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 2znj_1_A DATA FIRST_RESID 11 DATA SEQUENCE SSFWTKVQYQ RLKELNASGE QLEMGFSDAL SRDRAFQGIE HQLMSQGKRH DATA SEQUENCE LEQLRTVKHR PALLELEEKL AKALHQQGFV QVVTPTIITK SALAKMTIGE DATA SEQUENCE DHPLFSQVFW LDGKKCLRPM LAPNLYTLWR ELERLWDKPI RIFEIGTCYR DATA SEQUENCE KESQGAQHLN EFTMLNLTEL GTPLEERHQR LEDMARWVLE AAGIREFELV DATA SEQUENCE TESSVVYGDT VDVMKGDLEL ASGAMGPHFL DEKWEIFDPW VGLGFGLERL DATA SEQUENCE LMIREGTQHV QSMARSLSYL DGVRLNIN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.813 174.600 0.355 0.000 1.055 11 S CA 0.000 58.354 58.200 0.256 0.000 1.107 11 S CB 0.000 63.275 63.200 0.124 0.000 0.593 12 S N 1.493 117.362 115.700 0.282 0.000 2.475 12 S HA 0.769 5.239 4.470 0.000 0.000 0.281 12 S C -0.884 173.912 174.600 0.327 0.000 1.198 12 S CA -0.111 58.247 58.200 0.263 0.000 1.063 12 S CB 0.013 63.282 63.200 0.116 0.000 0.972 12 S HN 0.295 nan 8.310 nan 0.000 0.486 13 F N 2.311 122.243 119.950 -0.029 0.000 2.594 13 F HA 0.551 5.078 4.527 0.000 0.000 0.335 13 F C -0.059 175.717 175.800 -0.040 0.000 1.058 13 F CA -1.819 56.129 58.000 -0.086 0.000 0.981 13 F CB 0.483 39.462 39.000 -0.036 0.000 1.289 13 F HN 0.644 nan 8.300 nan 0.000 0.490 14 W N 1.190 122.665 121.300 0.291 0.000 2.571 14 W HA 0.083 4.743 4.660 0.000 0.000 0.334 14 W C 1.088 177.672 176.519 0.109 0.000 1.141 14 W CA 0.165 57.607 57.345 0.161 0.000 1.299 14 W CB 0.001 29.605 29.460 0.240 0.000 1.154 14 W HN 0.394 nan 8.180 nan 0.000 0.563 15 T N 1.779 116.510 114.554 0.295 0.000 2.793 15 T HA 0.055 4.406 4.350 0.000 0.000 0.299 15 T C 1.423 176.219 174.700 0.160 0.000 1.038 15 T CA -0.145 62.040 62.100 0.141 0.000 0.948 15 T CB 0.925 69.810 68.868 0.028 0.000 1.231 15 T HN 0.536 nan 8.240 nan 0.000 0.538 16 K N -0.204 120.256 120.400 0.100 0.000 1.964 16 K HA -0.088 4.232 4.320 0.000 0.000 0.218 16 K C 2.235 178.926 176.600 0.153 0.000 1.043 16 K CA 2.118 58.487 56.287 0.136 0.000 0.966 16 K CB -0.934 31.617 32.500 0.085 0.000 0.739 16 K HN 0.511 nan 8.250 nan 0.000 0.443 17 V N -0.202 119.746 119.914 0.057 0.000 2.428 17 V HA -0.328 3.792 4.120 0.000 0.000 0.255 17 V C 2.165 178.237 176.094 -0.036 0.000 1.080 17 V CA 2.100 64.408 62.300 0.014 0.000 1.083 17 V CB -1.078 30.728 31.823 -0.029 0.000 0.665 17 V HN 0.431 nan 8.190 nan 0.000 0.461 18 Q N -0.498 119.219 119.800 -0.137 0.000 2.079 18 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 18 Q C 2.197 178.177 176.000 -0.034 0.000 0.974 18 Q CA 2.016 57.633 55.803 -0.310 0.000 0.840 18 Q CB -0.375 28.020 28.738 -0.571 0.000 0.898 18 Q HN 0.894 nan 8.270 nan 0.000 0.430 19 Y N 1.080 121.366 120.300 -0.024 0.000 2.145 19 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 19 Y C 2.266 178.176 175.900 0.016 0.000 1.145 19 Y CA 1.875 59.981 58.100 0.010 0.000 1.148 19 Y CB -0.250 38.287 38.460 0.129 0.000 0.981 19 Y HN 0.033 nan 8.280 nan 0.000 0.507 20 Q N -0.058 119.590 119.800 -0.254 0.000 2.167 20 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 20 Q C 2.425 178.305 176.000 -0.200 0.000 0.970 20 Q CA 1.100 56.711 55.803 -0.320 0.000 0.855 20 Q CB -0.115 28.634 28.738 0.018 0.000 0.911 20 Q HN 0.299 nan 8.270 nan 0.000 0.438 21 R N 0.133 120.578 120.500 -0.093 0.000 2.062 21 R HA -0.064 4.276 4.340 0.000 0.000 0.226 21 R C 2.099 178.344 176.300 -0.092 0.000 1.125 21 R CA 0.768 56.846 56.100 -0.036 0.000 0.966 21 R CB -0.640 29.722 30.300 0.104 0.000 0.861 21 R HN 0.288 nan 8.270 nan 0.000 0.433 22 L N 1.880 123.028 121.223 -0.126 0.000 2.079 22 L HA -0.151 4.189 4.340 0.000 0.000 0.210 22 L C 2.490 179.254 176.870 -0.177 0.000 1.081 22 L CA 1.737 56.460 54.840 -0.195 0.000 0.752 22 L CB -0.672 41.209 42.059 -0.298 0.000 0.896 22 L HN 0.168 nan 8.230 nan 0.000 0.433 23 K N -0.166 120.082 120.400 -0.252 0.000 2.002 23 K HA -0.212 4.108 4.320 0.000 0.000 0.209 23 K C 1.884 178.437 176.600 -0.078 0.000 1.048 23 K CA 1.810 57.964 56.287 -0.222 0.000 0.930 23 K CB -0.070 32.172 32.500 -0.429 0.000 0.714 23 K HN 0.412 nan 8.250 nan 0.000 0.438 24 E N 0.623 120.797 120.200 -0.044 0.000 2.160 24 E HA -0.187 4.163 4.350 0.000 0.000 0.195 24 E C 1.673 178.337 176.600 0.106 0.000 0.991 24 E CA 1.012 57.470 56.400 0.097 0.000 0.810 24 E CB -0.125 29.610 29.700 0.057 0.000 0.742 24 E HN 0.363 nan 8.360 nan 0.000 0.466 25 L N 1.119 122.340 121.223 -0.002 0.000 2.675 25 L HA 0.043 4.383 4.340 0.000 0.000 0.239 25 L C 0.080 176.935 176.870 -0.027 0.000 1.151 25 L CA -0.147 54.680 54.840 -0.022 0.000 0.905 25 L CB -0.592 41.419 42.059 -0.082 0.000 1.057 25 L HN 0.163 nan 8.230 nan 0.000 0.435 26 N N 0.752 119.443 118.700 -0.016 0.000 2.738 26 N HA -0.149 4.591 4.740 0.000 0.000 0.249 26 N C 0.242 175.735 175.510 -0.028 0.000 1.047 26 N CA 0.776 53.811 53.050 -0.025 0.000 0.707 26 N CB -0.564 37.902 38.487 -0.034 0.000 0.937 26 N HN 0.424 nan 8.380 nan 0.000 0.545 27 A N 0.516 123.313 122.820 -0.038 0.000 2.462 27 A HA 0.433 4.753 4.320 0.000 0.000 0.243 27 A C 1.167 178.762 177.584 0.019 0.000 1.076 27 A CA 0.336 52.359 52.037 -0.023 0.000 0.773 27 A CB 0.410 19.377 19.000 -0.055 0.000 1.010 27 A HN 0.574 nan 8.150 nan 0.000 0.493 28 S N 1.864 117.588 115.700 0.040 0.000 2.592 28 S HA 0.278 4.748 4.470 0.000 0.000 0.256 28 S C 1.360 176.015 174.600 0.091 0.000 1.369 28 S CA 0.056 58.290 58.200 0.057 0.000 0.984 28 S CB 0.378 63.614 63.200 0.060 0.000 0.919 28 S HN 1.350 nan 8.310 nan 0.000 0.576 29 G N -0.283 108.572 108.800 0.091 0.000 2.430 29 G HA2 -0.021 3.939 3.960 0.000 0.000 0.216 29 G HA3 -0.021 3.939 3.960 0.000 0.000 0.216 29 G C 1.223 176.211 174.900 0.146 0.000 1.146 29 G CA 0.422 45.593 45.100 0.117 0.000 0.793 29 G HN 0.815 nan 8.290 nan 0.000 0.537 30 E N 0.298 120.571 120.200 0.123 0.000 2.028 30 E HA -0.111 4.239 4.350 0.000 0.000 0.190 30 E C 2.612 179.319 176.600 0.179 0.000 0.984 30 E CA 0.799 57.275 56.400 0.127 0.000 0.800 30 E CB -0.172 29.579 29.700 0.086 0.000 0.758 30 E HN 0.426 nan 8.360 nan 0.000 0.448 31 Q N 0.655 120.567 119.800 0.186 0.000 2.133 31 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 31 Q C 2.358 178.649 176.000 0.485 0.000 0.991 31 Q CA 1.183 57.153 55.803 0.278 0.000 0.867 31 Q CB -0.230 28.627 28.738 0.199 0.000 0.911 31 Q HN 0.304 nan 8.270 nan 0.000 0.417 32 L N 0.685 122.139 121.223 0.385 0.000 2.201 32 L HA -0.158 4.182 4.340 0.000 0.000 0.212 32 L C 1.301 178.546 176.870 0.625 0.000 1.105 32 L CA 1.164 56.310 54.840 0.509 0.000 0.775 32 L CB 0.067 42.343 42.059 0.361 0.000 0.913 32 L HN 0.206 nan 8.230 nan 0.000 0.440 33 E N -0.452 119.997 120.200 0.415 0.000 2.465 33 E HA 0.054 4.405 4.350 0.000 0.000 0.191 33 E C 0.411 177.144 176.600 0.222 0.000 1.053 33 E CA -0.321 56.304 56.400 0.374 0.000 0.869 33 E CB 0.203 30.066 29.700 0.272 0.000 0.977 33 E HN 0.499 nan 8.360 nan 0.000 0.483 34 M N 0.905 120.556 119.600 0.085 0.000 2.252 34 M HA 0.087 4.567 4.480 0.000 0.000 0.321 34 M C 0.639 176.296 176.300 -1.072 0.000 1.070 34 M CA 0.574 55.673 55.300 -0.335 0.000 1.143 34 M CB 0.570 33.099 32.600 -0.118 0.000 1.498 34 M HN 0.005 nan 8.290 nan 0.000 0.445 35 G N 1.880 109.878 108.800 -1.335 0.000 2.571 35 G HA2 0.778 4.738 3.960 0.000 0.000 0.304 35 G HA3 0.778 4.738 3.960 0.000 0.000 0.304 35 G C -1.773 172.486 174.900 -1.069 0.000 1.314 35 G CA -0.486 43.576 45.100 -1.730 0.000 0.975 35 G HN 0.543 nan 8.290 nan 0.000 0.485 36 F N -0.403 119.214 119.950 -0.554 0.000 2.620 36 F HA 0.499 5.026 4.527 0.001 0.000 0.320 36 F C 1.488 177.199 175.800 -0.147 0.000 1.069 36 F CA -0.421 57.402 58.000 -0.295 0.000 0.953 36 F CB 2.071 40.901 39.000 -0.284 0.000 1.322 36 F HN 0.548 nan 8.300 nan 0.000 0.479 37 S N -0.347 115.407 115.700 0.090 0.000 2.326 37 S HA -0.047 4.423 4.470 0.000 0.000 0.211 37 S C 0.262 174.903 174.600 0.068 0.000 1.031 37 S CA 0.970 59.205 58.200 0.058 0.000 0.985 37 S CB -0.724 62.499 63.200 0.037 0.000 0.961 37 S HN 0.672 nan 8.310 nan 0.000 0.436 38 D N 0.839 121.277 120.400 0.064 0.000 2.332 38 D HA 0.535 5.175 4.640 0.000 0.000 0.252 38 D C 0.951 177.264 176.300 0.021 0.000 1.050 38 D CA -0.118 53.906 54.000 0.040 0.000 0.970 38 D CB 1.682 42.500 40.800 0.029 0.000 1.141 38 D HN 0.361 nan 8.370 nan 0.000 0.485 39 A N 0.245 123.071 122.820 0.009 0.000 2.119 39 A HA -0.085 4.235 4.320 0.000 0.000 0.217 39 A C 1.809 179.373 177.584 -0.033 0.000 1.153 39 A CA 0.667 52.697 52.037 -0.012 0.000 0.692 39 A CB -0.465 18.535 19.000 0.001 0.000 0.799 39 A HN 0.439 nan 8.150 nan 0.000 0.458 40 L N -1.304 119.907 121.223 -0.019 0.000 2.357 40 L HA 0.149 4.489 4.340 0.000 0.000 0.211 40 L C 2.421 179.273 176.870 -0.030 0.000 1.075 40 L CA 1.942 56.772 54.840 -0.018 0.000 0.830 40 L CB -0.595 41.464 42.059 -0.000 0.000 0.996 40 L HN 0.283 nan 8.230 nan 0.000 0.467 41 S N -0.263 115.426 115.700 -0.018 0.000 2.370 41 S HA -0.260 4.210 4.470 0.000 0.000 0.226 41 S C 2.296 176.813 174.600 -0.139 0.000 1.033 41 S CA 1.641 59.843 58.200 0.004 0.000 1.011 41 S CB -0.328 62.923 63.200 0.086 0.000 0.852 41 S HN 0.530 nan 8.310 nan 0.000 0.457 42 R N 0.665 120.970 120.500 -0.325 0.000 2.088 42 R HA -0.141 4.199 4.340 0.000 0.000 0.232 42 R C 1.704 177.756 176.300 -0.413 0.000 1.136 42 R CA 2.298 57.858 56.100 -0.901 0.000 0.926 42 R CB -0.821 29.115 30.300 -0.606 0.000 0.837 42 R HN 0.350 nan 8.270 nan 0.000 0.429 43 D N -0.095 120.221 120.400 -0.139 0.000 2.203 43 D HA -0.198 4.442 4.640 0.000 0.000 0.199 43 D C 2.074 178.436 176.300 0.103 0.000 0.997 43 D CA 1.392 55.409 54.000 0.028 0.000 0.863 43 D CB -0.177 40.625 40.800 0.003 0.000 0.928 43 D HN 0.379 nan 8.370 nan 0.000 0.458 44 R N 0.419 120.937 120.500 0.030 0.000 2.057 44 R HA 0.092 4.432 4.340 0.000 0.000 0.229 44 R C 2.268 178.624 176.300 0.093 0.000 1.136 44 R CA 1.227 57.363 56.100 0.059 0.000 0.952 44 R CB -0.360 29.964 30.300 0.039 0.000 0.848 44 R HN 0.117 nan 8.270 nan 0.000 0.430 45 A N 0.674 123.541 122.820 0.079 0.000 2.172 45 A HA -0.137 4.183 4.320 0.000 0.000 0.216 45 A C 1.781 179.544 177.584 0.298 0.000 1.154 45 A CA 0.670 52.820 52.037 0.189 0.000 0.701 45 A CB -0.531 18.671 19.000 0.336 0.000 0.789 45 A HN 0.367 nan 8.150 nan 0.000 0.465 46 F N 0.402 120.459 119.950 0.178 0.000 2.098 46 F HA -0.127 4.400 4.527 0.000 0.000 0.294 46 F C 2.251 178.067 175.800 0.026 0.000 1.107 46 F CA 2.115 60.200 58.000 0.142 0.000 1.234 46 F CB -0.554 38.526 39.000 0.133 0.000 1.002 46 F HN 0.316 nan 8.300 nan 0.000 0.472 47 Q N -0.040 119.753 119.800 -0.013 0.000 2.297 47 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 47 Q C 2.249 178.182 176.000 -0.112 0.000 0.981 47 Q CA 1.404 57.138 55.803 -0.114 0.000 0.876 47 Q CB -0.584 28.183 28.738 0.047 0.000 0.921 47 Q HN 0.617 nan 8.270 nan 0.000 0.446 48 G N 0.383 109.156 108.800 -0.044 0.000 2.394 48 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 48 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 48 G C 1.331 176.225 174.900 -0.009 0.000 1.176 48 G CA 0.500 45.597 45.100 -0.004 0.000 0.786 48 G HN 0.304 nan 8.290 nan 0.000 0.533 49 I N 0.389 120.927 120.570 -0.053 0.000 2.233 49 I HA -0.096 4.074 4.170 0.000 0.000 0.243 49 I C 2.642 178.647 176.117 -0.185 0.000 1.093 49 I CA 1.267 62.522 61.300 -0.075 0.000 1.380 49 I CB -0.292 37.673 38.000 -0.058 0.000 1.067 49 I HN 0.286 nan 8.210 nan 0.000 0.413 50 E N 0.741 120.698 120.200 -0.405 0.000 2.086 50 E HA -0.348 4.002 4.350 0.000 0.000 0.200 50 E C 2.310 178.788 176.600 -0.203 0.000 1.012 50 E CA 1.647 57.803 56.400 -0.407 0.000 0.812 50 E CB -0.223 29.079 29.700 -0.663 0.000 0.743 50 E HN 0.499 nan 8.360 nan 0.000 0.453 51 H N 0.139 119.082 119.070 -0.210 0.000 2.319 51 H HA -0.164 4.392 4.556 0.000 0.000 0.299 51 H C 2.190 177.465 175.328 -0.089 0.000 1.092 51 H CA 2.112 58.086 56.048 -0.124 0.000 1.302 51 H CB 0.108 29.815 29.762 -0.092 0.000 1.373 51 H HN 0.206 nan 8.280 nan 0.000 0.497 52 Q N 1.004 120.841 119.800 0.062 0.000 2.020 52 Q HA -0.081 4.260 4.340 0.000 0.000 0.202 52 Q C 2.768 178.736 176.000 -0.052 0.000 0.982 52 Q CA 1.616 57.438 55.803 0.031 0.000 0.838 52 Q CB -0.702 28.062 28.738 0.043 0.000 0.899 52 Q HN 0.548 nan 8.270 nan 0.000 0.423 53 L N -0.526 120.651 121.223 -0.076 0.000 2.083 53 L HA -0.176 4.164 4.340 0.000 0.000 0.209 53 L C 2.568 179.377 176.870 -0.101 0.000 1.083 53 L CA 1.247 56.036 54.840 -0.084 0.000 0.752 53 L CB -0.421 41.578 42.059 -0.100 0.000 0.899 53 L HN 0.356 nan 8.230 nan 0.000 0.433 54 M N -1.138 118.374 119.600 -0.147 0.000 2.132 54 M HA -0.203 4.277 4.480 0.000 0.000 0.263 54 M C 2.633 178.842 176.300 -0.151 0.000 1.065 54 M CA 1.750 56.956 55.300 -0.158 0.000 1.122 54 M CB -0.333 32.140 32.600 -0.213 0.000 1.365 54 M HN 0.222 nan 8.290 nan 0.000 0.411 55 S N 0.211 115.796 115.700 -0.192 0.000 2.370 55 S HA -0.216 4.255 4.470 0.000 0.000 0.226 55 S C 1.799 176.361 174.600 -0.065 0.000 1.033 55 S CA 1.545 59.659 58.200 -0.143 0.000 1.011 55 S CB -0.148 62.977 63.200 -0.126 0.000 0.852 55 S HN 0.518 nan 8.310 nan 0.000 0.457 56 Q N -0.148 119.622 119.800 -0.049 0.000 2.079 56 Q HA -0.010 4.331 4.340 0.000 0.000 0.200 56 Q C 2.443 178.448 176.000 0.009 0.000 0.974 56 Q CA 1.261 57.055 55.803 -0.014 0.000 0.840 56 Q CB -0.657 28.069 28.738 -0.020 0.000 0.898 56 Q HN 0.707 nan 8.270 nan 0.000 0.430 57 G N 1.441 110.233 108.800 -0.013 0.000 2.418 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 57 G C 1.287 176.209 174.900 0.036 0.000 1.158 57 G CA 0.690 45.800 45.100 0.016 0.000 0.771 57 G HN 0.199 nan 8.290 nan 0.000 0.545 58 K N -0.146 120.248 120.400 -0.009 0.000 2.057 58 K HA -0.041 4.279 4.320 0.000 0.000 0.207 58 K C 2.561 179.160 176.600 -0.002 0.000 1.049 58 K CA 1.012 57.290 56.287 -0.016 0.000 0.931 58 K CB -0.157 32.316 32.500 -0.044 0.000 0.714 58 K HN 0.166 nan 8.250 nan 0.000 0.440 59 R N 0.397 120.901 120.500 0.007 0.000 2.073 59 R HA -0.192 4.148 4.340 0.000 0.000 0.234 59 R C 2.440 178.753 176.300 0.022 0.000 1.134 59 R CA 1.613 57.719 56.100 0.010 0.000 0.952 59 R CB -0.284 30.026 30.300 0.017 0.000 0.850 59 R HN 0.387 nan 8.270 nan 0.000 0.433 60 H N -0.015 119.037 119.070 -0.030 0.000 2.353 60 H HA -0.119 4.437 4.556 0.000 0.000 0.300 60 H C 1.798 177.108 175.328 -0.030 0.000 1.090 60 H CA 1.443 57.475 56.048 -0.027 0.000 1.327 60 H CB 0.218 29.968 29.762 -0.020 0.000 1.383 60 H HN 0.152 nan 8.280 nan 0.000 0.508 61 L N 1.456 122.678 121.223 -0.002 0.000 2.191 61 L HA -0.112 4.228 4.340 0.000 0.000 0.212 61 L C 2.439 179.251 176.870 -0.097 0.000 1.103 61 L CA 1.390 56.203 54.840 -0.045 0.000 0.769 61 L CB -0.833 41.231 42.059 0.009 0.000 0.908 61 L HN 0.273 nan 8.230 nan 0.000 0.438 62 E N -0.895 119.253 120.200 -0.088 0.000 2.152 62 E HA -0.226 4.124 4.350 0.000 0.000 0.192 62 E C 2.154 178.675 176.600 -0.132 0.000 0.983 62 E CA 0.803 57.152 56.400 -0.086 0.000 0.818 62 E CB 0.029 29.695 29.700 -0.057 0.000 0.758 62 E HN 0.413 nan 8.360 nan 0.000 0.467 63 Q N -0.273 119.417 119.800 -0.184 0.000 2.167 63 Q HA -0.063 4.278 4.340 0.000 0.000 0.202 63 Q C 1.984 177.826 176.000 -0.264 0.000 0.970 63 Q CA 1.128 56.800 55.803 -0.218 0.000 0.855 63 Q CB -0.327 28.257 28.738 -0.257 0.000 0.911 63 Q HN 0.384 nan 8.270 nan 0.000 0.438 64 L N 0.138 121.190 121.223 -0.284 0.000 2.056 64 L HA -0.032 4.308 4.340 0.000 0.000 0.207 64 L C 2.388 179.124 176.870 -0.222 0.000 1.078 64 L CA 1.863 56.561 54.840 -0.237 0.000 0.749 64 L CB -0.472 41.483 42.059 -0.174 0.000 0.901 64 L HN 0.196 nan 8.230 nan 0.000 0.433 65 R N -1.086 119.317 120.500 -0.162 0.000 2.092 65 R HA -0.127 4.213 4.340 0.000 0.000 0.231 65 R C 1.930 178.131 176.300 -0.166 0.000 1.119 65 R CA 1.867 57.905 56.100 -0.103 0.000 0.970 65 R CB -0.244 30.025 30.300 -0.052 0.000 0.864 65 R HN 0.630 nan 8.270 nan 0.000 0.440 66 T N -3.315 111.109 114.554 -0.216 0.000 3.037 66 T HA 0.059 4.409 4.350 0.000 0.000 0.252 66 T C 1.474 175.984 174.700 -0.317 0.000 1.073 66 T CA 0.504 62.491 62.100 -0.188 0.000 1.091 66 T CB 0.770 69.583 68.868 -0.092 0.000 0.935 66 T HN 0.175 nan 8.240 nan 0.000 0.488 67 V N -0.903 118.751 119.914 -0.434 0.000 3.141 67 V HA 0.407 4.527 4.120 0.000 0.000 0.225 67 V C 1.966 177.834 176.094 -0.375 0.000 1.352 67 V CA 0.133 62.229 62.300 -0.340 0.000 1.316 67 V CB -0.052 31.681 31.823 -0.150 0.000 1.126 67 V HN 0.173 nan 8.190 nan 0.000 0.493 68 K N -0.710 119.492 120.400 -0.330 0.000 2.001 68 K HA -0.045 4.275 4.320 0.000 0.000 0.208 68 K C 1.018 177.562 176.600 -0.093 0.000 1.048 68 K CA 1.875 58.057 56.287 -0.176 0.000 0.932 68 K CB -0.320 32.095 32.500 -0.142 0.000 0.715 68 K HN 0.760 nan 8.250 nan 0.000 0.437 69 H N -0.159 118.889 119.070 -0.037 0.000 3.211 69 H HA -0.172 4.384 4.556 0.000 0.000 0.240 69 H C -0.319 174.998 175.328 -0.019 0.000 1.148 69 H CA 1.102 57.134 56.048 -0.026 0.000 1.160 69 H CB -0.949 28.801 29.762 -0.021 0.000 1.232 69 H HN 0.320 nan 8.280 nan 0.000 0.321 70 R N -1.163 119.371 120.500 0.058 0.000 2.664 70 R HA 0.382 4.722 4.340 0.000 0.000 0.260 70 R C -3.733 172.578 176.300 0.017 0.000 1.062 70 R CA -1.714 54.410 56.100 0.040 0.000 0.902 70 R CB 2.031 32.356 30.300 0.041 0.000 1.258 70 R HN -0.090 nan 8.270 nan 0.000 0.465 71 P HA 0.135 nan 4.420 nan 0.000 0.278 71 P C 0.573 177.890 177.300 0.029 0.000 1.258 71 P CA 0.001 63.121 63.100 0.034 0.000 0.811 71 P CB 1.193 32.918 31.700 0.043 0.000 1.063 72 A N 1.366 124.211 122.820 0.042 0.000 1.940 72 A HA -0.247 4.073 4.320 0.000 0.000 0.221 72 A C 2.070 179.659 177.584 0.009 0.000 1.190 72 A CA 2.257 54.310 52.037 0.027 0.000 0.647 72 A CB -1.810 17.210 19.000 0.034 0.000 0.821 72 A HN 0.569 nan 8.150 nan 0.000 0.457 73 L N -0.327 120.901 121.223 0.008 0.000 2.013 73 L HA -0.188 4.153 4.340 0.000 0.000 0.212 73 L C 2.299 179.166 176.870 -0.005 0.000 1.073 73 L CA 2.052 56.891 54.840 -0.001 0.000 0.753 73 L CB -0.413 41.646 42.059 -0.000 0.000 0.890 73 L HN 0.449 nan 8.230 nan 0.000 0.432 74 L N -0.911 120.313 121.223 0.002 0.000 2.109 74 L HA -0.144 4.196 4.340 0.000 0.000 0.207 74 L C 2.547 179.416 176.870 -0.001 0.000 1.086 74 L CA 1.452 56.293 54.840 0.001 0.000 0.760 74 L CB -0.649 41.416 42.059 0.008 0.000 0.910 74 L HN 0.460 nan 8.230 nan 0.000 0.437 75 E N 0.724 120.923 120.200 -0.000 0.000 2.106 75 E HA -0.262 4.089 4.350 0.000 0.000 0.192 75 E C 2.217 178.806 176.600 -0.019 0.000 0.984 75 E CA 0.970 57.367 56.400 -0.005 0.000 0.806 75 E CB 0.062 29.760 29.700 -0.002 0.000 0.750 75 E HN 0.272 nan 8.360 nan 0.000 0.458 76 L N 1.482 122.691 121.223 -0.024 0.000 2.027 76 L HA -0.133 4.207 4.340 0.000 0.000 0.206 76 L C 1.912 178.747 176.870 -0.057 0.000 1.074 76 L CA 1.897 56.711 54.840 -0.044 0.000 0.745 76 L CB -0.461 41.572 42.059 -0.043 0.000 0.898 76 L HN 0.123 nan 8.230 nan 0.000 0.433 77 E N -0.484 119.693 120.200 -0.039 0.000 2.058 77 E HA -0.314 4.036 4.350 0.000 0.000 0.194 77 E C 2.094 178.673 176.600 -0.036 0.000 0.997 77 E CA 1.670 58.050 56.400 -0.033 0.000 0.801 77 E CB -0.161 29.533 29.700 -0.011 0.000 0.746 77 E HN 0.641 nan 8.360 nan 0.000 0.450 78 E N 0.992 121.178 120.200 -0.024 0.000 2.051 78 E HA -0.262 4.088 4.350 0.000 0.000 0.192 78 E C 2.069 178.634 176.600 -0.057 0.000 0.991 78 E CA 1.369 57.757 56.400 -0.021 0.000 0.799 78 E CB 0.046 29.744 29.700 -0.002 0.000 0.748 78 E HN -0.005 nan 8.360 nan 0.000 0.449 79 K N 0.214 120.575 120.400 -0.064 0.000 2.097 79 K HA -0.123 4.197 4.320 0.000 0.000 0.206 79 K C 2.147 178.662 176.600 -0.141 0.000 1.049 79 K CA 1.133 57.370 56.287 -0.084 0.000 0.933 79 K CB -0.037 32.422 32.500 -0.068 0.000 0.717 79 K HN 0.163 nan 8.250 nan 0.000 0.442 80 L N 0.064 121.189 121.223 -0.164 0.000 2.072 80 L HA -0.076 4.264 4.340 0.000 0.000 0.205 80 L C 2.618 179.283 176.870 -0.341 0.000 1.079 80 L CA 1.044 55.733 54.840 -0.251 0.000 0.752 80 L CB -0.630 41.279 42.059 -0.250 0.000 0.906 80 L HN 0.278 nan 8.230 nan 0.000 0.436 81 A N 0.225 122.893 122.820 -0.253 0.000 1.877 81 A HA -0.231 4.089 4.320 0.000 0.000 0.216 81 A C 2.276 179.429 177.584 -0.717 0.000 1.186 81 A CA 1.766 53.603 52.037 -0.333 0.000 0.620 81 A CB -0.378 18.559 19.000 -0.104 0.000 0.822 81 A HN 0.157 nan 8.150 nan 0.000 0.443 82 K N 0.073 120.233 120.400 -0.401 0.000 2.057 82 K HA 0.015 4.336 4.320 0.000 0.000 0.207 82 K C 2.110 178.589 176.600 -0.202 0.000 1.049 82 K CA 1.446 57.603 56.287 -0.215 0.000 0.931 82 K CB -0.722 31.743 32.500 -0.059 0.000 0.714 82 K HN 0.438 nan 8.250 nan 0.000 0.440 83 A N 0.203 122.876 122.820 -0.246 0.000 1.972 83 A HA -0.095 4.225 4.320 0.000 0.000 0.219 83 A C 2.077 179.459 177.584 -0.336 0.000 1.169 83 A CA 1.270 53.163 52.037 -0.239 0.000 0.635 83 A CB -0.490 18.379 19.000 -0.219 0.000 0.810 83 A HN 0.224 nan 8.150 nan 0.000 0.446 84 L N -1.959 118.975 121.223 -0.481 0.000 2.270 84 L HA -0.057 4.283 4.340 0.000 0.000 0.210 84 L C 2.317 179.124 176.870 -0.106 0.000 1.104 84 L CA 0.816 55.313 54.840 -0.573 0.000 0.804 84 L CB -0.601 40.717 42.059 -1.235 0.000 0.937 84 L HN 0.528 nan 8.230 nan 0.000 0.450 85 H N -0.502 118.555 119.070 -0.021 0.000 2.421 85 H HA -0.225 4.331 4.556 0.000 0.000 0.298 85 H C 2.261 177.590 175.328 0.002 0.000 1.087 85 H CA 1.236 57.339 56.048 0.091 0.000 1.330 85 H CB 0.227 30.041 29.762 0.086 0.000 1.388 85 H HN 0.396 nan 8.280 nan 0.000 0.526 86 Q N 0.767 120.592 119.800 0.041 0.000 2.224 86 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 86 Q C 1.172 177.098 176.000 -0.124 0.000 0.970 86 Q CA 0.897 56.671 55.803 -0.047 0.000 0.865 86 Q CB 0.361 29.048 28.738 -0.085 0.000 0.922 86 Q HN 0.367 nan 8.270 nan 0.000 0.445 87 Q N -0.254 119.434 119.800 -0.187 0.000 2.247 87 Q HA 0.172 4.513 4.340 0.000 0.000 0.205 87 Q C 0.482 176.429 176.000 -0.089 0.000 0.896 87 Q CA 0.652 56.274 55.803 -0.302 0.000 0.950 87 Q CB 0.903 29.170 28.738 -0.784 0.000 1.054 87 Q HN 0.601 nan 8.270 nan 0.000 0.482 88 G N 0.944 109.737 108.800 -0.012 0.000 2.160 88 G HA2 -0.271 3.690 3.960 0.000 0.000 0.244 88 G HA3 -0.271 3.690 3.960 0.000 0.000 0.244 88 G C -0.350 174.523 174.900 -0.044 0.000 1.022 88 G CA -0.257 44.814 45.100 -0.048 0.000 0.741 88 G HN 0.256 nan 8.290 nan 0.000 0.508 89 F N -0.215 119.771 119.950 0.059 0.000 2.404 89 F HA 0.547 5.074 4.527 0.000 0.000 0.345 89 F C 0.832 176.858 175.800 0.378 0.000 1.110 89 F CA -0.764 57.373 58.000 0.229 0.000 1.130 89 F CB 1.817 40.946 39.000 0.215 0.000 1.129 89 F HN -0.031 nan 8.300 nan 0.000 0.500 90 V N 4.172 124.337 119.914 0.418 0.000 2.406 90 V HA 0.187 4.308 4.120 0.000 0.000 0.272 90 V C 0.015 176.213 176.094 0.174 0.000 1.043 90 V CA -0.720 61.751 62.300 0.284 0.000 0.915 90 V CB 1.144 33.126 31.823 0.265 0.000 0.988 90 V HN 0.706 nan 8.190 nan 0.000 0.466 91 Q N 3.843 123.609 119.800 -0.057 0.000 2.293 91 Q HA 0.601 4.941 4.340 0.000 0.000 0.251 91 Q C -0.683 175.141 176.000 -0.294 0.000 0.930 91 Q CA -0.395 55.033 55.803 -0.625 0.000 0.893 91 Q CB 1.731 30.137 28.738 -0.552 0.000 1.215 91 Q HN 0.764 nan 8.270 nan 0.000 0.425 92 V N 0.739 120.458 119.914 -0.324 0.000 3.102 92 V HA 0.825 4.945 4.120 0.000 0.000 0.312 92 V C -1.253 174.739 176.094 -0.170 0.000 1.135 92 V CA -0.921 61.275 62.300 -0.173 0.000 1.022 92 V CB 1.897 33.646 31.823 -0.123 0.000 1.056 92 V HN 0.548 nan 8.190 nan 0.000 0.436 93 V N 2.928 122.773 119.914 -0.115 0.000 2.488 93 V HA 0.787 4.907 4.120 0.000 0.000 0.293 93 V C 0.026 176.072 176.094 -0.080 0.000 1.027 93 V CA 0.815 63.058 62.300 -0.095 0.000 0.862 93 V CB 1.565 33.344 31.823 -0.074 0.000 1.008 93 V HN 1.530 nan 8.190 nan 0.000 0.428 94 T N 4.642 119.146 114.554 -0.082 0.000 2.938 94 T HA 0.763 5.114 4.350 0.000 0.000 0.285 94 T C -2.844 171.823 174.700 -0.055 0.000 1.028 94 T CA -2.173 59.884 62.100 -0.073 0.000 1.005 94 T CB 1.548 70.361 68.868 -0.091 0.000 1.157 94 T HN 0.517 nan 8.240 nan 0.000 0.550 95 P HA 0.182 nan 4.420 nan 0.000 0.268 95 P C 1.015 178.297 177.300 -0.030 0.000 1.204 95 P CA -0.290 62.790 63.100 -0.034 0.000 0.768 95 P CB 0.486 32.169 31.700 -0.028 0.000 0.842 96 T N -0.549 113.995 114.554 -0.018 0.000 3.067 96 T HA 0.134 4.485 4.350 0.000 0.000 0.261 96 T C 0.765 175.453 174.700 -0.019 0.000 1.110 96 T CA 0.448 62.554 62.100 0.009 0.000 1.113 96 T CB -0.289 68.618 68.868 0.064 0.000 0.917 96 T HN 0.243 nan 8.240 nan 0.000 0.499 97 I N 3.240 123.787 120.570 -0.038 0.000 2.307 97 I HA 0.449 4.619 4.170 0.000 0.000 0.289 97 I C -0.032 176.065 176.117 -0.033 0.000 1.021 97 I CA -1.235 60.035 61.300 -0.051 0.000 1.224 97 I CB 1.034 39.005 38.000 -0.049 0.000 1.376 97 I HN 0.309 nan 8.210 nan 0.000 0.470 98 I N 2.698 123.244 120.570 -0.041 0.000 2.863 98 I HA 0.645 4.816 4.170 0.000 0.000 0.311 98 I C 0.349 176.462 176.117 -0.007 0.000 1.026 98 I CA -0.614 60.677 61.300 -0.016 0.000 1.077 98 I CB 2.050 40.044 38.000 -0.010 0.000 1.262 98 I HN 0.438 nan 8.210 nan 0.000 0.461 99 T N -0.752 113.820 114.554 0.029 0.000 2.913 99 T HA 0.236 4.587 4.350 0.000 0.000 0.287 99 T C 0.832 175.573 174.700 0.068 0.000 1.008 99 T CA -0.632 61.500 62.100 0.053 0.000 1.067 99 T CB 1.778 70.675 68.868 0.048 0.000 0.996 99 T HN 0.921 nan 8.240 nan 0.000 0.513 100 K N 1.041 121.519 120.400 0.131 0.000 2.074 100 K HA -0.185 4.136 4.320 0.000 0.000 0.209 100 K C 2.328 178.996 176.600 0.114 0.000 1.048 100 K CA 1.873 58.253 56.287 0.156 0.000 0.926 100 K CB -0.675 31.900 32.500 0.125 0.000 0.713 100 K HN 0.631 nan 8.250 nan 0.000 0.444 101 S N -0.187 115.555 115.700 0.070 0.000 2.387 101 S HA -0.167 4.304 4.470 0.000 0.000 0.230 101 S C 1.917 176.520 174.600 0.005 0.000 1.035 101 S CA 1.425 59.639 58.200 0.023 0.000 1.014 101 S CB -0.290 62.909 63.200 -0.003 0.000 0.836 101 S HN 0.515 nan 8.310 nan 0.000 0.466 102 A N 1.241 124.098 122.820 0.061 0.000 1.897 102 A HA 0.189 4.509 4.320 0.000 0.000 0.215 102 A C 2.218 179.944 177.584 0.235 0.000 1.181 102 A CA 1.028 53.156 52.037 0.152 0.000 0.620 102 A CB -0.814 18.325 19.000 0.231 0.000 0.821 102 A HN 0.550 nan 8.150 nan 0.000 0.443 103 L N -0.491 120.840 121.223 0.181 0.000 2.127 103 L HA -0.209 4.131 4.340 0.000 0.000 0.211 103 L C 2.824 179.881 176.870 0.311 0.000 1.089 103 L CA 1.538 56.514 54.840 0.228 0.000 0.757 103 L CB -0.544 41.590 42.059 0.124 0.000 0.899 103 L HN 0.463 nan 8.230 nan 0.000 0.434 104 A N -0.106 122.844 122.820 0.218 0.000 1.930 104 A HA -0.218 4.102 4.320 0.000 0.000 0.217 104 A C 2.115 179.754 177.584 0.091 0.000 1.175 104 A CA 1.409 53.438 52.037 -0.014 0.000 0.627 104 A CB -0.310 18.554 19.000 -0.226 0.000 0.815 104 A HN 0.396 nan 8.150 nan 0.000 0.443 105 K N -0.619 119.805 120.400 0.040 0.000 2.515 105 K HA 0.037 4.357 4.320 0.000 0.000 0.196 105 K C 0.828 177.612 176.600 0.306 0.000 1.038 105 K CA 0.492 56.746 56.287 -0.055 0.000 0.967 105 K CB -0.116 31.945 32.500 -0.732 0.000 0.780 105 K HN 0.326 nan 8.250 nan 0.000 0.483 106 M N 0.882 120.719 119.600 0.394 0.000 2.696 106 M HA 0.041 4.521 4.480 0.000 0.000 0.220 106 M C 0.262 176.789 176.300 0.379 0.000 1.133 106 M CA 0.741 56.297 55.300 0.426 0.000 1.016 106 M CB -0.557 32.248 32.600 0.342 0.000 1.740 106 M HN -0.067 nan 8.290 nan 0.000 0.502 107 T N 0.027 114.780 114.554 0.332 0.000 2.827 107 T HA 0.534 4.884 4.350 0.000 0.000 0.328 107 T C -1.223 173.581 174.700 0.172 0.000 1.598 107 T CA -0.796 61.465 62.100 0.269 0.000 1.043 107 T CB 1.339 70.337 68.868 0.216 0.000 1.447 107 T HN 0.235 nan 8.240 nan 0.000 0.491 108 I N 1.079 121.681 120.570 0.054 0.000 2.566 108 I HA 0.865 5.035 4.170 0.000 0.000 0.303 108 I C 0.803 176.881 176.117 -0.066 0.000 0.983 108 I CA -0.259 61.034 61.300 -0.012 0.000 1.235 108 I CB 0.954 38.894 38.000 -0.100 0.000 1.386 108 I HN 1.120 nan 8.210 nan 0.000 0.494 109 G N 3.901 112.665 108.800 -0.061 0.000 2.728 109 G HA2 -0.157 3.803 3.960 0.000 0.000 0.294 109 G HA3 -0.157 3.803 3.960 0.000 0.000 0.294 109 G C -0.086 174.711 174.900 -0.172 0.000 1.342 109 G CA -0.324 44.711 45.100 -0.107 0.000 0.866 109 G HN 0.774 nan 8.290 nan 0.000 0.534 110 E N 0.191 120.248 120.200 -0.238 0.000 2.437 110 E HA 0.203 4.553 4.350 0.000 0.000 0.195 110 E C 0.191 176.385 176.600 -0.677 0.000 1.029 110 E CA 0.298 56.469 56.400 -0.381 0.000 0.948 110 E CB 0.545 30.152 29.700 -0.156 0.000 1.082 110 E HN 0.507 nan 8.360 nan 0.000 0.456 111 D N 0.174 120.193 120.400 -0.635 0.000 2.427 111 D HA 0.108 4.748 4.640 0.000 0.000 0.226 111 D C -0.837 175.112 176.300 -0.585 0.000 1.076 111 D CA -0.541 53.160 54.000 -0.499 0.000 0.849 111 D CB 0.206 40.859 40.800 -0.245 0.000 1.052 111 D HN -0.017 nan 8.370 nan 0.000 0.515 112 H N 4.244 123.130 119.070 -0.308 0.000 2.486 112 H HA 0.258 4.814 4.556 0.000 0.000 0.239 112 H C -1.775 173.417 175.328 -0.226 0.000 1.480 112 H CA -1.853 53.954 56.048 -0.402 0.000 1.324 112 H CB 1.191 30.280 29.762 -1.122 0.000 1.486 112 H HN 0.343 nan 8.280 nan 0.000 0.544 113 P HA -0.219 nan 4.420 nan 0.000 0.217 113 P C 1.408 178.817 177.300 0.182 0.000 1.148 113 P CA 0.743 63.896 63.100 0.089 0.000 0.828 113 P CB 0.346 32.093 31.700 0.078 0.000 0.783 114 L N -2.294 119.075 121.223 0.243 0.000 2.353 114 L HA -0.105 4.235 4.340 0.000 0.000 0.220 114 L C 1.850 178.964 176.870 0.407 0.000 1.133 114 L CA 1.460 56.471 54.840 0.285 0.000 0.798 114 L CB -1.440 40.792 42.059 0.289 0.000 0.922 114 L HN -0.084 nan 8.230 nan 0.000 0.445 115 F N -1.053 119.023 119.950 0.210 0.000 2.293 115 F HA -0.100 4.427 4.527 0.000 0.000 0.300 115 F C 2.535 178.527 175.800 0.321 0.000 1.086 115 F CA 0.858 59.073 58.000 0.359 0.000 1.375 115 F CB -1.133 38.138 39.000 0.451 0.000 1.045 115 F HN 0.025 nan 8.300 nan 0.000 0.516 116 S N -0.645 115.281 115.700 0.376 0.000 2.562 116 S HA -0.058 4.412 4.470 0.000 0.000 0.221 116 S C 1.454 176.122 174.600 0.113 0.000 0.975 116 S CA 0.357 58.695 58.200 0.230 0.000 0.918 116 S CB -0.252 63.047 63.200 0.165 0.000 0.772 116 S HN 0.556 nan 8.310 nan 0.000 0.531 117 Q N 0.028 119.868 119.800 0.066 0.000 2.135 117 Q HA 0.356 4.696 4.340 0.000 0.000 0.222 117 Q C -0.336 175.559 176.000 -0.175 0.000 0.808 117 Q CA -0.056 55.722 55.803 -0.041 0.000 1.049 117 Q CB 0.304 29.047 28.738 0.009 0.000 1.168 117 Q HN 0.193 nan 8.270 nan 0.000 0.483 118 V N 1.231 121.001 119.914 -0.240 0.000 2.732 118 V HA 0.394 4.514 4.120 0.000 0.000 0.310 118 V C -0.682 175.099 176.094 -0.522 0.000 1.053 118 V CA -0.715 61.333 62.300 -0.419 0.000 0.957 118 V CB 1.414 32.894 31.823 -0.572 0.000 1.018 118 V HN 0.161 nan 8.190 nan 0.000 0.452 119 F N 2.236 122.041 119.950 -0.241 0.000 2.404 119 F HA 0.341 4.867 4.527 -0.000 0.000 0.359 119 F C 0.023 175.679 175.800 -0.241 0.000 1.134 119 F CA -0.426 57.478 58.000 -0.161 0.000 1.160 119 F CB 0.259 39.182 39.000 -0.129 0.000 1.186 119 F HN 0.418 nan 8.300 nan 0.000 0.526 120 W N 5.129 126.483 121.300 0.090 0.000 2.272 120 W HA 0.353 5.014 4.660 0.001 0.000 0.318 120 W C 0.736 177.264 176.519 0.015 0.000 1.255 120 W CA -0.595 56.755 57.345 0.009 0.000 1.200 120 W CB 0.721 30.163 29.460 -0.030 0.000 1.170 120 W HN 0.466 nan 8.180 nan 0.000 0.549 121 L N 1.132 122.493 121.223 0.230 0.000 2.388 121 L HA 0.211 4.551 4.340 0.000 0.000 0.209 121 L C 0.427 177.366 176.870 0.115 0.000 1.061 121 L CA 0.525 55.433 54.840 0.114 0.000 0.834 121 L CB -0.259 41.821 42.059 0.035 0.000 1.029 121 L HN 0.333 nan 8.230 nan 0.000 0.473 122 D N -1.256 119.239 120.400 0.159 0.000 2.758 122 D HA 0.325 4.965 4.640 0.000 0.000 0.279 122 D C 0.585 176.916 176.300 0.052 0.000 1.111 122 D CA 0.006 54.058 54.000 0.086 0.000 1.109 122 D CB 1.742 42.578 40.800 0.061 0.000 1.428 122 D HN -0.105 nan 8.370 nan 0.000 0.586 123 G N -0.390 108.384 108.800 -0.044 0.000 2.712 123 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 123 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 123 G C 0.980 175.785 174.900 -0.157 0.000 1.142 123 G CA 0.536 45.531 45.100 -0.174 0.000 0.789 123 G HN 0.249 nan 8.290 nan 0.000 0.535 124 K N -0.741 119.654 120.400 -0.009 0.000 2.435 124 K HA 0.197 4.517 4.320 0.000 0.000 0.199 124 K C 0.205 176.904 176.600 0.165 0.000 1.153 124 K CA 0.141 56.456 56.287 0.048 0.000 0.974 124 K CB 0.662 33.176 32.500 0.022 0.000 0.997 124 K HN -0.025 nan 8.250 nan 0.000 0.547 125 K N 0.880 121.398 120.400 0.197 0.000 2.208 125 K HA 0.492 4.812 4.320 0.000 0.000 0.247 125 K C -0.282 176.426 176.600 0.180 0.000 0.953 125 K CA -0.742 55.639 56.287 0.156 0.000 0.837 125 K CB 1.962 34.502 32.500 0.067 0.000 1.131 125 K HN 0.176 nan 8.250 nan 0.000 0.431 126 C N -0.887 118.381 119.300 -0.053 0.000 3.311 126 C HA 0.545 5.006 4.460 0.000 0.000 0.325 126 C C -0.704 174.163 174.990 -0.204 0.000 1.352 126 C CA -1.252 57.615 59.018 -0.251 0.000 1.308 126 C CB 0.073 27.280 27.740 -0.888 0.000 1.619 126 C HN 0.773 nan 8.230 nan 0.000 0.469 127 L N 3.077 124.187 121.223 -0.189 0.000 2.367 127 L HA 0.393 4.734 4.340 0.000 0.000 0.275 127 L C 1.239 178.078 176.870 -0.053 0.000 1.129 127 L CA -0.160 54.596 54.840 -0.140 0.000 0.839 127 L CB 0.521 42.421 42.059 -0.265 0.000 1.133 127 L HN 0.908 nan 8.230 nan 0.000 0.453 128 R N 4.770 125.270 120.500 0.001 0.000 2.585 128 R HA 0.086 4.426 4.340 0.000 0.000 0.275 128 R C -2.179 174.158 176.300 0.061 0.000 1.018 128 R CA -0.959 55.144 56.100 0.006 0.000 1.072 128 R CB 0.201 30.498 30.300 -0.005 0.000 0.953 128 R HN 0.373 nan 8.270 nan 0.000 0.419 129 P HA 0.076 nan 4.420 nan 0.000 0.275 129 P C -0.238 177.159 177.300 0.161 0.000 1.310 129 P CA 0.417 63.603 63.100 0.144 0.000 0.904 129 P CB 0.468 32.244 31.700 0.127 0.000 1.381 130 M N -3.214 116.422 119.600 0.059 0.000 2.949 130 M HA 0.346 4.826 4.480 0.000 0.000 0.270 130 M C -0.730 175.545 176.300 -0.040 0.000 1.221 130 M CA -0.803 54.518 55.300 0.036 0.000 0.818 130 M CB 1.423 34.050 32.600 0.046 0.000 1.635 130 M HN -0.405 nan 8.290 nan 0.000 0.492 131 L N 0.478 121.655 121.223 -0.078 0.000 2.513 131 L HA 0.321 4.661 4.340 0.000 0.000 0.222 131 L C 2.547 179.275 176.870 -0.237 0.000 1.096 131 L CA 0.829 55.585 54.840 -0.139 0.000 0.857 131 L CB -0.254 41.727 42.059 -0.129 0.000 1.026 131 L HN 1.026 nan 8.230 nan 0.000 0.469 132 A N 1.955 124.623 122.820 -0.253 0.000 1.884 132 A HA -0.179 4.141 4.320 0.000 0.000 0.219 132 A C 0.043 177.335 177.584 -0.486 0.000 1.197 132 A CA 2.184 53.971 52.037 -0.416 0.000 0.637 132 A CB -1.902 16.923 19.000 -0.292 0.000 0.827 132 A HN 0.281 nan 8.150 nan 0.000 0.450 133 P HA -0.171 nan 4.420 nan 0.000 0.216 133 P C 0.617 177.648 177.300 -0.449 0.000 1.150 133 P CA 1.571 64.416 63.100 -0.424 0.000 0.837 133 P CB -0.301 31.417 31.700 0.031 0.000 0.786 134 N N 0.076 118.606 118.700 -0.283 0.000 2.106 134 N HA -0.052 4.689 4.740 0.000 0.000 0.188 134 N C 2.027 177.322 175.510 -0.358 0.000 1.029 134 N CA 0.943 53.852 53.050 -0.235 0.000 0.848 134 N CB -1.138 37.247 38.487 -0.170 0.000 1.007 134 N HN 0.188 nan 8.380 nan 0.000 0.423 135 L N -0.643 120.275 121.223 -0.509 0.000 2.131 135 L HA -0.157 4.184 4.340 0.000 0.000 0.210 135 L C 1.968 178.216 176.870 -1.037 0.000 1.092 135 L CA 0.916 55.317 54.840 -0.733 0.000 0.759 135 L CB -0.441 41.111 42.059 -0.846 0.000 0.903 135 L HN 0.129 nan 8.230 nan 0.000 0.435 136 Y N 0.774 120.408 120.300 -1.110 0.000 2.181 136 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 136 Y C 2.863 178.480 175.900 -0.472 0.000 1.146 136 Y CA 1.745 59.216 58.100 -1.048 0.000 1.164 136 Y CB -0.734 36.712 38.460 -1.690 0.000 0.982 136 Y HN 0.107 nan 8.280 nan 0.000 0.515 137 T N 0.489 114.912 114.554 -0.220 0.000 2.708 137 T HA -0.193 4.157 4.350 0.000 0.000 0.266 137 T C 2.157 176.857 174.700 0.002 0.000 1.037 137 T CA 1.631 63.750 62.100 0.031 0.000 1.146 137 T CB -0.624 68.277 68.868 0.055 0.000 0.865 137 T HN 0.214 nan 8.240 nan 0.000 0.435 138 L N -0.778 120.385 121.223 -0.101 0.000 2.083 138 L HA -0.107 4.233 4.340 0.000 0.000 0.209 138 L C 2.630 179.523 176.870 0.038 0.000 1.083 138 L CA 1.152 55.947 54.840 -0.075 0.000 0.752 138 L CB -0.539 41.442 42.059 -0.131 0.000 0.899 138 L HN 0.348 nan 8.230 nan 0.000 0.433 139 W N 0.576 121.800 121.300 -0.127 0.000 2.317 139 W HA -0.216 4.445 4.660 0.001 0.000 0.318 139 W C 2.874 179.353 176.519 -0.066 0.000 1.227 139 W CA 1.213 58.491 57.345 -0.111 0.000 1.269 139 W CB -0.933 28.434 29.460 -0.154 0.000 1.155 139 W HN 0.144 nan 8.180 nan 0.000 0.484 140 R N 0.440 121.083 120.500 0.238 0.000 2.105 140 R HA -0.198 4.142 4.340 0.000 0.000 0.239 140 R C 1.989 178.327 176.300 0.063 0.000 1.135 140 R CA 2.037 58.220 56.100 0.139 0.000 0.967 140 R CB -0.288 30.103 30.300 0.152 0.000 0.861 140 R HN 0.281 nan 8.270 nan 0.000 0.442 141 E N -0.014 120.201 120.200 0.026 0.000 2.076 141 E HA -0.122 4.228 4.350 0.000 0.000 0.190 141 E C 2.054 178.581 176.600 -0.123 0.000 0.979 141 E CA 0.901 57.276 56.400 -0.042 0.000 0.807 141 E CB 0.011 29.674 29.700 -0.063 0.000 0.761 141 E HN 0.317 nan 8.360 nan 0.000 0.454 142 L N 1.200 122.321 121.223 -0.169 0.000 2.217 142 L HA -0.104 4.237 4.340 0.000 0.000 0.211 142 L C 2.612 179.392 176.870 -0.151 0.000 1.107 142 L CA 0.660 55.292 54.840 -0.347 0.000 0.783 142 L CB -0.268 41.543 42.059 -0.414 0.000 0.919 142 L HN 0.127 nan 8.230 nan 0.000 0.442 143 E N 1.294 121.478 120.200 -0.026 0.000 2.160 143 E HA -0.214 4.136 4.350 0.000 0.000 0.195 143 E C 2.108 178.733 176.600 0.041 0.000 0.991 143 E CA 1.210 57.629 56.400 0.032 0.000 0.810 143 E CB 0.136 29.860 29.700 0.041 0.000 0.742 143 E HN 0.501 nan 8.360 nan 0.000 0.466 144 R N -0.394 120.113 120.500 0.012 0.000 2.193 144 R HA 0.060 4.401 4.340 0.000 0.000 0.213 144 R C 2.341 178.655 176.300 0.022 0.000 1.055 144 R CA 0.548 56.663 56.100 0.024 0.000 0.995 144 R CB 0.082 30.391 30.300 0.015 0.000 0.893 144 R HN 0.210 nan 8.270 nan 0.000 0.459 145 L N -1.526 119.683 121.223 -0.024 0.000 2.425 145 L HA 0.220 4.560 4.340 0.000 0.000 0.215 145 L C 0.215 177.232 176.870 0.246 0.000 1.065 145 L CA -0.032 54.813 54.840 0.008 0.000 0.842 145 L CB 0.065 42.007 42.059 -0.194 0.000 1.033 145 L HN 0.058 nan 8.230 nan 0.000 0.474 146 W N 0.845 122.156 121.300 0.017 0.000 2.666 146 W HA 0.377 5.037 4.660 0.001 0.000 0.334 146 W C -0.343 176.178 176.519 0.003 0.000 1.051 146 W CA -1.795 55.554 57.345 0.008 0.000 1.224 146 W CB 0.666 30.128 29.460 0.004 0.000 1.405 146 W HN -0.185 nan 8.180 nan 0.000 0.513 147 D N 1.513 122.035 120.400 0.204 0.000 2.368 147 D HA 0.120 4.760 4.640 0.000 0.000 0.240 147 D C 0.187 176.544 176.300 0.095 0.000 1.169 147 D CA 0.243 54.306 54.000 0.106 0.000 0.906 147 D CB 1.047 41.875 40.800 0.047 0.000 1.187 147 D HN 0.070 nan 8.370 nan 0.000 0.435 148 K N 0.938 121.374 120.400 0.059 0.000 2.106 148 K HA 0.481 4.802 4.320 0.000 0.000 0.246 148 K C -2.204 174.403 176.600 0.011 0.000 0.987 148 K CA -1.475 54.833 56.287 0.035 0.000 0.904 148 K CB 0.327 32.839 32.500 0.021 0.000 1.071 148 K HN 0.154 nan 8.250 nan 0.000 0.453 149 P HA 0.137 nan 4.420 nan 0.000 0.269 149 P C -0.797 176.497 177.300 -0.011 0.000 1.209 149 P CA 0.034 63.127 63.100 -0.013 0.000 0.776 149 P CB 0.454 32.142 31.700 -0.019 0.000 0.876 150 I N 3.140 123.710 120.570 -0.000 0.000 2.378 150 I HA 0.342 4.512 4.170 0.000 0.000 0.291 150 I C 0.441 176.580 176.117 0.038 0.000 0.992 150 I CA -0.618 60.729 61.300 0.078 0.000 1.154 150 I CB 1.265 39.351 38.000 0.142 0.000 1.315 150 I HN 0.154 nan 8.210 nan 0.000 0.448 151 R N 7.896 128.396 120.500 -0.000 0.000 2.439 151 R HA 0.716 5.056 4.340 0.000 0.000 0.310 151 R C -0.951 175.434 176.300 0.141 0.000 0.955 151 R CA -0.618 55.401 56.100 -0.135 0.000 0.853 151 R CB 2.178 31.988 30.300 -0.817 0.000 1.171 151 R HN 0.623 nan 8.270 nan 0.000 0.449 152 I N -0.338 120.460 120.570 0.379 0.000 2.994 152 I HA 0.757 4.927 4.170 0.000 0.000 0.306 152 I C -1.241 175.232 176.117 0.594 0.000 1.195 152 I CA -1.206 60.366 61.300 0.453 0.000 1.001 152 I CB 2.347 40.515 38.000 0.281 0.000 1.244 152 I HN 0.548 nan 8.210 nan 0.000 0.437 153 F N 1.078 121.176 119.950 0.248 0.000 2.711 153 F HA 0.842 5.370 4.527 0.000 0.000 0.313 153 F C -1.320 174.517 175.800 0.061 0.000 1.141 153 F CA -0.689 57.395 58.000 0.141 0.000 0.941 153 F CB 1.528 40.597 39.000 0.115 0.000 1.349 153 F HN 0.847 nan 8.300 nan 0.000 0.464 154 E N 1.179 121.408 120.200 0.048 0.000 2.390 154 E HA 0.678 5.029 4.350 0.000 0.000 0.277 154 E C -2.125 174.505 176.600 0.050 0.000 0.939 154 E CA -0.810 55.528 56.400 -0.104 0.000 0.769 154 E CB 2.736 32.367 29.700 -0.114 0.000 1.251 154 E HN 0.776 nan 8.360 nan 0.000 0.450 155 I N 2.850 123.422 120.570 0.002 0.000 2.447 155 I HA 0.708 4.878 4.170 0.000 0.000 0.287 155 I C -0.031 176.068 176.117 -0.029 0.000 1.023 155 I CA -0.472 60.845 61.300 0.029 0.000 1.083 155 I CB 1.889 39.923 38.000 0.057 0.000 1.245 155 I HN 0.653 nan 8.210 nan 0.000 0.434 156 G N 3.024 111.793 108.800 -0.051 0.000 2.523 156 G HA2 0.341 4.301 3.960 0.000 0.000 0.291 156 G HA3 0.341 4.301 3.960 0.000 0.000 0.291 156 G C -1.178 173.622 174.900 -0.166 0.000 1.450 156 G CA -0.569 44.477 45.100 -0.091 0.000 0.790 156 G HN 0.323 nan 8.290 nan 0.000 0.496 157 T N 0.034 114.464 114.554 -0.207 0.000 2.916 157 T HA 0.450 4.800 4.350 0.000 0.000 0.303 157 T C -0.218 174.153 174.700 -0.549 0.000 1.025 157 T CA 0.323 62.176 62.100 -0.411 0.000 1.142 157 T CB 0.462 69.102 68.868 -0.379 0.000 0.947 157 T HN 0.620 nan 8.240 nan 0.000 0.544 158 C N 2.970 121.676 119.300 -0.990 0.000 2.712 158 C HA 0.703 5.163 4.460 0.000 0.000 0.308 158 C C -1.133 173.087 174.990 -1.283 0.000 1.201 158 C CA -1.048 57.391 59.018 -0.965 0.000 1.554 158 C CB 0.752 27.908 27.740 -0.973 0.000 2.117 158 C HN 0.878 nan 8.230 nan 0.000 0.480 159 Y N 0.721 120.847 120.300 -0.290 0.000 2.485 159 Y HA 0.737 5.287 4.550 0.001 0.000 0.345 159 Y C 0.290 176.381 175.900 0.318 0.000 0.998 159 Y CA -0.869 57.292 58.100 0.103 0.000 1.059 159 Y CB 1.130 39.727 38.460 0.228 0.000 1.234 159 Y HN 0.445 nan 8.280 nan 0.000 0.461 160 R N 1.711 122.557 120.500 0.577 0.000 2.531 160 R HA 0.205 4.545 4.340 0.000 0.000 0.293 160 R C 0.602 176.937 176.300 0.059 0.000 1.124 160 R CA -0.657 55.626 56.100 0.306 0.000 0.945 160 R CB 1.268 31.897 30.300 0.549 0.000 1.195 160 R HN 0.877 nan 8.270 nan 0.000 0.433 161 K N 1.138 121.183 120.400 -0.591 0.000 2.209 161 K HA -0.007 4.313 4.320 0.000 0.000 0.204 161 K C 0.289 176.813 176.600 -0.126 0.000 1.048 161 K CA 1.210 57.023 56.287 -0.790 0.000 0.940 161 K CB 0.433 32.161 32.500 -1.287 0.000 0.729 161 K HN 0.266 nan 8.250 nan 0.000 0.451 162 E N 1.512 121.697 120.200 -0.024 0.000 2.272 162 E HA 0.125 4.475 4.350 0.000 0.000 0.269 162 E C -1.069 175.632 176.600 0.169 0.000 0.877 162 E CA -0.446 55.997 56.400 0.072 0.000 0.755 162 E CB 2.251 31.970 29.700 0.033 0.000 1.192 162 E HN 0.344 nan 8.360 nan 0.000 0.422 163 S N 2.540 118.364 115.700 0.207 0.000 2.652 163 S HA 0.249 4.720 4.470 0.000 0.000 0.267 163 S C 0.704 175.324 174.600 0.033 0.000 1.201 163 S CA -0.188 58.158 58.200 0.243 0.000 0.996 163 S CB 1.098 64.443 63.200 0.241 0.000 1.054 163 S HN 0.611 nan 8.310 nan 0.000 0.561 164 Q N -0.808 118.967 119.800 -0.041 0.000 2.140 164 Q HA 0.379 4.719 4.340 0.000 0.000 0.227 164 Q C 0.361 176.349 176.000 -0.020 0.000 0.798 164 Q CA 0.056 55.825 55.803 -0.057 0.000 0.987 164 Q CB 1.421 30.081 28.738 -0.129 0.000 1.161 164 Q HN 0.874 nan 8.270 nan 0.000 0.480 165 G N 0.086 108.894 108.800 0.012 0.000 2.632 165 G HA2 0.453 4.413 3.960 0.000 0.000 0.292 165 G HA3 0.453 4.413 3.960 0.000 0.000 0.292 165 G C -1.140 173.791 174.900 0.052 0.000 1.465 165 G CA -0.438 44.675 45.100 0.022 0.000 0.824 165 G HN -0.021 nan 8.290 nan 0.000 0.509 166 A N 0.214 123.059 122.820 0.043 0.000 2.478 166 A HA 0.429 4.749 4.320 0.000 0.000 0.239 166 A C 0.887 178.493 177.584 0.036 0.000 1.480 166 A CA 0.642 52.714 52.037 0.057 0.000 1.308 166 A CB -0.174 18.861 19.000 0.058 0.000 0.899 166 A HN 0.405 nan 8.150 nan 0.000 0.600 167 Q N -1.148 118.673 119.800 0.035 0.000 1.921 167 Q HA 0.038 4.379 4.340 0.000 0.000 0.192 167 Q C -0.640 175.389 176.000 0.047 0.000 0.755 167 Q CA -0.067 55.727 55.803 -0.016 0.000 0.904 167 Q CB 0.081 28.767 28.738 -0.087 0.000 1.222 167 Q HN 0.856 nan 8.270 nan 0.000 0.417 168 H N 1.121 120.175 119.070 -0.027 0.000 2.723 168 H HA 0.407 4.963 4.556 0.000 0.000 0.294 168 H C -0.262 175.072 175.328 0.010 0.000 1.079 168 H CA -0.058 55.956 56.048 -0.057 0.000 1.411 168 H CB 0.086 29.797 29.762 -0.085 0.000 1.439 168 H HN -0.038 nan 8.280 nan 0.000 0.474 169 L N 4.349 125.372 121.223 -0.333 0.000 2.464 169 L HA 0.076 4.416 4.340 0.000 0.000 0.264 169 L C 1.622 178.329 176.870 -0.271 0.000 1.199 169 L CA -0.348 54.376 54.840 -0.194 0.000 0.818 169 L CB 0.454 42.492 42.059 -0.035 0.000 1.102 169 L HN 0.741 nan 8.230 nan 0.000 0.473 170 N N 0.395 119.095 118.700 -0.001 0.000 2.207 170 N HA -0.035 4.705 4.740 0.000 0.000 0.182 170 N C -0.161 175.502 175.510 0.255 0.000 1.020 170 N CA 1.007 54.170 53.050 0.187 0.000 0.858 170 N CB 0.283 38.922 38.487 0.253 0.000 0.991 170 N HN 0.605 nan 8.380 nan 0.000 0.427 171 E N 0.210 120.473 120.200 0.105 0.000 2.158 171 E HA 0.335 4.685 4.350 0.000 0.000 0.271 171 E C -1.066 175.517 176.600 -0.027 0.000 0.911 171 E CA -0.514 55.801 56.400 -0.141 0.000 0.767 171 E CB 1.250 30.863 29.700 -0.145 0.000 1.120 171 E HN 0.081 nan 8.360 nan 0.000 0.405 172 F N -1.399 118.389 119.950 -0.269 0.000 2.626 172 F HA 0.576 5.103 4.527 0.000 0.000 0.311 172 F C -0.592 175.112 175.800 -0.161 0.000 1.088 172 F CA -1.155 56.748 58.000 -0.161 0.000 0.949 172 F CB 1.155 40.100 39.000 -0.091 0.000 1.322 172 F HN -0.014 nan 8.300 nan 0.000 0.461 173 T N 4.161 118.732 114.554 0.030 0.000 2.771 173 T HA 0.558 4.909 4.350 0.000 0.000 0.281 173 T C -0.254 174.487 174.700 0.067 0.000 0.982 173 T CA -0.524 61.550 62.100 -0.044 0.000 0.978 173 T CB 0.895 69.749 68.868 -0.024 0.000 0.930 173 T HN 0.417 nan 8.240 nan 0.000 0.447 174 M N 3.093 122.700 119.600 0.012 0.000 2.644 174 M HA 0.598 5.078 4.480 0.000 0.000 0.316 174 M C -0.958 175.386 176.300 0.074 0.000 1.200 174 M CA -1.364 53.991 55.300 0.092 0.000 0.944 174 M CB 1.740 34.393 32.600 0.089 0.000 1.691 174 M HN 0.445 nan 8.290 nan 0.000 0.471 175 L N 3.119 124.422 121.223 0.133 0.000 2.457 175 L HA 0.520 4.860 4.340 0.000 0.000 0.266 175 L C -1.738 175.257 176.870 0.209 0.000 0.979 175 L CA -0.275 54.651 54.840 0.143 0.000 0.857 175 L CB 0.873 42.976 42.059 0.073 0.000 1.213 175 L HN 0.623 nan 8.230 nan 0.000 0.418 176 N N 4.987 123.780 118.700 0.155 0.000 2.372 176 N HA 0.790 5.530 4.740 0.000 0.000 0.291 176 N C -1.187 174.439 175.510 0.194 0.000 1.024 176 N CA -0.361 52.766 53.050 0.129 0.000 0.873 176 N CB 1.829 40.316 38.487 0.001 0.000 1.206 176 N HN 0.707 nan 8.380 nan 0.000 0.486 177 L N -0.521 120.829 121.223 0.212 0.000 2.381 177 L HA 0.940 5.280 4.340 0.000 0.000 0.268 177 L C -0.444 176.635 176.870 0.348 0.000 0.997 177 L CA -0.768 54.245 54.840 0.289 0.000 0.818 177 L CB 2.142 44.220 42.059 0.031 0.000 1.310 177 L HN 0.546 nan 8.230 nan 0.000 0.416 178 T N -1.322 113.534 114.554 0.503 0.000 2.841 178 T HA 0.603 4.953 4.350 0.000 0.000 0.296 178 T C -1.154 173.856 174.700 0.516 0.000 1.166 178 T CA -0.674 61.730 62.100 0.506 0.000 1.007 178 T CB 2.150 71.345 68.868 0.545 0.000 1.253 178 T HN 0.946 nan 8.240 nan 0.000 0.511 179 E N 0.744 121.169 120.200 0.375 0.000 2.281 179 E HA 0.514 4.864 4.350 0.000 0.000 0.266 179 E C -1.906 174.692 176.600 -0.004 0.000 0.893 179 E CA -0.892 55.609 56.400 0.168 0.000 0.798 179 E CB 1.731 31.530 29.700 0.166 0.000 1.245 179 E HN 0.618 nan 8.360 nan 0.000 0.410 180 L N 4.359 125.448 121.223 -0.223 0.000 2.275 180 L HA 0.676 5.016 4.340 0.000 0.000 0.288 180 L C 0.729 177.504 176.870 -0.158 0.000 1.046 180 L CA 1.064 55.645 54.840 -0.432 0.000 0.805 180 L CB 1.284 42.852 42.059 -0.817 0.000 1.193 180 L HN 0.809 nan 8.230 nan 0.000 0.426 181 G N 1.805 110.557 108.800 -0.080 0.000 2.184 181 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 181 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 181 G C 0.305 175.205 174.900 0.000 0.000 0.995 181 G CA -0.012 45.074 45.100 -0.024 0.000 0.651 181 G HN 0.772 nan 8.290 nan 0.000 0.511 182 T N 3.996 118.557 114.554 0.010 0.000 2.871 182 T HA 0.413 4.763 4.350 0.000 0.000 0.296 182 T C -1.836 172.869 174.700 0.008 0.000 0.998 182 T CA 0.093 62.206 62.100 0.023 0.000 1.162 182 T CB 1.263 70.153 68.868 0.036 0.000 0.947 182 T HN 0.290 nan 8.240 nan 0.000 0.536 183 P HA 0.109 nan 4.420 nan 0.000 0.267 183 P C 1.171 178.472 177.300 0.001 0.000 1.205 183 P CA -0.239 62.867 63.100 0.010 0.000 0.765 183 P CB 0.664 32.375 31.700 0.018 0.000 0.828 184 L N 2.918 124.137 121.223 -0.007 0.000 2.011 184 L HA -0.304 4.037 4.340 0.000 0.000 0.225 184 L C 2.131 179.002 176.870 0.002 0.000 1.084 184 L CA 2.257 57.086 54.840 -0.018 0.000 0.791 184 L CB -1.171 40.880 42.059 -0.012 0.000 0.898 184 L HN 0.414 nan 8.230 nan 0.000 0.440 185 E N -0.304 119.906 120.200 0.018 0.000 2.472 185 E HA -0.162 4.188 4.350 0.000 0.000 0.200 185 E C 1.451 178.079 176.600 0.046 0.000 1.046 185 E CA 0.834 57.256 56.400 0.036 0.000 0.871 185 E CB -0.221 29.495 29.700 0.027 0.000 0.806 185 E HN 0.552 nan 8.360 nan 0.000 0.533 186 E N 0.366 120.585 120.200 0.032 0.000 2.476 186 E HA 0.145 4.495 4.350 0.000 0.000 0.199 186 E C 1.460 178.077 176.600 0.028 0.000 1.021 186 E CA -0.296 56.126 56.400 0.037 0.000 0.907 186 E CB 0.201 29.922 29.700 0.035 0.000 0.974 186 E HN 0.178 nan 8.360 nan 0.000 0.489 187 R N 0.512 121.008 120.500 -0.008 0.000 2.112 187 R HA -0.174 4.167 4.340 0.000 0.000 0.242 187 R C 2.080 178.317 176.300 -0.104 0.000 1.137 187 R CA 1.477 57.528 56.100 -0.082 0.000 0.944 187 R CB -0.338 29.850 30.300 -0.187 0.000 0.857 187 R HN 0.328 nan 8.270 nan 0.000 0.435 188 H N -0.245 118.819 119.070 -0.011 0.000 2.353 188 H HA -0.119 4.438 4.556 0.000 0.000 0.300 188 H C 2.232 177.552 175.328 -0.014 0.000 1.090 188 H CA 1.574 57.616 56.048 -0.011 0.000 1.327 188 H CB 0.016 29.770 29.762 -0.015 0.000 1.383 188 H HN 0.178 nan 8.280 nan 0.000 0.508 189 Q N 1.397 121.258 119.800 0.102 0.000 2.084 189 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 189 Q C 2.384 178.374 176.000 -0.016 0.000 0.978 189 Q CA 1.468 57.291 55.803 0.032 0.000 0.844 189 Q CB -0.100 28.653 28.738 0.025 0.000 0.898 189 Q HN 0.097 nan 8.270 nan 0.000 0.426 190 R N -0.417 120.085 120.500 0.004 0.000 2.120 190 R HA 0.013 4.353 4.340 0.000 0.000 0.234 190 R C 2.069 178.364 176.300 -0.009 0.000 1.123 190 R CA 1.208 57.310 56.100 0.004 0.000 0.975 190 R CB -0.539 29.805 30.300 0.074 0.000 0.866 190 R HN 0.420 nan 8.270 nan 0.000 0.446 191 L N 0.044 121.273 121.223 0.009 0.000 2.083 191 L HA -0.135 4.205 4.340 0.000 0.000 0.209 191 L C 2.476 179.349 176.870 0.005 0.000 1.083 191 L CA 1.801 56.654 54.840 0.022 0.000 0.752 191 L CB -0.454 41.613 42.059 0.014 0.000 0.899 191 L HN 0.415 nan 8.230 nan 0.000 0.433 192 E N 0.138 120.331 120.200 -0.012 0.000 2.047 192 E HA -0.238 4.112 4.350 0.000 0.000 0.191 192 E C 1.620 178.131 176.600 -0.149 0.000 0.987 192 E CA 1.396 57.787 56.400 -0.016 0.000 0.799 192 E CB 0.138 29.825 29.700 -0.022 0.000 0.752 192 E HN 0.413 nan 8.360 nan 0.000 0.449 193 D N 0.451 120.651 120.400 -0.333 0.000 2.106 193 D HA -0.220 4.420 4.640 0.000 0.000 0.191 193 D C 2.101 177.841 176.300 -0.933 0.000 0.997 193 D CA 1.463 54.941 54.000 -0.870 0.000 0.834 193 D CB -0.335 39.771 40.800 -1.157 0.000 0.956 193 D HN 0.320 nan 8.370 nan 0.000 0.448 194 M N 0.668 120.031 119.600 -0.395 0.000 2.080 194 M HA -0.184 4.297 4.480 0.000 0.000 0.260 194 M C 2.414 178.740 176.300 0.044 0.000 1.068 194 M CA 1.718 57.017 55.300 -0.001 0.000 1.109 194 M CB -0.315 32.379 32.600 0.156 0.000 1.342 194 M HN -0.011 nan 8.290 nan 0.000 0.405 195 A N 0.161 123.019 122.820 0.064 0.000 1.908 195 A HA -0.211 4.110 4.320 0.000 0.000 0.218 195 A C 2.188 179.763 177.584 -0.016 0.000 1.181 195 A CA 1.975 54.077 52.037 0.108 0.000 0.627 195 A CB -0.790 18.280 19.000 0.116 0.000 0.818 195 A HN 0.479 nan 8.150 nan 0.000 0.445 196 R N -1.367 119.156 120.500 0.039 0.000 2.070 196 R HA -0.177 4.163 4.340 0.000 0.000 0.233 196 R C 2.051 178.379 176.300 0.047 0.000 1.137 196 R CA 1.817 57.970 56.100 0.088 0.000 0.945 196 R CB -0.354 29.902 30.300 -0.073 0.000 0.845 196 R HN 0.690 nan 8.270 nan 0.000 0.430 197 W N 0.304 121.587 121.300 -0.028 0.000 2.318 197 W HA -0.163 4.498 4.660 0.000 0.000 0.313 197 W C 2.154 178.540 176.519 -0.221 0.000 1.221 197 W CA 0.684 57.959 57.345 -0.117 0.000 1.266 197 W CB -1.071 28.294 29.460 -0.159 0.000 1.150 197 W HN 0.029 nan 8.180 nan 0.000 0.496 198 V N 0.503 120.367 119.914 -0.084 0.000 2.255 198 V HA -0.273 3.847 4.120 0.000 0.000 0.243 198 V C 2.395 178.288 176.094 -0.335 0.000 1.038 198 V CA 1.567 63.644 62.300 -0.372 0.000 1.008 198 V CB -1.221 30.102 31.823 -0.834 0.000 0.645 198 V HN 0.042 nan 8.190 nan 0.000 0.449 199 L N -0.349 120.691 121.223 -0.305 0.000 2.083 199 L HA -0.141 4.199 4.340 0.000 0.000 0.209 199 L C 2.767 179.581 176.870 -0.093 0.000 1.083 199 L CA 1.301 55.987 54.840 -0.257 0.000 0.752 199 L CB -0.631 41.127 42.059 -0.502 0.000 0.899 199 L HN 0.351 nan 8.230 nan 0.000 0.433 200 E N 0.333 120.529 120.200 -0.007 0.000 2.072 200 E HA -0.180 4.170 4.350 0.000 0.000 0.191 200 E C 2.311 178.908 176.600 -0.004 0.000 0.985 200 E CA 1.361 57.788 56.400 0.046 0.000 0.801 200 E CB -0.189 29.566 29.700 0.091 0.000 0.750 200 E HN 0.448 nan 8.360 nan 0.000 0.452 201 A N 1.106 123.901 122.820 -0.043 0.000 2.070 201 A HA -0.050 4.271 4.320 0.000 0.000 0.220 201 A C 2.216 179.748 177.584 -0.086 0.000 1.159 201 A CA 1.705 53.699 52.037 -0.072 0.000 0.656 201 A CB -0.265 18.662 19.000 -0.121 0.000 0.800 201 A HN 0.225 nan 8.150 nan 0.000 0.453 202 A N -1.985 120.773 122.820 -0.103 0.000 2.238 202 A HA 0.434 4.754 4.320 0.000 0.000 0.210 202 A C 1.650 179.205 177.584 -0.049 0.000 1.179 202 A CA 1.102 53.083 52.037 -0.094 0.000 0.827 202 A CB -0.664 18.255 19.000 -0.134 0.000 0.856 202 A HN 1.861 nan 8.150 nan 0.000 0.488 203 G N -0.667 108.117 108.800 -0.026 0.000 2.142 203 G HA2 -0.181 3.780 3.960 0.000 0.000 0.225 203 G HA3 -0.181 3.780 3.960 0.000 0.000 0.225 203 G C -0.131 174.780 174.900 0.018 0.000 1.015 203 G CA 0.215 45.315 45.100 -0.000 0.000 0.716 203 G HN 0.516 nan 8.290 nan 0.000 0.508 204 I N 0.632 121.219 120.570 0.028 0.000 2.466 204 I HA 0.315 4.485 4.170 0.000 0.000 0.279 204 I C 1.477 177.698 176.117 0.172 0.000 1.033 204 I CA -1.044 60.298 61.300 0.070 0.000 1.123 204 I CB 1.130 39.147 38.000 0.027 0.000 1.237 204 I HN 0.255 nan 8.210 nan 0.000 0.460 205 R N 3.817 124.423 120.500 0.177 0.000 2.223 205 R HA 0.188 4.529 4.340 0.000 0.000 0.198 205 R C 0.453 176.876 176.300 0.205 0.000 0.984 205 R CA 0.150 56.376 56.100 0.210 0.000 1.018 205 R CB 0.403 30.759 30.300 0.093 0.000 0.945 205 R HN 0.532 nan 8.270 nan 0.000 0.479 206 E N 1.077 121.397 120.200 0.199 0.000 2.197 206 E HA 0.345 4.695 4.350 0.000 0.000 0.281 206 E C -1.397 175.383 176.600 0.299 0.000 0.995 206 E CA -0.753 55.711 56.400 0.107 0.000 0.808 206 E CB 0.696 30.431 29.700 0.059 0.000 1.093 206 E HN 0.179 nan 8.360 nan 0.000 0.394 207 F N 0.876 120.830 119.950 0.006 0.000 2.728 207 F HA 0.293 4.820 4.527 0.001 0.000 0.315 207 F C -1.485 174.316 175.800 0.001 0.000 1.096 207 F CA -1.077 56.928 58.000 0.008 0.000 0.997 207 F CB 0.563 39.576 39.000 0.021 0.000 1.252 207 F HN 0.351 nan 8.300 nan 0.000 0.458 208 E N 1.803 122.073 120.200 0.118 0.000 2.212 208 E HA 0.586 4.936 4.350 0.000 0.000 0.270 208 E C -1.582 175.096 176.600 0.130 0.000 0.956 208 E CA -1.166 55.253 56.400 0.031 0.000 0.825 208 E CB 2.059 31.767 29.700 0.014 0.000 1.167 208 E HN 0.861 nan 8.360 nan 0.000 0.400 209 L N 4.996 126.267 121.223 0.081 0.000 2.828 209 L HA 0.219 4.559 4.340 0.000 0.000 0.233 209 L C -1.104 175.801 176.870 0.060 0.000 1.250 209 L CA -0.355 54.545 54.840 0.100 0.000 1.125 209 L CB 0.575 42.693 42.059 0.099 0.000 1.432 209 L HN 0.308 nan 8.230 nan 0.000 0.444 210 V N 2.293 122.237 119.914 0.050 0.000 2.500 210 V HA -0.057 4.063 4.120 0.000 0.000 0.267 210 V C 1.065 177.186 176.094 0.044 0.000 0.977 210 V CA 0.502 62.824 62.300 0.037 0.000 1.151 210 V CB -0.970 30.872 31.823 0.032 0.000 1.013 210 V HN 0.655 nan 8.190 nan 0.000 0.467 211 T N 5.460 120.042 114.554 0.047 0.000 2.802 211 T HA 0.386 4.737 4.350 0.000 0.000 0.305 211 T C 0.072 174.808 174.700 0.060 0.000 1.053 211 T CA -0.088 62.053 62.100 0.068 0.000 1.058 211 T CB 1.220 70.128 68.868 0.067 0.000 0.988 211 T HN 0.877 nan 8.240 nan 0.000 0.539 212 E N -0.534 119.711 120.200 0.076 0.000 2.429 212 E HA 0.506 4.856 4.350 0.000 0.000 0.280 212 E C -1.848 174.802 176.600 0.084 0.000 1.068 212 E CA -0.682 55.762 56.400 0.074 0.000 0.837 212 E CB 1.764 31.515 29.700 0.085 0.000 1.357 212 E HN 0.504 nan 8.360 nan 0.000 0.455 213 S N 0.929 116.675 115.700 0.077 0.000 2.652 213 S HA 0.494 4.964 4.470 0.000 0.000 0.273 213 S C -1.696 172.940 174.600 0.060 0.000 1.172 213 S CA -0.423 57.820 58.200 0.072 0.000 1.009 213 S CB 1.202 64.432 63.200 0.051 0.000 1.094 213 S HN 0.393 nan 8.310 nan 0.000 0.471 214 S N 2.495 118.239 115.700 0.074 0.000 2.648 214 S HA 0.463 4.933 4.470 0.000 0.000 0.305 214 S C 1.198 175.816 174.600 0.030 0.000 1.094 214 S CA -0.459 57.748 58.200 0.012 0.000 0.983 214 S CB 1.628 64.773 63.200 -0.091 0.000 1.101 214 S HN 0.760 nan 8.310 nan 0.000 0.514 215 V N 1.992 121.901 119.914 -0.008 0.000 2.332 215 V HA -0.101 4.019 4.120 0.000 0.000 0.248 215 V C 1.657 177.824 176.094 0.122 0.000 1.055 215 V CA 2.636 64.953 62.300 0.028 0.000 1.038 215 V CB -0.135 31.675 31.823 -0.021 0.000 0.651 215 V HN 0.661 nan 8.190 nan 0.000 0.450 216 V N -0.647 119.313 119.914 0.077 0.000 2.403 216 V HA -0.111 4.009 4.120 0.000 0.000 0.228 216 V C 2.072 178.498 176.094 0.554 0.000 1.082 216 V CA 1.623 64.096 62.300 0.288 0.000 1.073 216 V CB -0.862 31.001 31.823 0.068 0.000 0.696 216 V HN 0.625 nan 8.190 nan 0.000 0.485 217 Y N 1.509 121.975 120.300 0.277 0.000 2.215 217 Y HA -0.106 4.444 4.550 0.000 0.000 0.282 217 Y C 1.750 177.703 175.900 0.087 0.000 1.207 217 Y CA 0.756 58.977 58.100 0.203 0.000 1.196 217 Y CB -0.871 37.669 38.460 0.133 0.000 0.969 217 Y HN 0.734 nan 8.280 nan 0.000 0.528 218 G N 0.436 109.352 108.800 0.193 0.000 2.553 218 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 218 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 218 G C -0.811 174.125 174.900 0.061 0.000 1.277 218 G CA -0.126 44.988 45.100 0.024 0.000 0.910 218 G HN 0.279 nan 8.290 nan 0.000 0.576 219 D N 2.087 122.491 120.400 0.006 0.000 2.600 219 D HA 0.342 4.982 4.640 0.000 0.000 0.226 219 D C 0.693 177.016 176.300 0.039 0.000 1.119 219 D CA 0.762 54.780 54.000 0.031 0.000 1.051 219 D CB -0.235 40.567 40.800 0.003 0.000 1.106 219 D HN 0.391 nan 8.370 nan 0.000 0.491 220 T N 0.501 115.108 114.554 0.088 0.000 2.889 220 T HA 0.294 4.645 4.350 0.000 0.000 0.291 220 T C 0.510 175.245 174.700 0.059 0.000 0.995 220 T CA -0.418 61.730 62.100 0.081 0.000 1.092 220 T CB 2.019 70.962 68.868 0.124 0.000 0.954 220 T HN -0.088 nan 8.240 nan 0.000 0.506 221 V N 2.735 122.665 119.914 0.026 0.000 2.581 221 V HA 0.465 4.585 4.120 0.000 0.000 0.303 221 V C -0.644 175.442 176.094 -0.014 0.000 1.041 221 V CA -0.737 61.576 62.300 0.022 0.000 0.907 221 V CB 2.112 33.947 31.823 0.020 0.000 0.994 221 V HN 0.848 nan 8.190 nan 0.000 0.442 222 D N 1.981 122.378 120.400 -0.005 0.000 2.620 222 D HA 0.471 5.111 4.640 0.000 0.000 0.252 222 D C -0.713 175.578 176.300 -0.015 0.000 1.207 222 D CA -0.109 53.871 54.000 -0.033 0.000 0.884 222 D CB 2.049 42.840 40.800 -0.015 0.000 1.262 222 D HN 0.263 nan 8.370 nan 0.000 0.552 223 V N 3.997 123.877 119.914 -0.058 0.000 2.461 223 V HA 0.510 4.630 4.120 0.000 0.000 0.275 223 V C 0.284 176.385 176.094 0.011 0.000 1.047 223 V CA -0.027 62.274 62.300 0.001 0.000 0.955 223 V CB 0.647 32.414 31.823 -0.094 0.000 0.988 223 V HN 0.504 nan 8.190 nan 0.000 0.471 224 M N 4.171 123.825 119.600 0.089 0.000 2.531 224 M HA 0.501 4.981 4.480 0.000 0.000 0.286 224 M C -0.668 175.703 176.300 0.119 0.000 1.232 224 M CA -0.692 54.651 55.300 0.070 0.000 0.877 224 M CB 3.017 35.641 32.600 0.039 0.000 1.726 224 M HN 0.422 nan 8.290 nan 0.000 0.463 225 K N 1.409 121.861 120.400 0.087 0.000 2.533 225 K HA 0.519 4.840 4.320 0.000 0.000 0.207 225 K C 0.293 176.926 176.600 0.053 0.000 1.052 225 K CA 0.525 56.867 56.287 0.092 0.000 1.030 225 K CB 0.204 32.756 32.500 0.087 0.000 1.522 225 K HN 0.895 nan 8.250 nan 0.000 0.543 226 G N 3.130 111.957 108.800 0.045 0.000 2.779 226 G HA2 -0.349 3.611 3.960 0.000 0.000 0.284 226 G HA3 -0.349 3.611 3.960 0.000 0.000 0.284 226 G C 0.459 175.372 174.900 0.023 0.000 1.326 226 G CA 0.429 45.546 45.100 0.029 0.000 0.983 226 G HN 0.597 nan 8.290 nan 0.000 0.555 227 D N 0.880 121.290 120.400 0.017 0.000 2.338 227 D HA 0.290 4.931 4.640 0.000 0.000 0.208 227 D C 1.217 177.520 176.300 0.006 0.000 0.997 227 D CA 0.206 54.212 54.000 0.011 0.000 0.880 227 D CB 0.111 40.916 40.800 0.008 0.000 0.980 227 D HN 0.471 nan 8.370 nan 0.000 0.509 228 L N 2.048 123.275 121.223 0.008 0.000 2.367 228 L HA 0.295 4.636 4.340 0.000 0.000 0.275 228 L C 0.349 177.218 176.870 -0.001 0.000 1.129 228 L CA -0.450 54.389 54.840 -0.001 0.000 0.839 228 L CB 0.545 42.605 42.059 0.002 0.000 1.133 228 L HN 0.064 nan 8.230 nan 0.000 0.453 229 E N 3.636 123.825 120.200 -0.019 0.000 2.134 229 E HA 0.302 4.652 4.350 0.000 0.000 0.278 229 E C 0.111 176.683 176.600 -0.046 0.000 0.959 229 E CA -0.684 55.696 56.400 -0.034 0.000 0.783 229 E CB 1.476 31.145 29.700 -0.051 0.000 1.095 229 E HN 0.593 nan 8.360 nan 0.000 0.399 230 L N 2.089 123.283 121.223 -0.050 0.000 2.162 230 L HA 0.242 4.582 4.340 0.000 0.000 0.205 230 L C 0.902 177.696 176.870 -0.126 0.000 1.086 230 L CA 0.877 55.695 54.840 -0.036 0.000 0.778 230 L CB -0.100 41.957 42.059 -0.003 0.000 0.928 230 L HN 0.739 nan 8.230 nan 0.000 0.446 231 A N -1.440 121.215 122.820 -0.275 0.000 2.599 231 A HA 0.744 5.064 4.320 0.000 0.000 0.290 231 A C -1.103 176.282 177.584 -0.333 0.000 1.101 231 A CA -0.414 51.334 52.037 -0.481 0.000 0.674 231 A CB 1.534 19.759 19.000 -1.292 0.000 1.277 231 A HN -0.103 nan 8.150 nan 0.000 0.419 232 S N -0.857 114.656 115.700 -0.312 0.000 2.571 232 S HA 0.816 5.286 4.470 0.000 0.000 0.284 232 S C -0.081 174.413 174.600 -0.177 0.000 1.128 232 S CA -0.040 58.040 58.200 -0.200 0.000 0.970 232 S CB 1.796 64.897 63.200 -0.166 0.000 1.039 232 S HN 1.652 nan 8.310 nan 0.000 0.485 233 G N 0.650 109.383 108.800 -0.110 0.000 2.733 233 G HA2 0.906 4.866 3.960 0.000 0.000 0.288 233 G HA3 0.906 4.866 3.960 0.000 0.000 0.288 233 G C -1.210 173.701 174.900 0.017 0.000 1.373 233 G CA -0.420 44.655 45.100 -0.041 0.000 0.895 233 G HN 0.999 nan 8.290 nan 0.000 0.479 234 A N -0.517 122.361 122.820 0.095 0.000 2.529 234 A HA 0.944 5.264 4.320 0.000 0.000 0.296 234 A C -0.637 176.970 177.584 0.038 0.000 1.205 234 A CA -0.157 51.935 52.037 0.092 0.000 0.671 234 A CB 1.531 20.633 19.000 0.170 0.000 1.301 234 A HN 1.845 nan 8.150 nan 0.000 0.450 235 M N -1.247 118.177 119.600 -0.293 0.000 2.721 235 M HA 0.815 5.295 4.480 0.000 0.000 0.271 235 M C -0.279 175.187 176.300 -1.390 0.000 1.259 235 M CA -0.323 54.503 55.300 -0.791 0.000 0.835 235 M CB 1.718 34.052 32.600 -0.444 0.000 1.689 235 M HN 1.351 nan 8.290 nan 0.000 0.470 236 G N 0.223 107.946 108.800 -1.796 0.000 2.630 236 G HA2 0.759 4.719 3.960 0.000 0.000 0.296 236 G HA3 0.759 4.719 3.960 0.000 0.000 0.296 236 G C -3.295 171.245 174.900 -0.599 0.000 1.285 236 G CA -1.833 42.482 45.100 -1.308 0.000 0.958 236 G HN 0.460 nan 8.290 nan 0.000 0.479 237 P HA 0.003 nan 4.420 nan 0.000 0.261 237 P C -0.606 176.640 177.300 -0.090 0.000 1.173 237 P CA 0.667 63.719 63.100 -0.079 0.000 0.760 237 P CB 0.202 31.909 31.700 0.011 0.000 0.783 238 H N 3.841 122.894 119.070 -0.029 0.000 2.717 238 H HA 0.149 4.705 4.556 0.000 0.000 0.366 238 H C 0.736 176.121 175.328 0.095 0.000 1.132 238 H CA -0.748 55.256 56.048 -0.073 0.000 1.180 238 H CB 1.089 30.892 29.762 0.068 0.000 1.678 238 H HN 0.281 nan 8.280 nan 0.000 0.537 239 F N 2.969 122.940 119.950 0.036 0.000 2.449 239 F HA -0.050 4.477 4.527 0.000 0.000 0.299 239 F C 1.211 177.217 175.800 0.343 0.000 1.092 239 F CA 0.527 58.625 58.000 0.162 0.000 1.446 239 F CB -0.907 38.120 39.000 0.044 0.000 1.084 239 F HN 0.342 nan 8.300 nan 0.000 0.567 240 L N 0.150 121.937 121.223 0.939 0.000 2.558 240 L HA 0.006 4.347 4.340 0.000 0.000 0.225 240 L C 1.542 178.738 176.870 0.543 0.000 1.128 240 L CA 0.308 55.605 54.840 0.761 0.000 0.868 240 L CB -0.591 41.925 42.059 0.763 0.000 1.006 240 L HN 0.014 nan 8.230 nan 0.000 0.454 241 D N 0.307 121.055 120.400 0.581 0.000 2.218 241 D HA -0.204 4.437 4.640 0.000 0.000 0.204 241 D C 1.896 178.352 176.300 0.260 0.000 0.976 241 D CA 0.897 55.185 54.000 0.480 0.000 0.853 241 D CB 0.219 41.332 40.800 0.522 0.000 0.939 241 D HN 0.241 nan 8.370 nan 0.000 0.481 242 E N 1.595 121.953 120.200 0.263 0.000 2.023 242 E HA -0.151 4.199 4.350 0.000 0.000 0.196 242 E C 1.757 178.399 176.600 0.071 0.000 1.003 242 E CA 1.339 57.853 56.400 0.190 0.000 0.809 242 E CB -0.025 29.797 29.700 0.202 0.000 0.755 242 E HN 0.093 nan 8.360 nan 0.000 0.449 243 K N -1.154 119.252 120.400 0.010 0.000 2.280 243 K HA -0.147 4.173 4.320 0.000 0.000 0.202 243 K C 1.606 177.963 176.600 -0.404 0.000 1.047 243 K CA 1.285 57.453 56.287 -0.199 0.000 0.942 243 K CB -0.219 32.113 32.500 -0.279 0.000 0.739 243 K HN 0.311 nan 8.250 nan 0.000 0.457 244 W N 0.948 122.131 121.300 -0.195 0.000 3.278 244 W HA 0.089 4.750 4.660 0.000 0.000 0.308 244 W C -0.343 176.072 176.519 -0.173 0.000 1.253 244 W CA -0.176 57.007 57.345 -0.270 0.000 1.759 244 W CB 0.461 29.508 29.460 -0.688 0.000 1.093 244 W HN 0.042 nan 8.180 nan 0.000 0.648 245 E N 0.505 120.669 120.200 -0.059 0.000 2.340 245 E HA -0.202 4.148 4.350 0.000 0.000 0.240 245 E C -0.491 175.769 176.600 -0.567 0.000 1.154 245 E CA 0.108 56.315 56.400 -0.322 0.000 0.717 245 E CB -1.658 27.971 29.700 -0.118 0.000 1.250 245 E HN 0.038 nan 8.360 nan 0.000 0.386 246 I N 0.307 120.631 120.570 -0.410 0.000 2.377 246 I HA 0.246 4.416 4.170 0.000 0.000 0.293 246 I C 0.752 176.665 176.117 -0.340 0.000 0.987 246 I CA -0.206 60.977 61.300 -0.195 0.000 1.185 246 I CB 0.637 38.816 38.000 0.298 0.000 1.341 246 I HN 0.098 nan 8.210 nan 0.000 0.455 247 F N 2.430 122.496 119.950 0.195 0.000 2.772 247 F HA 0.275 4.802 4.527 0.001 0.000 0.316 247 F C 0.437 176.307 175.800 0.116 0.000 1.114 247 F CA -0.461 57.629 58.000 0.149 0.000 1.191 247 F CB 0.910 39.976 39.000 0.110 0.000 1.065 247 F HN 0.331 nan 8.300 nan 0.000 0.534 248 D N 2.106 122.646 120.400 0.234 0.000 2.340 248 D HA 0.283 4.923 4.640 0.000 0.000 0.240 248 D C -2.480 173.907 176.300 0.145 0.000 1.001 248 D CA -1.274 52.814 54.000 0.146 0.000 0.888 248 D CB 2.238 43.076 40.800 0.064 0.000 1.310 248 D HN -0.162 nan 8.370 nan 0.000 0.474 249 P HA 0.214 nan 4.420 nan 0.000 0.274 249 P C -0.451 176.836 177.300 -0.022 0.000 1.246 249 P CA -0.380 62.672 63.100 -0.080 0.000 0.795 249 P CB 1.029 32.682 31.700 -0.079 0.000 1.006 250 W N -0.374 120.856 121.300 -0.118 0.000 2.895 250 W HA 0.526 5.186 4.660 0.001 0.000 0.377 250 W C -2.109 174.375 176.519 -0.058 0.000 1.191 250 W CA -1.092 56.154 57.345 -0.166 0.000 1.179 250 W CB 0.619 29.827 29.460 -0.420 0.000 1.469 250 W HN 0.340 nan 8.180 nan 0.000 0.577 251 V N -0.797 119.424 119.914 0.513 0.000 2.971 251 V HA 1.031 5.152 4.120 0.000 0.000 0.309 251 V C -0.612 175.808 176.094 0.543 0.000 1.130 251 V CA -0.315 62.235 62.300 0.416 0.000 0.964 251 V CB 1.282 33.211 31.823 0.176 0.000 1.029 251 V HN 1.359 nan 8.190 nan 0.000 0.427 252 G N 1.992 111.059 108.800 0.444 0.000 2.742 252 G HA2 0.705 4.665 3.960 0.000 0.000 0.296 252 G HA3 0.705 4.665 3.960 0.000 0.000 0.296 252 G C -2.398 172.598 174.900 0.159 0.000 1.436 252 G CA -0.760 44.521 45.100 0.302 0.000 0.928 252 G HN 0.942 nan 8.290 nan 0.000 0.520 253 L N 0.701 121.989 121.223 0.109 0.000 2.436 253 L HA 0.823 5.163 4.340 0.000 0.000 0.268 253 L C 0.315 177.165 176.870 -0.034 0.000 0.974 253 L CA -0.405 54.423 54.840 -0.020 0.000 0.826 253 L CB 2.315 44.375 42.059 0.001 0.000 1.291 253 L HN 0.838 nan 8.230 nan 0.000 0.406 254 G N 2.824 111.512 108.800 -0.186 0.000 2.487 254 G HA2 0.612 4.572 3.960 0.000 0.000 0.314 254 G HA3 0.612 4.572 3.960 0.000 0.000 0.314 254 G C -1.458 173.318 174.900 -0.206 0.000 1.267 254 G CA -0.187 44.864 45.100 -0.082 0.000 0.937 254 G HN 0.232 nan 8.290 nan 0.000 0.481 255 F N 1.067 121.004 119.950 -0.021 0.000 2.480 255 F HA 0.606 5.133 4.527 0.000 0.000 0.329 255 F C 0.830 176.634 175.800 0.007 0.000 1.091 255 F CA -0.971 57.012 58.000 -0.030 0.000 0.972 255 F CB 2.592 41.556 39.000 -0.059 0.000 1.150 255 F HN 0.537 nan 8.300 nan 0.000 0.467 256 G N 3.353 112.262 108.800 0.183 0.000 2.404 256 G HA2 0.412 4.372 3.960 0.000 0.000 0.316 256 G HA3 0.412 4.372 3.960 0.000 0.000 0.316 256 G C 0.709 175.685 174.900 0.125 0.000 1.074 256 G CA -0.435 44.757 45.100 0.153 0.000 0.989 256 G HN 0.775 nan 8.290 nan 0.000 0.430 257 L N 1.732 123.020 121.223 0.107 0.000 2.079 257 L HA -0.127 4.214 4.340 0.000 0.000 0.210 257 L C 2.620 179.510 176.870 0.034 0.000 1.081 257 L CA 1.138 56.009 54.840 0.051 0.000 0.752 257 L CB -0.162 41.911 42.059 0.022 0.000 0.896 257 L HN 0.433 nan 8.230 nan 0.000 0.433 258 E N 0.116 120.343 120.200 0.046 0.000 2.110 258 E HA -0.170 4.180 4.350 0.000 0.000 0.193 258 E C 2.298 178.905 176.600 0.012 0.000 0.988 258 E CA 0.997 57.412 56.400 0.024 0.000 0.804 258 E CB -0.069 29.651 29.700 0.035 0.000 0.745 258 E HN 0.341 nan 8.360 nan 0.000 0.458 259 R N -0.184 120.329 120.500 0.021 0.000 2.066 259 R HA -0.097 4.243 4.340 0.000 0.000 0.232 259 R C 2.113 178.419 176.300 0.009 0.000 1.131 259 R CA 0.865 56.970 56.100 0.008 0.000 0.955 259 R CB -0.431 29.875 30.300 0.009 0.000 0.851 259 R HN 0.115 nan 8.270 nan 0.000 0.432 260 L N 0.930 122.165 121.223 0.021 0.000 2.042 260 L HA -0.180 4.160 4.340 0.000 0.000 0.210 260 L C 2.233 179.098 176.870 -0.009 0.000 1.076 260 L CA 1.628 56.472 54.840 0.007 0.000 0.749 260 L CB -0.543 41.514 42.059 -0.003 0.000 0.893 260 L HN 0.179 nan 8.230 nan 0.000 0.432 261 L N -2.106 119.111 121.223 -0.011 0.000 2.027 261 L HA -0.240 4.100 4.340 0.000 0.000 0.206 261 L C 2.517 179.374 176.870 -0.021 0.000 1.074 261 L CA 1.312 56.142 54.840 -0.018 0.000 0.745 261 L CB -0.426 41.622 42.059 -0.018 0.000 0.898 261 L HN 0.339 nan 8.230 nan 0.000 0.433 262 M N 0.339 119.926 119.600 -0.021 0.000 2.126 262 M HA -0.247 4.234 4.480 0.000 0.000 0.259 262 M C 2.073 178.362 176.300 -0.019 0.000 1.073 262 M CA 1.995 57.279 55.300 -0.026 0.000 1.103 262 M CB -0.174 32.410 32.600 -0.027 0.000 1.284 262 M HN 0.081 nan 8.290 nan 0.000 0.420 263 I N -0.175 120.389 120.570 -0.010 0.000 3.294 263 I HA -0.228 3.942 4.170 0.000 0.000 0.287 263 I C 2.178 178.295 176.117 0.001 0.000 1.328 263 I CA 0.561 61.860 61.300 -0.002 0.000 1.375 263 I CB -0.559 37.444 38.000 0.005 0.000 1.045 263 I HN 0.426 nan 8.210 nan 0.000 0.522 264 R N 1.646 122.143 120.500 -0.006 0.000 1.970 264 R HA 0.060 4.400 4.340 0.000 0.000 0.200 264 R C 0.962 177.258 176.300 -0.007 0.000 1.457 264 R CA 0.152 56.249 56.100 -0.005 0.000 1.139 264 R CB 0.070 30.364 30.300 -0.011 0.000 0.977 264 R HN 0.199 nan 8.270 nan 0.000 0.477 265 E N 1.378 121.569 120.200 -0.016 0.000 2.528 265 E HA 0.143 4.494 4.350 0.000 0.000 0.237 265 E C -0.315 176.270 176.600 -0.026 0.000 1.408 265 E CA 0.193 56.579 56.400 -0.022 0.000 1.571 265 E CB -0.021 29.658 29.700 -0.035 0.000 1.395 265 E HN 0.583 nan 8.360 nan 0.000 0.438 266 G N 1.802 110.593 108.800 -0.016 0.000 2.696 266 G HA2 -0.265 3.696 3.960 0.000 0.000 0.342 266 G HA3 -0.265 3.696 3.960 0.000 0.000 0.342 266 G C -0.151 174.736 174.900 -0.023 0.000 0.100 266 G CA 0.475 45.567 45.100 -0.013 0.000 1.213 266 G HN 0.240 nan 8.290 nan 0.000 0.552 267 T N 3.416 117.954 114.554 -0.026 0.000 2.896 267 T HA 0.451 4.802 4.350 0.000 0.000 0.297 267 T C 0.996 175.680 174.700 -0.026 0.000 1.108 267 T CA -0.786 61.294 62.100 -0.034 0.000 1.004 267 T CB 2.066 70.901 68.868 -0.054 0.000 1.159 267 T HN 0.464 nan 8.240 nan 0.000 0.499 268 Q N 0.680 120.469 119.800 -0.019 0.000 1.822 268 Q HA 0.030 4.370 4.340 0.000 0.000 0.251 268 Q C 0.670 176.657 176.000 -0.021 0.000 0.969 268 Q CA 1.135 56.936 55.803 -0.004 0.000 0.875 268 Q CB -0.385 28.364 28.738 0.017 0.000 0.917 268 Q HN 0.569 nan 8.270 nan 0.000 0.428 269 H N 0.712 119.737 119.070 -0.075 0.000 2.562 269 H HA 0.057 4.613 4.556 0.000 0.000 0.352 269 H C 0.774 176.027 175.328 -0.127 0.000 1.125 269 H CA 0.012 56.006 56.048 -0.089 0.000 1.379 269 H CB 1.541 31.240 29.762 -0.104 0.000 1.464 269 H HN 0.023 nan 8.280 nan 0.000 0.563 270 V N 4.504 124.443 119.914 0.043 0.000 3.041 270 V HA -0.151 3.969 4.120 0.000 0.000 0.260 270 V C 2.007 178.131 176.094 0.051 0.000 1.105 270 V CA 1.855 64.171 62.300 0.026 0.000 1.125 270 V CB -0.312 31.506 31.823 -0.009 0.000 0.730 270 V HN 0.815 nan 8.190 nan 0.000 0.479 271 Q N 0.116 120.025 119.800 0.182 0.000 2.472 271 Q HA -0.068 4.272 4.340 0.000 0.000 0.208 271 Q C 1.967 177.737 176.000 -0.384 0.000 0.958 271 Q CA 1.277 57.041 55.803 -0.065 0.000 0.932 271 Q CB -0.439 28.221 28.738 -0.129 0.000 1.007 271 Q HN 0.694 nan 8.270 nan 0.000 0.508 272 S N 0.586 115.971 115.700 -0.525 0.000 2.419 272 S HA -0.083 4.388 4.470 0.000 0.000 0.233 272 S C 1.662 176.003 174.600 -0.433 0.000 1.016 272 S CA 1.106 58.756 58.200 -0.917 0.000 0.974 272 S CB -0.145 62.729 63.200 -0.544 0.000 0.786 272 S HN 0.512 nan 8.310 nan 0.000 0.492 273 M N 0.599 120.073 119.600 -0.209 0.000 2.300 273 M HA 0.463 4.943 4.480 0.000 0.000 0.313 273 M C 0.628 176.904 176.300 -0.040 0.000 0.988 273 M CA -0.106 55.142 55.300 -0.087 0.000 1.012 273 M CB 0.921 33.485 32.600 -0.060 0.000 1.586 273 M HN 0.370 nan 8.290 nan 0.000 0.562 274 A N 1.206 124.000 122.820 -0.044 0.000 2.280 274 A HA 0.469 4.790 4.320 0.000 0.000 0.268 274 A C 0.142 177.730 177.584 0.006 0.000 1.111 274 A CA -0.318 51.714 52.037 -0.009 0.000 0.814 274 A CB 0.342 19.344 19.000 0.003 0.000 1.093 274 A HN 0.429 nan 8.150 nan 0.000 0.498 275 R N 0.090 120.593 120.500 0.005 0.000 2.537 275 R HA 0.292 4.632 4.340 0.000 0.000 0.281 275 R C 0.115 176.435 176.300 0.032 0.000 0.988 275 R CA 0.964 57.070 56.100 0.011 0.000 1.077 275 R CB 0.174 30.470 30.300 -0.006 0.000 0.932 275 R HN 0.739 nan 8.270 nan 0.000 0.409 276 S N 1.791 117.520 115.700 0.048 0.000 2.636 276 S HA 0.370 4.840 4.470 0.000 0.000 0.268 276 S C -0.281 174.351 174.600 0.054 0.000 1.159 276 S CA -0.865 57.378 58.200 0.072 0.000 0.815 276 S CB 1.107 64.397 63.200 0.150 0.000 1.130 276 S HN 0.527 nan 8.310 nan 0.000 0.471 277 L N 1.379 122.626 121.223 0.040 0.000 2.878 277 L HA 0.292 4.632 4.340 0.000 0.000 0.253 277 L C 1.593 178.447 176.870 -0.027 0.000 1.135 277 L CA 0.107 54.950 54.840 0.006 0.000 0.943 277 L CB 0.343 42.399 42.059 -0.005 0.000 1.307 277 L HN 0.564 nan 8.230 nan 0.000 0.545 278 S N -0.962 114.716 115.700 -0.037 0.000 2.458 278 S HA 0.136 4.606 4.470 0.000 0.000 0.223 278 S C -0.020 174.353 174.600 -0.378 0.000 1.019 278 S CA 0.491 58.566 58.200 -0.208 0.000 0.937 278 S CB 0.118 63.166 63.200 -0.254 0.000 0.788 278 S HN 0.159 nan 8.310 nan 0.000 0.511 279 Y N 0.085 120.366 120.300 -0.031 0.000 2.524 279 Y HA 0.701 5.251 4.550 0.000 0.000 0.344 279 Y C -0.608 175.286 175.900 -0.010 0.000 1.012 279 Y CA -1.350 56.735 58.100 -0.025 0.000 1.068 279 Y CB 1.235 39.677 38.460 -0.030 0.000 1.249 279 Y HN -0.069 nan 8.280 nan 0.000 0.468 280 L N 2.733 124.055 121.223 0.165 0.000 2.441 280 L HA 0.436 4.776 4.340 0.000 0.000 0.270 280 L C -0.718 176.229 176.870 0.129 0.000 0.973 280 L CA -0.612 54.293 54.840 0.108 0.000 0.842 280 L CB 1.133 43.230 42.059 0.062 0.000 1.239 280 L HN 0.754 nan 8.230 nan 0.000 0.406 281 D N 4.458 124.925 120.400 0.112 0.000 2.697 281 D HA -0.141 4.499 4.640 0.000 0.000 0.235 281 D C 1.213 177.580 176.300 0.112 0.000 1.167 281 D CA 2.016 56.093 54.000 0.128 0.000 0.656 281 D CB -0.845 40.064 40.800 0.181 0.000 1.025 281 D HN 1.389 nan 8.370 nan 0.000 0.419 282 G N -1.675 107.160 108.800 0.058 0.000 2.184 282 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 282 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 282 G C 0.371 175.319 174.900 0.080 0.000 0.975 282 G CA 0.327 45.418 45.100 -0.014 0.000 0.642 282 G HN 0.932 nan 8.290 nan 0.000 0.536 283 V N 0.735 120.757 119.914 0.180 0.000 2.398 283 V HA 0.637 4.757 4.120 0.000 0.000 0.286 283 V C 0.778 176.982 176.094 0.183 0.000 1.026 283 V CA -1.078 61.324 62.300 0.171 0.000 0.868 283 V CB 1.610 33.499 31.823 0.111 0.000 0.982 283 V HN 0.454 nan 8.190 nan 0.000 0.443 284 R N 3.171 123.717 120.500 0.077 0.000 2.537 284 R HA 0.264 4.604 4.340 0.000 0.000 0.280 284 R C 0.649 176.835 176.300 -0.190 0.000 1.058 284 R CA 0.273 56.186 56.100 -0.313 0.000 1.057 284 R CB 0.274 30.406 30.300 -0.280 0.000 0.973 284 R HN 0.719 nan 8.270 nan 0.000 0.438 285 L N 2.663 123.748 121.223 -0.231 0.000 2.270 285 L HA 0.021 4.361 4.340 0.000 0.000 0.210 285 L C 0.727 177.530 176.870 -0.111 0.000 1.104 285 L CA 0.390 55.152 54.840 -0.131 0.000 0.804 285 L CB -0.421 41.571 42.059 -0.111 0.000 0.937 285 L HN 0.683 nan 8.230 nan 0.000 0.450 286 N N 2.570 121.191 118.700 -0.131 0.000 3.050 286 N HA 0.126 4.867 4.740 0.000 0.000 0.289 286 N C -0.422 175.036 175.510 -0.088 0.000 1.209 286 N CA -0.002 52.990 53.050 -0.096 0.000 1.154 286 N CB -0.230 38.201 38.487 -0.094 0.000 1.444 286 N HN 0.395 nan 8.380 nan 0.000 0.529 287 I N -3.127 117.395 120.570 -0.081 0.000 3.067 287 I HA 0.481 4.651 4.170 0.000 0.000 0.312 287 I C 0.360 176.430 176.117 -0.078 0.000 1.073 287 I CA -1.187 60.063 61.300 -0.084 0.000 1.016 287 I CB 1.064 39.010 38.000 -0.090 0.000 1.227 287 I HN 0.110 nan 8.210 nan 0.000 0.456 288 N N 0.000 118.642 118.700 -0.097 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 288 N CB 0.000 38.402 38.487 -0.141 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667