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 3eko_1_B DATA FIRST_RESID 9 DATA SEQUENCE DQPMEEEEVE TFAFQAEIAQ LMSLIINTFY SNKEIFLREL ISNSSDALDK DATA SEQUENCE IRYESLTDPS KLDSGKELHI NLIPNKQDRT LTIVDTGIGM TKADLINNLG DATA SEQUENCE TIAKXGTKAF MEALQAGADI SMIGQFGVGF YSAYLVAEKV TVITKHNDDE DATA SEQUENCE QYAWESSAGG SFTVRTDTGE PMGRGTKVIL HLKEDQTEYL EERRIKEIVK DATA SEQUENCE KHSQFIGYPI TLFVEKEL 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 0.000 176.300 176.300 0.001 0.000 2.045 9 D CA 0.000 54.000 54.000 0.001 0.000 0.868 9 D CB 0.000 40.800 40.800 0.001 0.000 0.688 10 Q N 1.898 121.699 119.800 0.001 0.000 2.241 10 Q HA 0.428 4.768 4.340 0.000 0.000 0.254 10 Q C -2.061 173.940 176.000 0.001 0.000 0.917 10 Q CA -1.490 54.314 55.803 0.001 0.000 0.919 10 Q CB 1.128 29.866 28.738 0.001 0.000 1.237 10 Q HN 0.386 nan 8.270 nan 0.000 0.434 11 P HA 0.122 nan 4.420 nan 0.000 0.269 11 P C 0.301 177.602 177.300 0.003 0.000 1.209 11 P CA -0.052 63.049 63.100 0.002 0.000 0.776 11 P CB 0.786 32.487 31.700 0.002 0.000 0.876 12 M N 0.004 119.606 119.600 0.003 0.000 2.213 12 M HA -0.099 4.381 4.480 0.000 0.000 0.263 12 M C 0.901 177.203 176.300 0.003 0.000 1.062 12 M CA 1.646 56.947 55.300 0.003 0.000 1.105 12 M CB -0.342 32.260 32.600 0.004 0.000 1.385 12 M HN 0.520 nan 8.290 nan 0.000 0.417 13 E N -0.648 119.554 120.200 0.004 0.000 2.380 13 E HA 0.447 4.797 4.350 0.000 0.000 0.281 13 E C -1.437 175.167 176.600 0.006 0.000 0.999 13 E CA -0.787 55.616 56.400 0.005 0.000 0.800 13 E CB 1.558 31.262 29.700 0.006 0.000 1.228 13 E HN 0.082 nan 8.360 nan 0.000 0.436 14 E N 1.205 121.409 120.200 0.007 0.000 2.256 14 E HA 0.341 4.691 4.350 0.000 0.000 0.268 14 E C -1.285 175.322 176.600 0.013 0.000 0.877 14 E CA -0.683 55.722 56.400 0.008 0.000 0.757 14 E CB 2.353 32.056 29.700 0.006 0.000 1.183 14 E HN 0.586 nan 8.360 nan 0.000 0.418 15 E N 2.083 122.293 120.200 0.016 0.000 2.390 15 E HA 0.303 4.654 4.350 0.000 0.000 0.280 15 E C -0.991 175.623 176.600 0.024 0.000 0.992 15 E CA -0.969 55.446 56.400 0.025 0.000 0.790 15 E CB 1.361 31.081 29.700 0.034 0.000 1.248 15 E HN 0.109 nan 8.360 nan 0.000 0.447 16 E N 0.958 121.177 120.200 0.031 0.000 2.354 16 E HA 0.270 4.620 4.350 0.000 0.000 0.269 16 E C -0.546 176.073 176.600 0.030 0.000 1.036 16 E CA -0.416 55.997 56.400 0.021 0.000 0.876 16 E CB 1.855 31.569 29.700 0.024 0.000 1.009 16 E HN 0.317 nan 8.360 nan 0.000 0.416 17 V N 3.296 123.212 119.914 0.003 0.000 2.409 17 V HA 0.189 4.309 4.120 0.000 0.000 0.291 17 V C 0.001 176.063 176.094 -0.053 0.000 1.020 17 V CA -0.631 61.669 62.300 -0.000 0.000 0.848 17 V CB 1.482 33.300 31.823 -0.009 0.000 0.990 17 V HN 0.529 nan 8.190 nan 0.000 0.430 18 E N 2.368 122.537 120.200 -0.052 0.000 2.191 18 E HA 0.542 4.892 4.350 0.000 0.000 0.278 18 E C -0.735 175.693 176.600 -0.286 0.000 0.972 18 E CA -0.520 55.760 56.400 -0.201 0.000 0.804 18 E CB 1.965 31.569 29.700 -0.160 0.000 1.110 18 E HN 0.606 nan 8.360 nan 0.000 0.394 19 T N 3.064 117.338 114.554 -0.467 0.000 2.779 19 T HA 0.448 4.798 4.350 0.000 0.000 0.280 19 T C -0.855 173.390 174.700 -0.757 0.000 0.987 19 T CA -0.487 61.326 62.100 -0.478 0.000 0.966 19 T CB 0.226 68.903 68.868 -0.319 0.000 0.933 19 T HN 0.200 nan 8.240 nan 0.000 0.442 20 F N 1.490 120.967 119.950 -0.789 0.000 2.522 20 F HA 0.676 5.203 4.527 0.000 0.000 0.324 20 F C 0.563 175.923 175.800 -0.734 0.000 1.077 20 F CA -1.187 56.314 58.000 -0.832 0.000 0.944 20 F CB 1.313 39.551 39.000 -1.269 0.000 1.175 20 F HN 0.595 nan 8.300 nan 0.000 0.468 21 A N 2.626 125.335 122.820 -0.186 0.000 2.363 21 A HA 0.549 4.869 4.320 0.000 0.000 0.270 21 A C -0.776 176.850 177.584 0.070 0.000 1.121 21 A CA -0.367 51.629 52.037 -0.068 0.000 0.800 21 A CB -0.105 18.899 19.000 0.007 0.000 1.052 21 A HN 0.533 nan 8.150 nan 0.000 0.493 22 F N 1.278 121.376 119.950 0.247 0.000 2.563 22 F HA 0.091 4.619 4.527 0.001 0.000 0.363 22 F C 1.434 177.329 175.800 0.158 0.000 1.123 22 F CA 0.728 58.897 58.000 0.281 0.000 1.307 22 F CB 0.573 39.698 39.000 0.207 0.000 1.115 22 F HN 0.611 nan 8.300 nan 0.000 0.592 23 Q N 2.306 122.324 119.800 0.364 0.000 2.386 23 Q HA 0.053 4.393 4.340 0.000 0.000 0.282 23 Q C 1.009 177.099 176.000 0.150 0.000 1.050 23 Q CA 0.387 56.312 55.803 0.204 0.000 0.918 23 Q CB 1.204 30.040 28.738 0.163 0.000 1.266 23 Q HN 0.904 nan 8.270 nan 0.000 0.423 24 A N 4.654 127.531 122.820 0.096 0.000 1.917 24 A HA -0.244 4.076 4.320 0.000 0.000 0.219 24 A C 1.721 179.317 177.584 0.021 0.000 1.182 24 A CA 2.145 54.217 52.037 0.059 0.000 0.633 24 A CB -0.337 18.688 19.000 0.042 0.000 0.819 24 A HN 0.916 nan 8.150 nan 0.000 0.448 25 E N -0.575 119.632 120.200 0.013 0.000 2.150 25 E HA -0.103 4.247 4.350 0.000 0.000 0.193 25 E C 1.816 178.371 176.600 -0.076 0.000 0.985 25 E CA 0.868 57.256 56.400 -0.021 0.000 0.814 25 E CB -0.127 29.572 29.700 -0.002 0.000 0.752 25 E HN 0.539 nan 8.360 nan 0.000 0.466 26 I N 1.053 121.570 120.570 -0.088 0.000 2.252 26 I HA -0.176 3.994 4.170 0.000 0.000 0.245 26 I C 2.421 178.332 176.117 -0.344 0.000 1.102 26 I CA 1.005 62.144 61.300 -0.268 0.000 1.385 26 I CB -1.380 36.485 38.000 -0.225 0.000 1.064 26 I HN 0.032 nan 8.210 nan 0.000 0.414 27 A N 0.437 123.159 122.820 -0.163 0.000 1.908 27 A HA -0.243 4.077 4.320 0.000 0.000 0.218 27 A C 2.265 179.761 177.584 -0.146 0.000 1.181 27 A CA 1.540 53.490 52.037 -0.145 0.000 0.627 27 A CB -0.647 18.375 19.000 0.036 0.000 0.818 27 A HN 0.508 nan 8.150 nan 0.000 0.445 28 Q N -1.163 118.575 119.800 -0.103 0.000 2.079 28 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 28 Q C 2.105 178.035 176.000 -0.117 0.000 0.974 28 Q CA 1.373 57.123 55.803 -0.089 0.000 0.840 28 Q CB -0.347 28.352 28.738 -0.065 0.000 0.898 28 Q HN 0.596 nan 8.270 nan 0.000 0.430 29 L N 0.381 121.512 121.223 -0.153 0.000 2.042 29 L HA -0.177 4.163 4.340 0.000 0.000 0.210 29 L C 2.081 178.862 176.870 -0.149 0.000 1.076 29 L CA 1.774 56.525 54.840 -0.149 0.000 0.749 29 L CB -0.254 41.702 42.059 -0.171 0.000 0.893 29 L HN 0.224 nan 8.230 nan 0.000 0.432 30 M N -1.675 117.774 119.600 -0.250 0.000 2.175 30 M HA -0.175 4.305 4.480 0.000 0.000 0.264 30 M C 2.485 178.695 176.300 -0.149 0.000 1.063 30 M CA 1.717 56.866 55.300 -0.251 0.000 1.119 30 M CB -0.415 31.901 32.600 -0.474 0.000 1.377 30 M HN 0.410 nan 8.290 nan 0.000 0.415 31 S N 0.812 116.437 115.700 -0.125 0.000 2.368 31 S HA -0.067 4.403 4.470 0.000 0.000 0.224 31 S C 1.801 176.384 174.600 -0.027 0.000 1.029 31 S CA 1.063 59.223 58.200 -0.066 0.000 0.988 31 S CB -0.195 62.971 63.200 -0.056 0.000 0.838 31 S HN 0.383 nan 8.310 nan 0.000 0.462 32 L N 0.869 122.074 121.223 -0.029 0.000 2.046 32 L HA -0.058 4.282 4.340 0.000 0.000 0.208 32 L C 2.349 179.270 176.870 0.085 0.000 1.077 32 L CA 1.242 56.087 54.840 0.008 0.000 0.747 32 L CB -0.482 41.565 42.059 -0.020 0.000 0.896 32 L HN 0.356 nan 8.230 nan 0.000 0.432 33 I N -0.343 120.279 120.570 0.087 0.000 2.286 33 I HA -0.304 3.866 4.170 0.000 0.000 0.248 33 I C 2.347 178.561 176.117 0.161 0.000 1.115 33 I CA 1.464 62.863 61.300 0.165 0.000 1.392 33 I CB -0.135 37.941 38.000 0.127 0.000 1.065 33 I HN 0.203 nan 8.210 nan 0.000 0.418 34 I N 0.561 121.189 120.570 0.097 0.000 2.353 34 I HA -0.215 3.955 4.170 0.000 0.000 0.248 34 I C 1.706 177.868 176.117 0.075 0.000 1.119 34 I CA 1.171 62.528 61.300 0.094 0.000 1.417 34 I CB -0.257 37.778 38.000 0.057 0.000 1.078 34 I HN 0.302 nan 8.210 nan 0.000 0.421 35 N N -0.339 118.392 118.700 0.052 0.000 2.254 35 N HA 0.082 4.822 4.740 0.000 0.000 0.190 35 N C 0.088 175.605 175.510 0.011 0.000 1.107 35 N CA 0.329 53.398 53.050 0.031 0.000 0.869 35 N CB 0.696 39.190 38.487 0.013 0.000 0.983 35 N HN 0.159 nan 8.380 nan 0.000 0.487 36 T N 0.964 115.513 114.554 -0.008 0.000 2.829 36 T HA 0.268 4.618 4.350 0.000 0.000 0.282 36 T C -0.440 174.103 174.700 -0.263 0.000 0.990 36 T CA -0.518 61.489 62.100 -0.154 0.000 1.028 36 T CB 1.300 70.013 68.868 -0.258 0.000 0.951 36 T HN -0.017 nan 8.240 nan 0.000 0.460 37 F N 3.885 123.611 119.950 -0.374 0.000 2.456 37 F HA 0.498 5.025 4.527 0.000 0.000 0.358 37 F C -1.148 174.313 175.800 -0.566 0.000 1.095 37 F CA -0.427 57.394 58.000 -0.298 0.000 1.216 37 F CB 0.268 39.176 39.000 -0.152 0.000 1.125 37 F HN 0.478 nan 8.300 nan 0.000 0.549 38 Y N 2.445 122.279 120.300 -0.777 0.000 2.512 38 Y HA 0.244 4.794 4.550 0.000 0.000 0.348 38 Y C 0.862 176.175 175.900 -0.979 0.000 0.990 38 Y CA -0.733 57.012 58.100 -0.592 0.000 1.033 38 Y CB 2.048 40.361 38.460 -0.246 0.000 1.259 38 Y HN 0.537 nan 8.280 nan 0.000 0.461 39 S N -0.644 114.879 115.700 -0.295 0.000 2.575 39 S HA -0.003 4.467 4.470 0.000 0.000 0.215 39 S C 0.124 174.725 174.600 0.001 0.000 0.966 39 S CA 0.164 58.293 58.200 -0.118 0.000 0.911 39 S CB -0.451 62.844 63.200 0.159 0.000 0.780 39 S HN 0.713 nan 8.310 nan 0.000 0.514 40 N N 0.765 119.471 118.700 0.009 0.000 2.642 40 N HA 0.256 4.997 4.740 0.000 0.000 0.308 40 N C -0.087 175.445 175.510 0.037 0.000 1.914 40 N CA -0.620 52.463 53.050 0.053 0.000 0.893 40 N CB 0.251 38.772 38.487 0.057 0.000 1.322 40 N HN 0.181 nan 8.380 nan 0.000 0.490 41 K N 0.518 120.956 120.400 0.063 0.000 2.442 41 K HA -0.125 4.195 4.320 0.000 0.000 0.198 41 K C 1.347 178.023 176.600 0.126 0.000 1.042 41 K CA 1.001 57.333 56.287 0.075 0.000 0.958 41 K CB 0.214 32.766 32.500 0.086 0.000 0.766 41 K HN 0.598 nan 8.250 nan 0.000 0.474 42 E N 1.543 121.829 120.200 0.144 0.000 2.401 42 E HA -0.186 4.165 4.350 0.000 0.000 0.199 42 E C 1.663 178.118 176.600 -0.242 0.000 1.023 42 E CA 0.914 57.345 56.400 0.052 0.000 0.859 42 E CB -0.621 29.214 29.700 0.225 0.000 0.780 42 E HN 0.457 nan 8.360 nan 0.000 0.523 43 I N -0.300 120.144 120.570 -0.210 0.000 2.916 43 I HA -0.095 4.075 4.170 0.000 0.000 0.267 43 I C 2.187 178.117 176.117 -0.312 0.000 1.263 43 I CA 0.547 61.628 61.300 -0.365 0.000 1.471 43 I CB -0.942 36.888 38.000 -0.284 0.000 1.089 43 I HN 0.138 nan 8.210 nan 0.000 0.468 44 F N 0.755 120.555 119.950 -0.249 0.000 2.161 44 F HA -0.160 4.367 4.527 0.000 0.000 0.300 44 F C 1.912 177.582 175.800 -0.217 0.000 1.089 44 F CA 1.401 59.257 58.000 -0.240 0.000 1.282 44 F CB -1.048 37.779 39.000 -0.288 0.000 1.010 44 F HN 0.180 nan 8.300 nan 0.000 0.485 45 L N 1.059 121.357 121.223 -1.542 0.000 2.109 45 L HA 0.018 4.359 4.340 0.000 0.000 0.207 45 L C 2.752 179.348 176.870 -0.457 0.000 1.086 45 L CA 1.517 55.717 54.840 -1.067 0.000 0.760 45 L CB -0.983 40.425 42.059 -1.086 0.000 0.910 45 L HN 0.290 nan 8.230 nan 0.000 0.437 46 R N -0.604 119.659 120.500 -0.396 0.000 2.091 46 R HA -0.169 4.171 4.340 0.000 0.000 0.238 46 R C 1.973 178.181 176.300 -0.152 0.000 1.136 46 R CA 1.636 57.606 56.100 -0.216 0.000 0.959 46 R CB -0.095 30.048 30.300 -0.262 0.000 0.856 46 R HN 0.377 nan 8.270 nan 0.000 0.437 47 E N 0.722 120.823 120.200 -0.166 0.000 2.072 47 E HA -0.163 4.187 4.350 0.000 0.000 0.191 47 E C 2.147 178.709 176.600 -0.064 0.000 0.985 47 E CA 0.986 57.331 56.400 -0.092 0.000 0.801 47 E CB -0.191 29.465 29.700 -0.073 0.000 0.750 47 E HN 0.433 nan 8.360 nan 0.000 0.452 48 L N 0.364 121.537 121.223 -0.084 0.000 2.109 48 L HA -0.069 4.271 4.340 0.000 0.000 0.207 48 L C 2.544 179.392 176.870 -0.037 0.000 1.086 48 L CA 0.711 55.526 54.840 -0.041 0.000 0.760 48 L CB -0.335 41.703 42.059 -0.034 0.000 0.910 48 L HN 0.064 nan 8.230 nan 0.000 0.437 49 I N -0.753 119.782 120.570 -0.058 0.000 2.315 49 I HA -0.245 3.925 4.170 0.000 0.000 0.248 49 I C 2.578 178.693 176.117 -0.004 0.000 1.117 49 I CA 0.939 62.222 61.300 -0.027 0.000 1.404 49 I CB -0.154 37.828 38.000 -0.031 0.000 1.071 49 I HN 0.175 nan 8.210 nan 0.000 0.419 50 S N 0.958 116.651 115.700 -0.011 0.000 2.368 50 S HA -0.156 4.314 4.470 0.000 0.000 0.225 50 S C 1.729 176.330 174.600 0.002 0.000 1.030 50 S CA 1.362 59.566 58.200 0.007 0.000 0.999 50 S CB -0.358 62.838 63.200 -0.007 0.000 0.844 50 S HN 0.450 nan 8.310 nan 0.000 0.459 51 N N 1.536 120.229 118.700 -0.011 0.000 2.120 51 N HA 0.002 4.742 4.740 0.000 0.000 0.188 51 N C 1.832 177.322 175.510 -0.032 0.000 1.024 51 N CA 1.079 54.117 53.050 -0.019 0.000 0.852 51 N CB -0.657 37.823 38.487 -0.012 0.000 1.003 51 N HN 0.233 nan 8.380 nan 0.000 0.424 52 S N -0.017 115.663 115.700 -0.033 0.000 2.368 52 S HA -0.114 4.356 4.470 0.000 0.000 0.225 52 S C 2.076 176.618 174.600 -0.097 0.000 1.030 52 S CA 1.126 59.289 58.200 -0.062 0.000 0.999 52 S CB -0.370 62.802 63.200 -0.046 0.000 0.844 52 S HN 0.397 nan 8.310 nan 0.000 0.459 53 S N 1.295 116.977 115.700 -0.030 0.000 2.368 53 S HA -0.160 4.310 4.470 0.000 0.000 0.225 53 S C 1.464 176.078 174.600 0.024 0.000 1.030 53 S CA 1.407 59.626 58.200 0.033 0.000 0.999 53 S CB -0.539 62.757 63.200 0.161 0.000 0.844 53 S HN 0.392 nan 8.310 nan 0.000 0.459 54 D N 1.519 121.928 120.400 0.015 0.000 2.104 54 D HA -0.027 4.613 4.640 0.000 0.000 0.194 54 D C 2.221 178.509 176.300 -0.021 0.000 0.994 54 D CA 1.416 55.428 54.000 0.018 0.000 0.830 54 D CB -0.716 40.088 40.800 0.006 0.000 0.959 54 D HN 0.498 nan 8.370 nan 0.000 0.452 55 A N 0.388 123.169 122.820 -0.065 0.000 1.930 55 A HA -0.092 4.228 4.320 0.000 0.000 0.217 55 A C 2.374 179.870 177.584 -0.146 0.000 1.175 55 A CA 0.835 52.819 52.037 -0.088 0.000 0.627 55 A CB -0.694 18.249 19.000 -0.094 0.000 0.815 55 A HN 0.198 nan 8.150 nan 0.000 0.443 56 L N -0.612 120.462 121.223 -0.249 0.000 2.056 56 L HA -0.165 4.175 4.340 0.000 0.000 0.207 56 L C 2.073 178.786 176.870 -0.261 0.000 1.078 56 L CA 1.271 55.860 54.840 -0.418 0.000 0.749 56 L CB -0.572 40.868 42.059 -1.031 0.000 0.901 56 L HN 0.260 nan 8.230 nan 0.000 0.433 57 D N 0.326 120.658 120.400 -0.113 0.000 2.123 57 D HA -0.182 4.458 4.640 0.000 0.000 0.196 57 D C 2.197 178.407 176.300 -0.150 0.000 0.992 57 D CA 1.232 55.157 54.000 -0.124 0.000 0.833 57 D CB -0.032 40.820 40.800 0.086 0.000 0.954 57 D HN 0.256 nan 8.370 nan 0.000 0.455 58 K N -0.080 120.310 120.400 -0.017 0.000 2.026 58 K HA -0.118 4.202 4.320 0.000 0.000 0.208 58 K C 2.137 178.733 176.600 -0.007 0.000 1.048 58 K CA 0.583 56.898 56.287 0.046 0.000 0.929 58 K CB -0.140 32.377 32.500 0.029 0.000 0.713 58 K HN 0.079 nan 8.250 nan 0.000 0.439 59 I N 1.398 121.919 120.570 -0.082 0.000 2.439 59 I HA -0.188 3.982 4.170 0.000 0.000 0.251 59 I C 2.353 178.413 176.117 -0.095 0.000 1.139 59 I CA 1.144 62.386 61.300 -0.095 0.000 1.438 59 I CB -0.145 37.772 38.000 -0.138 0.000 1.085 59 I HN 0.021 nan 8.210 nan 0.000 0.427 60 R N -0.801 119.604 120.500 -0.159 0.000 2.073 60 R HA -0.227 4.113 4.340 0.000 0.000 0.234 60 R C 2.215 178.430 176.300 -0.140 0.000 1.134 60 R CA 1.924 57.910 56.100 -0.190 0.000 0.952 60 R CB -0.441 29.683 30.300 -0.293 0.000 0.850 60 R HN 0.327 nan 8.270 nan 0.000 0.433 61 Y N 0.921 121.232 120.300 0.018 0.000 2.314 61 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 61 Y C 2.102 178.003 175.900 0.002 0.000 1.129 61 Y CA 0.917 59.023 58.100 0.011 0.000 1.201 61 Y CB -0.289 38.179 38.460 0.012 0.000 0.999 61 Y HN 0.195 nan 8.280 nan 0.000 0.541 62 E N -0.244 120.030 120.200 0.123 0.000 2.110 62 E HA -0.188 4.162 4.350 0.000 0.000 0.193 62 E C 2.205 178.830 176.600 0.042 0.000 0.988 62 E CA 1.566 58.005 56.400 0.065 0.000 0.804 62 E CB -0.212 29.503 29.700 0.025 0.000 0.745 62 E HN 0.486 nan 8.360 nan 0.000 0.458 63 S N 0.487 116.201 115.700 0.024 0.000 2.507 63 S HA -0.040 4.430 4.470 0.000 0.000 0.235 63 S C 1.922 176.538 174.600 0.027 0.000 0.988 63 S CA 0.384 58.590 58.200 0.009 0.000 0.944 63 S CB -0.273 62.920 63.200 -0.013 0.000 0.762 63 S HN 0.177 nan 8.310 nan 0.000 0.526 64 L N 1.566 122.823 121.223 0.057 0.000 2.179 64 L HA 0.014 4.354 4.340 0.000 0.000 0.208 64 L C 2.792 179.687 176.870 0.042 0.000 1.096 64 L CA 1.482 56.359 54.840 0.061 0.000 0.779 64 L CB -0.792 41.330 42.059 0.104 0.000 0.922 64 L HN 0.603 nan 8.230 nan 0.000 0.443 65 T N -5.712 108.866 114.554 0.039 0.000 3.023 65 T HA 0.066 4.416 4.350 0.000 0.000 0.253 65 T C 0.270 174.982 174.700 0.019 0.000 1.038 65 T CA -0.154 61.962 62.100 0.026 0.000 0.962 65 T CB 0.332 69.215 68.868 0.025 0.000 1.018 65 T HN 0.022 nan 8.240 nan 0.000 0.521 66 D N 1.501 121.912 120.400 0.018 0.000 2.445 66 D HA 0.269 4.909 4.640 0.000 0.000 0.236 66 D C -2.306 173.997 176.300 0.004 0.000 1.315 66 D CA -1.846 52.160 54.000 0.011 0.000 0.924 66 D CB 1.874 42.681 40.800 0.011 0.000 1.447 66 D HN -0.086 nan 8.370 nan 0.000 0.532 67 P HA -0.126 nan 4.420 nan 0.000 0.225 67 P C 1.276 178.570 177.300 -0.010 0.000 1.148 67 P CA 0.669 63.767 63.100 -0.003 0.000 0.779 67 P CB 0.125 31.825 31.700 -0.001 0.000 0.780 68 S N -0.541 115.154 115.700 -0.008 0.000 2.469 68 S HA -0.090 4.380 4.470 0.000 0.000 0.238 68 S C 1.796 176.384 174.600 -0.020 0.000 0.998 68 S CA 0.662 58.855 58.200 -0.011 0.000 0.957 68 S CB -0.781 62.416 63.200 -0.006 0.000 0.764 68 S HN -0.000 nan 8.310 nan 0.000 0.514 69 K N 1.227 121.613 120.400 -0.023 0.000 2.362 69 K HA 0.183 4.503 4.320 0.000 0.000 0.200 69 K C 1.398 177.964 176.600 -0.057 0.000 1.046 69 K CA 0.609 56.872 56.287 -0.041 0.000 0.952 69 K CB -0.474 32.002 32.500 -0.040 0.000 0.753 69 K HN 0.504 nan 8.250 nan 0.000 0.466 70 L N 0.723 121.918 121.223 -0.047 0.000 2.653 70 L HA 0.035 4.375 4.340 0.000 0.000 0.231 70 L C 0.729 177.571 176.870 -0.047 0.000 1.153 70 L CA -0.135 54.672 54.840 -0.055 0.000 0.933 70 L CB 0.029 42.057 42.059 -0.050 0.000 1.175 70 L HN -0.099 nan 8.230 nan 0.000 0.473 71 D N 0.132 120.509 120.400 -0.038 0.000 2.263 71 D HA -0.126 4.514 4.640 0.000 0.000 0.208 71 D C 1.989 178.268 176.300 -0.035 0.000 0.971 71 D CA 1.246 55.228 54.000 -0.031 0.000 0.867 71 D CB 0.170 40.957 40.800 -0.022 0.000 0.929 71 D HN 0.314 nan 8.370 nan 0.000 0.492 72 S N -0.798 114.874 115.700 -0.047 0.000 2.634 72 S HA 0.431 4.901 4.470 0.000 0.000 0.221 72 S C 0.884 175.448 174.600 -0.060 0.000 0.952 72 S CA 0.019 58.188 58.200 -0.050 0.000 0.930 72 S CB 0.517 63.682 63.200 -0.058 0.000 0.780 72 S HN 0.227 nan 8.310 nan 0.000 0.498 73 G N 0.972 109.735 108.800 -0.062 0.000 2.621 73 G HA2 0.120 4.080 3.960 0.000 0.000 0.355 73 G HA3 0.120 4.080 3.960 0.000 0.000 0.355 73 G C -0.073 174.775 174.900 -0.086 0.000 1.509 73 G CA -0.802 44.254 45.100 -0.073 0.000 1.000 73 G HN -0.024 nan 8.290 nan 0.000 0.646 74 K N 0.573 120.929 120.400 -0.073 0.000 2.243 74 K HA 0.064 4.384 4.320 0.000 0.000 0.201 74 K C 0.910 177.456 176.600 -0.091 0.000 1.051 74 K CA 0.563 56.809 56.287 -0.067 0.000 0.970 74 K CB 0.329 32.806 32.500 -0.040 0.000 0.755 74 K HN 0.719 nan 8.250 nan 0.000 0.465 75 E N 1.500 121.622 120.200 -0.131 0.000 2.290 75 E HA 0.155 4.505 4.350 0.000 0.000 0.277 75 E C -0.501 175.895 176.600 -0.339 0.000 1.035 75 E CA -0.048 56.234 56.400 -0.196 0.000 0.873 75 E CB 0.715 30.284 29.700 -0.217 0.000 1.029 75 E HN 0.038 nan 8.360 nan 0.000 0.419 76 L N 5.820 126.911 121.223 -0.220 0.000 2.295 76 L HA 0.436 4.776 4.340 0.000 0.000 0.281 76 L C 0.035 176.857 176.870 -0.081 0.000 1.018 76 L CA -0.485 54.227 54.840 -0.213 0.000 0.841 76 L CB 0.111 42.128 42.059 -0.071 0.000 1.218 76 L HN 0.649 nan 8.230 nan 0.000 0.424 77 H N 2.361 121.390 119.070 -0.069 0.000 2.918 77 H HA 0.654 5.210 4.556 0.000 0.000 0.303 77 H C -1.508 173.799 175.328 -0.036 0.000 1.380 77 H CA -1.152 54.896 56.048 -0.001 0.000 1.134 77 H CB 2.140 31.934 29.762 0.054 0.000 1.842 77 H HN 0.298 nan 8.280 nan 0.000 0.533 78 I N 1.878 122.581 120.570 0.223 0.000 2.466 78 I HA 0.241 4.411 4.170 0.000 0.000 0.289 78 I C -1.041 175.111 176.117 0.059 0.000 1.026 78 I CA -0.812 60.554 61.300 0.111 0.000 1.078 78 I CB 1.863 39.903 38.000 0.067 0.000 1.249 78 I HN 0.422 nan 8.210 nan 0.000 0.429 79 N N 6.991 125.728 118.700 0.061 0.000 2.361 79 N HA 0.651 5.391 4.740 0.000 0.000 0.302 79 N C -1.133 174.439 175.510 0.103 0.000 1.074 79 N CA -0.497 52.616 53.050 0.104 0.000 0.850 79 N CB 2.506 41.042 38.487 0.082 0.000 1.228 79 N HN 0.416 nan 8.380 nan 0.000 0.491 80 L N 2.253 123.559 121.223 0.139 0.000 2.333 80 L HA 0.613 4.953 4.340 0.000 0.000 0.280 80 L C -0.332 176.626 176.870 0.147 0.000 1.004 80 L CA -0.560 54.342 54.840 0.104 0.000 0.820 80 L CB 1.368 43.467 42.059 0.067 0.000 1.247 80 L HN 0.358 nan 8.230 nan 0.000 0.416 81 I N 5.009 125.642 120.570 0.104 0.000 2.521 81 I HA 0.287 4.457 4.170 0.000 0.000 0.277 81 I C -2.356 173.802 176.117 0.068 0.000 1.054 81 I CA -1.670 59.692 61.300 0.102 0.000 1.117 81 I CB 1.860 39.890 38.000 0.051 0.000 1.217 81 I HN 0.318 nan 8.210 nan 0.000 0.469 82 P HA 0.136 nan 4.420 nan 0.000 0.281 82 P C -0.948 176.380 177.300 0.047 0.000 1.252 82 P CA -0.298 62.839 63.100 0.061 0.000 0.778 82 P CB 1.194 32.937 31.700 0.071 0.000 0.895 83 N N 3.158 121.876 118.700 0.031 0.000 2.573 83 N HA 0.114 4.854 4.740 0.000 0.000 0.262 83 N C 0.709 176.234 175.510 0.025 0.000 1.029 83 N CA -0.401 52.664 53.050 0.025 0.000 0.882 83 N CB 0.860 39.355 38.487 0.013 0.000 1.204 83 N HN 0.147 nan 8.380 nan 0.000 0.519 84 K N 1.525 121.942 120.400 0.028 0.000 2.148 84 K HA -0.161 4.159 4.320 0.000 0.000 0.204 84 K C 1.349 177.965 176.600 0.027 0.000 1.050 84 K CA 0.952 57.255 56.287 0.027 0.000 0.942 84 K CB 0.285 32.800 32.500 0.024 0.000 0.724 84 K HN 0.601 nan 8.250 nan 0.000 0.446 85 Q N 1.022 120.837 119.800 0.026 0.000 2.124 85 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 85 Q C 0.685 176.705 176.000 0.033 0.000 0.977 85 Q CA 1.716 57.535 55.803 0.027 0.000 0.850 85 Q CB 0.228 28.981 28.738 0.025 0.000 0.901 85 Q HN 0.176 nan 8.270 nan 0.000 0.429 86 D N -0.473 119.947 120.400 0.034 0.000 2.360 86 D HA 0.044 4.684 4.640 0.000 0.000 0.210 86 D C -0.117 176.215 176.300 0.052 0.000 1.047 86 D CA 0.069 54.097 54.000 0.047 0.000 0.854 86 D CB 0.122 40.945 40.800 0.039 0.000 0.936 86 D HN 0.176 nan 8.370 nan 0.000 0.514 87 R N 0.985 121.507 120.500 0.037 0.000 3.333 87 R HA -0.165 4.175 4.340 0.000 0.000 0.256 87 R C -0.929 175.376 176.300 0.009 0.000 1.010 87 R CA 0.938 57.059 56.100 0.036 0.000 0.680 87 R CB -2.177 28.155 30.300 0.053 0.000 1.102 87 R HN 0.309 nan 8.270 nan 0.000 0.440 88 T N -1.795 112.742 114.554 -0.028 0.000 2.863 88 T HA 0.622 4.972 4.350 0.000 0.000 0.285 88 T C -0.414 174.258 174.700 -0.047 0.000 1.009 88 T CA -1.131 60.906 62.100 -0.106 0.000 0.989 88 T CB 2.274 71.016 68.868 -0.209 0.000 1.004 88 T HN 0.166 nan 8.240 nan 0.000 0.455 89 L N 2.216 123.410 121.223 -0.047 0.000 2.325 89 L HA 0.672 5.012 4.340 0.000 0.000 0.281 89 L C -0.520 176.346 176.870 -0.008 0.000 1.004 89 L CA -0.034 54.813 54.840 0.013 0.000 0.823 89 L CB 1.781 43.889 42.059 0.082 0.000 1.236 89 L HN 0.931 nan 8.230 nan 0.000 0.415 90 T N 6.253 120.811 114.554 0.006 0.000 2.797 90 T HA 0.637 4.987 4.350 0.000 0.000 0.279 90 T C -0.456 174.260 174.700 0.026 0.000 0.991 90 T CA -0.050 62.050 62.100 0.001 0.000 0.979 90 T CB 0.889 69.749 68.868 -0.013 0.000 0.943 90 T HN 0.343 nan 8.240 nan 0.000 0.444 91 I N 3.491 124.077 120.570 0.027 0.000 2.355 91 I HA 0.412 4.582 4.170 0.000 0.000 0.288 91 I C -0.397 175.734 176.117 0.023 0.000 0.999 91 I CA -0.558 60.760 61.300 0.029 0.000 1.163 91 I CB 1.581 39.597 38.000 0.026 0.000 1.316 91 I HN 0.306 nan 8.210 nan 0.000 0.454 92 V N 5.603 125.532 119.914 0.025 0.000 2.495 92 V HA 0.598 4.718 4.120 0.000 0.000 0.298 92 V C -0.674 175.444 176.094 0.040 0.000 1.031 92 V CA -0.559 61.755 62.300 0.023 0.000 0.871 92 V CB 1.848 33.677 31.823 0.011 0.000 0.988 92 V HN 0.877 nan 8.190 nan 0.000 0.432 93 D N 1.292 121.703 120.400 0.018 0.000 2.523 93 D HA 0.508 5.148 4.640 0.000 0.000 0.236 93 D C 0.153 176.434 176.300 -0.033 0.000 1.094 93 D CA -0.432 53.572 54.000 0.005 0.000 0.942 93 D CB 1.965 42.732 40.800 -0.056 0.000 1.447 93 D HN 0.489 nan 8.370 nan 0.000 0.479 94 T N -1.869 112.629 114.554 -0.094 0.000 3.258 94 T HA 0.520 4.871 4.350 0.000 0.000 0.259 94 T C 0.911 175.501 174.700 -0.184 0.000 0.963 94 T CA -0.497 61.513 62.100 -0.150 0.000 0.919 94 T CB -0.306 68.412 68.868 -0.249 0.000 1.110 94 T HN 0.536 nan 8.240 nan 0.000 0.550 95 G N 0.937 109.635 108.800 -0.171 0.000 2.489 95 G HA2 0.431 4.392 3.960 0.000 0.000 0.271 95 G HA3 0.431 4.392 3.960 0.000 0.000 0.271 95 G C 0.800 175.610 174.900 -0.150 0.000 1.427 95 G CA -0.697 44.293 45.100 -0.183 0.000 1.057 95 G HN 0.429 nan 8.290 nan 0.000 0.532 96 I N -0.253 120.235 120.570 -0.136 0.000 2.676 96 I HA 0.186 4.356 4.170 0.000 0.000 0.259 96 I C 1.434 177.463 176.117 -0.145 0.000 1.194 96 I CA 1.462 62.662 61.300 -0.166 0.000 1.473 96 I CB -0.540 37.395 38.000 -0.108 0.000 1.096 96 I HN 0.949 nan 8.210 nan 0.000 0.443 97 G N 1.037 109.809 108.800 -0.046 0.000 2.796 97 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 97 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 97 G C -0.420 174.576 174.900 0.160 0.000 1.381 97 G CA -0.148 44.973 45.100 0.034 0.000 0.867 97 G HN 0.245 nan 8.290 nan 0.000 0.552 98 M N 1.080 120.769 119.600 0.148 0.000 2.393 98 M HA 0.446 4.927 4.480 0.000 0.000 0.299 98 M C 0.844 177.181 176.300 0.062 0.000 1.103 98 M CA -0.350 54.994 55.300 0.073 0.000 0.910 98 M CB 2.460 35.032 32.600 -0.047 0.000 1.659 98 M HN 1.079 nan 8.290 nan 0.000 0.445 99 T N -1.451 113.026 114.554 -0.129 0.000 2.766 99 T HA 0.201 4.551 4.350 0.000 0.000 0.295 99 T C 0.973 175.560 174.700 -0.188 0.000 1.024 99 T CA -0.442 61.581 62.100 -0.128 0.000 1.018 99 T CB 1.179 69.890 68.868 -0.261 0.000 1.002 99 T HN 0.825 nan 8.240 nan 0.000 0.532 100 K N 0.316 120.499 120.400 -0.361 0.000 2.063 100 K HA -0.109 4.211 4.320 0.000 0.000 0.208 100 K C 2.468 178.875 176.600 -0.323 0.000 1.048 100 K CA 1.296 57.182 56.287 -0.668 0.000 0.928 100 K CB -0.839 31.163 32.500 -0.830 0.000 0.713 100 K HN 0.733 nan 8.250 nan 0.000 0.442 101 A N 1.460 124.151 122.820 -0.215 0.000 1.902 101 A HA -0.184 4.136 4.320 0.000 0.000 0.217 101 A C 1.621 179.114 177.584 -0.153 0.000 1.181 101 A CA 1.931 53.876 52.037 -0.154 0.000 0.623 101 A CB -0.510 18.424 19.000 -0.109 0.000 0.818 101 A HN 0.367 nan 8.150 nan 0.000 0.443 102 D N 0.135 120.439 120.400 -0.161 0.000 2.123 102 D HA -0.140 4.500 4.640 0.000 0.000 0.196 102 D C 1.955 178.148 176.300 -0.179 0.000 0.992 102 D CA 0.966 54.876 54.000 -0.150 0.000 0.833 102 D CB -0.395 40.321 40.800 -0.140 0.000 0.954 102 D HN 0.431 nan 8.370 nan 0.000 0.455 103 L N 0.400 121.508 121.223 -0.191 0.000 1.989 103 L HA -0.174 4.167 4.340 0.000 0.000 0.211 103 L C 2.540 179.306 176.870 -0.172 0.000 1.071 103 L CA 0.986 55.704 54.840 -0.204 0.000 0.749 103 L CB -0.290 41.703 42.059 -0.109 0.000 0.890 103 L HN 0.038 nan 8.230 nan 0.000 0.431 104 I N -0.396 120.082 120.570 -0.154 0.000 2.252 104 I HA -0.268 3.902 4.170 0.000 0.000 0.245 104 I C 2.119 178.166 176.117 -0.117 0.000 1.102 104 I CA 1.005 62.196 61.300 -0.183 0.000 1.385 104 I CB -0.373 37.377 38.000 -0.416 0.000 1.064 104 I HN 0.343 nan 8.210 nan 0.000 0.414 105 N N 0.870 119.501 118.700 -0.115 0.000 2.250 105 N HA -0.090 4.650 4.740 0.000 0.000 0.181 105 N C 1.384 176.861 175.510 -0.055 0.000 1.017 105 N CA 1.096 54.107 53.050 -0.065 0.000 0.866 105 N CB -0.298 38.151 38.487 -0.064 0.000 0.985 105 N HN 0.350 nan 8.380 nan 0.000 0.429 106 N N -0.035 118.596 118.700 -0.115 0.000 2.322 106 N HA 0.161 4.901 4.740 0.000 0.000 0.181 106 N C 0.403 175.796 175.510 -0.195 0.000 1.088 106 N CA 0.141 53.113 53.050 -0.131 0.000 0.885 106 N CB 0.761 39.146 38.487 -0.169 0.000 1.013 106 N HN 0.165 nan 8.380 nan 0.000 0.472 107 L N -0.227 120.827 121.223 -0.283 0.000 3.141 107 L HA 0.443 4.783 4.340 0.000 0.000 0.263 107 L C 0.766 177.579 176.870 -0.095 0.000 1.312 107 L CA -0.226 54.364 54.840 -0.415 0.000 1.012 107 L CB 0.426 41.844 42.059 -1.069 0.000 1.408 107 L HN 0.203 nan 8.230 nan 0.000 0.559 108 G N -0.606 108.281 108.800 0.145 0.000 3.617 108 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 108 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 108 G C 0.942 176.125 174.900 0.472 0.000 0.967 108 G CA 0.456 45.840 45.100 0.474 0.000 0.878 108 G HN 0.256 nan 8.290 nan 0.000 0.439 109 T N -0.591 114.139 114.554 0.294 0.000 3.065 109 T HA 0.551 4.901 4.350 0.000 0.000 0.252 109 T C 0.783 175.579 174.700 0.160 0.000 1.099 109 T CA 0.238 62.483 62.100 0.242 0.000 1.063 109 T CB 0.257 69.223 68.868 0.162 0.000 0.948 109 T HN 0.298 nan 8.240 nan 0.000 0.506 110 I N 1.528 122.177 120.570 0.133 0.000 2.465 110 I HA 0.641 4.811 4.170 0.000 0.000 0.291 110 I C -0.372 175.803 176.117 0.096 0.000 1.014 110 I CA -1.497 59.859 61.300 0.094 0.000 1.093 110 I CB 2.033 40.068 38.000 0.058 0.000 1.267 110 I HN 0.120 nan 8.210 nan 0.000 0.431 111 A N 6.489 129.357 122.820 0.080 0.000 2.292 111 A HA 0.470 4.790 4.320 0.000 0.000 0.319 111 A C -0.049 177.574 177.584 0.064 0.000 1.206 111 A CA -0.561 51.518 52.037 0.070 0.000 0.835 111 A CB 0.961 19.995 19.000 0.057 0.000 1.164 111 A HN 0.794 nan 8.150 nan 0.000 0.505 115 T N 0.697 115.314 114.554 0.105 0.000 2.833 115 T HA -0.068 4.282 4.350 0.000 0.000 0.269 115 T C 2.124 176.867 174.700 0.071 0.000 1.054 115 T CA 1.553 63.717 62.100 0.106 0.000 1.135 115 T CB -0.020 68.900 68.868 0.087 0.000 0.869 115 T HN 0.374 nan 8.240 nan 0.000 0.466 116 K N 0.974 121.399 120.400 0.042 0.000 2.097 116 K HA -0.014 4.306 4.320 0.000 0.000 0.206 116 K C 2.497 179.091 176.600 -0.010 0.000 1.049 116 K CA 1.145 57.438 56.287 0.009 0.000 0.933 116 K CB -0.261 32.246 32.500 0.012 0.000 0.717 116 K HN 0.293 nan 8.250 nan 0.000 0.442 117 A N 0.692 123.520 122.820 0.013 0.000 1.898 117 A HA -0.154 4.166 4.320 0.000 0.000 0.216 117 A C 1.953 179.503 177.584 -0.057 0.000 1.181 117 A CA 1.243 53.279 52.037 -0.002 0.000 0.620 117 A CB -0.722 18.304 19.000 0.043 0.000 0.819 117 A HN 0.518 nan 8.150 nan 0.000 0.442 118 F N -0.231 119.549 119.950 -0.283 0.000 2.146 118 F HA -0.105 4.422 4.527 0.000 0.000 0.298 118 F C 2.196 177.824 175.800 -0.287 0.000 1.096 118 F CA 1.891 59.591 58.000 -0.499 0.000 1.275 118 F CB -0.204 38.232 39.000 -0.939 0.000 1.008 118 F HN 0.223 nan 8.300 nan 0.000 0.480 119 M N 0.633 120.062 119.600 -0.285 0.000 2.117 119 M HA -0.215 4.265 4.480 0.000 0.000 0.262 119 M C 1.859 177.995 176.300 -0.274 0.000 1.065 119 M CA 1.972 57.087 55.300 -0.310 0.000 1.114 119 M CB -0.709 31.816 32.600 -0.124 0.000 1.361 119 M HN 0.308 nan 8.290 nan 0.000 0.408 120 E N -0.075 120.015 120.200 -0.184 0.000 2.150 120 E HA -0.097 4.254 4.350 0.000 0.000 0.193 120 E C 1.983 178.489 176.600 -0.157 0.000 0.985 120 E CA 1.042 57.362 56.400 -0.134 0.000 0.814 120 E CB -0.140 29.513 29.700 -0.078 0.000 0.752 120 E HN 0.630 nan 8.360 nan 0.000 0.466 121 A N 1.260 123.949 122.820 -0.219 0.000 1.902 121 A HA -0.174 4.146 4.320 0.000 0.000 0.217 121 A C 2.168 179.613 177.584 -0.231 0.000 1.181 121 A CA 1.075 52.990 52.037 -0.203 0.000 0.623 121 A CB -0.610 18.255 19.000 -0.225 0.000 0.818 121 A HN 0.144 nan 8.150 nan 0.000 0.443 122 L N -0.884 120.108 121.223 -0.385 0.000 2.083 122 L HA -0.247 4.093 4.340 0.000 0.000 0.209 122 L C 2.859 179.653 176.870 -0.127 0.000 1.083 122 L CA 1.510 56.187 54.840 -0.271 0.000 0.752 122 L CB -0.692 41.136 42.059 -0.386 0.000 0.899 122 L HN 0.505 nan 8.230 nan 0.000 0.433 123 Q N -0.126 119.592 119.800 -0.137 0.000 2.181 123 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 123 Q C 2.173 178.138 176.000 -0.059 0.000 0.980 123 Q CA 1.547 57.300 55.803 -0.083 0.000 0.862 123 Q CB -0.212 28.478 28.738 -0.080 0.000 0.905 123 Q HN 0.552 nan 8.270 nan 0.000 0.429 124 A N -0.258 122.524 122.820 -0.064 0.000 2.238 124 A HA 0.303 4.623 4.320 0.000 0.000 0.208 124 A C 1.405 178.976 177.584 -0.022 0.000 1.177 124 A CA 0.835 52.849 52.037 -0.039 0.000 0.804 124 A CB 0.029 19.006 19.000 -0.038 0.000 0.823 124 A HN 0.456 nan 8.150 nan 0.000 0.482 125 G N -2.224 106.564 108.800 -0.020 0.000 2.154 125 G HA2 0.193 4.153 3.960 0.000 0.000 0.186 125 G HA3 0.193 4.153 3.960 0.000 0.000 0.186 125 G C 0.377 175.304 174.900 0.046 0.000 1.000 125 G CA 0.053 45.160 45.100 0.012 0.000 0.664 125 G HN 1.433 nan 8.290 nan 0.000 0.513 126 A N -0.026 122.804 122.820 0.017 0.000 2.466 126 A HA 0.512 4.833 4.320 0.000 0.000 0.238 126 A C 0.596 178.248 177.584 0.113 0.000 1.074 126 A CA 0.841 52.900 52.037 0.036 0.000 0.774 126 A CB 0.289 19.267 19.000 -0.036 0.000 1.015 126 A HN 0.500 nan 8.150 nan 0.000 0.498 127 D N -0.294 120.181 120.400 0.125 0.000 2.360 127 D HA 0.165 4.805 4.640 0.000 0.000 0.242 127 D C 0.753 177.051 176.300 -0.005 0.000 1.184 127 D CA -0.123 53.961 54.000 0.140 0.000 0.930 127 D CB 0.575 41.446 40.800 0.118 0.000 1.161 127 D HN 0.262 nan 8.370 nan 0.000 0.447 128 I N 0.921 121.333 120.570 -0.263 0.000 3.728 128 I HA -0.030 4.140 4.170 0.000 0.000 0.307 128 I C 1.775 177.849 176.117 -0.072 0.000 1.276 128 I CA 0.577 61.665 61.300 -0.354 0.000 1.285 128 I CB -0.047 37.381 38.000 -0.952 0.000 1.038 128 I HN 0.263 nan 8.210 nan 0.000 0.445 129 S N 0.688 116.372 115.700 -0.028 0.000 2.387 129 S HA -0.132 4.338 4.470 0.000 0.000 0.230 129 S C 1.587 176.209 174.600 0.037 0.000 1.035 129 S CA 1.370 59.569 58.200 -0.001 0.000 1.014 129 S CB -0.242 62.975 63.200 0.029 0.000 0.836 129 S HN 0.377 nan 8.310 nan 0.000 0.466 130 M N 0.630 120.302 119.600 0.120 0.000 2.505 130 M HA 0.332 4.812 4.480 0.000 0.000 0.230 130 M C 1.467 177.825 176.300 0.097 0.000 1.153 130 M CA -0.101 55.270 55.300 0.118 0.000 0.997 130 M CB -1.212 31.513 32.600 0.210 0.000 1.606 130 M HN 0.295 nan 8.290 nan 0.000 0.481 131 I N 0.565 121.180 120.570 0.075 0.000 2.315 131 I HA -0.219 3.951 4.170 0.000 0.000 0.251 131 I C 2.006 178.078 176.117 -0.074 0.000 1.125 131 I CA 1.512 62.781 61.300 -0.052 0.000 1.392 131 I CB -0.047 38.018 38.000 0.109 0.000 1.065 131 I HN 0.367 nan 8.210 nan 0.000 0.424 132 G N -0.343 108.427 108.800 -0.051 0.000 2.448 132 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 132 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 132 G C 1.469 176.287 174.900 -0.136 0.000 1.127 132 G CA 0.355 45.415 45.100 -0.067 0.000 0.766 132 G HN 0.510 nan 8.290 nan 0.000 0.552 133 Q N -0.852 118.808 119.800 -0.234 0.000 2.364 133 Q HA 0.031 4.372 4.340 0.000 0.000 0.207 133 Q C 1.057 176.665 176.000 -0.653 0.000 0.970 133 Q CA 0.569 56.100 55.803 -0.453 0.000 0.888 133 Q CB -0.040 28.334 28.738 -0.607 0.000 0.951 133 Q HN 0.651 nan 8.270 nan 0.000 0.469 134 F N -1.234 118.543 119.950 -0.288 0.000 2.653 134 F HA 0.304 4.831 4.527 0.000 0.000 0.304 134 F C 1.309 177.012 175.800 -0.163 0.000 1.092 134 F CA 0.251 58.082 58.000 -0.282 0.000 1.279 134 F CB 0.991 39.651 39.000 -0.567 0.000 1.044 134 F HN 0.044 nan 8.300 nan 0.000 0.564 135 G N 0.735 109.527 108.800 -0.013 0.000 2.143 135 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 135 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 135 G C 0.558 175.510 174.900 0.087 0.000 0.981 135 G CA 0.509 45.621 45.100 0.021 0.000 0.665 135 G HN 0.582 nan 8.290 nan 0.000 0.528 136 V N -2.365 117.622 119.914 0.121 0.000 2.988 136 V HA 0.696 4.816 4.120 0.000 0.000 0.356 136 V C 1.906 178.163 176.094 0.271 0.000 1.380 136 V CA 0.986 63.454 62.300 0.281 0.000 1.184 136 V CB 0.035 32.043 31.823 0.308 0.000 1.204 136 V HN 0.775 nan 8.190 nan 0.000 0.530 137 G N 0.781 109.657 108.800 0.126 0.000 2.462 137 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 137 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 137 G C 1.157 176.096 174.900 0.066 0.000 1.121 137 G CA 1.236 46.382 45.100 0.077 0.000 0.758 137 G HN 0.628 nan 8.290 nan 0.000 0.559 138 F N 0.885 120.762 119.950 -0.121 0.000 2.154 138 F HA -0.154 4.373 4.527 0.000 0.000 0.301 138 F C 2.164 177.833 175.800 -0.219 0.000 1.087 138 F CA 1.227 59.067 58.000 -0.266 0.000 1.274 138 F CB -0.166 38.527 39.000 -0.512 0.000 1.009 138 F HN 0.218 nan 8.300 nan 0.000 0.485 139 Y N 0.449 120.782 120.300 0.055 0.000 2.571 139 Y HA -0.075 4.475 4.550 0.000 0.000 0.294 139 Y C 2.748 178.664 175.900 0.028 0.000 1.141 139 Y CA 0.831 58.967 58.100 0.059 0.000 1.308 139 Y CB -1.110 37.444 38.460 0.157 0.000 1.002 139 Y HN 0.227 nan 8.280 nan 0.000 0.551 140 S N -0.382 115.359 115.700 0.068 0.000 2.500 140 S HA -0.167 4.303 4.470 0.000 0.000 0.239 140 S C 2.207 176.775 174.600 -0.054 0.000 0.989 140 S CA 0.577 58.797 58.200 0.033 0.000 0.951 140 S CB -0.529 62.682 63.200 0.018 0.000 0.759 140 S HN 0.380 nan 8.310 nan 0.000 0.523 141 A N 0.736 123.415 122.820 -0.236 0.000 2.024 141 A HA -0.041 4.279 4.320 0.000 0.000 0.220 141 A C 1.701 178.999 177.584 -0.477 0.000 1.164 141 A CA 1.256 53.031 52.037 -0.436 0.000 0.643 141 A CB -1.024 17.529 19.000 -0.744 0.000 0.806 141 A HN 0.676 nan 8.150 nan 0.000 0.451 142 Y N -0.281 119.931 120.300 -0.148 0.000 2.529 142 Y HA 0.162 4.712 4.550 -0.000 0.000 0.290 142 Y C 1.776 177.638 175.900 -0.064 0.000 1.177 142 Y CA 0.157 58.213 58.100 -0.074 0.000 1.305 142 Y CB -0.310 38.151 38.460 0.003 0.000 1.047 142 Y HN 0.204 nan 8.280 nan 0.000 0.522 143 L N -0.703 120.519 121.223 -0.001 0.000 2.131 143 L HA -0.161 4.179 4.340 0.000 0.000 0.210 143 L C 1.890 178.701 176.870 -0.099 0.000 1.092 143 L CA 1.409 56.242 54.840 -0.011 0.000 0.759 143 L CB -0.327 41.720 42.059 -0.019 0.000 0.903 143 L HN 0.298 nan 8.230 nan 0.000 0.435 144 V N -5.448 114.294 119.914 -0.287 0.000 3.562 144 V HA 0.491 4.611 4.120 0.000 0.000 0.270 144 V C 0.665 176.608 176.094 -0.251 0.000 1.418 144 V CA -0.005 62.097 62.300 -0.329 0.000 1.033 144 V CB 0.095 31.464 31.823 -0.758 0.000 0.820 144 V HN 0.087 nan 8.190 nan 0.000 0.441 145 A N 1.467 124.124 122.820 -0.271 0.000 2.317 145 A HA 0.701 5.021 4.320 0.000 0.000 0.327 145 A C 0.873 178.443 177.584 -0.022 0.000 1.178 145 A CA 0.140 52.064 52.037 -0.189 0.000 0.817 145 A CB 1.170 19.970 19.000 -0.334 0.000 1.189 145 A HN 0.552 nan 8.150 nan 0.000 0.489 146 E N 1.420 121.658 120.200 0.063 0.000 2.318 146 E HA 0.095 4.445 4.350 0.000 0.000 0.193 146 E C 0.434 177.161 176.600 0.211 0.000 0.998 146 E CA 0.563 57.050 56.400 0.145 0.000 0.859 146 E CB 0.212 29.973 29.700 0.102 0.000 0.812 146 E HN 0.475 nan 8.360 nan 0.000 0.492 147 K N 0.700 121.204 120.400 0.174 0.000 2.523 147 K HA 0.410 4.730 4.320 0.000 0.000 0.257 147 K C -1.928 174.805 176.600 0.223 0.000 0.932 147 K CA -0.715 55.705 56.287 0.222 0.000 0.812 147 K CB 2.704 35.248 32.500 0.074 0.000 1.326 147 K HN -0.040 nan 8.250 nan 0.000 0.433 148 V N 2.463 122.545 119.914 0.281 0.000 2.540 148 V HA 0.460 4.580 4.120 0.000 0.000 0.302 148 V C -0.748 175.642 176.094 0.494 0.000 1.035 148 V CA -0.654 61.813 62.300 0.280 0.000 0.873 148 V CB 1.991 33.885 31.823 0.118 0.000 0.992 148 V HN 0.867 nan 8.190 nan 0.000 0.428 149 T N 3.970 118.776 114.554 0.419 0.000 2.807 149 T HA 0.609 4.959 4.350 0.000 0.000 0.279 149 T C -0.556 174.369 174.700 0.375 0.000 0.993 149 T CA -0.419 61.938 62.100 0.428 0.000 0.970 149 T CB 1.684 70.755 68.868 0.338 0.000 0.950 149 T HN 0.344 nan 8.240 nan 0.000 0.441 150 V N 5.142 125.324 119.914 0.447 0.000 2.378 150 V HA 0.450 4.570 4.120 0.000 0.000 0.288 150 V C -0.466 175.760 176.094 0.220 0.000 1.016 150 V CA -0.911 61.539 62.300 0.250 0.000 0.840 150 V CB 1.289 33.151 31.823 0.066 0.000 0.994 150 V HN 0.732 nan 8.190 nan 0.000 0.431 151 I N 3.886 124.544 120.570 0.146 0.000 2.359 151 I HA 0.588 4.758 4.170 0.000 0.000 0.294 151 I C 0.218 176.389 176.117 0.091 0.000 0.987 151 I CA 0.089 61.467 61.300 0.129 0.000 1.225 151 I CB 1.527 39.584 38.000 0.095 0.000 1.366 151 I HN 0.620 nan 8.210 nan 0.000 0.466 152 T N 5.341 119.961 114.554 0.111 0.000 2.933 152 T HA 0.548 4.898 4.350 0.000 0.000 0.305 152 T C -1.118 173.647 174.700 0.109 0.000 1.092 152 T CA -0.630 61.524 62.100 0.090 0.000 1.008 152 T CB 1.684 70.598 68.868 0.077 0.000 1.102 152 T HN 0.564 nan 8.240 nan 0.000 0.469 153 K N 2.738 123.184 120.400 0.077 0.000 2.578 153 K HA 0.447 4.767 4.320 0.000 0.000 0.250 153 K C -1.542 175.113 176.600 0.091 0.000 0.955 153 K CA -0.724 55.605 56.287 0.071 0.000 0.825 153 K CB 0.751 33.259 32.500 0.014 0.000 1.151 153 K HN 0.695 nan 8.250 nan 0.000 0.432 154 H N 3.248 122.339 119.070 0.036 0.000 2.529 154 H HA 0.439 4.995 4.556 0.000 0.000 0.348 154 H C -0.604 174.733 175.328 0.016 0.000 1.152 154 H CA -0.586 55.476 56.048 0.023 0.000 1.202 154 H CB 1.267 31.055 29.762 0.042 0.000 1.562 154 H HN 0.642 nan 8.280 nan 0.000 0.515 155 N N 2.173 120.808 118.700 -0.107 0.000 2.356 155 N HA -0.119 4.622 4.740 0.000 0.000 0.252 155 N C 0.365 175.999 175.510 0.207 0.000 1.241 155 N CA 0.957 54.019 53.050 0.019 0.000 0.861 155 N CB 0.044 38.481 38.487 -0.083 0.000 1.075 155 N HN 0.769 nan 8.380 nan 0.000 0.461 156 D N -0.619 119.847 120.400 0.110 0.000 3.012 156 D HA -0.191 4.449 4.640 0.000 0.000 0.222 156 D C -1.072 175.294 176.300 0.109 0.000 1.167 156 D CA 1.221 55.280 54.000 0.098 0.000 0.854 156 D CB -0.558 40.300 40.800 0.096 0.000 1.107 156 D HN 0.576 nan 8.370 nan 0.000 0.421 157 D N -0.743 119.732 120.400 0.126 0.000 2.570 157 D HA 0.355 4.995 4.640 0.000 0.000 0.244 157 D C -0.323 175.997 176.300 0.033 0.000 1.178 157 D CA -0.491 53.583 54.000 0.122 0.000 0.881 157 D CB 1.236 42.160 40.800 0.207 0.000 1.453 157 D HN 0.146 nan 8.370 nan 0.000 0.447 158 E N 0.087 120.235 120.200 -0.087 0.000 2.369 158 E HA 0.148 4.498 4.350 0.000 0.000 0.255 158 E C -0.178 176.136 176.600 -0.477 0.000 1.172 158 E CA -0.382 55.832 56.400 -0.310 0.000 0.932 158 E CB 0.788 30.227 29.700 -0.436 0.000 1.040 158 E HN 0.242 nan 8.360 nan 0.000 0.454 159 Q N 1.123 120.699 119.800 -0.372 0.000 2.286 159 Q HA 0.151 4.491 4.340 0.000 0.000 0.257 159 Q C -1.597 174.166 176.000 -0.396 0.000 0.941 159 Q CA -0.004 55.647 55.803 -0.252 0.000 0.912 159 Q CB 0.411 29.084 28.738 -0.108 0.000 1.192 159 Q HN 0.356 nan 8.270 nan 0.000 0.410 160 Y N 0.854 121.195 120.300 0.068 0.000 2.562 160 Y HA 0.686 5.236 4.550 0.000 0.000 0.343 160 Y C -0.258 175.713 175.900 0.118 0.000 1.025 160 Y CA -1.011 57.144 58.100 0.093 0.000 1.082 160 Y CB 2.141 40.662 38.460 0.101 0.000 1.264 160 Y HN 0.663 nan 8.280 nan 0.000 0.478 161 A N 1.766 124.780 122.820 0.324 0.000 2.318 161 A HA 0.550 4.870 4.320 0.000 0.000 0.317 161 A C -1.867 175.936 177.584 0.364 0.000 1.159 161 A CA -0.569 51.642 52.037 0.289 0.000 0.799 161 A CB 0.370 19.495 19.000 0.208 0.000 1.194 161 A HN 0.859 nan 8.150 nan 0.000 0.479 162 W N 2.098 123.497 121.300 0.165 0.000 2.551 162 W HA 0.666 5.326 4.660 0.000 0.000 0.330 162 W C -0.308 176.337 176.519 0.210 0.000 1.063 162 W CA -0.215 57.240 57.345 0.184 0.000 1.222 162 W CB 1.043 30.556 29.460 0.088 0.000 1.349 162 W HN 0.765 nan 8.180 nan 0.000 0.536 163 E N 3.811 123.925 120.200 -0.143 0.000 2.352 163 E HA 0.476 4.826 4.350 0.000 0.000 0.280 163 E C -1.838 174.472 176.600 -0.483 0.000 0.930 163 E CA -0.628 55.703 56.400 -0.115 0.000 0.765 163 E CB 2.146 31.880 29.700 0.057 0.000 1.219 163 E HN 0.267 nan 8.360 nan 0.000 0.434 164 S N 1.555 117.143 115.700 -0.186 0.000 2.543 164 S HA 0.346 4.816 4.470 0.000 0.000 0.271 164 S C -0.887 173.889 174.600 0.292 0.000 1.148 164 S CA -0.530 57.688 58.200 0.030 0.000 0.914 164 S CB 1.714 64.994 63.200 0.135 0.000 1.096 164 S HN 0.346 nan 8.310 nan 0.000 0.471 165 S N 2.769 118.595 115.700 0.211 0.000 2.573 165 S HA 0.627 5.097 4.470 0.000 0.000 0.244 165 S C 0.806 175.508 174.600 0.170 0.000 0.984 165 S CA 0.251 58.591 58.200 0.233 0.000 1.001 165 S CB -0.361 62.914 63.200 0.124 0.000 0.788 165 S HN 1.549 nan 8.310 nan 0.000 0.456 166 A N 1.093 123.991 122.820 0.131 0.000 5.818 166 A HA 0.129 4.449 4.320 0.000 0.000 0.265 166 A C 1.392 179.045 177.584 0.115 0.000 2.155 166 A CA 0.463 52.510 52.037 0.016 0.000 0.711 166 A CB -1.811 17.087 19.000 -0.171 0.000 1.085 166 A HN 1.756 nan 8.150 nan 0.000 0.357 167 G N -2.292 106.544 108.800 0.062 0.000 2.168 167 G HA2 0.346 4.306 3.960 0.000 0.000 0.263 167 G HA3 0.346 4.306 3.960 0.000 0.000 0.263 167 G C 1.358 176.327 174.900 0.114 0.000 0.977 167 G CA 1.094 46.236 45.100 0.070 0.000 0.659 167 G HN 3.197 nan 8.290 nan 0.000 0.533 168 G N -2.162 106.772 108.800 0.224 0.000 2.201 168 G HA2 0.245 4.205 3.960 0.000 0.000 0.212 168 G HA3 0.245 4.205 3.960 0.000 0.000 0.212 168 G C 0.501 175.606 174.900 0.341 0.000 0.994 168 G CA 1.261 46.540 45.100 0.298 0.000 0.644 168 G HN 2.534 nan 8.290 nan 0.000 0.508 169 S N -0.500 115.331 115.700 0.218 0.000 2.618 169 S HA 0.917 5.387 4.470 0.000 0.000 0.277 169 S C -0.688 173.809 174.600 -0.172 0.000 1.138 169 S CA -0.332 57.803 58.200 -0.108 0.000 0.844 169 S CB 2.534 65.650 63.200 -0.140 0.000 1.127 169 S HN 1.691 nan 8.310 nan 0.000 0.474 170 F N -0.970 118.660 119.950 -0.533 0.000 2.629 170 F HA 0.883 5.410 4.527 0.000 0.000 0.316 170 F C -0.428 175.155 175.800 -0.362 0.000 1.081 170 F CA -0.755 56.894 58.000 -0.585 0.000 0.954 170 F CB 1.344 39.736 39.000 -1.014 0.000 1.337 170 F HN 0.792 nan 8.300 nan 0.000 0.474 171 T N -0.273 114.159 114.554 -0.204 0.000 2.918 171 T HA 0.820 5.170 4.350 0.000 0.000 0.286 171 T C -1.199 173.548 174.700 0.078 0.000 1.026 171 T CA -0.786 61.255 62.100 -0.098 0.000 1.031 171 T CB 1.692 70.518 68.868 -0.070 0.000 1.046 171 T HN 0.724 nan 8.240 nan 0.000 0.479 172 V N 2.855 122.872 119.914 0.173 0.000 2.709 172 V HA 0.808 4.928 4.120 0.000 0.000 0.308 172 V C -0.258 175.962 176.094 0.210 0.000 1.062 172 V CA -1.004 61.452 62.300 0.261 0.000 0.901 172 V CB 1.753 33.775 31.823 0.332 0.000 1.003 172 V HN 1.195 nan 8.190 nan 0.000 0.425 173 R N 1.155 121.803 120.500 0.246 0.000 2.710 173 R HA 0.583 4.923 4.340 0.000 0.000 0.270 173 R C -0.980 175.506 176.300 0.311 0.000 1.021 173 R CA -0.714 55.523 56.100 0.227 0.000 0.889 173 R CB 1.537 31.919 30.300 0.137 0.000 1.243 173 R HN 0.452 nan 8.270 nan 0.000 0.464 174 T N 1.510 116.209 114.554 0.242 0.000 2.928 174 T HA 0.001 4.351 4.350 0.000 0.000 0.305 174 T C -0.440 174.287 174.700 0.044 0.000 1.035 174 T CA 0.572 62.717 62.100 0.074 0.000 1.145 174 T CB 0.480 69.342 68.868 -0.009 0.000 0.963 174 T HN 0.504 nan 8.240 nan 0.000 0.545 175 D N 1.183 121.579 120.400 -0.006 0.000 2.198 175 D HA 0.316 4.957 4.640 0.000 0.000 0.245 175 D C 0.882 177.178 176.300 -0.006 0.000 1.079 175 D CA -0.539 53.476 54.000 0.025 0.000 0.854 175 D CB 0.909 41.736 40.800 0.046 0.000 1.148 175 D HN 0.508 nan 8.370 nan 0.000 0.456 176 T N 0.495 115.056 114.554 0.011 0.000 3.215 176 T HA 0.427 4.777 4.350 0.000 0.000 0.271 176 T C 1.002 175.707 174.700 0.008 0.000 1.012 176 T CA -0.492 61.609 62.100 0.002 0.000 0.899 176 T CB 0.187 69.058 68.868 0.005 0.000 1.089 176 T HN 0.281 nan 8.240 nan 0.000 0.552 177 G N 1.005 109.815 108.800 0.016 0.000 2.516 177 G HA2 0.400 4.360 3.960 0.000 0.000 0.276 177 G HA3 0.400 4.360 3.960 0.000 0.000 0.276 177 G C -0.195 174.709 174.900 0.006 0.000 1.390 177 G CA -0.731 44.380 45.100 0.018 0.000 1.050 177 G HN 0.328 nan 8.290 nan 0.000 0.519 178 E N 0.940 121.143 120.200 0.005 0.000 2.465 178 E HA 0.114 4.464 4.350 0.000 0.000 0.260 178 E C -2.016 174.580 176.600 -0.007 0.000 0.980 178 E CA -1.096 55.302 56.400 -0.004 0.000 0.927 178 E CB 0.322 30.017 29.700 -0.008 0.000 0.934 178 E HN 0.077 nan 8.360 nan 0.000 0.459 179 P HA 0.046 nan 4.420 nan 0.000 0.267 179 P C -0.345 176.946 177.300 -0.016 0.000 1.205 179 P CA 0.413 63.503 63.100 -0.016 0.000 0.765 179 P CB 0.414 32.103 31.700 -0.018 0.000 0.828 180 M N 1.718 121.309 119.600 -0.016 0.000 2.318 180 M HA 0.327 4.807 4.480 0.000 0.000 0.347 180 M C 1.741 178.027 176.300 -0.023 0.000 1.175 180 M CA -0.297 54.993 55.300 -0.017 0.000 1.075 180 M CB 1.490 34.084 32.600 -0.011 0.000 1.614 180 M HN 0.405 nan 8.290 nan 0.000 0.456 181 G N 1.568 110.351 108.800 -0.028 0.000 2.404 181 G HA2 -0.056 3.904 3.960 0.000 0.000 0.215 181 G HA3 -0.056 3.904 3.960 0.000 0.000 0.215 181 G C 0.538 175.412 174.900 -0.043 0.000 1.174 181 G CA 0.582 45.661 45.100 -0.036 0.000 0.780 181 G HN 0.644 nan 8.290 nan 0.000 0.537 182 R N -2.008 118.462 120.500 -0.051 0.000 2.725 182 R HA 0.495 4.835 4.340 0.000 0.000 0.254 182 R C -0.429 175.832 176.300 -0.065 0.000 1.076 182 R CA 0.281 56.343 56.100 -0.064 0.000 0.940 182 R CB 0.591 30.833 30.300 -0.097 0.000 1.260 182 R HN 0.910 nan 8.270 nan 0.000 0.466 183 G N 0.825 109.593 108.800 -0.053 0.000 2.280 183 G HA2 0.025 3.985 3.960 0.000 0.000 0.277 183 G HA3 0.025 3.985 3.960 0.000 0.000 0.277 183 G C -1.515 173.372 174.900 -0.023 0.000 1.288 183 G CA -0.355 44.713 45.100 -0.054 0.000 1.075 183 G HN 0.587 nan 8.290 nan 0.000 0.480 184 T N 0.361 114.900 114.554 -0.025 0.000 2.916 184 T HA 0.626 4.976 4.350 0.000 0.000 0.298 184 T C -0.675 174.025 174.700 0.000 0.000 1.031 184 T CA -0.516 61.577 62.100 -0.012 0.000 0.993 184 T CB 1.925 70.772 68.868 -0.036 0.000 1.045 184 T HN 0.717 nan 8.240 nan 0.000 0.454 185 K N 2.656 123.068 120.400 0.019 0.000 2.413 185 K HA 0.663 4.983 4.320 0.000 0.000 0.257 185 K C -1.369 175.260 176.600 0.048 0.000 0.946 185 K CA -0.610 55.694 56.287 0.028 0.000 0.823 185 K CB 1.073 33.590 32.500 0.028 0.000 1.109 185 K HN 0.350 nan 8.250 nan 0.000 0.427 186 V N 6.634 126.575 119.914 0.046 0.000 2.347 186 V HA 0.370 4.491 4.120 0.000 0.000 0.280 186 V C -0.159 175.956 176.094 0.036 0.000 1.021 186 V CA -0.681 61.660 62.300 0.067 0.000 0.847 186 V CB 1.072 32.936 31.823 0.069 0.000 0.990 186 V HN 0.709 nan 8.190 nan 0.000 0.444 187 I N 6.406 127.003 120.570 0.046 0.000 2.307 187 I HA 0.365 4.535 4.170 0.000 0.000 0.289 187 I C -0.384 175.685 176.117 -0.080 0.000 1.021 187 I CA -0.266 61.013 61.300 -0.036 0.000 1.224 187 I CB 1.100 39.080 38.000 -0.033 0.000 1.376 187 I HN 0.364 nan 8.210 nan 0.000 0.470 188 L N 6.260 127.400 121.223 -0.137 0.000 2.257 188 L HA 0.338 4.678 4.340 0.000 0.000 0.290 188 L C 0.102 176.852 176.870 -0.200 0.000 1.044 188 L CA -0.543 54.205 54.840 -0.154 0.000 0.810 188 L CB 0.156 42.107 42.059 -0.180 0.000 1.193 188 L HN 0.502 nan 8.230 nan 0.000 0.425 189 H N 5.485 124.532 119.070 -0.038 0.000 2.911 189 H HA 0.272 4.828 4.556 0.000 0.000 0.273 189 H C -0.072 175.236 175.328 -0.033 0.000 1.157 189 H CA -0.377 55.664 56.048 -0.011 0.000 1.402 189 H CB 0.777 30.552 29.762 0.021 0.000 1.463 189 H HN 0.437 nan 8.280 nan 0.000 0.475 190 L N 3.159 124.403 121.223 0.034 0.000 2.426 190 L HA 0.099 4.439 4.340 0.000 0.000 0.271 190 L C 0.948 177.839 176.870 0.035 0.000 1.169 190 L CA -0.228 54.611 54.840 -0.001 0.000 0.836 190 L CB 0.638 42.701 42.059 0.007 0.000 1.112 190 L HN 0.389 nan 8.230 nan 0.000 0.465 191 K N 1.588 122.001 120.400 0.021 0.000 2.440 191 K HA -0.085 4.235 4.320 0.000 0.000 0.270 191 K C 1.002 177.630 176.600 0.046 0.000 0.980 191 K CA 0.040 56.351 56.287 0.041 0.000 0.953 191 K CB 0.592 33.117 32.500 0.042 0.000 0.925 191 K HN 0.572 nan 8.250 nan 0.000 0.497 192 E N 1.695 121.922 120.200 0.046 0.000 2.118 192 E HA -0.244 4.106 4.350 0.000 0.000 0.195 192 E C 0.865 177.490 176.600 0.040 0.000 0.992 192 E CA 1.778 58.203 56.400 0.041 0.000 0.804 192 E CB 0.143 29.865 29.700 0.037 0.000 0.741 192 E HN 0.650 nan 8.360 nan 0.000 0.458 193 D N -0.608 119.821 120.400 0.048 0.000 2.325 193 D HA -0.067 4.573 4.640 0.000 0.000 0.225 193 D C 0.472 176.808 176.300 0.060 0.000 1.096 193 D CA 0.119 54.149 54.000 0.050 0.000 0.844 193 D CB 0.290 41.126 40.800 0.060 0.000 0.925 193 D HN 0.107 nan 8.370 nan 0.000 0.513 194 Q N 0.155 119.996 119.800 0.070 0.000 2.141 194 Q HA 0.097 4.437 4.340 0.000 0.000 0.248 194 Q C 1.011 177.072 176.000 0.103 0.000 0.834 194 Q CA 0.169 56.045 55.803 0.122 0.000 1.096 194 Q CB 0.754 29.589 28.738 0.162 0.000 1.189 194 Q HN 0.428 nan 8.270 nan 0.000 0.471 195 T N -2.642 111.930 114.554 0.030 0.000 3.118 195 T HA -0.096 4.254 4.350 0.000 0.000 0.260 195 T C 1.453 176.131 174.700 -0.036 0.000 1.139 195 T CA 0.773 62.885 62.100 0.021 0.000 1.085 195 T CB 0.002 68.880 68.868 0.016 0.000 0.934 195 T HN 0.485 nan 8.240 nan 0.000 0.518 196 E N 0.380 120.485 120.200 -0.158 0.000 2.265 196 E HA -0.213 4.138 4.350 0.000 0.000 0.196 196 E C 0.858 177.288 176.600 -0.284 0.000 0.996 196 E CA 0.914 57.156 56.400 -0.264 0.000 0.832 196 E CB -0.705 28.753 29.700 -0.404 0.000 0.756 196 E HN 0.642 nan 8.360 nan 0.000 0.491 197 Y N 0.738 121.084 120.300 0.076 0.000 2.553 197 Y HA 0.174 4.724 4.550 0.000 0.000 0.303 197 Y C 1.564 177.517 175.900 0.088 0.000 1.194 197 Y CA 0.275 58.447 58.100 0.120 0.000 1.305 197 Y CB 0.057 38.641 38.460 0.207 0.000 1.045 197 Y HN 0.047 nan 8.280 nan 0.000 0.514 198 L N -0.626 120.669 121.223 0.120 0.000 2.529 198 L HA 0.095 4.435 4.340 0.000 0.000 0.223 198 L C 0.359 177.262 176.870 0.055 0.000 1.113 198 L CA 0.264 55.155 54.840 0.085 0.000 0.861 198 L CB 0.024 42.116 42.059 0.055 0.000 1.012 198 L HN 0.065 nan 8.230 nan 0.000 0.461 199 E N 0.692 120.911 120.200 0.033 0.000 2.289 199 E HA 0.013 4.363 4.350 0.000 0.000 0.278 199 E C 0.713 177.328 176.600 0.025 0.000 1.032 199 E CA -0.166 56.243 56.400 0.014 0.000 0.854 199 E CB 1.181 30.872 29.700 -0.016 0.000 1.046 199 E HN 0.205 nan 8.360 nan 0.000 0.409 200 E N 4.755 124.965 120.200 0.017 0.000 2.085 200 E HA -0.325 4.025 4.350 0.000 0.000 0.194 200 E C 1.815 178.420 176.600 0.008 0.000 0.994 200 E CA 1.681 58.088 56.400 0.012 0.000 0.801 200 E CB -0.230 29.470 29.700 -0.000 0.000 0.743 200 E HN 0.555 nan 8.360 nan 0.000 0.453 201 R N 0.357 120.858 120.500 0.001 0.000 2.096 201 R HA -0.040 4.300 4.340 0.000 0.000 0.235 201 R C 2.388 178.692 176.300 0.006 0.000 1.127 201 R CA 1.432 57.530 56.100 -0.003 0.000 0.968 201 R CB -0.367 29.928 30.300 -0.008 0.000 0.861 201 R HN 0.104 nan 8.270 nan 0.000 0.440 202 R N 1.206 121.713 120.500 0.011 0.000 2.075 202 R HA 0.083 4.423 4.340 0.000 0.000 0.232 202 R C 2.121 178.467 176.300 0.077 0.000 1.126 202 R CA 1.515 57.631 56.100 0.027 0.000 0.963 202 R CB -0.402 29.888 30.300 -0.018 0.000 0.858 202 R HN 0.364 nan 8.270 nan 0.000 0.435 203 I N 0.525 121.144 120.570 0.081 0.000 2.226 203 I HA -0.285 3.885 4.170 0.000 0.000 0.245 203 I C 2.093 178.231 176.117 0.035 0.000 1.100 203 I CA 1.480 62.829 61.300 0.082 0.000 1.374 203 I CB -0.253 37.791 38.000 0.073 0.000 1.057 203 I HN 0.170 nan 8.210 nan 0.000 0.413 204 K N 0.866 121.275 120.400 0.015 0.000 2.057 204 K HA -0.224 4.096 4.320 0.000 0.000 0.207 204 K C 1.998 178.592 176.600 -0.011 0.000 1.049 204 K CA 1.935 58.217 56.287 -0.008 0.000 0.931 204 K CB -0.218 32.271 32.500 -0.018 0.000 0.714 204 K HN 0.536 nan 8.250 nan 0.000 0.440 205 E N 0.869 121.069 120.200 -0.000 0.000 2.152 205 E HA -0.140 4.211 4.350 0.000 0.000 0.192 205 E C 1.977 178.574 176.600 -0.006 0.000 0.983 205 E CA 0.877 57.271 56.400 -0.010 0.000 0.818 205 E CB -0.304 29.395 29.700 -0.002 0.000 0.758 205 E HN 0.286 nan 8.360 nan 0.000 0.467 206 I N 1.457 122.049 120.570 0.038 0.000 2.252 206 I HA -0.208 3.962 4.170 0.000 0.000 0.245 206 I C 2.413 178.557 176.117 0.046 0.000 1.102 206 I CA 0.666 62.014 61.300 0.081 0.000 1.385 206 I CB -0.111 37.947 38.000 0.095 0.000 1.064 206 I HN 0.005 nan 8.210 nan 0.000 0.414 207 V N 1.097 121.013 119.914 0.003 0.000 2.358 207 V HA -0.292 3.828 4.120 0.000 0.000 0.246 207 V C 2.528 178.596 176.094 -0.043 0.000 1.047 207 V CA 1.929 64.219 62.300 -0.016 0.000 1.035 207 V CB -0.664 31.144 31.823 -0.025 0.000 0.658 207 V HN 0.415 nan 8.190 nan 0.000 0.452 208 K N 0.366 120.730 120.400 -0.061 0.000 2.097 208 K HA -0.232 4.088 4.320 0.000 0.000 0.206 208 K C 2.263 178.783 176.600 -0.134 0.000 1.049 208 K CA 1.760 57.990 56.287 -0.096 0.000 0.933 208 K CB -0.119 32.331 32.500 -0.083 0.000 0.717 208 K HN 0.393 nan 8.250 nan 0.000 0.442 209 K N -0.842 119.460 120.400 -0.163 0.000 2.062 209 K HA -0.119 4.202 4.320 0.000 0.000 0.205 209 K C 1.484 177.870 176.600 -0.357 0.000 1.051 209 K CA 1.247 57.347 56.287 -0.310 0.000 0.941 209 K CB 0.118 32.337 32.500 -0.468 0.000 0.719 209 K HN 0.324 nan 8.250 nan 0.000 0.440 210 H N -1.651 117.398 119.070 -0.036 0.000 2.885 210 H HA 0.240 4.796 4.556 0.000 0.000 0.260 210 H C 0.423 175.747 175.328 -0.007 0.000 0.985 210 H CA 0.261 56.297 56.048 -0.019 0.000 1.210 210 H CB 1.255 30.990 29.762 -0.044 0.000 1.466 210 H HN 0.026 nan 8.280 nan 0.000 0.493 211 S N 1.048 116.785 115.700 0.062 0.000 2.741 211 S HA 0.034 4.504 4.470 0.000 0.000 0.247 211 S C 1.637 176.219 174.600 -0.029 0.000 1.050 211 S CA -0.220 58.004 58.200 0.040 0.000 1.025 211 S CB 1.157 64.371 63.200 0.022 0.000 0.897 211 S HN 0.219 nan 8.310 nan 0.000 0.508 212 Q N 0.551 120.268 119.800 -0.139 0.000 2.226 212 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 212 Q C 0.231 175.986 176.000 -0.407 0.000 0.975 212 Q CA 1.452 57.045 55.803 -0.349 0.000 0.866 212 Q CB -0.116 28.266 28.738 -0.592 0.000 0.915 212 Q HN 0.607 nan 8.270 nan 0.000 0.440 213 F N -0.161 119.783 119.950 -0.010 0.000 2.727 213 F HA 0.189 4.716 4.527 0.000 0.000 0.302 213 F C 0.704 176.493 175.800 -0.018 0.000 1.097 213 F CA -0.474 57.516 58.000 -0.017 0.000 1.330 213 F CB 0.354 39.346 39.000 -0.013 0.000 1.084 213 F HN -0.117 nan 8.300 nan 0.000 0.578 214 I N 1.040 121.681 120.570 0.119 0.000 2.668 214 I HA -0.002 4.168 4.170 0.000 0.000 0.285 214 I C 1.499 177.629 176.117 0.022 0.000 1.168 214 I CA 0.292 61.649 61.300 0.095 0.000 1.424 214 I CB 0.080 38.143 38.000 0.104 0.000 1.377 214 I HN 0.178 nan 8.210 nan 0.000 0.560 215 G N 6.794 115.542 108.800 -0.087 0.000 3.496 215 G HA2 0.198 4.158 3.960 0.000 0.000 0.273 215 G HA3 0.198 4.158 3.960 0.000 0.000 0.273 215 G C -0.257 174.277 174.900 -0.610 0.000 1.279 215 G CA 0.040 44.956 45.100 -0.306 0.000 1.041 215 G HN 0.481 nan 8.290 nan 0.000 0.539 216 Y N -1.074 119.233 120.300 0.012 0.000 2.553 216 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 216 Y C -2.267 173.649 175.900 0.027 0.000 1.019 216 Y CA -2.717 55.394 58.100 0.018 0.000 1.032 216 Y CB 1.689 40.162 38.460 0.021 0.000 1.284 216 Y HN -0.081 nan 8.280 nan 0.000 0.466 217 P HA 0.203 nan 4.420 nan 0.000 0.267 217 P C -0.878 176.489 177.300 0.113 0.000 1.205 217 P CA 0.442 63.616 63.100 0.123 0.000 0.765 217 P CB 0.405 32.183 31.700 0.129 0.000 0.828 218 I N 2.665 123.264 120.570 0.049 0.000 2.382 218 I HA 0.268 4.438 4.170 0.000 0.000 0.286 218 I C -0.061 176.041 176.117 -0.025 0.000 1.002 218 I CA -0.204 61.111 61.300 0.025 0.000 1.135 218 I CB 1.668 39.679 38.000 0.019 0.000 1.288 218 I HN 0.174 nan 8.210 nan 0.000 0.448 219 T N 6.720 121.252 114.554 -0.037 0.000 2.824 219 T HA 0.454 4.804 4.350 0.000 0.000 0.282 219 T C -0.604 174.021 174.700 -0.124 0.000 0.993 219 T CA -0.458 61.561 62.100 -0.135 0.000 0.967 219 T CB 1.911 70.662 68.868 -0.195 0.000 0.960 219 T HN 0.231 nan 8.240 nan 0.000 0.441 220 L N 3.721 124.813 121.223 -0.218 0.000 2.292 220 L HA 0.654 4.994 4.340 0.000 0.000 0.284 220 L C -1.552 175.126 176.870 -0.320 0.000 1.065 220 L CA -0.360 54.399 54.840 -0.135 0.000 0.806 220 L CB -0.003 42.002 42.059 -0.091 0.000 1.175 220 L HN 0.575 nan 8.230 nan 0.000 0.431 221 F N 5.124 125.059 119.950 -0.025 0.000 2.434 221 F HA 0.399 4.926 4.527 0.000 0.000 0.355 221 F C -0.155 175.639 175.800 -0.010 0.000 1.115 221 F CA -0.864 57.123 58.000 -0.021 0.000 1.010 221 F CB 1.547 40.531 39.000 -0.026 0.000 1.234 221 F HN 0.086 nan 8.300 nan 0.000 0.439 222 V N 3.004 122.985 119.914 0.111 0.000 2.427 222 V HA 0.096 4.216 4.120 0.000 0.000 0.268 222 V C 0.204 176.348 176.094 0.084 0.000 1.046 222 V CA -0.496 61.851 62.300 0.078 0.000 0.970 222 V CB 0.962 32.806 31.823 0.036 0.000 1.001 222 V HN 0.691 nan 8.190 nan 0.000 0.476 223 E N 5.400 125.644 120.200 0.074 0.000 2.200 223 E HA 0.426 4.776 4.350 0.000 0.000 0.283 223 E C -0.711 175.914 176.600 0.040 0.000 1.015 223 E CA -0.626 55.809 56.400 0.058 0.000 0.819 223 E CB 0.715 30.442 29.700 0.045 0.000 1.081 223 E HN 0.611 nan 8.360 nan 0.000 0.397 224 K N 3.933 124.354 120.400 0.036 0.000 2.640 224 K HA 0.199 4.520 4.320 0.000 0.000 0.245 224 K C -1.310 175.304 176.600 0.023 0.000 0.962 224 K CA -0.713 55.591 56.287 0.027 0.000 0.896 224 K CB 1.632 34.147 32.500 0.025 0.000 1.147 224 K HN 0.446 nan 8.250 nan 0.000 0.445 225 E N 2.574 122.786 120.200 0.021 0.000 2.415 225 E HA 0.090 4.440 4.350 0.000 0.000 0.263 225 E C -0.074 176.536 176.600 0.016 0.000 0.995 225 E CA 0.219 56.629 56.400 0.018 0.000 0.915 225 E CB 0.517 30.227 29.700 0.017 0.000 0.951 225 E HN 0.313 nan 8.360 nan 0.000 0.449 226 L N 0.000 121.232 121.223 0.015 0.000 2.949 226 L HA 0.000 4.340 4.340 0.000 0.000 0.249 226 L CA 0.000 54.848 54.840 0.013 0.000 0.813 226 L CB 0.000 42.067 42.059 0.013 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502