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 3hek_1_B DATA FIRST_RESID 9 DATA SEQUENCE DQPMEEEEVE TFAFQAEIAQ LMSLIINTFY SNKEIFLREL ISNSSDALDK DATA SEQUENCE IRYESLTDPS KLDSGKELHI NLIPNKQDRT LTIVDTGIGM TKADLINNLG DATA SEQUENCE TIAKSGTKAF MEALQAGADI SMIGQFGVGF YSAYLVAEKV TVITKHNDDE DATA SEQUENCE QYAWESSAGG SFTVRTDTGE PMGRGTKVIL HLKEDQTEYL EERRIKEIVK DATA SEQUENCE KHSQFIGYPI TLFVEKELEH HHH 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.302 176.300 0.003 0.000 2.045 9 D CA 0.000 54.002 54.000 0.003 0.000 0.868 9 D CB 0.000 40.801 40.800 0.002 0.000 0.688 10 Q N 1.983 121.785 119.800 0.003 0.000 2.259 10 Q HA 0.429 4.765 4.340 -0.007 0.000 0.249 10 Q C -1.900 174.103 176.000 0.004 0.000 0.914 10 Q CA -1.290 54.515 55.803 0.003 0.000 0.904 10 Q CB 0.702 29.442 28.738 0.003 0.000 1.213 10 Q HN 0.394 nan 8.270 nan 0.000 0.428 11 P HA 0.113 nan 4.420 nan 0.000 0.272 11 P C 0.265 177.568 177.300 0.006 0.000 1.223 11 P CA -0.061 63.042 63.100 0.005 0.000 0.784 11 P CB 0.754 32.457 31.700 0.005 0.000 0.923 12 M N -0.180 119.425 119.600 0.007 0.000 2.229 12 M HA -0.067 4.408 4.480 -0.007 0.000 0.264 12 M C 0.410 176.715 176.300 0.007 0.000 1.063 12 M CA 1.826 57.130 55.300 0.007 0.000 1.114 12 M CB -0.256 32.350 32.600 0.009 0.000 1.387 12 M HN 0.461 nan 8.290 nan 0.000 0.420 13 E N -0.804 119.401 120.200 0.008 0.000 2.392 13 E HA 0.370 4.716 4.350 -0.007 0.000 0.279 13 E C -1.204 175.401 176.600 0.008 0.000 0.964 13 E CA -0.512 55.893 56.400 0.008 0.000 0.777 13 E CB 2.466 32.171 29.700 0.009 0.000 1.249 13 E HN 0.017 nan 8.360 nan 0.000 0.449 14 E N 1.855 122.060 120.200 0.009 0.000 2.274 14 E HA 0.272 4.617 4.350 -0.007 0.000 0.269 14 E C -1.729 174.878 176.600 0.013 0.000 0.891 14 E CA -0.397 56.009 56.400 0.009 0.000 0.784 14 E CB 1.312 31.016 29.700 0.007 0.000 1.225 14 E HN 0.523 nan 8.360 nan 0.000 0.412 15 E N 3.224 123.434 120.200 0.016 0.000 2.412 15 E HA 0.343 4.688 4.350 -0.007 0.000 0.279 15 E C -0.953 175.661 176.600 0.022 0.000 0.984 15 E CA -1.003 55.411 56.400 0.024 0.000 0.788 15 E CB 1.362 31.081 29.700 0.032 0.000 1.277 15 E HN 0.127 nan 8.360 nan 0.000 0.455 16 E N 0.931 121.148 120.200 0.029 0.000 2.360 16 E HA 0.249 4.595 4.350 -0.007 0.000 0.269 16 E C -0.581 176.037 176.600 0.029 0.000 1.022 16 E CA -0.329 56.083 56.400 0.019 0.000 0.887 16 E CB 1.799 31.512 29.700 0.022 0.000 0.990 16 E HN 0.303 nan 8.360 nan 0.000 0.426 17 V N 3.515 123.432 119.914 0.005 0.000 2.409 17 V HA 0.183 4.299 4.120 -0.007 0.000 0.291 17 V C -0.034 176.033 176.094 -0.046 0.000 1.020 17 V CA -0.643 61.659 62.300 0.005 0.000 0.848 17 V CB 1.539 33.361 31.823 -0.002 0.000 0.990 17 V HN 0.536 nan 8.190 nan 0.000 0.430 18 E N 2.401 122.575 120.200 -0.043 0.000 2.191 18 E HA 0.549 4.895 4.350 -0.007 0.000 0.278 18 E C -0.736 175.703 176.600 -0.269 0.000 0.972 18 E CA -0.510 55.781 56.400 -0.182 0.000 0.804 18 E CB 1.868 31.492 29.700 -0.127 0.000 1.110 18 E HN 0.610 nan 8.360 nan 0.000 0.394 19 T N 3.032 117.320 114.554 -0.445 0.000 2.779 19 T HA 0.448 4.794 4.350 -0.007 0.000 0.280 19 T C -0.849 173.400 174.700 -0.751 0.000 0.987 19 T CA -0.508 61.312 62.100 -0.466 0.000 0.966 19 T CB 0.264 68.946 68.868 -0.310 0.000 0.933 19 T HN 0.203 nan 8.240 nan 0.000 0.442 20 F N 1.491 120.980 119.950 -0.769 0.000 2.522 20 F HA 0.669 5.192 4.527 -0.007 0.000 0.324 20 F C 0.602 175.958 175.800 -0.740 0.000 1.077 20 F CA -1.172 56.336 58.000 -0.820 0.000 0.944 20 F CB 1.275 39.536 39.000 -1.231 0.000 1.175 20 F HN 0.599 nan 8.300 nan 0.000 0.468 21 A N 2.674 125.377 122.820 -0.194 0.000 2.363 21 A HA 0.520 4.836 4.320 -0.007 0.000 0.270 21 A C -0.748 176.866 177.584 0.051 0.000 1.121 21 A CA -0.356 51.636 52.037 -0.074 0.000 0.800 21 A CB -0.124 18.882 19.000 0.009 0.000 1.052 21 A HN 0.538 nan 8.150 nan 0.000 0.493 22 F N 1.300 121.385 119.950 0.225 0.000 2.563 22 F HA 0.089 4.611 4.527 -0.008 0.000 0.363 22 F C 1.437 177.337 175.800 0.167 0.000 1.123 22 F CA 0.779 58.953 58.000 0.289 0.000 1.307 22 F CB 0.569 39.703 39.000 0.225 0.000 1.115 22 F HN 0.612 nan 8.300 nan 0.000 0.592 23 Q N 2.320 122.344 119.800 0.374 0.000 2.386 23 Q HA 0.040 4.376 4.340 -0.007 0.000 0.282 23 Q C 1.005 177.101 176.000 0.160 0.000 1.050 23 Q CA 0.429 56.360 55.803 0.213 0.000 0.918 23 Q CB 1.166 30.009 28.738 0.175 0.000 1.266 23 Q HN 0.898 nan 8.270 nan 0.000 0.423 24 A N 4.532 127.416 122.820 0.106 0.000 1.892 24 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 24 A C 1.729 179.336 177.584 0.038 0.000 1.188 24 A CA 2.167 54.247 52.037 0.071 0.000 0.631 24 A CB -0.354 18.678 19.000 0.053 0.000 0.822 24 A HN 0.897 nan 8.150 nan 0.000 0.447 25 E N -0.413 119.805 120.200 0.030 0.000 2.152 25 E HA -0.075 4.271 4.350 -0.007 0.000 0.192 25 E C 1.854 178.422 176.600 -0.053 0.000 0.983 25 E CA 0.829 57.229 56.400 0.001 0.000 0.818 25 E CB -0.117 29.595 29.700 0.019 0.000 0.758 25 E HN 0.560 nan 8.360 nan 0.000 0.467 26 I N 1.079 121.611 120.570 -0.064 0.000 2.226 26 I HA -0.219 3.946 4.170 -0.007 0.000 0.245 26 I C 2.424 178.346 176.117 -0.324 0.000 1.100 26 I CA 1.173 62.334 61.300 -0.232 0.000 1.374 26 I CB -1.276 36.641 38.000 -0.140 0.000 1.057 26 I HN 0.072 nan 8.210 nan 0.000 0.413 27 A N 0.473 123.205 122.820 -0.148 0.000 1.908 27 A HA -0.248 4.068 4.320 -0.007 0.000 0.218 27 A C 2.265 179.762 177.584 -0.145 0.000 1.181 27 A CA 1.590 53.539 52.037 -0.145 0.000 0.627 27 A CB -0.651 18.372 19.000 0.038 0.000 0.818 27 A HN 0.529 nan 8.150 nan 0.000 0.445 28 Q N -1.222 118.522 119.800 -0.094 0.000 2.079 28 Q HA -0.125 4.211 4.340 -0.007 0.000 0.200 28 Q C 2.120 178.062 176.000 -0.097 0.000 0.974 28 Q CA 1.347 57.106 55.803 -0.073 0.000 0.840 28 Q CB -0.340 28.374 28.738 -0.040 0.000 0.898 28 Q HN 0.595 nan 8.270 nan 0.000 0.430 29 L N 0.494 121.639 121.223 -0.130 0.000 2.012 29 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 29 L C 2.135 178.916 176.870 -0.149 0.000 1.073 29 L CA 1.755 56.521 54.840 -0.122 0.000 0.748 29 L CB -0.290 41.681 42.059 -0.147 0.000 0.891 29 L HN 0.222 nan 8.230 nan 0.000 0.431 30 M N -1.526 117.909 119.600 -0.275 0.000 2.117 30 M HA -0.215 4.261 4.480 -0.007 0.000 0.262 30 M C 2.522 178.724 176.300 -0.162 0.000 1.065 30 M CA 1.975 57.100 55.300 -0.291 0.000 1.114 30 M CB -0.562 31.723 32.600 -0.525 0.000 1.361 30 M HN 0.445 nan 8.290 nan 0.000 0.408 31 S N 0.726 116.346 115.700 -0.132 0.000 2.382 31 S HA -0.099 4.367 4.470 -0.007 0.000 0.228 31 S C 1.807 176.391 174.600 -0.027 0.000 1.027 31 S CA 1.112 59.272 58.200 -0.067 0.000 0.991 31 S CB -0.239 62.929 63.200 -0.053 0.000 0.823 31 S HN 0.392 nan 8.310 nan 0.000 0.469 32 L N 0.731 121.939 121.223 -0.025 0.000 2.056 32 L HA -0.036 4.299 4.340 -0.007 0.000 0.207 32 L C 2.378 179.296 176.870 0.080 0.000 1.078 32 L CA 1.261 56.108 54.840 0.012 0.000 0.749 32 L CB -0.444 41.612 42.059 -0.004 0.000 0.901 32 L HN 0.360 nan 8.230 nan 0.000 0.433 33 I N -0.349 120.268 120.570 0.080 0.000 2.286 33 I HA -0.307 3.858 4.170 -0.007 0.000 0.248 33 I C 2.305 178.511 176.117 0.148 0.000 1.115 33 I CA 1.466 62.856 61.300 0.149 0.000 1.392 33 I CB -0.103 37.960 38.000 0.104 0.000 1.065 33 I HN 0.212 nan 8.210 nan 0.000 0.418 34 I N 0.514 121.135 120.570 0.086 0.000 2.500 34 I HA -0.186 3.979 4.170 -0.007 0.000 0.252 34 I C 1.444 177.601 176.117 0.066 0.000 1.142 34 I CA 1.033 62.383 61.300 0.084 0.000 1.451 34 I CB -0.202 37.834 38.000 0.059 0.000 1.093 34 I HN 0.285 nan 8.210 nan 0.000 0.430 35 N N -0.139 118.589 118.700 0.046 0.000 2.205 35 N HA 0.114 4.850 4.740 -0.007 0.000 0.201 35 N C -0.158 175.351 175.510 -0.000 0.000 1.128 35 N CA 0.296 53.360 53.050 0.024 0.000 0.867 35 N CB 0.887 39.379 38.487 0.009 0.000 0.996 35 N HN 0.133 nan 8.380 nan 0.000 0.503 36 T N 0.668 115.210 114.554 -0.020 0.000 2.829 36 T HA 0.303 4.649 4.350 -0.007 0.000 0.280 36 T C -0.537 173.994 174.700 -0.282 0.000 0.999 36 T CA -0.560 61.437 62.100 -0.172 0.000 0.983 36 T CB 1.586 70.282 68.868 -0.286 0.000 0.968 36 T HN -0.008 nan 8.240 nan 0.000 0.446 37 F N 3.525 123.240 119.950 -0.392 0.000 2.443 37 F HA 0.527 5.050 4.527 -0.007 0.000 0.353 37 F C -1.215 174.234 175.800 -0.585 0.000 1.101 37 F CA -0.256 57.556 58.000 -0.314 0.000 1.226 37 F CB 0.327 39.227 39.000 -0.166 0.000 1.140 37 F HN 0.481 nan 8.300 nan 0.000 0.557 38 Y N 2.336 122.098 120.300 -0.897 0.000 2.524 38 Y HA 0.222 4.767 4.550 -0.007 0.000 0.347 38 Y C 0.788 176.098 175.900 -0.983 0.000 1.005 38 Y CA -0.731 56.972 58.100 -0.661 0.000 1.025 38 Y CB 2.061 40.351 38.460 -0.284 0.000 1.275 38 Y HN 0.539 nan 8.280 nan 0.000 0.460 39 S N -0.621 114.896 115.700 -0.306 0.000 2.593 39 S HA -0.013 4.453 4.470 -0.007 0.000 0.217 39 S C 0.157 174.753 174.600 -0.008 0.000 0.966 39 S CA 0.311 58.438 58.200 -0.121 0.000 0.914 39 S CB -0.414 62.868 63.200 0.136 0.000 0.776 39 S HN 0.703 nan 8.310 nan 0.000 0.523 40 N N 0.627 119.327 118.700 0.000 0.000 2.672 40 N HA 0.261 4.996 4.740 -0.007 0.000 0.295 40 N C -0.176 175.353 175.510 0.032 0.000 1.924 40 N CA -0.614 52.465 53.050 0.048 0.000 0.851 40 N CB 0.225 38.745 38.487 0.055 0.000 1.281 40 N HN 0.156 nan 8.380 nan 0.000 0.494 41 K N 0.537 120.970 120.400 0.055 0.000 2.442 41 K HA -0.142 4.173 4.320 -0.007 0.000 0.198 41 K C 1.409 178.081 176.600 0.121 0.000 1.042 41 K CA 1.088 57.410 56.287 0.059 0.000 0.958 41 K CB 0.197 32.732 32.500 0.059 0.000 0.766 41 K HN 0.608 nan 8.250 nan 0.000 0.474 42 E N 1.547 121.840 120.200 0.154 0.000 2.265 42 E HA -0.208 4.138 4.350 -0.007 0.000 0.196 42 E C 1.669 178.143 176.600 -0.210 0.000 0.996 42 E CA 1.138 57.592 56.400 0.090 0.000 0.832 42 E CB -0.671 29.177 29.700 0.246 0.000 0.756 42 E HN 0.448 nan 8.360 nan 0.000 0.491 43 I N 0.156 120.605 120.570 -0.202 0.000 2.850 43 I HA -0.122 4.044 4.170 -0.007 0.000 0.266 43 I C 2.169 178.096 176.117 -0.317 0.000 1.257 43 I CA 0.674 61.748 61.300 -0.377 0.000 1.465 43 I CB -1.084 36.734 38.000 -0.303 0.000 1.091 43 I HN 0.177 nan 8.210 nan 0.000 0.467 44 F N 0.593 120.390 119.950 -0.254 0.000 2.161 44 F HA -0.119 4.404 4.527 -0.006 0.000 0.300 44 F C 1.935 177.610 175.800 -0.209 0.000 1.089 44 F CA 1.287 59.143 58.000 -0.239 0.000 1.282 44 F CB -1.046 37.783 39.000 -0.286 0.000 1.010 44 F HN 0.175 nan 8.300 nan 0.000 0.485 45 L N 1.243 121.534 121.223 -1.554 0.000 2.093 45 L HA -0.026 4.310 4.340 -0.007 0.000 0.208 45 L C 2.778 179.377 176.870 -0.452 0.000 1.085 45 L CA 1.630 55.844 54.840 -1.043 0.000 0.755 45 L CB -0.980 40.467 42.059 -1.021 0.000 0.904 45 L HN 0.305 nan 8.230 nan 0.000 0.435 46 R N -0.617 119.644 120.500 -0.397 0.000 2.091 46 R HA -0.180 4.156 4.340 -0.007 0.000 0.238 46 R C 1.989 178.196 176.300 -0.155 0.000 1.136 46 R CA 1.688 57.653 56.100 -0.226 0.000 0.959 46 R CB -0.152 29.985 30.300 -0.272 0.000 0.856 46 R HN 0.400 nan 8.270 nan 0.000 0.437 47 E N 0.706 120.807 120.200 -0.166 0.000 2.072 47 E HA -0.160 4.186 4.350 -0.007 0.000 0.191 47 E C 2.147 178.712 176.600 -0.058 0.000 0.985 47 E CA 1.027 57.373 56.400 -0.090 0.000 0.801 47 E CB -0.172 29.483 29.700 -0.075 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 L N 0.367 121.548 121.223 -0.069 0.000 2.109 48 L HA -0.056 4.280 4.340 -0.007 0.000 0.207 48 L C 2.523 179.370 176.870 -0.039 0.000 1.086 48 L CA 0.614 55.438 54.840 -0.027 0.000 0.760 48 L CB -0.308 41.748 42.059 -0.004 0.000 0.910 48 L HN 0.063 nan 8.230 nan 0.000 0.437 49 I N -0.906 119.626 120.570 -0.064 0.000 2.315 49 I HA -0.280 3.886 4.170 -0.007 0.000 0.248 49 I C 2.819 178.925 176.117 -0.018 0.000 1.117 49 I CA 1.152 62.428 61.300 -0.039 0.000 1.404 49 I CB -0.205 37.768 38.000 -0.045 0.000 1.071 49 I HN 0.211 nan 8.210 nan 0.000 0.419 50 S N 1.128 116.816 115.700 -0.019 0.000 2.368 50 S HA -0.187 4.279 4.470 -0.007 0.000 0.225 50 S C 1.833 176.429 174.600 -0.007 0.000 1.030 50 S CA 1.756 59.958 58.200 0.003 0.000 0.999 50 S CB -0.255 62.944 63.200 -0.001 0.000 0.844 50 S HN 0.402 nan 8.310 nan 0.000 0.459 51 N N 1.331 120.017 118.700 -0.024 0.000 2.120 51 N HA -0.003 4.732 4.740 -0.007 0.000 0.188 51 N C 1.926 177.401 175.510 -0.058 0.000 1.024 51 N CA 1.495 54.521 53.050 -0.040 0.000 0.852 51 N CB -0.786 37.675 38.487 -0.044 0.000 1.003 51 N HN 0.352 nan 8.380 nan 0.000 0.424 52 S N -0.197 115.468 115.700 -0.059 0.000 2.368 52 S HA -0.105 4.361 4.470 -0.007 0.000 0.225 52 S C 2.059 176.578 174.600 -0.135 0.000 1.030 52 S CA 1.064 59.210 58.200 -0.090 0.000 0.999 52 S CB -0.392 62.767 63.200 -0.068 0.000 0.844 52 S HN 0.370 nan 8.310 nan 0.000 0.459 53 S N 1.227 116.882 115.700 -0.075 0.000 2.382 53 S HA -0.151 4.315 4.470 -0.007 0.000 0.228 53 S C 1.426 176.004 174.600 -0.037 0.000 1.027 53 S CA 1.290 59.464 58.200 -0.043 0.000 0.991 53 S CB -0.492 62.782 63.200 0.122 0.000 0.823 53 S HN 0.387 nan 8.310 nan 0.000 0.469 54 D N 1.444 121.831 120.400 -0.022 0.000 2.117 54 D HA 0.027 4.662 4.640 -0.007 0.000 0.198 54 D C 2.218 178.483 176.300 -0.058 0.000 0.982 54 D CA 1.299 55.294 54.000 -0.008 0.000 0.828 54 D CB -0.679 40.118 40.800 -0.004 0.000 0.967 54 D HN 0.477 nan 8.370 nan 0.000 0.464 55 A N 0.505 123.266 122.820 -0.099 0.000 1.933 55 A HA -0.107 4.209 4.320 -0.007 0.000 0.218 55 A C 2.356 179.830 177.584 -0.184 0.000 1.175 55 A CA 0.888 52.854 52.037 -0.119 0.000 0.628 55 A CB -0.708 18.219 19.000 -0.121 0.000 0.814 55 A HN 0.197 nan 8.150 nan 0.000 0.444 56 L N -0.640 120.409 121.223 -0.290 0.000 2.056 56 L HA -0.163 4.172 4.340 -0.007 0.000 0.207 56 L C 2.110 178.785 176.870 -0.326 0.000 1.078 56 L CA 1.281 55.850 54.840 -0.451 0.000 0.749 56 L CB -0.642 40.795 42.059 -1.036 0.000 0.901 56 L HN 0.266 nan 8.230 nan 0.000 0.433 57 D N 0.414 120.681 120.400 -0.222 0.000 2.133 57 D HA -0.200 4.436 4.640 -0.007 0.000 0.195 57 D C 2.183 178.154 176.300 -0.548 0.000 0.997 57 D CA 1.313 55.090 54.000 -0.371 0.000 0.840 57 D CB -0.062 40.676 40.800 -0.103 0.000 0.947 57 D HN 0.284 nan 8.370 nan 0.000 0.452 58 K N -0.171 120.116 120.400 -0.189 0.000 2.057 58 K HA -0.088 4.228 4.320 -0.007 0.000 0.206 58 K C 2.119 178.674 176.600 -0.075 0.000 1.050 58 K CA 0.401 56.664 56.287 -0.040 0.000 0.935 58 K CB -0.082 32.422 32.500 0.007 0.000 0.715 58 K HN 0.090 nan 8.250 nan 0.000 0.439 59 I N 1.498 121.986 120.570 -0.136 0.000 2.439 59 I HA -0.178 3.988 4.170 -0.007 0.000 0.251 59 I C 2.314 178.360 176.117 -0.117 0.000 1.139 59 I CA 1.139 62.365 61.300 -0.123 0.000 1.438 59 I CB -0.164 37.745 38.000 -0.152 0.000 1.085 59 I HN 0.003 nan 8.210 nan 0.000 0.427 60 R N -0.817 119.568 120.500 -0.192 0.000 2.066 60 R HA -0.206 4.130 4.340 -0.007 0.000 0.232 60 R C 2.228 178.477 176.300 -0.086 0.000 1.131 60 R CA 1.791 57.787 56.100 -0.172 0.000 0.955 60 R CB -0.457 29.694 30.300 -0.249 0.000 0.851 60 R HN 0.307 nan 8.270 nan 0.000 0.432 61 Y N 1.081 121.392 120.300 0.018 0.000 2.200 61 Y HA -0.093 4.452 4.550 -0.008 0.000 0.290 61 Y C 2.198 178.100 175.900 0.003 0.000 1.137 61 Y CA 1.002 59.109 58.100 0.011 0.000 1.163 61 Y CB -0.580 37.887 38.460 0.012 0.000 0.988 61 Y HN 0.200 nan 8.280 nan 0.000 0.518 62 E N -0.133 120.145 120.200 0.131 0.000 2.110 62 E HA -0.189 4.156 4.350 -0.007 0.000 0.193 62 E C 2.299 178.924 176.600 0.042 0.000 0.988 62 E CA 1.659 58.100 56.400 0.069 0.000 0.804 62 E CB -0.163 29.554 29.700 0.029 0.000 0.745 62 E HN 0.524 nan 8.360 nan 0.000 0.458 63 S N 0.563 116.277 115.700 0.023 0.000 2.453 63 S HA -0.073 4.393 4.470 -0.007 0.000 0.231 63 S C 2.068 176.683 174.600 0.025 0.000 1.005 63 S CA 0.291 58.496 58.200 0.008 0.000 0.949 63 S CB -0.416 62.776 63.200 -0.013 0.000 0.774 63 S HN 0.149 nan 8.310 nan 0.000 0.510 64 L N 1.847 123.101 121.223 0.052 0.000 1.956 64 L HA -0.154 4.181 4.340 -0.007 0.000 0.216 64 L C 3.260 180.151 176.870 0.036 0.000 1.073 64 L CA 2.105 56.977 54.840 0.054 0.000 0.762 64 L CB -1.659 40.451 42.059 0.084 0.000 0.889 64 L HN 0.601 nan 8.230 nan 0.000 0.433 65 T N -4.593 109.983 114.554 0.037 0.000 3.043 65 T HA -0.067 4.278 4.350 -0.007 0.000 0.263 65 T C 0.645 175.356 174.700 0.019 0.000 1.094 65 T CA 0.421 62.536 62.100 0.025 0.000 1.127 65 T CB -0.000 68.882 68.868 0.024 0.000 0.905 65 T HN 0.113 nan 8.240 nan 0.000 0.490 66 D N 1.744 122.156 120.400 0.019 0.000 2.408 66 D HA 0.371 5.007 4.640 -0.007 0.000 0.261 66 D C -2.306 173.998 176.300 0.005 0.000 1.190 66 D CA -2.578 51.429 54.000 0.012 0.000 0.910 66 D CB 1.886 42.694 40.800 0.013 0.000 1.097 66 D HN -0.044 nan 8.370 nan 0.000 0.522 67 P HA -0.098 nan 4.420 nan 0.000 0.222 67 P C 1.289 178.583 177.300 -0.009 0.000 1.147 67 P CA 0.776 63.875 63.100 -0.002 0.000 0.790 67 P CB 0.193 31.893 31.700 0.000 0.000 0.780 68 S N -1.162 114.533 115.700 -0.007 0.000 2.547 68 S HA -0.040 4.426 4.470 -0.007 0.000 0.235 68 S C 1.648 176.236 174.600 -0.020 0.000 0.980 68 S CA 0.642 58.836 58.200 -0.011 0.000 0.941 68 S CB -0.762 62.435 63.200 -0.006 0.000 0.763 68 S HN -0.014 nan 8.310 nan 0.000 0.532 69 K N 1.248 121.633 120.400 -0.024 0.000 2.439 69 K HA 0.238 4.554 4.320 -0.007 0.000 0.197 69 K C 1.238 177.803 176.600 -0.057 0.000 1.041 69 K CA 0.442 56.704 56.287 -0.042 0.000 0.970 69 K CB -0.458 32.016 32.500 -0.043 0.000 0.773 69 K HN 0.494 nan 8.250 nan 0.000 0.479 70 L N 0.516 121.711 121.223 -0.046 0.000 2.628 70 L HA 0.041 4.377 4.340 -0.007 0.000 0.229 70 L C 0.714 177.557 176.870 -0.045 0.000 1.137 70 L CA -0.126 54.682 54.840 -0.053 0.000 0.909 70 L CB 0.057 42.089 42.059 -0.045 0.000 1.137 70 L HN -0.095 nan 8.230 nan 0.000 0.470 71 D N 0.281 120.658 120.400 -0.037 0.000 2.265 71 D HA -0.148 4.487 4.640 -0.007 0.000 0.208 71 D C 1.962 178.240 176.300 -0.035 0.000 0.977 71 D CA 1.438 55.420 54.000 -0.030 0.000 0.871 71 D CB 0.127 40.914 40.800 -0.023 0.000 0.925 71 D HN 0.316 nan 8.370 nan 0.000 0.485 72 S N -0.945 114.727 115.700 -0.047 0.000 2.614 72 S HA 0.461 4.926 4.470 -0.007 0.000 0.230 72 S C 0.812 175.377 174.600 -0.060 0.000 0.952 72 S CA 0.018 58.188 58.200 -0.050 0.000 0.949 72 S CB 0.530 63.695 63.200 -0.059 0.000 0.786 72 S HN 0.249 nan 8.310 nan 0.000 0.478 73 G N 1.051 109.815 108.800 -0.060 0.000 2.760 73 G HA2 0.083 4.038 3.960 -0.007 0.000 0.540 73 G HA3 0.083 4.038 3.960 -0.007 0.000 0.540 73 G C -0.074 174.775 174.900 -0.085 0.000 1.476 73 G CA -0.777 44.280 45.100 -0.071 0.000 0.949 73 G HN -0.003 nan 8.290 nan 0.000 0.633 74 K N 0.495 120.852 120.400 -0.072 0.000 2.211 74 K HA 0.071 4.387 4.320 -0.007 0.000 0.201 74 K C 0.919 177.465 176.600 -0.089 0.000 1.052 74 K CA 0.569 56.817 56.287 -0.066 0.000 0.973 74 K CB 0.296 32.773 32.500 -0.038 0.000 0.766 74 K HN 0.732 nan 8.250 nan 0.000 0.466 75 E N 1.801 121.926 120.200 -0.124 0.000 2.324 75 E HA 0.125 4.471 4.350 -0.007 0.000 0.271 75 E C -0.427 175.975 176.600 -0.330 0.000 1.028 75 E CA -0.006 56.288 56.400 -0.177 0.000 0.890 75 E CB 0.690 30.291 29.700 -0.165 0.000 1.004 75 E HN 0.061 nan 8.360 nan 0.000 0.431 76 L N 5.784 126.886 121.223 -0.201 0.000 2.277 76 L HA 0.410 4.745 4.340 -0.007 0.000 0.284 76 L C 0.167 176.995 176.870 -0.069 0.000 1.028 76 L CA -0.438 54.285 54.840 -0.194 0.000 0.835 76 L CB 0.070 42.103 42.059 -0.043 0.000 1.215 76 L HN 0.623 nan 8.230 nan 0.000 0.425 77 H N 2.385 121.423 119.070 -0.054 0.000 2.948 77 H HA 0.650 5.201 4.556 -0.007 0.000 0.315 77 H C -1.500 173.806 175.328 -0.038 0.000 1.360 77 H CA -1.167 54.882 56.048 0.002 0.000 1.125 77 H CB 2.093 31.886 29.762 0.051 0.000 1.844 77 H HN 0.309 nan 8.280 nan 0.000 0.529 78 I N 1.955 122.650 120.570 0.209 0.000 2.466 78 I HA 0.243 4.409 4.170 -0.007 0.000 0.289 78 I C -0.990 175.154 176.117 0.045 0.000 1.026 78 I CA -0.824 60.535 61.300 0.098 0.000 1.078 78 I CB 1.828 39.858 38.000 0.050 0.000 1.249 78 I HN 0.428 nan 8.210 nan 0.000 0.429 79 N N 6.990 125.713 118.700 0.038 0.000 2.361 79 N HA 0.638 5.374 4.740 -0.007 0.000 0.302 79 N C -1.131 174.430 175.510 0.086 0.000 1.074 79 N CA -0.496 52.602 53.050 0.081 0.000 0.850 79 N CB 2.500 41.011 38.487 0.041 0.000 1.228 79 N HN 0.418 nan 8.380 nan 0.000 0.491 80 L N 2.401 123.701 121.223 0.128 0.000 2.325 80 L HA 0.604 4.940 4.340 -0.007 0.000 0.281 80 L C -0.394 176.560 176.870 0.140 0.000 1.004 80 L CA -0.573 54.324 54.840 0.096 0.000 0.823 80 L CB 1.279 43.374 42.059 0.061 0.000 1.236 80 L HN 0.357 nan 8.230 nan 0.000 0.415 81 I N 5.116 125.744 120.570 0.096 0.000 2.495 81 I HA 0.300 4.466 4.170 -0.007 0.000 0.277 81 I C -2.359 173.796 176.117 0.063 0.000 1.045 81 I CA -1.707 59.649 61.300 0.094 0.000 1.135 81 I CB 1.929 39.953 38.000 0.039 0.000 1.241 81 I HN 0.312 nan 8.210 nan 0.000 0.469 82 P HA 0.146 nan 4.420 nan 0.000 0.286 82 P C -0.960 176.366 177.300 0.044 0.000 1.269 82 P CA -0.346 62.789 63.100 0.058 0.000 0.787 82 P CB 1.205 32.945 31.700 0.067 0.000 0.920 83 N N 3.263 121.982 118.700 0.031 0.000 2.623 83 N HA 0.118 4.854 4.740 -0.007 0.000 0.256 83 N C 0.722 176.250 175.510 0.030 0.000 1.045 83 N CA -0.373 52.693 53.050 0.026 0.000 0.863 83 N CB 0.710 39.207 38.487 0.015 0.000 1.182 83 N HN 0.148 nan 8.380 nan 0.000 0.523 84 K N 1.333 121.753 120.400 0.033 0.000 2.097 84 K HA -0.177 4.139 4.320 -0.007 0.000 0.206 84 K C 1.435 178.058 176.600 0.039 0.000 1.049 84 K CA 1.130 57.438 56.287 0.035 0.000 0.933 84 K CB 0.275 32.795 32.500 0.033 0.000 0.717 84 K HN 0.579 nan 8.250 nan 0.000 0.442 85 Q N 0.921 120.747 119.800 0.043 0.000 2.084 85 Q HA -0.181 4.154 4.340 -0.007 0.000 0.202 85 Q C 0.746 176.772 176.000 0.043 0.000 0.978 85 Q CA 1.806 57.640 55.803 0.051 0.000 0.844 85 Q CB 0.221 28.999 28.738 0.067 0.000 0.898 85 Q HN 0.210 nan 8.270 nan 0.000 0.426 86 D N -0.468 119.955 120.400 0.039 0.000 2.350 86 D HA 0.028 4.664 4.640 -0.007 0.000 0.213 86 D C 0.013 176.348 176.300 0.057 0.000 1.031 86 D CA 0.157 54.185 54.000 0.047 0.000 0.861 86 D CB 0.080 40.905 40.800 0.042 0.000 0.926 86 D HN 0.195 nan 8.370 nan 0.000 0.520 87 R N 0.472 120.998 120.500 0.044 0.000 3.422 87 R HA -0.161 4.175 4.340 -0.007 0.000 0.267 87 R C -0.869 175.446 176.300 0.025 0.000 1.074 87 R CA 0.970 57.096 56.100 0.043 0.000 0.718 87 R CB -2.098 28.235 30.300 0.055 0.000 1.157 87 R HN 0.312 nan 8.270 nan 0.000 0.440 88 T N -1.967 112.583 114.554 -0.006 0.000 2.856 88 T HA 0.617 4.962 4.350 -0.007 0.000 0.283 88 T C -0.432 174.245 174.700 -0.038 0.000 1.008 88 T CA -1.119 60.934 62.100 -0.080 0.000 0.997 88 T CB 2.123 70.896 68.868 -0.159 0.000 0.992 88 T HN 0.141 nan 8.240 nan 0.000 0.454 89 L N 2.337 123.533 121.223 -0.044 0.000 2.313 89 L HA 0.672 5.007 4.340 -0.007 0.000 0.283 89 L C -0.443 176.419 176.870 -0.013 0.000 1.013 89 L CA -0.034 54.813 54.840 0.012 0.000 0.816 89 L CB 1.741 43.849 42.059 0.082 0.000 1.236 89 L HN 0.928 nan 8.230 nan 0.000 0.419 90 T N 6.249 120.804 114.554 0.002 0.000 2.797 90 T HA 0.639 4.984 4.350 -0.007 0.000 0.279 90 T C -0.488 174.224 174.700 0.020 0.000 0.991 90 T CA -0.044 62.053 62.100 -0.005 0.000 0.979 90 T CB 0.879 69.736 68.868 -0.018 0.000 0.943 90 T HN 0.344 nan 8.240 nan 0.000 0.444 91 I N 3.569 124.151 120.570 0.020 0.000 2.355 91 I HA 0.409 4.575 4.170 -0.007 0.000 0.288 91 I C -0.430 175.694 176.117 0.011 0.000 0.999 91 I CA -0.568 60.745 61.300 0.021 0.000 1.163 91 I CB 1.535 39.548 38.000 0.021 0.000 1.316 91 I HN 0.309 nan 8.210 nan 0.000 0.454 92 V N 5.328 125.249 119.914 0.011 0.000 2.495 92 V HA 0.635 4.751 4.120 -0.007 0.000 0.298 92 V C -0.681 175.429 176.094 0.027 0.000 1.031 92 V CA -0.611 61.694 62.300 0.009 0.000 0.871 92 V CB 1.825 33.646 31.823 -0.003 0.000 0.988 92 V HN 0.859 nan 8.190 nan 0.000 0.432 93 D N 1.123 121.529 120.400 0.009 0.000 2.490 93 D HA 0.492 5.128 4.640 -0.007 0.000 0.232 93 D C 0.249 176.532 176.300 -0.029 0.000 1.053 93 D CA -0.437 53.566 54.000 0.005 0.000 0.914 93 D CB 1.935 42.698 40.800 -0.063 0.000 1.431 93 D HN 0.503 nan 8.370 nan 0.000 0.483 94 T N -1.637 112.869 114.554 -0.079 0.000 3.260 94 T HA 0.486 4.832 4.350 -0.007 0.000 0.254 94 T C 0.967 175.560 174.700 -0.179 0.000 0.951 94 T CA -0.502 61.510 62.100 -0.146 0.000 0.918 94 T CB -0.419 68.294 68.868 -0.259 0.000 1.098 94 T HN 0.533 nan 8.240 nan 0.000 0.563 95 G N 0.934 109.634 108.800 -0.168 0.000 2.486 95 G HA2 0.413 4.368 3.960 -0.007 0.000 0.272 95 G HA3 0.413 4.368 3.960 -0.007 0.000 0.272 95 G C 0.775 175.582 174.900 -0.154 0.000 1.426 95 G CA -0.651 44.338 45.100 -0.184 0.000 1.058 95 G HN 0.446 nan 8.290 nan 0.000 0.531 96 I N -0.422 120.063 120.570 -0.142 0.000 2.928 96 I HA 0.233 4.399 4.170 -0.007 0.000 0.266 96 I C 1.358 177.397 176.117 -0.131 0.000 1.234 96 I CA 1.421 62.624 61.300 -0.161 0.000 1.483 96 I CB -0.512 37.425 38.000 -0.105 0.000 1.097 96 I HN 0.950 nan 8.210 nan 0.000 0.455 97 G N 1.185 109.957 108.800 -0.048 0.000 2.782 97 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.228 97 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.228 97 G C -0.493 174.484 174.900 0.128 0.000 1.372 97 G CA -0.207 44.906 45.100 0.022 0.000 0.862 97 G HN 0.241 nan 8.290 nan 0.000 0.547 98 M N 0.977 120.645 119.600 0.114 0.000 2.393 98 M HA 0.478 4.954 4.480 -0.007 0.000 0.299 98 M C 0.834 177.162 176.300 0.047 0.000 1.103 98 M CA -0.344 54.984 55.300 0.046 0.000 0.910 98 M CB 2.515 35.075 32.600 -0.067 0.000 1.659 98 M HN 1.086 nan 8.290 nan 0.000 0.445 99 T N -1.634 112.851 114.554 -0.115 0.000 2.766 99 T HA 0.223 4.569 4.350 -0.007 0.000 0.295 99 T C 0.973 175.511 174.700 -0.270 0.000 1.024 99 T CA -0.503 61.511 62.100 -0.143 0.000 1.018 99 T CB 1.137 69.856 68.868 -0.248 0.000 1.002 99 T HN 0.831 nan 8.240 nan 0.000 0.532 100 K N 0.276 120.345 120.400 -0.552 0.000 2.063 100 K HA -0.127 4.189 4.320 -0.007 0.000 0.208 100 K C 2.417 178.803 176.600 -0.357 0.000 1.048 100 K CA 1.368 57.181 56.287 -0.790 0.000 0.928 100 K CB -0.837 31.073 32.500 -0.983 0.000 0.713 100 K HN 0.729 nan 8.250 nan 0.000 0.442 101 A N 1.373 124.043 122.820 -0.250 0.000 1.898 101 A HA -0.162 4.154 4.320 -0.007 0.000 0.216 101 A C 1.649 179.135 177.584 -0.163 0.000 1.181 101 A CA 1.831 53.767 52.037 -0.169 0.000 0.620 101 A CB -0.525 18.401 19.000 -0.123 0.000 0.819 101 A HN 0.364 nan 8.150 nan 0.000 0.442 102 D N -0.322 119.975 120.400 -0.171 0.000 2.133 102 D HA -0.154 4.481 4.640 -0.007 0.000 0.195 102 D C 1.789 177.981 176.300 -0.180 0.000 0.997 102 D CA 1.203 55.109 54.000 -0.156 0.000 0.840 102 D CB -0.382 40.329 40.800 -0.149 0.000 0.947 102 D HN 0.311 nan 8.370 nan 0.000 0.452 103 L N 0.682 121.787 121.223 -0.196 0.000 1.994 103 L HA -0.072 4.264 4.340 -0.007 0.000 0.208 103 L C 2.216 178.970 176.870 -0.193 0.000 1.071 103 L CA 1.324 56.035 54.840 -0.215 0.000 0.745 103 L CB -0.557 41.416 42.059 -0.143 0.000 0.892 103 L HN 0.019 nan 8.230 nan 0.000 0.431 104 I N -0.396 120.079 120.570 -0.158 0.000 2.226 104 I HA -0.283 3.882 4.170 -0.007 0.000 0.245 104 I C 1.959 177.993 176.117 -0.138 0.000 1.100 104 I CA 1.062 62.252 61.300 -0.183 0.000 1.374 104 I CB -0.445 37.332 38.000 -0.372 0.000 1.057 104 I HN 0.358 nan 8.210 nan 0.000 0.413 105 N N 0.736 119.359 118.700 -0.128 0.000 2.250 105 N HA -0.098 4.637 4.740 -0.007 0.000 0.181 105 N C 1.545 177.015 175.510 -0.068 0.000 1.017 105 N CA 1.028 54.031 53.050 -0.077 0.000 0.866 105 N CB -0.351 38.093 38.487 -0.073 0.000 0.985 105 N HN 0.326 nan 8.380 nan 0.000 0.429 106 N N 0.288 118.910 118.700 -0.129 0.000 2.336 106 N HA 0.110 4.846 4.740 -0.007 0.000 0.177 106 N C 0.527 175.928 175.510 -0.182 0.000 1.018 106 N CA 0.391 53.349 53.050 -0.153 0.000 0.878 106 N CB 0.224 38.577 38.487 -0.224 0.000 0.997 106 N HN 0.181 nan 8.380 nan 0.000 0.433 107 L N -0.236 120.816 121.223 -0.285 0.000 3.084 107 L HA 0.426 4.762 4.340 -0.007 0.000 0.238 107 L C 0.733 177.583 176.870 -0.033 0.000 1.327 107 L CA -0.263 54.354 54.840 -0.372 0.000 1.094 107 L CB 0.306 41.713 42.059 -1.087 0.000 1.477 107 L HN 0.229 nan 8.230 nan 0.000 0.514 108 G N -0.533 108.394 108.800 0.212 0.000 3.246 108 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.218 108 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.218 108 G C 0.863 176.052 174.900 0.482 0.000 0.978 108 G CA 0.343 45.776 45.100 0.556 0.000 0.825 108 G HN 0.319 nan 8.290 nan 0.000 0.546 109 T N -0.738 113.993 114.554 0.295 0.000 3.044 109 T HA 0.550 4.895 4.350 -0.007 0.000 0.250 109 T C 0.822 175.615 174.700 0.155 0.000 1.081 109 T CA 0.277 62.513 62.100 0.228 0.000 1.040 109 T CB 0.306 69.253 68.868 0.131 0.000 0.962 109 T HN 0.325 nan 8.240 nan 0.000 0.506 110 I N 1.775 122.425 120.570 0.132 0.000 2.436 110 I HA 0.653 4.818 4.170 -0.007 0.000 0.289 110 I C -0.205 175.973 176.117 0.103 0.000 1.010 110 I CA -1.391 59.966 61.300 0.095 0.000 1.098 110 I CB 1.861 39.896 38.000 0.057 0.000 1.266 110 I HN 0.138 nan 8.210 nan 0.000 0.434 111 A N 6.837 129.710 122.820 0.089 0.000 2.312 111 A HA 0.620 4.936 4.320 -0.007 0.000 0.326 111 A C -0.439 177.185 177.584 0.066 0.000 1.172 111 A CA -0.563 51.522 52.037 0.079 0.000 0.821 111 A CB 1.382 20.424 19.000 0.071 0.000 1.166 111 A HN 0.650 nan 8.150 nan 0.000 0.493 112 K N 0.613 121.054 120.400 0.069 0.000 2.168 112 K HA 0.327 4.643 4.320 -0.007 0.000 0.239 112 K C 1.336 177.978 176.600 0.070 0.000 0.999 112 K CA 0.315 56.638 56.287 0.060 0.000 0.900 112 K CB 1.512 34.045 32.500 0.056 0.000 1.111 112 K HN 0.771 nan 8.250 nan 0.000 0.452 113 S N 0.271 116.008 115.700 0.061 0.000 2.419 113 S HA -0.118 4.347 4.470 -0.007 0.000 0.235 113 S C 1.708 176.375 174.600 0.111 0.000 1.019 113 S CA 1.214 59.455 58.200 0.070 0.000 0.982 113 S CB -0.484 62.745 63.200 0.047 0.000 0.789 113 S HN 0.777 nan 8.310 nan 0.000 0.490 114 G N 0.447 109.321 108.800 0.123 0.000 2.776 114 G HA2 0.119 4.075 3.960 -0.007 0.000 0.209 114 G HA3 0.119 4.075 3.960 -0.007 0.000 0.209 114 G C 1.010 176.100 174.900 0.318 0.000 1.145 114 G CA 0.882 46.120 45.100 0.230 0.000 0.791 114 G HN 0.544 nan 8.290 nan 0.000 0.530 115 T N -0.122 114.551 114.554 0.199 0.000 2.904 115 T HA 0.041 4.386 4.350 -0.007 0.000 0.243 115 T C 2.185 176.985 174.700 0.166 0.000 1.024 115 T CA 0.877 63.080 62.100 0.173 0.000 1.158 115 T CB -0.001 68.922 68.868 0.091 0.000 0.867 115 T HN 0.305 nan 8.240 nan 0.000 0.429 116 K N 1.172 121.646 120.400 0.123 0.000 2.147 116 K HA -0.000 4.315 4.320 -0.007 0.000 0.205 116 K C 2.218 178.877 176.600 0.098 0.000 1.049 116 K CA 1.198 57.537 56.287 0.087 0.000 0.936 116 K CB -0.185 32.356 32.500 0.068 0.000 0.722 116 K HN 0.270 nan 8.250 nan 0.000 0.446 117 A N 0.197 123.115 122.820 0.163 0.000 1.903 117 A HA -0.026 4.290 4.320 -0.007 0.000 0.213 117 A C 1.871 179.563 177.584 0.181 0.000 1.185 117 A CA 0.541 52.686 52.037 0.180 0.000 0.628 117 A CB -0.575 18.567 19.000 0.238 0.000 0.830 117 A HN 0.446 nan 8.150 nan 0.000 0.446 118 F N -0.011 119.971 119.950 0.053 0.000 2.084 118 F HA -0.126 4.397 4.527 -0.007 0.000 0.296 118 F C 2.231 177.909 175.800 -0.203 0.000 1.111 118 F CA 2.071 59.883 58.000 -0.314 0.000 1.224 118 F CB -0.197 38.425 39.000 -0.630 0.000 0.991 118 F HN 0.192 nan 8.300 nan 0.000 0.471 119 M N 0.262 119.825 119.600 -0.062 0.000 2.346 119 M HA -0.216 4.259 4.480 -0.007 0.000 0.263 119 M C 1.566 177.773 176.300 -0.156 0.000 1.064 119 M CA 1.799 57.020 55.300 -0.132 0.000 1.083 119 M CB -0.541 32.057 32.600 -0.002 0.000 1.399 119 M HN 0.353 nan 8.290 nan 0.000 0.435 120 E N -0.886 119.252 120.200 -0.103 0.000 2.318 120 E HA 0.044 4.390 4.350 -0.007 0.000 0.193 120 E C 1.767 178.300 176.600 -0.112 0.000 0.998 120 E CA 0.563 56.918 56.400 -0.076 0.000 0.859 120 E CB 0.129 29.820 29.700 -0.015 0.000 0.812 120 E HN 0.552 nan 8.360 nan 0.000 0.492 121 A N 0.657 123.363 122.820 -0.191 0.000 2.016 121 A HA -0.020 4.296 4.320 -0.007 0.000 0.217 121 A C 1.980 179.396 177.584 -0.280 0.000 1.162 121 A CA 0.614 52.528 52.037 -0.206 0.000 0.662 121 A CB -0.138 18.727 19.000 -0.224 0.000 0.812 121 A HN 0.121 nan 8.150 nan 0.000 0.450 122 L N -1.415 119.562 121.223 -0.410 0.000 2.202 122 L HA -0.089 4.247 4.340 -0.007 0.000 0.205 122 L C 2.670 179.461 176.870 -0.132 0.000 1.083 122 L CA 0.749 55.413 54.840 -0.294 0.000 0.790 122 L CB -0.554 41.265 42.059 -0.400 0.000 0.942 122 L HN 0.417 nan 8.230 nan 0.000 0.452 123 Q N 0.156 119.879 119.800 -0.128 0.000 2.170 123 Q HA -0.179 4.157 4.340 -0.007 0.000 0.203 123 Q C 2.312 178.278 176.000 -0.057 0.000 0.976 123 Q CA 1.619 57.378 55.803 -0.072 0.000 0.858 123 Q CB -0.139 28.562 28.738 -0.061 0.000 0.907 123 Q HN 0.537 nan 8.270 nan 0.000 0.433 124 A N -0.145 122.635 122.820 -0.067 0.000 2.016 124 A HA 0.192 4.508 4.320 -0.007 0.000 0.217 124 A C 1.426 178.989 177.584 -0.035 0.000 1.162 124 A CA 1.124 53.135 52.037 -0.043 0.000 0.662 124 A CB -0.064 18.913 19.000 -0.039 0.000 0.812 124 A HN 0.451 nan 8.150 nan 0.000 0.450 125 G N -1.967 106.803 108.800 -0.049 0.000 2.237 125 G HA2 0.274 4.229 3.960 -0.007 0.000 0.153 125 G HA3 0.274 4.229 3.960 -0.007 0.000 0.153 125 G C 0.316 175.218 174.900 0.002 0.000 1.039 125 G CA 0.220 45.312 45.100 -0.013 0.000 0.719 125 G HN 1.260 nan 8.290 nan 0.000 0.491 126 A N -0.430 122.361 122.820 -0.049 0.000 2.267 126 A HA 0.651 4.967 4.320 -0.007 0.000 0.276 126 A C 0.443 178.032 177.584 0.008 0.000 1.336 126 A CA 0.553 52.568 52.037 -0.037 0.000 0.815 126 A CB 0.300 19.236 19.000 -0.107 0.000 1.256 126 A HN 0.590 nan 8.150 nan 0.000 0.512 127 D N -1.270 119.136 120.400 0.010 0.000 2.274 127 D HA 0.321 4.956 4.640 -0.007 0.000 0.239 127 D C 0.791 177.059 176.300 -0.053 0.000 1.104 127 D CA -0.393 53.622 54.000 0.025 0.000 0.840 127 D CB 0.636 41.467 40.800 0.053 0.000 1.100 127 D HN 0.288 nan 8.370 nan 0.000 0.477 128 I N 2.892 123.329 120.570 -0.222 0.000 2.623 128 I HA -0.235 3.931 4.170 -0.007 0.000 0.261 128 I C 1.595 177.646 176.117 -0.110 0.000 1.204 128 I CA 1.373 62.446 61.300 -0.379 0.000 1.444 128 I CB -0.145 37.269 38.000 -0.977 0.000 1.094 128 I HN 0.356 nan 8.210 nan 0.000 0.451 129 S N 0.107 115.771 115.700 -0.059 0.000 2.419 129 S HA -0.122 4.344 4.470 -0.007 0.000 0.233 129 S C 1.721 176.342 174.600 0.035 0.000 1.016 129 S CA 1.202 59.389 58.200 -0.022 0.000 0.974 129 S CB -0.305 62.900 63.200 0.008 0.000 0.786 129 S HN 0.427 nan 8.310 nan 0.000 0.492 130 M N 0.851 120.522 119.600 0.119 0.000 2.659 130 M HA 0.219 4.694 4.480 -0.007 0.000 0.243 130 M C 1.764 178.131 176.300 0.112 0.000 1.111 130 M CA 0.288 55.717 55.300 0.215 0.000 1.070 130 M CB -1.273 31.552 32.600 0.374 0.000 1.525 130 M HN 0.339 nan 8.290 nan 0.000 0.517 131 I N 0.491 120.999 120.570 -0.103 0.000 2.264 131 I HA -0.226 3.940 4.170 -0.007 0.000 0.248 131 I C 2.114 178.052 176.117 -0.300 0.000 1.111 131 I CA 1.621 62.559 61.300 -0.603 0.000 1.382 131 I CB -0.200 37.617 38.000 -0.305 0.000 1.060 131 I HN 0.310 nan 8.210 nan 0.000 0.418 132 G N -0.419 108.325 108.800 -0.093 0.000 2.408 132 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 132 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.217 132 G C 1.499 176.405 174.900 0.011 0.000 1.150 132 G CA 0.467 45.545 45.100 -0.037 0.000 0.776 132 G HN 0.483 nan 8.290 nan 0.000 0.542 133 Q N -0.633 119.212 119.800 0.074 0.000 2.181 133 Q HA -0.082 4.253 4.340 -0.007 0.000 0.205 133 Q C 1.772 177.745 176.000 -0.045 0.000 0.980 133 Q CA 0.963 56.782 55.803 0.026 0.000 0.862 133 Q CB -0.191 28.565 28.738 0.029 0.000 0.905 133 Q HN 0.584 nan 8.270 nan 0.000 0.429 134 F N -0.601 119.234 119.950 -0.191 0.000 2.773 134 F HA 0.212 4.735 4.527 -0.007 0.000 0.304 134 F C 1.417 177.126 175.800 -0.151 0.000 1.129 134 F CA 0.545 58.433 58.000 -0.187 0.000 1.378 134 F CB 0.006 38.800 39.000 -0.343 0.000 1.095 134 F HN 0.068 nan 8.300 nan 0.000 0.565 135 G N 0.828 109.644 108.800 0.026 0.000 2.221 135 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.265 135 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.265 135 G C 0.431 175.356 174.900 0.041 0.000 1.041 135 G CA 0.542 45.652 45.100 0.016 0.000 0.807 135 G HN 0.658 nan 8.290 nan 0.000 0.502 136 V N -3.341 116.582 119.914 0.015 0.000 3.017 136 V HA 0.674 4.790 4.120 -0.007 0.000 0.354 136 V C 1.840 178.004 176.094 0.116 0.000 1.389 136 V CA 0.867 63.243 62.300 0.127 0.000 1.163 136 V CB 0.053 31.939 31.823 0.106 0.000 1.178 136 V HN 0.759 nan 8.190 nan 0.000 0.547 137 G N 0.942 109.757 108.800 0.025 0.000 2.442 137 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.219 137 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.219 137 G C 1.147 176.059 174.900 0.020 0.000 1.141 137 G CA 1.338 46.436 45.100 -0.003 0.000 0.763 137 G HN 0.631 nan 8.290 nan 0.000 0.554 138 F N 0.856 120.713 119.950 -0.155 0.000 2.192 138 F HA -0.160 4.363 4.527 -0.008 0.000 0.301 138 F C 2.083 177.749 175.800 -0.223 0.000 1.079 138 F CA 1.099 58.936 58.000 -0.271 0.000 1.303 138 F CB -0.199 38.506 39.000 -0.491 0.000 1.024 138 F HN 0.217 nan 8.300 nan 0.000 0.494 139 Y N 0.469 120.725 120.300 -0.074 0.000 2.583 139 Y HA -0.051 4.494 4.550 -0.007 0.000 0.293 139 Y C 2.707 178.575 175.900 -0.052 0.000 1.157 139 Y CA 0.800 58.849 58.100 -0.085 0.000 1.315 139 Y CB -1.021 37.451 38.460 0.020 0.000 1.021 139 Y HN 0.214 nan 8.280 nan 0.000 0.536 140 S N -0.619 115.085 115.700 0.006 0.000 2.474 140 S HA -0.171 4.294 4.470 -0.007 0.000 0.235 140 S C 2.288 176.839 174.600 -0.083 0.000 0.997 140 S CA 0.577 58.772 58.200 -0.009 0.000 0.949 140 S CB -0.567 62.625 63.200 -0.012 0.000 0.766 140 S HN 0.383 nan 8.310 nan 0.000 0.517 141 A N 1.048 123.724 122.820 -0.240 0.000 1.986 141 A HA -0.105 4.210 4.320 -0.007 0.000 0.220 141 A C 1.746 179.036 177.584 -0.489 0.000 1.171 141 A CA 1.453 53.224 52.037 -0.443 0.000 0.640 141 A CB -1.121 17.444 19.000 -0.725 0.000 0.811 141 A HN 0.674 nan 8.150 nan 0.000 0.451 142 Y N -0.269 119.910 120.300 -0.201 0.000 2.529 142 Y HA 0.177 4.723 4.550 -0.007 0.000 0.290 142 Y C 1.768 177.609 175.900 -0.098 0.000 1.177 142 Y CA 0.139 58.170 58.100 -0.115 0.000 1.305 142 Y CB -0.257 38.180 38.460 -0.039 0.000 1.047 142 Y HN 0.207 nan 8.280 nan 0.000 0.522 143 L N -0.776 120.419 121.223 -0.047 0.000 2.141 143 L HA -0.138 4.197 4.340 -0.007 0.000 0.209 143 L C 1.963 178.750 176.870 -0.138 0.000 1.094 143 L CA 1.299 56.108 54.840 -0.050 0.000 0.763 143 L CB -0.311 41.709 42.059 -0.064 0.000 0.908 143 L HN 0.290 nan 8.230 nan 0.000 0.437 144 V N -5.021 114.691 119.914 -0.336 0.000 3.612 144 V HA 0.478 4.593 4.120 -0.007 0.000 0.268 144 V C 0.724 176.654 176.094 -0.275 0.000 1.365 144 V CA 0.004 62.085 62.300 -0.364 0.000 1.044 144 V CB 0.082 31.430 31.823 -0.790 0.000 0.820 144 V HN 0.097 nan 8.190 nan 0.000 0.444 145 A N 1.466 124.103 122.820 -0.305 0.000 2.317 145 A HA 0.687 5.003 4.320 -0.007 0.000 0.327 145 A C 0.874 178.407 177.584 -0.085 0.000 1.178 145 A CA 0.138 52.038 52.037 -0.229 0.000 0.817 145 A CB 1.168 19.944 19.000 -0.373 0.000 1.189 145 A HN 0.557 nan 8.150 nan 0.000 0.489 146 E N 1.436 121.646 120.200 0.016 0.000 2.318 146 E HA 0.097 4.443 4.350 -0.007 0.000 0.193 146 E C 0.421 177.114 176.600 0.155 0.000 0.998 146 E CA 0.550 57.011 56.400 0.100 0.000 0.859 146 E CB 0.194 29.940 29.700 0.077 0.000 0.812 146 E HN 0.484 nan 8.360 nan 0.000 0.492 147 K N 0.633 121.106 120.400 0.121 0.000 2.523 147 K HA 0.412 4.727 4.320 -0.007 0.000 0.257 147 K C -1.915 174.798 176.600 0.188 0.000 0.932 147 K CA -0.762 55.634 56.287 0.182 0.000 0.812 147 K CB 2.689 35.232 32.500 0.072 0.000 1.326 147 K HN -0.036 nan 8.250 nan 0.000 0.433 148 V N 2.517 122.569 119.914 0.229 0.000 2.540 148 V HA 0.446 4.561 4.120 -0.007 0.000 0.302 148 V C -0.755 175.634 176.094 0.492 0.000 1.035 148 V CA -0.652 61.801 62.300 0.255 0.000 0.873 148 V CB 1.935 33.819 31.823 0.102 0.000 0.992 148 V HN 0.873 nan 8.190 nan 0.000 0.428 149 T N 4.135 118.937 114.554 0.413 0.000 2.792 149 T HA 0.601 4.946 4.350 -0.007 0.000 0.280 149 T C -0.496 174.421 174.700 0.361 0.000 0.990 149 T CA -0.400 61.954 62.100 0.424 0.000 0.960 149 T CB 1.642 70.718 68.868 0.346 0.000 0.939 149 T HN 0.346 nan 8.240 nan 0.000 0.439 150 V N 5.190 125.361 119.914 0.429 0.000 2.409 150 V HA 0.460 4.575 4.120 -0.007 0.000 0.291 150 V C -0.409 175.799 176.094 0.190 0.000 1.020 150 V CA -0.912 61.516 62.300 0.214 0.000 0.848 150 V CB 1.323 33.146 31.823 -0.001 0.000 0.990 150 V HN 0.734 nan 8.190 nan 0.000 0.430 151 I N 3.931 124.574 120.570 0.120 0.000 2.354 151 I HA 0.564 4.730 4.170 -0.007 0.000 0.292 151 I C 0.172 176.331 176.117 0.069 0.000 0.989 151 I CA 0.109 61.473 61.300 0.107 0.000 1.188 151 I CB 1.505 39.552 38.000 0.079 0.000 1.342 151 I HN 0.628 nan 8.210 nan 0.000 0.457 152 T N 5.449 120.059 114.554 0.093 0.000 2.916 152 T HA 0.580 4.925 4.350 -0.007 0.000 0.305 152 T C -1.117 173.646 174.700 0.106 0.000 1.119 152 T CA -0.621 61.523 62.100 0.074 0.000 1.008 152 T CB 1.768 70.667 68.868 0.052 0.000 1.129 152 T HN 0.571 nan 8.240 nan 0.000 0.480 153 K N 2.751 123.197 120.400 0.077 0.000 2.637 153 K HA 0.395 4.711 4.320 -0.007 0.000 0.248 153 K C -1.604 175.049 176.600 0.088 0.000 0.971 153 K CA -0.710 55.623 56.287 0.077 0.000 0.858 153 K CB 0.660 33.170 32.500 0.017 0.000 1.170 153 K HN 0.706 nan 8.250 nan 0.000 0.443 154 H N 3.391 122.488 119.070 0.044 0.000 2.472 154 H HA 0.430 4.982 4.556 -0.007 0.000 0.338 154 H C -0.559 174.781 175.328 0.020 0.000 1.133 154 H CA -0.507 55.556 56.048 0.025 0.000 1.216 154 H CB 1.203 30.988 29.762 0.038 0.000 1.497 154 H HN 0.635 nan 8.280 nan 0.000 0.500 155 N N 2.920 121.510 118.700 -0.183 0.000 2.353 155 N HA -0.104 4.632 4.740 -0.007 0.000 0.248 155 N C 0.049 175.673 175.510 0.191 0.000 1.240 155 N CA 0.965 54.002 53.050 -0.022 0.000 0.862 155 N CB 0.163 38.579 38.487 -0.117 0.000 1.086 155 N HN 0.657 nan 8.380 nan 0.000 0.453 156 D N -1.047 119.419 120.400 0.109 0.000 3.041 156 D HA -0.184 4.452 4.640 -0.007 0.000 0.220 156 D C -0.565 175.808 176.300 0.123 0.000 1.157 156 D CA 1.150 55.214 54.000 0.107 0.000 0.876 156 D CB -0.712 40.154 40.800 0.110 0.000 1.107 156 D HN 0.577 nan 8.370 nan 0.000 0.422 157 D N -0.703 119.782 120.400 0.142 0.000 2.626 157 D HA 0.271 4.906 4.640 -0.007 0.000 0.278 157 D C -0.327 176.022 176.300 0.081 0.000 1.211 157 D CA -0.375 53.717 54.000 0.153 0.000 0.903 157 D CB 1.360 42.300 40.800 0.232 0.000 1.408 157 D HN -0.272 nan 8.370 nan 0.000 0.454 158 E N 0.272 120.473 120.200 0.002 0.000 2.342 158 E HA 0.143 4.489 4.350 -0.007 0.000 0.257 158 E C -0.253 176.068 176.600 -0.465 0.000 1.150 158 E CA -0.345 55.879 56.400 -0.293 0.000 0.926 158 E CB 0.539 29.945 29.700 -0.490 0.000 1.074 158 E HN 0.341 nan 8.360 nan 0.000 0.449 159 Q N 1.013 120.578 119.800 -0.392 0.000 2.288 159 Q HA 0.197 4.532 4.340 -0.007 0.000 0.258 159 Q C -1.384 174.368 176.000 -0.413 0.000 0.957 159 Q CA -0.112 55.537 55.803 -0.257 0.000 0.919 159 Q CB 0.353 29.022 28.738 -0.114 0.000 1.185 159 Q HN 0.341 nan 8.270 nan 0.000 0.408 160 Y N 1.001 121.338 120.300 0.061 0.000 2.509 160 Y HA 0.681 5.227 4.550 -0.008 0.000 0.341 160 Y C -0.198 175.767 175.900 0.108 0.000 1.038 160 Y CA -0.964 57.187 58.100 0.084 0.000 1.089 160 Y CB 2.167 40.681 38.460 0.089 0.000 1.241 160 Y HN 0.670 nan 8.280 nan 0.000 0.468 161 A N 1.955 124.955 122.820 0.299 0.000 2.330 161 A HA 0.545 4.861 4.320 -0.007 0.000 0.313 161 A C -1.875 175.920 177.584 0.352 0.000 1.124 161 A CA -0.575 51.625 52.037 0.272 0.000 0.774 161 A CB 0.382 19.499 19.000 0.194 0.000 1.198 161 A HN 0.865 nan 8.150 nan 0.000 0.465 162 W N 2.059 123.447 121.300 0.148 0.000 2.551 162 W HA 0.668 5.324 4.660 -0.006 0.000 0.330 162 W C -0.314 176.320 176.519 0.192 0.000 1.063 162 W CA -0.205 57.238 57.345 0.163 0.000 1.222 162 W CB 1.046 30.537 29.460 0.050 0.000 1.349 162 W HN 0.755 nan 8.180 nan 0.000 0.536 163 E N 3.922 124.036 120.200 -0.144 0.000 2.335 163 E HA 0.439 4.785 4.350 -0.007 0.000 0.280 163 E C -1.841 174.481 176.600 -0.463 0.000 0.918 163 E CA -0.576 55.752 56.400 -0.119 0.000 0.765 163 E CB 2.102 31.840 29.700 0.063 0.000 1.218 163 E HN 0.264 nan 8.360 nan 0.000 0.425 164 S N 1.691 117.268 115.700 -0.206 0.000 2.536 164 S HA 0.378 4.844 4.470 -0.007 0.000 0.271 164 S C -0.700 174.082 174.600 0.303 0.000 1.134 164 S CA -0.507 57.716 58.200 0.038 0.000 0.897 164 S CB 1.795 65.095 63.200 0.168 0.000 1.094 164 S HN 0.351 nan 8.310 nan 0.000 0.473 165 S N 2.533 118.373 115.700 0.233 0.000 2.575 165 S HA 0.490 4.955 4.470 -0.007 0.000 0.237 165 S C 0.620 175.350 174.600 0.217 0.000 0.975 165 S CA 0.301 58.650 58.200 0.249 0.000 0.960 165 S CB 0.345 63.622 63.200 0.130 0.000 0.822 165 S HN 1.804 nan 8.310 nan 0.000 0.472 166 A N 0.625 123.560 122.820 0.192 0.000 2.800 166 A HA -0.132 4.184 4.320 -0.007 0.000 0.292 166 A C 1.084 178.704 177.584 0.061 0.000 1.474 166 A CA 0.713 52.752 52.037 0.003 0.000 0.744 166 A CB -1.823 17.026 19.000 -0.252 0.000 1.044 166 A HN 0.677 nan 8.150 nan 0.000 0.489 167 G N -1.413 107.470 108.800 0.139 0.000 3.337 167 G HA2 0.551 4.507 3.960 -0.007 0.000 0.246 167 G HA3 0.551 4.507 3.960 -0.007 0.000 0.246 167 G C 1.576 176.552 174.900 0.128 0.000 1.131 167 G CA 1.338 46.496 45.100 0.098 0.000 0.773 167 G HN 2.374 nan 8.290 nan 0.000 0.544 168 G N -0.531 108.412 108.800 0.238 0.000 2.176 168 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.232 168 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.232 168 G C 0.360 175.476 174.900 0.360 0.000 0.986 168 G CA 0.592 45.875 45.100 0.306 0.000 0.643 168 G HN 1.662 nan 8.290 nan 0.000 0.522 169 S N -0.662 115.199 115.700 0.268 0.000 2.607 169 S HA 0.916 5.382 4.470 -0.007 0.000 0.273 169 S C -0.735 173.781 174.600 -0.139 0.000 1.148 169 S CA -0.291 57.864 58.200 -0.074 0.000 0.833 169 S CB 2.569 65.698 63.200 -0.119 0.000 1.130 169 S HN 1.744 nan 8.310 nan 0.000 0.470 170 F N -1.012 118.651 119.950 -0.478 0.000 2.643 170 F HA 0.882 5.405 4.527 -0.007 0.000 0.314 170 F C -0.508 175.088 175.800 -0.341 0.000 1.096 170 F CA -0.669 57.002 58.000 -0.547 0.000 0.953 170 F CB 1.309 39.709 39.000 -1.002 0.000 1.345 170 F HN 0.807 nan 8.300 nan 0.000 0.468 171 T N -0.131 114.331 114.554 -0.154 0.000 2.888 171 T HA 0.824 5.169 4.350 -0.007 0.000 0.284 171 T C -1.214 173.557 174.700 0.119 0.000 1.017 171 T CA -0.758 61.307 62.100 -0.057 0.000 1.022 171 T CB 1.635 70.474 68.868 -0.048 0.000 1.013 171 T HN 0.736 nan 8.240 nan 0.000 0.465 172 V N 3.060 123.101 119.914 0.211 0.000 2.709 172 V HA 0.828 4.943 4.120 -0.007 0.000 0.308 172 V C -0.211 176.020 176.094 0.228 0.000 1.062 172 V CA -1.026 61.447 62.300 0.289 0.000 0.901 172 V CB 1.825 33.876 31.823 0.380 0.000 1.003 172 V HN 1.206 nan 8.190 nan 0.000 0.425 173 R N 0.874 121.526 120.500 0.254 0.000 2.734 173 R HA 0.612 4.948 4.340 -0.007 0.000 0.271 173 R C -0.745 175.726 176.300 0.286 0.000 1.021 173 R CA -0.720 55.514 56.100 0.223 0.000 0.893 173 R CB 1.668 32.049 30.300 0.134 0.000 1.244 173 R HN 0.631 nan 8.270 nan 0.000 0.464 174 T N -0.774 113.904 114.554 0.206 0.000 2.834 174 T HA 0.078 4.424 4.350 -0.007 0.000 0.298 174 T C -0.043 174.659 174.700 0.004 0.000 0.966 174 T CA -0.455 61.660 62.100 0.024 0.000 1.141 174 T CB 0.776 69.611 68.868 -0.055 0.000 0.905 174 T HN 0.545 nan 8.240 nan 0.000 0.535 175 D N 2.164 122.543 120.400 -0.034 0.000 2.345 175 D HA 0.239 4.875 4.640 -0.007 0.000 0.247 175 D C 1.225 177.515 176.300 -0.016 0.000 1.108 175 D CA -0.194 53.810 54.000 0.008 0.000 0.894 175 D CB 1.088 41.902 40.800 0.023 0.000 1.203 175 D HN 0.729 nan 8.370 nan 0.000 0.430 176 T N 0.051 114.609 114.554 0.007 0.000 3.132 176 T HA 0.410 4.756 4.350 -0.007 0.000 0.274 176 T C 1.010 175.715 174.700 0.009 0.000 1.011 176 T CA -0.278 61.823 62.100 0.001 0.000 0.899 176 T CB 0.172 69.044 68.868 0.007 0.000 1.089 176 T HN 0.274 nan 8.240 nan 0.000 0.543 177 G N 1.045 109.855 108.800 0.016 0.000 2.489 177 G HA2 0.409 4.364 3.960 -0.007 0.000 0.271 177 G HA3 0.409 4.364 3.960 -0.007 0.000 0.271 177 G C -0.229 174.676 174.900 0.009 0.000 1.427 177 G CA -0.727 44.385 45.100 0.019 0.000 1.057 177 G HN 0.311 nan 8.290 nan 0.000 0.532 178 E N 0.941 121.147 120.200 0.009 0.000 2.465 178 E HA 0.090 4.436 4.350 -0.007 0.000 0.260 178 E C -2.022 174.575 176.600 -0.006 0.000 0.980 178 E CA -0.837 55.563 56.400 0.000 0.000 0.927 178 E CB 0.412 30.111 29.700 -0.003 0.000 0.934 178 E HN 0.076 nan 8.360 nan 0.000 0.459 179 P HA 0.088 nan 4.420 nan 0.000 0.271 179 P C -0.298 176.992 177.300 -0.017 0.000 1.220 179 P CA 0.328 63.419 63.100 -0.016 0.000 0.768 179 P CB 0.470 32.159 31.700 -0.018 0.000 0.848 180 M N 1.622 121.212 119.600 -0.017 0.000 2.367 180 M HA 0.325 4.801 4.480 -0.007 0.000 0.339 180 M C 1.693 177.979 176.300 -0.023 0.000 1.177 180 M CA -0.352 54.938 55.300 -0.018 0.000 1.068 180 M CB 1.575 34.168 32.600 -0.012 0.000 1.602 180 M HN 0.417 nan 8.290 nan 0.000 0.457 181 G N 1.601 110.385 108.800 -0.027 0.000 2.434 181 G HA2 -0.050 3.906 3.960 -0.007 0.000 0.214 181 G HA3 -0.050 3.906 3.960 -0.007 0.000 0.214 181 G C 0.527 175.401 174.900 -0.043 0.000 1.202 181 G CA 0.559 45.638 45.100 -0.035 0.000 0.788 181 G HN 0.658 nan 8.290 nan 0.000 0.539 182 R N -1.919 118.550 120.500 -0.053 0.000 2.634 182 R HA 0.507 4.842 4.340 -0.007 0.000 0.263 182 R C -0.364 175.896 176.300 -0.067 0.000 1.060 182 R CA 0.270 56.330 56.100 -0.066 0.000 0.898 182 R CB 0.760 31.001 30.300 -0.099 0.000 1.253 182 R HN 0.989 nan 8.270 nan 0.000 0.461 183 G N 0.810 109.575 108.800 -0.059 0.000 2.306 183 G HA2 0.006 3.961 3.960 -0.007 0.000 0.262 183 G HA3 0.006 3.961 3.960 -0.007 0.000 0.262 183 G C -1.467 173.413 174.900 -0.033 0.000 1.263 183 G CA -0.332 44.732 45.100 -0.061 0.000 1.088 183 G HN 0.624 nan 8.290 nan 0.000 0.489 184 T N 0.342 114.872 114.554 -0.039 0.000 2.916 184 T HA 0.640 4.985 4.350 -0.007 0.000 0.298 184 T C -0.692 173.996 174.700 -0.020 0.000 1.031 184 T CA -0.478 61.603 62.100 -0.033 0.000 0.993 184 T CB 1.930 70.758 68.868 -0.066 0.000 1.045 184 T HN 0.742 nan 8.240 nan 0.000 0.454 185 K N 2.593 122.991 120.400 -0.003 0.000 2.502 185 K HA 0.653 4.969 4.320 -0.007 0.000 0.254 185 K C -1.479 175.137 176.600 0.027 0.000 0.947 185 K CA -0.605 55.687 56.287 0.010 0.000 0.834 185 K CB 1.123 33.631 32.500 0.014 0.000 1.112 185 K HN 0.357 nan 8.250 nan 0.000 0.427 186 V N 6.494 126.425 119.914 0.028 0.000 2.347 186 V HA 0.394 4.509 4.120 -0.007 0.000 0.280 186 V C -0.160 175.950 176.094 0.026 0.000 1.021 186 V CA -0.676 61.657 62.300 0.056 0.000 0.847 186 V CB 1.091 32.959 31.823 0.075 0.000 0.990 186 V HN 0.703 nan 8.190 nan 0.000 0.444 187 I N 6.302 126.886 120.570 0.023 0.000 2.328 187 I HA 0.368 4.534 4.170 -0.007 0.000 0.287 187 I C -0.381 175.638 176.117 -0.163 0.000 1.012 187 I CA -0.283 60.965 61.300 -0.087 0.000 1.195 187 I CB 1.164 39.103 38.000 -0.102 0.000 1.350 187 I HN 0.368 nan 8.210 nan 0.000 0.464 188 L N 6.267 127.376 121.223 -0.190 0.000 2.261 188 L HA 0.326 4.662 4.340 -0.007 0.000 0.289 188 L C 0.061 176.776 176.870 -0.258 0.000 1.059 188 L CA -0.530 54.189 54.840 -0.202 0.000 0.816 188 L CB 0.034 41.981 42.059 -0.187 0.000 1.191 188 L HN 0.504 nan 8.230 nan 0.000 0.431 189 H N 5.487 124.526 119.070 -0.051 0.000 2.911 189 H HA 0.278 4.829 4.556 -0.007 0.000 0.273 189 H C -0.046 175.253 175.328 -0.049 0.000 1.157 189 H CA -0.390 55.643 56.048 -0.025 0.000 1.402 189 H CB 0.788 30.552 29.762 0.003 0.000 1.463 189 H HN 0.449 nan 8.280 nan 0.000 0.475 190 L N 3.038 124.278 121.223 0.028 0.000 2.417 190 L HA 0.120 4.456 4.340 -0.007 0.000 0.268 190 L C 0.924 177.807 176.870 0.022 0.000 1.158 190 L CA -0.310 54.523 54.840 -0.012 0.000 0.819 190 L CB 0.715 42.776 42.059 0.003 0.000 1.112 190 L HN 0.390 nan 8.230 nan 0.000 0.458 191 K N 1.559 121.963 120.400 0.007 0.000 2.380 191 K HA -0.066 4.249 4.320 -0.007 0.000 0.267 191 K C 0.988 177.612 176.600 0.039 0.000 0.990 191 K CA -0.022 56.282 56.287 0.029 0.000 0.946 191 K CB 0.653 33.169 32.500 0.028 0.000 0.937 191 K HN 0.569 nan 8.250 nan 0.000 0.491 192 E N 1.772 121.996 120.200 0.040 0.000 2.118 192 E HA -0.243 4.103 4.350 -0.007 0.000 0.195 192 E C 0.762 177.386 176.600 0.039 0.000 0.992 192 E CA 1.733 58.155 56.400 0.038 0.000 0.804 192 E CB 0.145 29.865 29.700 0.033 0.000 0.741 192 E HN 0.650 nan 8.360 nan 0.000 0.458 193 D N -0.532 119.897 120.400 0.047 0.000 2.358 193 D HA -0.056 4.580 4.640 -0.007 0.000 0.224 193 D C 0.396 176.736 176.300 0.066 0.000 1.123 193 D CA 0.088 54.119 54.000 0.051 0.000 0.833 193 D CB 0.331 41.167 40.800 0.060 0.000 0.946 193 D HN 0.101 nan 8.370 nan 0.000 0.505 194 Q N 0.035 119.880 119.800 0.075 0.000 2.115 194 Q HA 0.089 4.424 4.340 -0.007 0.000 0.249 194 Q C 0.975 177.054 176.000 0.133 0.000 0.830 194 Q CA 0.167 56.053 55.803 0.137 0.000 1.104 194 Q CB 0.850 29.678 28.738 0.151 0.000 1.207 194 Q HN 0.411 nan 8.270 nan 0.000 0.464 195 T N -2.523 112.062 114.554 0.052 0.000 3.118 195 T HA -0.094 4.251 4.350 -0.007 0.000 0.260 195 T C 1.456 176.150 174.700 -0.010 0.000 1.139 195 T CA 0.812 62.935 62.100 0.039 0.000 1.085 195 T CB -0.007 68.876 68.868 0.025 0.000 0.934 195 T HN 0.476 nan 8.240 nan 0.000 0.518 196 E N 0.354 120.481 120.200 -0.120 0.000 2.265 196 E HA -0.198 4.147 4.350 -0.007 0.000 0.196 196 E C 0.855 177.293 176.600 -0.270 0.000 0.996 196 E CA 0.848 57.104 56.400 -0.239 0.000 0.832 196 E CB -0.684 28.789 29.700 -0.380 0.000 0.756 196 E HN 0.645 nan 8.360 nan 0.000 0.491 197 Y N 0.759 121.103 120.300 0.073 0.000 2.502 197 Y HA 0.180 4.725 4.550 -0.007 0.000 0.295 197 Y C 1.570 177.520 175.900 0.084 0.000 1.193 197 Y CA 0.273 58.442 58.100 0.116 0.000 1.295 197 Y CB 0.098 38.683 38.460 0.209 0.000 1.059 197 Y HN 0.041 nan 8.280 nan 0.000 0.514 198 L N -0.560 120.737 121.223 0.123 0.000 2.529 198 L HA 0.091 4.427 4.340 -0.007 0.000 0.223 198 L C 0.363 177.264 176.870 0.052 0.000 1.113 198 L CA 0.285 55.177 54.840 0.085 0.000 0.861 198 L CB 0.012 42.107 42.059 0.059 0.000 1.012 198 L HN 0.090 nan 8.230 nan 0.000 0.461 199 E N 0.682 120.899 120.200 0.028 0.000 2.259 199 E HA -0.013 4.332 4.350 -0.007 0.000 0.281 199 E C 0.537 177.146 176.600 0.016 0.000 1.027 199 E CA -0.171 56.234 56.400 0.008 0.000 0.838 199 E CB 1.503 31.191 29.700 -0.021 0.000 1.066 199 E HN 0.107 nan 8.360 nan 0.000 0.401 200 E N 4.077 124.283 120.200 0.009 0.000 2.049 200 E HA -0.305 4.040 4.350 -0.007 0.000 0.198 200 E C 1.964 178.563 176.600 -0.002 0.000 1.007 200 E CA 1.357 57.759 56.400 0.004 0.000 0.809 200 E CB 0.133 29.829 29.700 -0.007 0.000 0.749 200 E HN 0.436 nan 8.360 nan 0.000 0.450 201 R N 0.220 120.715 120.500 -0.008 0.000 2.096 201 R HA -0.184 4.151 4.340 -0.007 0.000 0.235 201 R C 2.443 178.739 176.300 -0.007 0.000 1.127 201 R CA 1.643 57.736 56.100 -0.012 0.000 0.968 201 R CB -0.117 30.174 30.300 -0.016 0.000 0.861 201 R HN -0.002 nan 8.270 nan 0.000 0.440 202 R N 0.714 121.211 120.500 -0.006 0.000 2.066 202 R HA 0.005 4.340 4.340 -0.007 0.000 0.232 202 R C 2.149 178.479 176.300 0.050 0.000 1.131 202 R CA 1.549 57.650 56.100 0.002 0.000 0.955 202 R CB -0.371 29.900 30.300 -0.047 0.000 0.851 202 R HN 0.273 nan 8.270 nan 0.000 0.432 203 I N 0.622 121.227 120.570 0.059 0.000 2.179 203 I HA -0.295 3.871 4.170 -0.007 0.000 0.242 203 I C 2.109 178.239 176.117 0.022 0.000 1.088 203 I CA 1.491 62.830 61.300 0.064 0.000 1.357 203 I CB -0.348 37.688 38.000 0.059 0.000 1.051 203 I HN 0.195 nan 8.210 nan 0.000 0.409 204 K N 0.970 121.372 120.400 0.003 0.000 2.044 204 K HA -0.242 4.074 4.320 -0.007 0.000 0.210 204 K C 2.012 178.600 176.600 -0.020 0.000 1.049 204 K CA 2.129 58.406 56.287 -0.017 0.000 0.927 204 K CB -0.264 32.221 32.500 -0.024 0.000 0.713 204 K HN 0.555 nan 8.250 nan 0.000 0.443 205 E N 0.902 121.095 120.200 -0.011 0.000 2.107 205 E HA -0.155 4.191 4.350 -0.007 0.000 0.191 205 E C 2.052 178.640 176.600 -0.020 0.000 0.982 205 E CA 0.953 57.340 56.400 -0.021 0.000 0.809 205 E CB -0.356 29.336 29.700 -0.013 0.000 0.756 205 E HN 0.291 nan 8.360 nan 0.000 0.459 206 I N 1.515 122.099 120.570 0.023 0.000 2.179 206 I HA -0.230 3.935 4.170 -0.007 0.000 0.242 206 I C 2.485 178.617 176.117 0.025 0.000 1.088 206 I CA 0.839 62.178 61.300 0.064 0.000 1.357 206 I CB -0.169 37.877 38.000 0.077 0.000 1.051 206 I HN 0.014 nan 8.210 nan 0.000 0.409 207 V N 1.007 120.912 119.914 -0.015 0.000 2.358 207 V HA -0.295 3.821 4.120 -0.007 0.000 0.246 207 V C 2.511 178.566 176.094 -0.066 0.000 1.047 207 V CA 1.948 64.227 62.300 -0.036 0.000 1.035 207 V CB -0.680 31.121 31.823 -0.037 0.000 0.658 207 V HN 0.412 nan 8.190 nan 0.000 0.452 208 K N 0.388 120.743 120.400 -0.075 0.000 2.097 208 K HA -0.234 4.082 4.320 -0.007 0.000 0.206 208 K C 2.242 178.746 176.600 -0.159 0.000 1.049 208 K CA 1.780 58.004 56.287 -0.105 0.000 0.933 208 K CB -0.110 32.339 32.500 -0.085 0.000 0.717 208 K HN 0.414 nan 8.250 nan 0.000 0.442 209 K N -1.012 119.277 120.400 -0.185 0.000 2.116 209 K HA -0.100 4.216 4.320 -0.007 0.000 0.203 209 K C 1.441 177.787 176.600 -0.423 0.000 1.052 209 K CA 1.119 57.207 56.287 -0.332 0.000 0.952 209 K CB 0.154 32.394 32.500 -0.435 0.000 0.729 209 K HN 0.296 nan 8.250 nan 0.000 0.446 210 H N -1.500 117.497 119.070 -0.123 0.000 2.885 210 H HA 0.248 4.799 4.556 -0.008 0.000 0.260 210 H C 0.350 175.595 175.328 -0.139 0.000 0.985 210 H CA 0.261 56.238 56.048 -0.119 0.000 1.210 210 H CB 1.249 30.952 29.762 -0.099 0.000 1.466 210 H HN 0.018 nan 8.280 nan 0.000 0.493 211 S N 2.428 118.096 115.700 -0.054 0.000 2.711 211 S HA 0.000 4.466 4.470 -0.007 0.000 0.247 211 S C 1.812 176.324 174.600 -0.146 0.000 1.079 211 S CA -0.359 57.802 58.200 -0.065 0.000 1.050 211 S CB 0.636 63.819 63.200 -0.028 0.000 0.885 211 S HN 0.367 nan 8.310 nan 0.000 0.498 212 Q N 0.695 120.290 119.800 -0.343 0.000 2.170 212 Q HA -0.064 4.272 4.340 -0.007 0.000 0.203 212 Q C 0.430 176.233 176.000 -0.329 0.000 0.976 212 Q CA 1.641 57.174 55.803 -0.450 0.000 0.858 212 Q CB -0.710 27.567 28.738 -0.768 0.000 0.907 212 Q HN 0.588 nan 8.270 nan 0.000 0.433 213 F N 0.827 120.780 119.950 0.005 0.000 2.664 213 F HA 0.318 4.842 4.527 -0.005 0.000 0.303 213 F C 0.660 176.462 175.800 0.004 0.000 1.092 213 F CA -1.395 56.605 58.000 0.001 0.000 1.305 213 F CB 0.211 39.213 39.000 0.005 0.000 1.054 213 F HN -0.106 nan 8.300 nan 0.000 0.565 214 I N 1.015 121.665 120.570 0.133 0.000 2.517 214 I HA 0.087 4.253 4.170 -0.007 0.000 0.285 214 I C 1.411 177.568 176.117 0.067 0.000 1.106 214 I CA 0.176 61.548 61.300 0.121 0.000 1.402 214 I CB 0.245 38.314 38.000 0.115 0.000 1.399 214 I HN 0.179 nan 8.210 nan 0.000 0.535 215 G N 6.929 115.712 108.800 -0.028 0.000 3.639 215 G HA2 0.231 4.187 3.960 -0.007 0.000 0.279 215 G HA3 0.231 4.187 3.960 -0.007 0.000 0.279 215 G C -0.320 174.252 174.900 -0.546 0.000 1.312 215 G CA 0.034 44.986 45.100 -0.246 0.000 1.355 215 G HN 0.480 nan 8.290 nan 0.000 0.595 216 Y N -1.186 119.127 120.300 0.020 0.000 2.588 216 Y HA 0.425 4.972 4.550 -0.005 0.000 0.343 216 Y C -2.280 173.639 175.900 0.031 0.000 1.065 216 Y CA -2.593 55.520 58.100 0.023 0.000 1.038 216 Y CB 1.784 40.256 38.460 0.020 0.000 1.297 216 Y HN -0.050 nan 8.280 nan 0.000 0.467 217 P HA 0.212 nan 4.420 nan 0.000 0.267 217 P C -0.877 176.496 177.300 0.122 0.000 1.209 217 P CA 0.514 63.695 63.100 0.135 0.000 0.763 217 P CB 0.278 32.066 31.700 0.147 0.000 0.816 218 I N 2.961 123.567 120.570 0.060 0.000 2.355 218 I HA 0.273 4.439 4.170 -0.007 0.000 0.288 218 I C -0.018 176.089 176.117 -0.017 0.000 0.999 218 I CA -0.222 61.097 61.300 0.032 0.000 1.163 218 I CB 1.682 39.695 38.000 0.022 0.000 1.316 218 I HN 0.173 nan 8.210 nan 0.000 0.454 219 T N 6.837 121.375 114.554 -0.027 0.000 2.812 219 T HA 0.413 4.758 4.350 -0.007 0.000 0.282 219 T C -0.573 174.053 174.700 -0.123 0.000 0.990 219 T CA -0.439 61.586 62.100 -0.124 0.000 0.960 219 T CB 1.755 70.524 68.868 -0.164 0.000 0.948 219 T HN 0.239 nan 8.240 nan 0.000 0.438 220 L N 3.947 125.041 121.223 -0.215 0.000 2.292 220 L HA 0.635 4.971 4.340 -0.007 0.000 0.284 220 L C -1.484 175.194 176.870 -0.321 0.000 1.065 220 L CA -0.320 54.440 54.840 -0.132 0.000 0.806 220 L CB -0.083 41.922 42.059 -0.090 0.000 1.175 220 L HN 0.570 nan 8.230 nan 0.000 0.431 221 F N 5.214 125.145 119.950 -0.032 0.000 2.366 221 F HA 0.377 4.899 4.527 -0.008 0.000 0.366 221 F C -0.101 175.688 175.800 -0.018 0.000 1.096 221 F CA -0.881 57.102 58.000 -0.029 0.000 1.060 221 F CB 1.426 40.405 39.000 -0.036 0.000 1.282 221 F HN 0.090 nan 8.300 nan 0.000 0.450 222 V N 2.998 122.969 119.914 0.095 0.000 2.405 222 V HA 0.051 4.166 4.120 -0.007 0.000 0.264 222 V C 0.298 176.434 176.094 0.071 0.000 1.048 222 V CA -0.461 61.878 62.300 0.065 0.000 0.966 222 V CB 0.713 32.551 31.823 0.024 0.000 1.015 222 V HN 0.689 nan 8.190 nan 0.000 0.477 223 E N 5.494 125.733 120.200 0.066 0.000 2.229 223 E HA 0.377 4.723 4.350 -0.007 0.000 0.283 223 E C -0.625 175.988 176.600 0.023 0.000 1.030 223 E CA -0.558 55.869 56.400 0.045 0.000 0.836 223 E CB 0.624 30.345 29.700 0.035 0.000 1.068 223 E HN 0.621 nan 8.360 nan 0.000 0.401 224 K N 3.877 124.282 120.400 0.007 0.000 2.613 224 K HA 0.219 4.535 4.320 -0.007 0.000 0.248 224 K C -1.256 175.312 176.600 -0.054 0.000 0.959 224 K CA -0.713 55.566 56.287 -0.013 0.000 0.855 224 K CB 1.676 34.172 32.500 -0.006 0.000 1.143 224 K HN 0.425 nan 8.250 nan 0.000 0.437 225 E N 2.265 122.405 120.200 -0.101 0.000 2.384 225 E HA 0.134 4.479 4.350 -0.007 0.000 0.266 225 E C -0.360 176.041 176.600 -0.333 0.000 1.012 225 E CA 0.038 56.291 56.400 -0.244 0.000 0.901 225 E CB 0.579 30.059 29.700 -0.367 0.000 0.967 225 E HN 0.307 nan 8.360 nan 0.000 0.435 226 L N 2.018 123.082 121.223 -0.266 0.000 2.379 226 L HA 0.268 4.603 4.340 -0.007 0.000 0.269 226 L C 0.732 177.562 176.870 -0.067 0.000 1.084 226 L CA -0.675 54.099 54.840 -0.111 0.000 0.802 226 L CB 1.001 43.071 42.059 0.018 0.000 1.175 226 L HN 0.576 nan 8.230 nan 0.000 0.448 227 E N 1.644 121.858 120.200 0.023 0.000 2.558 227 E HA -0.133 4.212 4.350 -0.007 0.000 0.255 227 E C -0.314 176.223 176.600 -0.105 0.000 0.968 227 E CA 0.149 56.539 56.400 -0.018 0.000 0.939 227 E CB 0.098 29.611 29.700 -0.312 0.000 0.921 227 E HN 0.610 nan 8.360 nan 0.000 0.477 228 H N 2.915 122.041 119.070 0.093 0.000 3.415 228 H HA -0.175 4.376 4.556 -0.007 0.000 0.213 228 H C -0.643 174.438 175.328 -0.411 0.000 1.091 228 H CA 1.396 57.322 56.048 -0.203 0.000 1.182 228 H CB -1.694 27.841 29.762 -0.380 0.000 1.160 228 H HN 0.625 nan 8.280 nan 0.000 0.319 229 H N -0.313 118.958 119.070 0.336 0.000 2.779 229 H HA 0.251 4.803 4.556 -0.007 0.000 0.230 229 H C 0.442 175.847 175.328 0.127 0.000 1.365 229 H CA -0.214 55.938 56.048 0.173 0.000 1.086 229 H CB 0.232 30.035 29.762 0.069 0.000 2.038 229 H HN 0.340 nan 8.280 nan 0.000 0.558 230 H N -0.225 118.947 119.070 0.170 0.000 2.423 230 H HA 0.323 4.875 4.556 -0.007 0.000 0.309 230 H C 0.833 176.314 175.328 0.254 0.000 1.584 230 H CA 0.365 56.515 56.048 0.170 0.000 1.504 230 H CB 0.680 30.527 29.762 0.141 0.000 1.740 230 H HN 0.310 nan 8.280 nan 0.000 0.744 231 H N 0.000 119.189 119.070 0.198 0.000 2.539 231 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 231 H CA 0.000 56.116 56.048 0.114 0.000 1.023 231 H CB 0.000 29.819 29.762 0.096 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496