.001 0.000 0.277 179 S C -1.190 173.641 174.600 0.386 0.000 1.138 179 S CA -0.935 57.389 58.200 0.207 0.000 0.844 179 S CB 2.053 65.315 63.200 0.104 0.000 1.127 179 S HN 0.639 nan 8.310 nan 0.000 0.474 180 M N -0.065 119.777 119.600 0.403 0.000 2.732 180 M HA 0.770 5.250 4.480 0.001 0.000 0.272 180 M C -1.549 174.843 176.300 0.152 0.000 1.203 180 M CA -0.679 54.723 55.300 0.171 0.000 0.841 180 M CB 1.949 34.573 32.600 0.040 0.000 1.685 180 M HN 0.553 nan 8.290 nan 0.000 0.492 181 S N 0.455 116.174 115.700 0.031 0.000 2.536 181 S HA 0.869 5.339 4.470 0.001 0.000 0.287 181 S C -1.114 173.485 174.600 -0.002 0.000 1.101 181 S CA -0.633 57.667 58.200 0.167 0.000 0.950 181 S CB 1.989 65.389 63.200 0.334 0.000 1.056 181 S HN 0.756 nan 8.310 nan 0.000 0.481 182 S N 1.589 117.340 115.700 0.085 0.000 2.519 182 S HA 0.716 5.187 4.470 0.001 0.000 0.309 182 S C -0.934 173.839 174.600 0.287 0.000 1.100 182 S CA -0.628 57.692 58.200 0.199 0.000 1.059 182 S CB 1.623 65.027 63.200 0.341 0.000 1.008 182 S HN 0.798 nan 8.310 nan 0.000 0.478 183 T N 4.093 118.713 114.554 0.110 0.000 2.864 183 T HA 0.296 4.646 4.350 0.001 0.000 0.299 183 T C -0.898 173.636 174.700 -0.277 0.000 1.011 183 T CA -0.466 61.602 62.100 -0.052 0.000 0.975 183 T CB 0.727 69.555 68.868 -0.067 0.000 0.962 183 T HN 0.408 nan 8.240 nan 0.000 0.448 184 L N 4.707 125.556 121.223 -0.623 0.000 2.261 184 L HA 0.476 4.817 4.340 0.001 0.000 0.289 184 L C -0.462 176.157 176.870 -0.418 0.000 1.059 184 L CA 0.147 54.543 54.840 -0.741 0.000 0.816 184 L CB 0.220 41.486 42.059 -1.322 0.000 1.191 184 L HN 0.572 nan 8.230 nan 0.000 0.431 185 T N 7.023 121.411 114.554 -0.277 0.000 2.771 185 T HA 0.689 5.040 4.350 0.001 0.000 0.281 185 T C -0.219 174.392 174.700 -0.148 0.000 0.982 185 T CA -0.364 61.621 62.100 -0.193 0.000 0.978 185 T CB 1.343 70.128 68.868 -0.138 0.000 0.930 185 T HN 0.538 nan 8.240 nan 0.000 0.447 186 L N 0.150 121.297 121.223 -0.126 0.000 2.630 186 L HA 0.827 5.168 4.340 0.001 0.000 0.258 186 L C 0.216 177.062 176.870 -0.041 0.000 1.072 186 L CA -1.263 53.536 54.840 -0.068 0.000 0.885 186 L CB 0.201 42.236 42.059 -0.040 0.000 1.502 186 L HN 0.560 nan 8.230 nan 0.000 0.406 187 T N -2.891 111.663 114.554 -0.001 0.000 2.899 187 T HA 0.246 4.597 4.350 0.001 0.000 0.295 187 T C 0.835 175.576 174.700 0.068 0.000 1.033 187 T CA 0.047 62.158 62.100 0.019 0.000 1.084 187 T CB 0.855 69.739 68.868 0.027 0.000 0.979 187 T HN 0.935 nan 8.240 nan 0.000 0.532 188 K N 0.876 121.318 120.400 0.069 0.000 2.211 188 K HA -0.183 4.137 4.320 0.001 0.000 0.204 188 K C 1.284 177.986 176.600 0.171 0.000 1.047 188 K CA 1.639 58.011 56.287 0.141 0.000 0.935 188 K CB -0.177 32.382 32.500 0.098 0.000 0.728 188 K HN 0.648 nan 8.250 nan 0.000 0.452 189 D N 0.623 121.089 120.400 0.110 0.000 2.097 189 D HA -0.170 4.471 4.640 0.001 0.000 0.197 189 D C 1.837 178.213 176.300 0.126 0.000 0.984 189 D CA 1.170 55.228 54.000 0.097 0.000 0.826 189 D CB -0.043 40.796 40.800 0.066 0.000 0.973 189 D HN 0.302 nan 8.370 nan 0.000 0.460 190 E N 0.161 120.438 120.200 0.128 0.000 2.153 190 E HA -0.201 4.149 4.350 0.001 0.000 0.194 190 E C 1.990 178.721 176.600 0.219 0.000 0.988 190 E CA 0.733 57.215 56.400 0.138 0.000 0.811 190 E CB -0.400 29.341 29.700 0.068 0.000 0.746 190 E HN 0.320 nan 8.360 nan 0.000 0.466 191 Y N 1.206 121.569 120.300 0.105 0.000 2.200 191 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 191 Y C 1.790 177.835 175.900 0.242 0.000 1.137 191 Y CA 1.799 59.998 58.100 0.165 0.000 1.163 191 Y CB -0.088 38.395 38.460 0.038 0.000 0.988 191 Y HN 0.011 nan 8.280 nan 0.000 0.518 192 E N 0.994 121.208 120.200 0.023 0.000 2.051 192 E HA -0.213 4.137 4.350 0.001 0.000 0.192 192 E C 1.996 178.590 176.600 -0.011 0.000 0.991 192 E CA 1.682 58.035 56.400 -0.078 0.000 0.799 192 E CB -0.617 29.091 29.700 0.013 0.000 0.748 192 E HN 0.692 nan 8.360 nan 0.000 0.449 193 R N 0.788 121.345 120.500 0.094 0.000 2.395 193 R HA -0.019 4.322 4.340 0.001 0.000 0.202 193 R C -0.121 176.111 176.300 -0.112 0.000 1.088 193 R CA 0.592 56.714 56.100 0.036 0.000 1.090 193 R CB -0.436 29.910 30.300 0.077 0.000 0.876 193 R HN 0.173 nan 8.270 nan 0.000 0.477 194 H N -0.264 118.773 119.070 -0.054 0.000 2.990 194 H HA 0.450 5.006 4.556 0.001 0.000 0.343 194 H C -1.174 174.116 175.328 -0.064 0.000 1.270 194 H CA -1.031 54.966 56.048 -0.084 0.000 1.118 194 H CB 1.673 31.360 29.762 -0.125 0.000 1.861 194 H HN 0.290 nan 8.280 nan 0.000 0.544 195 N N -0.993 117.717 118.700 0.018 0.000 2.555 195 N HA 0.468 5.208 4.740 0.001 0.000 0.265 195 N C -0.878 174.587 175.510 -0.075 0.000 1.135 195 N CA -0.355 52.729 53.050 0.056 0.000 0.925 195 N CB 1.912 40.407 38.487 0.014 0.000 1.662 195 N HN 1.001 nan 8.380 nan 0.000 0.489 196 G N 0.324 109.099 108.800 -0.041 0.000 2.858 196 G HA2 -0.104 3.857 3.960 0.001 0.000 0.266 196 G HA3 -0.104 3.857 3.960 0.001 0.000 0.266 196 G C -1.672 173.028 174.900 -0.333 0.000 1.023 196 G CA -0.701 44.290 45.100 -0.181 0.000 1.172 196 G HN 0.529 nan 8.290 nan 0.000 0.523 197 Y N 0.447 120.387 120.300 -0.599 0.000 2.360 197 Y HA 0.712 5.263 4.550 0.001 0.000 0.337 197 Y C 1.048 176.818 175.900 -0.217 0.000 1.039 197 Y CA -0.622 57.273 58.100 -0.342 0.000 1.109 197 Y CB 2.296 40.570 38.460 -0.310 0.000 1.201 197 Y HN 0.339 nan 8.280 nan 0.000 0.458 198 T N 2.271 116.872 114.554 0.078 0.000 2.792 198 T HA 0.264 4.614 4.350 0.001 0.000 0.280 198 T C -1.127 173.462 174.700 -0.185 0.000 0.990 198 T CA -0.534 61.550 62.100 -0.026 0.000 0.960 198 T CB 0.656 69.490 68.868 -0.056 0.000 0.939 198 T HN 0.764 nan 8.240 nan 0.000 0.439 199 c N 4.799 123.173 118.600 -0.377 0.000 2.239 199 c HA 0.534 5.105 4.570 0.001 0.000 0.323 199 c C 0.268 174.089 174.090 -0.449 0.000 1.205 199 c CA -0.604 55.246 56.329 -0.797 0.000 1.584 199 c CB -1.281 40.789 42.510 -0.735 0.000 2.201 199 c HN 0.999 nan 8.230 nan 0.000 0.475 200 E N 4.061 124.012 120.200 -0.414 0.000 2.156 200 E HA 0.648 4.999 4.350 0.001 0.000 0.279 200 E C -0.656 175.815 176.600 -0.214 0.000 0.965 200 E CA -0.299 55.959 56.400 -0.237 0.000 0.789 200 E CB 1.396 31.002 29.700 -0.157 0.000 1.098 200 E HN 0.854 nan 8.360 nan 0.000 0.397 201 A N 3.913 126.636 122.820 -0.162 0.000 2.323 201 A HA 0.383 4.704 4.320 0.001 0.000 0.305 201 A C -0.677 176.851 177.584 -0.094 0.000 1.275 201 A CA -0.648 51.299 52.037 -0.150 0.000 0.804 201 A CB 1.336 20.229 19.000 -0.179 0.000 1.152 201 A HN 0.550 nan 8.150 nan 0.000 0.487 202 T N 3.062 117.576 114.554 -0.067 0.000 2.853 202 T HA 0.299 4.650 4.350 0.001 0.000 0.317 202 T C 0.086 174.805 174.700 0.033 0.000 1.059 202 T CA 0.121 62.211 62.100 -0.016 0.000 0.954 202 T CB -0.228 68.632 68.868 -0.012 0.000 0.994 202 T HN 0.766 nan 8.240 nan 0.000 0.479 203 H N 1.987 121.012 119.070 -0.074 0.000 2.497 203 H HA 0.354 4.911 4.556 0.001 0.000 0.331 203 H C 0.740 176.047 175.328 -0.035 0.000 1.457 203 H CA -0.932 55.076 56.048 -0.067 0.000 1.459 203 H CB 0.820 30.548 29.762 -0.056 0.000 1.728 203 H HN 0.220 nan 8.280 nan 0.000 0.691 204 K N 0.154 120.453 120.400 -0.168 0.000 2.358 204 K HA 0.032 4.353 4.320 0.001 0.000 0.200 204 K C 1.652 178.097 176.600 -0.259 0.000 1.030 204 K CA 0.562 56.738 56.287 -0.185 0.000 1.097 204 K CB 0.535 32.948 32.500 -0.145 0.000 0.862 204 K HN 0.671 nan 8.250 nan 0.000 0.534 205 T N -0.928 113.371 114.554 -0.425 0.000 2.698 205 T HA -0.046 4.305 4.350 0.001 0.000 0.260 205 T C 1.446 176.093 174.700 -0.088 0.000 1.044 205 T CA 0.759 62.717 62.100 -0.237 0.000 1.149 205 T CB -0.213 68.536 68.868 -0.200 0.000 0.864 205 T HN 0.146 nan 8.240 nan 0.000 0.419 206 S N 0.104 115.779 115.700 -0.041 0.000 2.767 206 S HA 0.526 4.997 4.470 0.001 0.000 0.300 206 S C 0.488 175.083 174.600 -0.008 0.000 1.123 206 S CA -0.578 57.618 58.200 -0.007 0.000 0.992 206 S CB 1.488 64.700 63.200 0.020 0.000 1.138 206 S HN 0.259 nan 8.310 nan 0.000 0.550 207 T N 0.536 115.088 114.554 -0.003 0.000 3.054 207 T HA 0.279 4.630 4.350 0.001 0.000 0.255 207 T C 0.509 175.209 174.700 -0.001 0.000 1.035 207 T CA 0.028 62.125 62.100 -0.005 0.000 0.941 207 T CB 0.158 69.023 68.868 -0.006 0.000 1.026 207 T HN 0.562 nan 8.240 nan 0.000 0.533 208 S N 3.264 118.967 115.700 0.004 0.000 2.665 208 S HA 0.375 4.846 4.470 0.001 0.000 0.230 208 S C -2.745 171.857 174.600 0.003 0.000 1.326 208 S CA -1.664 56.538 58.200 0.003 0.000 1.055 208 S CB -0.200 63.003 63.200 0.005 0.000 1.178 208 S HN 0.017 nan 8.310 nan 0.000 0.489 209 P HA 0.030 nan 4.420 nan 0.000 0.255 209 P C -0.474 176.812 177.300 -0.023 0.000 1.173 209 P CA 0.300 63.392 63.100 -0.013 0.000 0.780 209 P CB -0.033 31.653 31.700 -0.023 0.000 0.758 210 I N 4.388 124.944 120.570 -0.023 0.000 2.578 210 I HA 0.025 4.196 4.170 0.001 0.000 0.286 210 I C 0.718 176.800 176.117 -0.059 0.000 1.126 210 I CA -0.063 61.219 61.300 -0.030 0.000 1.380 210 I CB -0.001 37.987 38.000 -0.020 0.000 1.408 210 I HN 0.124 nan 8.210 nan 0.000 0.532 211 V N 4.590 124.470 119.914 -0.056 0.000 2.555 211 V HA 0.652 4.772 4.120 0.001 0.000 0.302 211 V C -0.504 175.550 176.094 -0.067 0.000 1.038 211 V CA -0.796 61.456 62.300 -0.080 0.000 0.887 211 V CB 1.915 33.696 31.823 -0.072 0.000 0.991 211 V HN 0.465 nan 8.190 nan 0.000 0.434 212 K N 2.904 123.252 120.400 -0.086 0.000 2.378 212 K HA 0.802 5.123 4.320 0.001 0.000 0.252 212 K C -0.825 175.759 176.600 -0.027 0.000 0.931 212 K CA -0.382 55.875 56.287 -0.051 0.000 0.794 212 K CB 2.172 34.638 32.500 -0.057 0.000 1.181 212 K HN 0.906 nan 8.250 nan 0.000 0.425 213 S N 1.208 116.923 115.700 0.025 0.000 2.685 213 S HA 0.805 5.276 4.470 0.001 0.000 0.282 213 S C -1.097 173.602 174.600 0.165 0.000 1.159 213 S CA -0.817 57.411 58.200 0.046 0.000 0.833 213 S CB 1.188 64.368 63.200 -0.032 0.000 1.151 213 S HN 0.555 nan 8.310 nan 0.000 0.485 214 F N 0.000 120.004 119.950 0.090 0.000 2.286 214 F HA 0.000 4.528 4.527 0.001 0.000 0.279 214 F CA 0.000 58.050 58.000 0.084 0.000 1.383 214 F CB 0.000 39.041 39.000 0.068 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574