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 2gx8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKIPNGHEII SLFESMYPKH LAMEGDKIGL QIGALNKPVR HVLIALDVTE DATA SEQUENCE EVVDEAIQLG ANVIIAHHPL IFNPLKAIHT DKAYGKIIEK CIKNDIAIYA DATA SEQUENCE AHTNVDVAKG GVNDLLAEAL GLQNTEVLAP TYAEEMKKVV VFVPVTHAEE DATA SEQUENCE VRKALGDAGA GHIGNYSHCT FSSEGTGTFV PQXXXXXXXX XXXQLERVEE DATA SEQUENCE VRIETIIPAS LQRKVIKAMV TAHPYEEVAY DVYPLDNKGE TLGLGKIGYL DATA SEQUENCE QEEMTLGQFA EHVKQSLDVK GARVVGKLDD KVRKVAVLGG DGNKYINQAK DATA SEQUENCE FKGADVYVTG DMYYHVAHDA MMLGLNIVDP GHNVEKVMKQ GVQKQLQEKV DATA SEQUENCE DAKKLNVHIH ASQLHTDPFI FV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 K N 1.160 121.553 120.400 -0.013 0.000 2.642 3 K HA 0.574 4.951 4.320 0.095 0.000 0.290 3 K C -1.912 174.679 176.600 -0.015 0.000 1.006 3 K CA -0.562 55.719 56.287 -0.011 0.000 0.869 3 K CB 0.833 33.330 32.500 -0.006 0.000 1.499 3 K HN 0.574 nan 8.250 nan 0.000 0.403 4 I N 4.667 125.228 120.570 -0.015 0.000 2.436 4 I HA 0.240 4.467 4.170 0.095 0.000 0.289 4 I C -1.693 174.417 176.117 -0.012 0.000 1.083 4 I CA -1.416 59.872 61.300 -0.020 0.000 1.372 4 I CB 0.745 38.733 38.000 -0.020 0.000 1.408 4 I HN 0.446 nan 8.210 nan 0.000 0.516 5 P HA 0.162 nan 4.420 nan 0.000 0.276 5 P C -1.227 176.068 177.300 -0.007 0.000 1.252 5 P CA -0.520 62.577 63.100 -0.006 0.000 0.802 5 P CB 0.671 32.366 31.700 -0.008 0.000 1.035 6 N N -1.228 117.474 118.700 0.003 0.000 2.502 6 N HA 0.219 5.016 4.740 0.095 0.000 0.280 6 N C 1.421 176.911 175.510 -0.035 0.000 1.223 6 N CA -0.438 52.607 53.050 -0.008 0.000 0.966 6 N CB -0.597 37.901 38.487 0.019 0.000 1.203 6 N HN 0.405 nan 8.380 nan 0.000 0.565 7 G N -0.807 107.933 108.800 -0.100 0.000 2.440 7 G HA2 -0.275 3.742 3.960 0.095 0.000 0.218 7 G HA3 -0.275 3.742 3.960 0.095 0.000 0.218 7 G C 1.042 175.856 174.900 -0.143 0.000 1.154 7 G CA 0.746 45.750 45.100 -0.160 0.000 0.767 7 G HN 0.714 nan 8.290 nan 0.000 0.552 8 H N 0.677 119.735 119.070 -0.020 0.000 2.422 8 H HA -0.032 4.581 4.556 0.095 0.000 0.298 8 H C 2.516 177.837 175.328 -0.011 0.000 1.098 8 H CA 1.505 57.546 56.048 -0.012 0.000 1.315 8 H CB -0.010 29.756 29.762 0.006 0.000 1.382 8 H HN 0.535 nan 8.280 nan 0.000 0.523 9 E N 0.251 120.515 120.200 0.106 0.000 2.072 9 E HA -0.081 4.326 4.350 0.095 0.000 0.191 9 E C 2.355 178.977 176.600 0.037 0.000 0.985 9 E CA 0.603 57.040 56.400 0.061 0.000 0.801 9 E CB 0.028 29.753 29.700 0.041 0.000 0.750 9 E HN 0.363 nan 8.360 nan 0.000 0.452 10 I N 1.035 121.610 120.570 0.008 0.000 2.226 10 I HA -0.248 3.979 4.170 0.095 0.000 0.245 10 I C 2.130 178.247 176.117 0.000 0.000 1.100 10 I CA 0.674 61.972 61.300 -0.004 0.000 1.374 10 I CB -0.086 37.889 38.000 -0.042 0.000 1.057 10 I HN 0.156 nan 8.210 nan 0.000 0.413 11 I N -0.053 120.488 120.570 -0.048 0.000 2.353 11 I HA -0.199 4.028 4.170 0.095 0.000 0.248 11 I C 2.649 178.805 176.117 0.065 0.000 1.119 11 I CA 1.250 62.492 61.300 -0.096 0.000 1.417 11 I CB -1.086 36.764 38.000 -0.249 0.000 1.078 11 I HN 0.141 nan 8.210 nan 0.000 0.421 12 S N 1.066 116.813 115.700 0.079 0.000 2.359 12 S HA -0.136 4.391 4.470 0.095 0.000 0.224 12 S C 2.101 176.753 174.600 0.085 0.000 1.035 12 S CA 1.266 59.519 58.200 0.088 0.000 1.018 12 S CB -0.253 62.986 63.200 0.065 0.000 0.876 12 S HN 0.354 nan 8.310 nan 0.000 0.448 13 L N -0.267 121.003 121.223 0.079 0.000 2.056 13 L HA -0.091 4.306 4.340 0.095 0.000 0.207 13 L C 2.203 179.126 176.870 0.088 0.000 1.078 13 L CA 1.303 56.181 54.840 0.064 0.000 0.749 13 L CB -0.514 41.579 42.059 0.055 0.000 0.901 13 L HN 0.310 nan 8.230 nan 0.000 0.433 14 F N 1.227 121.185 119.950 0.013 0.000 2.134 14 F HA -0.218 4.367 4.527 0.097 0.000 0.299 14 F C 2.378 178.255 175.800 0.130 0.000 1.097 14 F CA 1.648 59.691 58.000 0.072 0.000 1.264 14 F CB -0.111 38.894 39.000 0.008 0.000 1.001 14 F HN 0.041 nan 8.300 nan 0.000 0.479 15 E N -0.260 120.077 120.200 0.228 0.000 2.409 15 E HA -0.143 4.264 4.350 0.095 0.000 0.198 15 E C 2.200 178.804 176.600 0.006 0.000 1.024 15 E CA 0.954 57.450 56.400 0.160 0.000 0.861 15 E CB -0.212 29.637 29.700 0.247 0.000 0.788 15 E HN 0.535 nan 8.360 nan 0.000 0.521 16 S N 0.027 115.706 115.700 -0.036 0.000 2.436 16 S HA -0.050 4.477 4.470 0.095 0.000 0.228 16 S C 1.919 176.418 174.600 -0.169 0.000 1.014 16 S CA 0.533 58.694 58.200 -0.066 0.000 0.950 16 S CB -0.006 63.168 63.200 -0.043 0.000 0.784 16 S HN 0.154 nan 8.310 nan 0.000 0.504 17 M N -0.555 118.864 119.600 -0.302 0.000 2.447 17 M HA 0.248 4.785 4.480 0.095 0.000 0.266 17 M C -0.101 175.714 176.300 -0.808 0.000 1.120 17 M CA 0.806 55.767 55.300 -0.564 0.000 1.166 17 M CB 0.171 32.340 32.600 -0.719 0.000 1.349 17 M HN 0.251 nan 8.290 nan 0.000 0.463 18 Y N 0.362 120.434 120.300 -0.379 0.000 2.726 18 Y HA 0.352 4.958 4.550 0.094 0.000 0.367 18 Y C -2.317 173.476 175.900 -0.179 0.000 1.038 18 Y CA -2.697 55.220 58.100 -0.305 0.000 1.174 18 Y CB -0.313 37.887 38.460 -0.434 0.000 1.265 18 Y HN -0.024 nan 8.280 nan 0.000 0.622 19 P HA -0.036 nan 4.420 nan 0.000 0.264 19 P C 0.621 177.819 177.300 -0.170 0.000 1.183 19 P CA 0.221 63.224 63.100 -0.162 0.000 0.763 19 P CB 0.984 32.446 31.700 -0.395 0.000 0.807 20 K N 2.334 122.732 120.400 -0.003 0.000 2.147 20 K HA -0.194 4.183 4.320 0.095 0.000 0.205 20 K C 1.887 178.472 176.600 -0.025 0.000 1.049 20 K CA 1.313 57.618 56.287 0.032 0.000 0.936 20 K CB -0.423 32.141 32.500 0.105 0.000 0.722 20 K HN 0.731 nan 8.250 nan 0.000 0.446 21 H N 0.533 119.596 119.070 -0.011 0.000 2.518 21 H HA -0.081 4.532 4.556 0.094 0.000 0.292 21 H C 1.713 176.986 175.328 -0.092 0.000 1.068 21 H CA 0.747 56.771 56.048 -0.040 0.000 1.275 21 H CB -0.381 29.354 29.762 -0.044 0.000 1.375 21 H HN 0.184 nan 8.280 nan 0.000 0.563 22 L N 0.908 121.862 121.223 -0.449 0.000 2.313 22 L HA 0.127 4.524 4.340 0.095 0.000 0.214 22 L C 1.620 178.425 176.870 -0.109 0.000 1.119 22 L CA 0.211 54.848 54.840 -0.338 0.000 0.809 22 L CB -0.324 41.498 42.059 -0.396 0.000 0.933 22 L HN 0.243 nan 8.230 nan 0.000 0.449 23 A N 0.685 123.472 122.820 -0.056 0.000 2.520 23 A HA 0.193 4.570 4.320 0.095 0.000 0.235 23 A C 0.576 178.170 177.584 0.016 0.000 1.065 23 A CA -0.231 51.803 52.037 -0.006 0.000 0.764 23 A CB 0.132 19.140 19.000 0.014 0.000 1.002 23 A HN 0.056 nan 8.150 nan 0.000 0.502 24 M N 1.287 120.901 119.600 0.022 0.000 2.248 24 M HA 0.116 4.653 4.480 0.095 0.000 0.337 24 M C 0.736 177.062 176.300 0.044 0.000 1.121 24 M CA 0.100 55.427 55.300 0.045 0.000 1.155 24 M CB -0.430 32.204 32.600 0.058 0.000 1.514 24 M HN 0.863 nan 8.290 nan 0.000 0.452 25 E N 0.391 120.620 120.200 0.048 0.000 2.414 25 E HA 0.252 4.659 4.350 0.095 0.000 0.263 25 E C 0.968 177.585 176.600 0.029 0.000 1.000 25 E CA 0.938 57.360 56.400 0.037 0.000 0.914 25 E CB 0.248 29.971 29.700 0.039 0.000 0.948 25 E HN 0.863 nan 8.360 nan 0.000 0.444 26 G N 3.756 112.559 108.800 0.005 0.000 2.176 26 G HA2 -0.262 3.755 3.960 0.095 0.000 0.253 26 G HA3 -0.262 3.755 3.960 0.095 0.000 0.253 26 G C 0.144 175.011 174.900 -0.056 0.000 0.979 26 G CA 0.213 45.301 45.100 -0.020 0.000 0.641 26 G HN 0.694 nan 8.290 nan 0.000 0.530 27 D N 0.500 120.890 120.400 -0.017 0.000 2.344 27 D HA 0.535 5.232 4.640 0.095 0.000 0.244 27 D C 0.342 176.581 176.300 -0.102 0.000 1.134 27 D CA -0.025 53.972 54.000 -0.005 0.000 0.930 27 D CB 0.571 41.415 40.800 0.074 0.000 1.175 27 D HN 0.071 nan 8.370 nan 0.000 0.437 28 K N 2.150 122.456 120.400 -0.158 0.000 2.354 28 K HA 0.406 4.783 4.320 0.095 0.000 0.257 28 K C -0.554 175.987 176.600 -0.099 0.000 1.062 28 K CA -0.339 55.831 56.287 -0.194 0.000 0.971 28 K CB 0.408 32.693 32.500 -0.359 0.000 1.305 28 K HN 0.360 nan 8.250 nan 0.000 0.449 29 I N -1.797 118.717 120.570 -0.094 0.000 3.108 29 I HA 0.922 5.149 4.170 0.095 0.000 0.312 29 I C 0.368 176.353 176.117 -0.220 0.000 1.095 29 I CA -0.743 60.478 61.300 -0.133 0.000 1.000 29 I CB 2.144 40.107 38.000 -0.061 0.000 1.229 29 I HN 0.550 nan 8.210 nan 0.000 0.454 30 G N 2.118 110.628 108.800 -0.482 0.000 2.500 30 G HA2 -0.042 3.975 3.960 0.095 0.000 0.209 30 G HA3 -0.042 3.975 3.960 0.095 0.000 0.209 30 G C -1.306 173.260 174.900 -0.556 0.000 1.283 30 G CA -0.443 44.305 45.100 -0.586 0.000 0.960 30 G HN 0.937 nan 8.290 nan 0.000 0.528 31 L N 1.103 122.246 121.223 -0.134 0.000 2.477 31 L HA 0.450 4.847 4.340 0.095 0.000 0.272 31 L C 1.557 178.410 176.870 -0.029 0.000 1.157 31 L CA 1.060 55.926 54.840 0.043 0.000 0.889 31 L CB 0.655 42.796 42.059 0.136 0.000 1.158 31 L HN 0.690 nan 8.230 nan 0.000 0.473 32 Q N 4.950 124.729 119.800 -0.034 0.000 2.402 32 Q HA 0.380 4.777 4.340 0.095 0.000 0.231 32 Q C -0.402 175.586 176.000 -0.020 0.000 0.888 32 Q CA 0.407 56.188 55.803 -0.037 0.000 0.938 32 Q CB 1.191 29.901 28.738 -0.048 0.000 1.086 32 Q HN 0.609 nan 8.270 nan 0.000 0.543 33 I N -0.417 120.146 120.570 -0.011 0.000 2.752 33 I HA 0.455 4.682 4.170 0.095 0.000 0.295 33 I C 0.005 176.117 176.117 -0.008 0.000 1.219 33 I CA -0.529 60.761 61.300 -0.017 0.000 1.030 33 I CB 2.349 40.330 38.000 -0.032 0.000 1.259 33 I HN 0.250 nan 8.210 nan 0.000 0.423 34 G N 3.885 112.679 108.800 -0.010 0.000 2.568 34 G HA2 0.251 4.268 3.960 0.095 0.000 0.222 34 G HA3 0.251 4.268 3.960 0.095 0.000 0.222 34 G C -1.021 173.876 174.900 -0.006 0.000 1.321 34 G CA -0.135 44.958 45.100 -0.011 0.000 0.893 34 G HN 1.266 nan 8.290 nan 0.000 0.569 35 A N -1.693 121.115 122.820 -0.020 0.000 2.527 35 A HA 0.860 5.237 4.320 0.095 0.000 0.293 35 A C 0.401 177.926 177.584 -0.099 0.000 1.117 35 A CA -0.033 51.986 52.037 -0.031 0.000 0.723 35 A CB 1.520 20.513 19.000 -0.011 0.000 1.313 35 A HN 1.416 nan 8.150 nan 0.000 0.411 36 L N 0.332 121.423 121.223 -0.219 0.000 2.858 36 L HA 0.148 4.545 4.340 0.095 0.000 0.251 36 L C 0.336 176.907 176.870 -0.499 0.000 1.149 36 L CA -0.060 54.512 54.840 -0.447 0.000 0.955 36 L CB 0.142 41.759 42.059 -0.737 0.000 1.289 36 L HN 0.799 nan 8.230 nan 0.000 0.542 37 N N 2.039 120.609 118.700 -0.218 0.000 3.298 37 N HA 0.113 4.910 4.740 0.095 0.000 0.292 37 N C -0.520 174.985 175.510 -0.009 0.000 1.271 37 N CA -0.192 52.856 53.050 -0.002 0.000 1.184 37 N CB 0.044 38.623 38.487 0.154 0.000 1.452 37 N HN 0.362 nan 8.380 nan 0.000 0.534 38 K N -1.638 118.737 120.400 -0.042 0.000 2.551 38 K HA 0.568 4.945 4.320 0.095 0.000 0.269 38 K C -3.491 173.095 176.600 -0.024 0.000 0.949 38 K CA -1.804 54.469 56.287 -0.023 0.000 0.849 38 K CB 1.450 33.932 32.500 -0.029 0.000 1.411 38 K HN -0.170 nan 8.250 nan 0.000 0.432 39 P HA 0.068 nan 4.420 nan 0.000 0.268 39 P C -1.016 176.277 177.300 -0.012 0.000 1.204 39 P CA -0.450 62.644 63.100 -0.009 0.000 0.768 39 P CB 0.726 32.425 31.700 -0.002 0.000 0.842 40 V N 5.367 125.270 119.914 -0.018 0.000 2.447 40 V HA 0.286 4.463 4.120 0.095 0.000 0.292 40 V C 1.084 177.159 176.094 -0.031 0.000 1.021 40 V CA -0.297 61.993 62.300 -0.015 0.000 0.850 40 V CB 1.496 33.302 31.823 -0.028 0.000 1.005 40 V HN 0.478 nan 8.190 nan 0.000 0.426 41 R N 1.434 121.915 120.500 -0.032 0.000 2.156 41 R HA 0.260 4.657 4.340 0.095 0.000 0.207 41 R C -0.186 175.896 176.300 -0.364 0.000 1.040 41 R CA 0.571 56.570 56.100 -0.167 0.000 1.013 41 R CB 0.296 30.521 30.300 -0.126 0.000 0.931 41 R HN 0.732 nan 8.270 nan 0.000 0.465 42 H N -1.254 117.869 119.070 0.087 0.000 2.806 42 H HA 0.409 5.021 4.556 0.095 0.000 0.367 42 H C -1.411 173.975 175.328 0.096 0.000 1.136 42 H CA -0.732 55.405 56.048 0.150 0.000 1.178 42 H CB 2.441 32.322 29.762 0.199 0.000 1.718 42 H HN -0.231 nan 8.280 nan 0.000 0.540 43 V N 3.051 123.100 119.914 0.225 0.000 2.604 43 V HA 0.316 4.493 4.120 0.095 0.000 0.305 43 V C -0.920 175.261 176.094 0.145 0.000 1.043 43 V CA -0.796 61.571 62.300 0.110 0.000 0.888 43 V CB 2.227 34.067 31.823 0.028 0.000 0.995 43 V HN 0.474 nan 8.190 nan 0.000 0.429 44 L N 5.570 126.834 121.223 0.069 0.000 2.322 44 L HA 0.653 5.050 4.340 0.095 0.000 0.281 44 L C -0.773 176.106 176.870 0.014 0.000 1.014 44 L CA -0.100 54.769 54.840 0.048 0.000 0.815 44 L CB 1.396 43.452 42.059 -0.005 0.000 1.247 44 L HN 0.416 nan 8.230 nan 0.000 0.421 45 I N 4.927 125.509 120.570 0.020 0.000 2.331 45 I HA 0.686 4.913 4.170 0.095 0.000 0.292 45 I C 0.264 176.381 176.117 0.001 0.000 0.998 45 I CA -0.413 60.891 61.300 0.006 0.000 1.267 45 I CB 0.676 38.689 38.000 0.021 0.000 1.386 45 I HN 0.771 nan 8.210 nan 0.000 0.476 46 A N 5.255 128.072 122.820 -0.006 0.000 2.469 46 A HA 0.668 5.045 4.320 0.095 0.000 0.299 46 A C 0.079 177.653 177.584 -0.016 0.000 1.098 46 A CA -0.433 51.598 52.037 -0.010 0.000 0.737 46 A CB 1.773 20.768 19.000 -0.008 0.000 1.312 46 A HN 0.580 nan 8.150 nan 0.000 0.414 47 L N 0.301 121.503 121.223 -0.035 0.000 2.116 47 L HA 0.331 4.728 4.340 0.095 0.000 0.200 47 L C -0.042 176.785 176.870 -0.070 0.000 1.084 47 L CA 1.600 56.389 54.840 -0.085 0.000 0.766 47 L CB -0.144 41.859 42.059 -0.094 0.000 0.930 47 L HN 0.673 nan 8.230 nan 0.000 0.453 48 D N -0.027 120.372 120.400 -0.002 0.000 2.256 48 D HA 0.306 5.003 4.640 0.095 0.000 0.246 48 D C -0.804 175.508 176.300 0.021 0.000 1.042 48 D CA -0.331 53.701 54.000 0.054 0.000 0.841 48 D CB 2.532 43.364 40.800 0.054 0.000 1.223 48 D HN -0.109 nan 8.370 nan 0.000 0.470 49 V N 2.620 122.551 119.914 0.028 0.000 2.221 49 V HA 0.114 4.291 4.120 0.095 0.000 0.258 49 V C 1.000 177.102 176.094 0.014 0.000 1.179 49 V CA -0.282 62.025 62.300 0.012 0.000 1.022 49 V CB -0.075 31.754 31.823 0.010 0.000 1.228 49 V HN 0.603 nan 8.190 nan 0.000 0.487 50 T N -0.305 114.251 114.554 0.003 0.000 2.849 50 T HA 0.296 4.703 4.350 0.095 0.000 0.276 50 T C 1.048 175.742 174.700 -0.011 0.000 0.971 50 T CA -0.356 61.744 62.100 0.001 0.000 0.949 50 T CB 1.611 70.475 68.868 -0.007 0.000 1.093 50 T HN 0.509 nan 8.240 nan 0.000 0.545 51 E N -0.013 120.180 120.200 -0.012 0.000 2.150 51 E HA -0.149 4.258 4.350 0.095 0.000 0.193 51 E C 1.886 178.473 176.600 -0.023 0.000 0.985 51 E CA 1.109 57.496 56.400 -0.021 0.000 0.814 51 E CB -0.027 29.662 29.700 -0.019 0.000 0.752 51 E HN 0.793 nan 8.360 nan 0.000 0.466 52 E N -0.435 119.754 120.200 -0.018 0.000 2.208 52 E HA -0.118 4.289 4.350 0.095 0.000 0.193 52 E C 2.023 178.608 176.600 -0.024 0.000 0.988 52 E CA 0.738 57.127 56.400 -0.019 0.000 0.828 52 E CB 0.270 29.963 29.700 -0.012 0.000 0.763 52 E HN 0.115 nan 8.360 nan 0.000 0.478 53 V N 0.749 120.650 119.914 -0.023 0.000 2.427 53 V HA -0.212 3.965 4.120 0.095 0.000 0.248 53 V C 2.208 178.281 176.094 -0.036 0.000 1.051 53 V CA 1.210 63.493 62.300 -0.027 0.000 1.048 53 V CB -0.185 31.626 31.823 -0.020 0.000 0.666 53 V HN 0.149 nan 8.190 nan 0.000 0.456 54 V N 0.100 119.993 119.914 -0.035 0.000 2.307 54 V HA -0.222 3.955 4.120 0.095 0.000 0.245 54 V C 2.246 178.313 176.094 -0.045 0.000 1.045 54 V CA 2.036 64.312 62.300 -0.040 0.000 1.024 54 V CB -0.757 31.041 31.823 -0.041 0.000 0.651 54 V HN 0.511 nan 8.190 nan 0.000 0.449 55 D N -0.149 120.226 120.400 -0.041 0.000 2.149 55 D HA -0.196 4.501 4.640 0.095 0.000 0.198 55 D C 2.149 178.416 176.300 -0.056 0.000 0.990 55 D CA 1.468 55.442 54.000 -0.043 0.000 0.839 55 D CB -0.141 40.638 40.800 -0.035 0.000 0.948 55 D HN 0.612 nan 8.370 nan 0.000 0.460 56 E N 0.259 120.424 120.200 -0.059 0.000 2.072 56 E HA -0.117 4.290 4.350 0.095 0.000 0.190 56 E C 2.007 178.541 176.600 -0.111 0.000 0.982 56 E CA 0.869 57.222 56.400 -0.079 0.000 0.803 56 E CB 0.036 29.696 29.700 -0.067 0.000 0.755 56 E HN 0.164 nan 8.360 nan 0.000 0.453 57 A N 1.400 124.163 122.820 -0.095 0.000 1.877 57 A HA -0.179 4.198 4.320 0.095 0.000 0.216 57 A C 2.182 179.701 177.584 -0.108 0.000 1.186 57 A CA 1.350 53.323 52.037 -0.107 0.000 0.620 57 A CB -0.703 18.256 19.000 -0.067 0.000 0.822 57 A HN 0.338 nan 8.150 nan 0.000 0.443 58 I N -0.450 120.072 120.570 -0.080 0.000 2.208 58 I HA -0.329 3.898 4.170 0.095 0.000 0.245 58 I C 2.858 178.923 176.117 -0.087 0.000 1.097 58 I CA 1.976 63.235 61.300 -0.069 0.000 1.363 58 I CB -0.374 37.595 38.000 -0.053 0.000 1.051 58 I HN 0.573 nan 8.210 nan 0.000 0.413 59 Q N 1.152 120.892 119.800 -0.098 0.000 2.167 59 Q HA -0.170 4.227 4.340 0.095 0.000 0.202 59 Q C 2.231 178.134 176.000 -0.161 0.000 0.970 59 Q CA 1.313 57.052 55.803 -0.106 0.000 0.855 59 Q CB 0.076 28.759 28.738 -0.092 0.000 0.911 59 Q HN 0.543 nan 8.270 nan 0.000 0.438 60 L N -0.819 120.264 121.223 -0.233 0.000 2.418 60 L HA 0.132 4.529 4.340 0.095 0.000 0.218 60 L C 1.247 177.862 176.870 -0.426 0.000 1.125 60 L CA 0.589 55.194 54.840 -0.393 0.000 0.835 60 L CB 0.055 41.753 42.059 -0.601 0.000 0.953 60 L HN 0.510 nan 8.230 nan 0.000 0.454 61 G N 0.343 109.005 108.800 -0.230 0.000 2.149 61 G HA2 -0.224 3.793 3.960 0.095 0.000 0.235 61 G HA3 -0.224 3.793 3.960 0.095 0.000 0.235 61 G C 0.230 175.123 174.900 -0.012 0.000 1.018 61 G CA -0.022 45.010 45.100 -0.113 0.000 0.728 61 G HN 0.462 nan 8.290 nan 0.000 0.508 62 A N 0.383 123.172 122.820 -0.051 0.000 2.309 62 A HA 0.629 5.006 4.320 0.095 0.000 0.290 62 A C 1.052 178.648 177.584 0.019 0.000 1.206 62 A CA 0.333 52.395 52.037 0.041 0.000 0.850 62 A CB 0.285 19.282 19.000 -0.005 0.000 1.118 62 A HN 0.964 nan 8.150 nan 0.000 0.523 63 N N 1.718 120.440 118.700 0.036 0.000 2.214 63 N HA 0.145 4.942 4.740 0.095 0.000 0.214 63 N C -0.742 174.763 175.510 -0.008 0.000 1.132 63 N CA 0.016 53.070 53.050 0.007 0.000 0.856 63 N CB 0.463 38.954 38.487 0.007 0.000 1.020 63 N HN 0.198 nan 8.380 nan 0.000 0.509 64 V N 1.233 121.144 119.914 -0.005 0.000 2.686 64 V HA 0.472 4.649 4.120 0.095 0.000 0.306 64 V C -0.619 175.465 176.094 -0.018 0.000 1.065 64 V CA -0.763 61.523 62.300 -0.024 0.000 0.894 64 V CB 2.245 34.035 31.823 -0.055 0.000 1.004 64 V HN 0.030 nan 8.190 nan 0.000 0.424 65 I N 5.288 125.849 120.570 -0.015 0.000 2.389 65 I HA 0.495 4.722 4.170 0.095 0.000 0.288 65 I C -0.600 175.512 176.117 -0.008 0.000 0.999 65 I CA -0.424 60.868 61.300 -0.014 0.000 1.129 65 I CB 1.907 39.901 38.000 -0.011 0.000 1.288 65 I HN 0.424 nan 8.210 nan 0.000 0.444 66 I N 6.007 126.554 120.570 -0.040 0.000 2.304 66 I HA 0.510 4.737 4.170 0.095 0.000 0.291 66 I C 0.276 176.380 176.117 -0.022 0.000 1.018 66 I CA -0.188 61.079 61.300 -0.054 0.000 1.260 66 I CB 1.268 39.119 38.000 -0.250 0.000 1.390 66 I HN 0.598 nan 8.210 nan 0.000 0.475 67 A N 4.234 127.063 122.820 0.014 0.000 2.355 67 A HA 0.396 4.773 4.320 0.095 0.000 0.324 67 A C 0.262 177.884 177.584 0.063 0.000 1.117 67 A CA -0.486 51.565 52.037 0.023 0.000 0.785 67 A CB 0.964 19.973 19.000 0.015 0.000 1.254 67 A HN 0.788 nan 8.150 nan 0.000 0.453 68 H N 0.858 119.891 119.070 -0.061 0.000 2.372 68 H HA 0.049 4.662 4.556 0.095 0.000 0.301 68 H C 0.220 175.570 175.328 0.036 0.000 1.065 68 H CA 1.874 57.901 56.048 -0.035 0.000 1.364 68 H CB -0.153 29.521 29.762 -0.145 0.000 1.406 68 H HN 0.779 nan 8.280 nan 0.000 0.521 69 H N 0.941 119.958 119.070 -0.087 0.000 2.604 69 H HA 0.232 4.845 4.556 0.095 0.000 0.306 69 H C -2.212 173.006 175.328 -0.182 0.000 1.075 69 H CA -2.656 53.222 56.048 -0.284 0.000 1.357 69 H CB 1.064 30.709 29.762 -0.196 0.000 1.426 69 H HN 0.304 nan 8.280 nan 0.000 0.470 70 P HA -0.119 nan 4.420 nan 0.000 0.263 70 P C 0.597 177.930 177.300 0.054 0.000 1.195 70 P CA -0.003 63.097 63.100 -0.001 0.000 0.762 70 P CB 0.670 32.402 31.700 0.052 0.000 0.799 71 L N 5.287 126.543 121.223 0.055 0.000 2.083 71 L HA 0.005 4.402 4.340 0.095 0.000 0.209 71 L C 0.687 177.673 176.870 0.193 0.000 1.083 71 L CA 1.709 56.614 54.840 0.109 0.000 0.752 71 L CB -0.306 41.785 42.059 0.054 0.000 0.899 71 L HN 0.300 nan 8.230 nan 0.000 0.433 72 I N -0.530 120.115 120.570 0.125 0.000 2.330 72 I HA 0.084 4.311 4.170 0.095 0.000 0.286 72 I C 0.142 176.317 176.117 0.096 0.000 1.025 72 I CA -0.196 61.188 61.300 0.140 0.000 1.197 72 I CB 1.095 39.135 38.000 0.067 0.000 1.358 72 I HN 0.083 nan 8.210 nan 0.000 0.467 73 F N 5.257 125.187 119.950 -0.033 0.000 2.479 73 F HA 0.274 4.857 4.527 0.094 0.000 0.280 73 F C 1.126 176.896 175.800 -0.050 0.000 0.982 73 F CA 0.051 58.014 58.000 -0.063 0.000 1.276 73 F CB 0.542 39.479 39.000 -0.105 0.000 1.137 73 F HN 0.313 nan 8.300 nan 0.000 0.660 74 N N 3.833 122.652 118.700 0.198 0.000 2.470 74 N HA 0.159 4.956 4.740 0.095 0.000 0.268 74 N C -2.473 173.051 175.510 0.023 0.000 1.136 74 N CA -1.004 52.096 53.050 0.082 0.000 0.961 74 N CB 0.304 38.818 38.487 0.046 0.000 1.067 74 N HN 0.083 nan 8.380 nan 0.000 0.468 75 P HA 0.051 nan 4.420 nan 0.000 0.269 75 P C -0.206 177.100 177.300 0.010 0.000 1.209 75 P CA 0.027 63.121 63.100 -0.009 0.000 0.776 75 P CB 0.848 32.532 31.700 -0.026 0.000 0.876 76 L N 3.018 124.253 121.223 0.020 0.000 2.313 76 L HA 0.199 4.596 4.340 0.095 0.000 0.282 76 L C 1.609 178.472 176.870 -0.011 0.000 1.092 76 L CA -0.164 54.691 54.840 0.024 0.000 0.831 76 L CB 0.267 42.346 42.059 0.034 0.000 1.159 76 L HN 0.354 nan 8.230 nan 0.000 0.442 77 K N 2.555 122.940 120.400 -0.024 0.000 2.400 77 K HA 0.315 4.692 4.320 0.095 0.000 0.194 77 K C 0.349 176.902 176.600 -0.077 0.000 1.033 77 K CA 0.276 56.541 56.287 -0.036 0.000 1.021 77 K CB 0.454 32.939 32.500 -0.024 0.000 0.808 77 K HN 0.747 nan 8.250 nan 0.000 0.505 78 A N 0.867 123.607 122.820 -0.134 0.000 2.586 78 A HA 0.554 4.931 4.320 0.095 0.000 0.291 78 A C -1.639 175.785 177.584 -0.268 0.000 1.062 78 A CA -0.811 51.068 52.037 -0.263 0.000 0.666 78 A CB 1.003 19.671 19.000 -0.554 0.000 1.281 78 A HN 0.099 nan 8.150 nan 0.000 0.421 79 I N 1.774 122.192 120.570 -0.254 0.000 2.495 79 I HA 0.262 4.489 4.170 0.095 0.000 0.277 79 I C -0.838 175.237 176.117 -0.070 0.000 1.045 79 I CA -0.152 61.064 61.300 -0.139 0.000 1.135 79 I CB 1.006 38.958 38.000 -0.079 0.000 1.241 79 I HN 0.691 nan 8.210 nan 0.000 0.469 80 H N 4.001 123.084 119.070 0.023 0.000 2.908 80 H HA 0.090 4.703 4.556 0.095 0.000 0.269 80 H C 1.440 176.771 175.328 0.006 0.000 1.303 80 H CA -0.388 55.671 56.048 0.018 0.000 1.341 80 H CB 0.915 30.697 29.762 0.032 0.000 1.519 80 H HN 0.616 nan 8.280 nan 0.000 0.505 81 T N -1.224 113.397 114.554 0.112 0.000 3.155 81 T HA -0.162 4.245 4.350 0.095 0.000 0.264 81 T C 1.298 176.020 174.700 0.037 0.000 1.160 81 T CA 1.115 63.241 62.100 0.044 0.000 1.075 81 T CB 0.044 68.925 68.868 0.022 0.000 0.921 81 T HN 0.440 nan 8.240 nan 0.000 0.533 82 D N 0.463 120.893 120.400 0.051 0.000 2.360 82 D HA 0.178 4.875 4.640 0.095 0.000 0.210 82 D C 0.495 176.813 176.300 0.031 0.000 1.047 82 D CA 0.206 54.219 54.000 0.022 0.000 0.854 82 D CB 0.276 41.072 40.800 -0.007 0.000 0.936 82 D HN 0.442 nan 8.370 nan 0.000 0.514 83 K N -0.652 119.788 120.400 0.067 0.000 2.185 83 K HA 0.621 4.998 4.320 0.095 0.000 0.240 83 K C 0.700 177.343 176.600 0.072 0.000 0.983 83 K CA -0.409 55.923 56.287 0.075 0.000 0.873 83 K CB 1.730 34.304 32.500 0.124 0.000 1.118 83 K HN -0.161 nan 8.250 nan 0.000 0.441 84 A N 0.851 123.714 122.820 0.072 0.000 1.933 84 A HA -0.197 4.180 4.320 0.095 0.000 0.218 84 A C 1.942 179.579 177.584 0.089 0.000 1.175 84 A CA 1.441 53.515 52.037 0.061 0.000 0.628 84 A CB -0.630 18.400 19.000 0.049 0.000 0.814 84 A HN 0.818 nan 8.150 nan 0.000 0.444 85 Y N 0.716 121.016 120.300 -0.001 0.000 2.163 85 Y HA 0.005 4.612 4.550 0.095 0.000 0.288 85 Y C 2.440 178.337 175.900 -0.004 0.000 1.136 85 Y CA 1.354 59.449 58.100 -0.007 0.000 1.147 85 Y CB -0.779 37.676 38.460 -0.008 0.000 0.987 85 Y HN 0.219 nan 8.280 nan 0.000 0.509 86 G N 0.056 108.838 108.800 -0.030 0.000 2.443 86 G HA2 -0.209 3.808 3.960 0.095 0.000 0.219 86 G HA3 -0.209 3.808 3.960 0.095 0.000 0.219 86 G C 1.690 176.527 174.900 -0.104 0.000 1.131 86 G CA 0.665 45.705 45.100 -0.101 0.000 0.775 86 G HN 0.354 nan 8.290 nan 0.000 0.547 87 K N -0.113 120.252 120.400 -0.058 0.000 2.097 87 K HA 0.042 4.419 4.320 0.095 0.000 0.205 87 K C 2.391 178.938 176.600 -0.088 0.000 1.050 87 K CA 0.746 57.001 56.287 -0.053 0.000 0.938 87 K CB -0.201 32.285 32.500 -0.023 0.000 0.718 87 K HN 0.345 nan 8.250 nan 0.000 0.442 88 I N 1.107 121.601 120.570 -0.127 0.000 2.113 88 I HA -0.315 3.912 4.170 0.095 0.000 0.238 88 I C 2.307 178.320 176.117 -0.173 0.000 1.070 88 I CA 1.381 62.596 61.300 -0.141 0.000 1.332 88 I CB -0.378 37.528 38.000 -0.158 0.000 1.044 88 I HN 0.076 nan 8.210 nan 0.000 0.402 89 I N 0.593 121.000 120.570 -0.272 0.000 2.118 89 I HA -0.358 3.869 4.170 0.095 0.000 0.241 89 I C 2.686 178.724 176.117 -0.132 0.000 1.070 89 I CA 1.757 62.922 61.300 -0.224 0.000 1.327 89 I CB -0.489 37.340 38.000 -0.285 0.000 1.034 89 I HN 0.316 nan 8.210 nan 0.000 0.405 90 E N 1.243 121.376 120.200 -0.111 0.000 2.070 90 E HA -0.338 4.069 4.350 0.095 0.000 0.197 90 E C 2.222 178.787 176.600 -0.059 0.000 1.004 90 E CA 1.834 58.192 56.400 -0.069 0.000 0.805 90 E CB -0.041 29.628 29.700 -0.051 0.000 0.744 90 E HN 0.336 nan 8.360 nan 0.000 0.451 91 K N -0.126 120.236 120.400 -0.064 0.000 2.057 91 K HA -0.156 4.221 4.320 0.095 0.000 0.207 91 K C 2.189 178.759 176.600 -0.050 0.000 1.049 91 K CA 1.633 57.889 56.287 -0.052 0.000 0.931 91 K CB -0.181 32.288 32.500 -0.051 0.000 0.714 91 K HN 0.249 nan 8.250 nan 0.000 0.440 92 C N 0.828 120.092 119.300 -0.061 0.000 2.432 92 C HA -0.104 4.413 4.460 0.095 0.000 0.277 92 C C 2.505 177.469 174.990 -0.044 0.000 1.249 92 C CA 0.273 59.259 59.018 -0.053 0.000 1.725 92 C CB -0.750 26.953 27.740 -0.061 0.000 2.028 92 C HN 0.496 nan 8.230 nan 0.000 0.477 93 I N 1.264 121.805 120.570 -0.048 0.000 2.127 93 I HA -0.189 4.038 4.170 0.095 0.000 0.241 93 I C 2.425 178.524 176.117 -0.030 0.000 1.075 93 I CA 1.792 63.070 61.300 -0.038 0.000 1.334 93 I CB -1.333 36.643 38.000 -0.040 0.000 1.040 93 I HN 0.452 nan 8.210 nan 0.000 0.405 94 K N 0.592 120.974 120.400 -0.031 0.000 2.209 94 K HA -0.150 4.227 4.320 0.095 0.000 0.204 94 K C 1.089 177.675 176.600 -0.022 0.000 1.048 94 K CA 1.296 57.568 56.287 -0.024 0.000 0.940 94 K CB -0.174 32.312 32.500 -0.024 0.000 0.729 94 K HN 0.405 nan 8.250 nan 0.000 0.451 95 N N 0.502 119.187 118.700 -0.025 0.000 2.203 95 N HA -0.002 4.795 4.740 0.095 0.000 0.207 95 N C -1.082 174.416 175.510 -0.021 0.000 1.130 95 N CA 0.012 53.048 53.050 -0.023 0.000 0.861 95 N CB 0.772 39.243 38.487 -0.027 0.000 1.005 95 N HN -0.023 nan 8.380 nan 0.000 0.507 96 D N 0.708 121.095 120.400 -0.021 0.000 2.699 96 D HA -0.152 4.545 4.640 0.095 0.000 0.239 96 D C -0.721 175.568 176.300 -0.020 0.000 1.136 96 D CA 0.711 54.700 54.000 -0.019 0.000 0.668 96 D CB -0.817 39.974 40.800 -0.014 0.000 1.060 96 D HN 0.280 nan 8.370 nan 0.000 0.429 97 I N 0.187 120.742 120.570 -0.024 0.000 2.331 97 I HA 0.494 4.721 4.170 0.095 0.000 0.292 97 I C 1.055 177.158 176.117 -0.023 0.000 0.998 97 I CA -0.860 60.425 61.300 -0.024 0.000 1.267 97 I CB 1.185 39.167 38.000 -0.028 0.000 1.386 97 I HN 0.014 nan 8.210 nan 0.000 0.476 98 A N 7.854 130.662 122.820 -0.020 0.000 2.301 98 A HA 0.728 5.105 4.320 0.095 0.000 0.312 98 A C -0.368 177.217 177.584 0.002 0.000 1.182 98 A CA -0.466 51.563 52.037 -0.012 0.000 0.826 98 A CB 0.713 19.701 19.000 -0.020 0.000 1.134 98 A HN 0.528 nan 8.150 nan 0.000 0.501 99 I N 2.255 122.833 120.570 0.012 0.000 2.378 99 I HA 0.270 4.497 4.170 0.095 0.000 0.291 99 I C -0.909 175.246 176.117 0.063 0.000 0.992 99 I CA -0.346 60.967 61.300 0.021 0.000 1.154 99 I CB 1.012 39.008 38.000 -0.007 0.000 1.315 99 I HN 0.728 nan 8.210 nan 0.000 0.448 100 Y N 5.591 125.845 120.300 -0.077 0.000 2.376 100 Y HA 0.731 5.338 4.550 0.094 0.000 0.340 100 Y C -0.362 175.485 175.900 -0.089 0.000 0.965 100 Y CA -0.819 57.228 58.100 -0.088 0.000 1.078 100 Y CB 1.789 40.169 38.460 -0.133 0.000 1.193 100 Y HN 0.656 nan 8.280 nan 0.000 0.452 101 A N 4.306 126.838 122.820 -0.481 0.000 2.301 101 A HA 0.820 5.197 4.320 0.095 0.000 0.312 101 A C -0.851 176.523 177.584 -0.349 0.000 1.182 101 A CA -0.157 51.702 52.037 -0.297 0.000 0.826 101 A CB 0.206 19.092 19.000 -0.189 0.000 1.134 101 A HN 1.235 nan 8.150 nan 0.000 0.501 102 A N 2.149 124.950 122.820 -0.031 0.000 2.815 102 A HA 0.517 4.894 4.320 0.095 0.000 0.318 102 A C 0.127 177.860 177.584 0.248 0.000 1.186 102 A CA -0.313 51.822 52.037 0.164 0.000 0.754 102 A CB -0.227 18.948 19.000 0.291 0.000 1.151 102 A HN 1.091 nan 8.150 nan 0.000 0.452 103 H N 1.497 120.593 119.070 0.043 0.000 2.560 103 H HA -0.013 4.601 4.556 0.096 0.000 0.324 103 H C 2.168 177.542 175.328 0.078 0.000 1.329 103 H CA 1.408 57.424 56.048 -0.055 0.000 2.007 103 H CB 0.496 30.227 29.762 -0.051 0.000 1.551 103 H HN 0.581 nan 8.280 nan 0.000 0.623 104 T N -0.727 113.700 114.554 -0.213 0.000 3.007 104 T HA -0.149 4.258 4.350 0.095 0.000 0.270 104 T C 1.358 176.058 174.700 0.001 0.000 1.107 104 T CA 1.364 63.364 62.100 -0.167 0.000 1.118 104 T CB -0.844 67.920 68.868 -0.174 0.000 0.889 104 T HN 0.631 nan 8.240 nan 0.000 0.506 105 N N 1.300 120.030 118.700 0.050 0.000 2.188 105 N HA -0.071 4.726 4.740 0.095 0.000 0.184 105 N C 1.613 177.215 175.510 0.153 0.000 1.018 105 N CA 0.826 53.921 53.050 0.075 0.000 0.858 105 N CB -0.568 37.973 38.487 0.090 0.000 0.989 105 N HN 0.239 nan 8.380 nan 0.000 0.426 106 V N 1.471 121.451 119.914 0.111 0.000 2.667 106 V HA -0.161 4.016 4.120 0.095 0.000 0.252 106 V C 1.644 177.780 176.094 0.070 0.000 1.065 106 V CA 1.541 63.814 62.300 -0.044 0.000 1.083 106 V CB -0.472 31.248 31.823 -0.172 0.000 0.692 106 V HN 0.354 nan 8.190 nan 0.000 0.468 107 D N -0.052 120.424 120.400 0.127 0.000 2.183 107 D HA -0.074 4.623 4.640 0.095 0.000 0.203 107 D C 2.104 178.437 176.300 0.055 0.000 0.969 107 D CA 1.112 55.161 54.000 0.080 0.000 0.842 107 D CB 0.265 41.103 40.800 0.064 0.000 0.957 107 D HN 0.374 nan 8.370 nan 0.000 0.484 108 V N 1.464 121.412 119.914 0.057 0.000 2.535 108 V HA 0.041 4.218 4.120 0.095 0.000 0.246 108 V C 1.321 177.443 176.094 0.046 0.000 1.045 108 V CA 0.498 62.819 62.300 0.036 0.000 1.058 108 V CB -0.413 31.416 31.823 0.010 0.000 0.689 108 V HN 0.092 nan 8.190 nan 0.000 0.461 109 A N 0.454 123.323 122.820 0.081 0.000 2.466 109 A HA 0.190 4.567 4.320 0.095 0.000 0.238 109 A C 0.424 178.020 177.584 0.020 0.000 1.074 109 A CA -0.040 52.014 52.037 0.029 0.000 0.774 109 A CB -0.090 18.921 19.000 0.018 0.000 1.015 109 A HN 0.460 nan 8.150 nan 0.000 0.498 110 K N 0.194 120.569 120.400 -0.040 0.000 2.436 110 K HA 0.342 4.719 4.320 0.095 0.000 0.275 110 K C 1.237 177.802 176.600 -0.059 0.000 0.999 110 K CA 1.197 57.464 56.287 -0.033 0.000 0.980 110 K CB 0.250 32.726 32.500 -0.040 0.000 0.919 110 K HN 1.400 nan 8.250 nan 0.000 0.484 111 G N 1.693 110.490 108.800 -0.006 0.000 2.179 111 G HA2 -0.253 3.764 3.960 0.095 0.000 0.260 111 G HA3 -0.253 3.764 3.960 0.095 0.000 0.260 111 G C 0.550 175.517 174.900 0.111 0.000 0.977 111 G CA 0.024 45.133 45.100 0.016 0.000 0.641 111 G HN 0.868 nan 8.290 nan 0.000 0.533 112 G N -0.737 108.158 108.800 0.159 0.000 2.494 112 G HA2 0.507 4.524 3.960 0.095 0.000 0.270 112 G HA3 0.507 4.524 3.960 0.095 0.000 0.270 112 G C 1.395 176.333 174.900 0.063 0.000 1.423 112 G CA 0.608 45.835 45.100 0.210 0.000 1.055 112 G HN 0.732 nan 8.290 nan 0.000 0.536 113 V N 0.873 120.780 119.914 -0.011 0.000 2.278 113 V HA -0.253 3.924 4.120 0.095 0.000 0.251 113 V C 2.700 178.787 176.094 -0.012 0.000 1.062 113 V CA 2.211 64.476 62.300 -0.058 0.000 1.038 113 V CB -0.496 31.262 31.823 -0.108 0.000 0.646 113 V HN 0.603 nan 8.190 nan 0.000 0.447 114 N N -0.310 118.395 118.700 0.008 0.000 2.270 114 N HA -0.125 4.672 4.740 0.095 0.000 0.181 114 N C 1.556 177.079 175.510 0.022 0.000 1.016 114 N CA 1.342 54.401 53.050 0.015 0.000 0.870 114 N CB -0.330 38.165 38.487 0.013 0.000 0.979 114 N HN 0.504 nan 8.380 nan 0.000 0.431 115 D N 1.290 121.706 120.400 0.028 0.000 2.097 115 D HA -0.053 4.644 4.640 0.095 0.000 0.195 115 D C 2.244 178.561 176.300 0.028 0.000 0.989 115 D CA 0.473 54.491 54.000 0.029 0.000 0.827 115 D CB -0.204 40.615 40.800 0.031 0.000 0.966 115 D HN 0.198 nan 8.370 nan 0.000 0.456 116 L N 0.364 121.602 121.223 0.025 0.000 2.012 116 L HA -0.174 4.223 4.340 0.095 0.000 0.210 116 L C 2.647 179.527 176.870 0.016 0.000 1.073 116 L CA 0.819 55.671 54.840 0.019 0.000 0.748 116 L CB -0.431 41.634 42.059 0.010 0.000 0.891 116 L HN 0.035 nan 8.230 nan 0.000 0.431 117 L N -0.600 120.631 121.223 0.013 0.000 2.083 117 L HA -0.197 4.200 4.340 0.095 0.000 0.209 117 L C 2.854 179.745 176.870 0.035 0.000 1.083 117 L CA 1.108 55.957 54.840 0.015 0.000 0.752 117 L CB -0.705 41.361 42.059 0.012 0.000 0.899 117 L HN 0.259 nan 8.230 nan 0.000 0.433 118 A N -0.070 122.775 122.820 0.041 0.000 1.898 118 A HA -0.219 4.158 4.320 0.095 0.000 0.216 118 A C 2.134 179.755 177.584 0.062 0.000 1.181 118 A CA 1.669 53.740 52.037 0.056 0.000 0.620 118 A CB -0.397 18.630 19.000 0.045 0.000 0.819 118 A HN 0.366 nan 8.150 nan 0.000 0.442 119 E N -0.145 120.084 120.200 0.048 0.000 2.110 119 E HA -0.063 4.344 4.350 0.095 0.000 0.193 119 E C 2.202 178.833 176.600 0.051 0.000 0.988 119 E CA 1.242 57.671 56.400 0.048 0.000 0.804 119 E CB -0.310 29.411 29.700 0.037 0.000 0.745 119 E HN 0.604 nan 8.360 nan 0.000 0.458 120 A N 0.352 123.194 122.820 0.036 0.000 1.969 120 A HA -0.114 4.263 4.320 0.095 0.000 0.218 120 A C 2.027 179.626 177.584 0.025 0.000 1.169 120 A CA 0.949 52.996 52.037 0.017 0.000 0.635 120 A CB -0.428 18.567 19.000 -0.009 0.000 0.810 120 A HN 0.191 nan 8.150 nan 0.000 0.445 121 L N -1.338 119.928 121.223 0.073 0.000 2.478 121 L HA 0.137 4.534 4.340 0.095 0.000 0.223 121 L C 1.666 178.727 176.870 0.319 0.000 1.140 121 L CA 0.586 55.535 54.840 0.182 0.000 0.842 121 L CB -0.264 41.929 42.059 0.223 0.000 0.953 121 L HN 0.585 nan 8.230 nan 0.000 0.452 122 G N 0.551 109.465 108.800 0.190 0.000 2.137 122 G HA2 -0.254 3.763 3.960 0.095 0.000 0.237 122 G HA3 -0.254 3.763 3.960 0.095 0.000 0.237 122 G C 0.167 175.143 174.900 0.126 0.000 1.002 122 G CA -0.338 44.856 45.100 0.156 0.000 0.702 122 G HN 0.205 nan 8.290 nan 0.000 0.515 123 L N 0.495 121.788 121.223 0.118 0.000 2.416 123 L HA 0.342 4.739 4.340 0.095 0.000 0.272 123 L C 0.705 177.629 176.870 0.090 0.000 1.161 123 L CA -0.270 54.627 54.840 0.095 0.000 0.845 123 L CB 0.564 42.663 42.059 0.067 0.000 1.119 123 L HN 0.176 nan 8.230 nan 0.000 0.464 124 Q N 2.442 122.314 119.800 0.120 0.000 2.215 124 Q HA 0.253 4.650 4.340 0.095 0.000 0.256 124 Q C -0.151 175.964 176.000 0.191 0.000 0.972 124 Q CA -0.819 55.064 55.803 0.133 0.000 0.889 124 Q CB 1.193 30.012 28.738 0.134 0.000 1.281 124 Q HN 0.497 nan 8.270 nan 0.000 0.456 125 N N 1.012 119.802 118.700 0.151 0.000 2.688 125 N HA -0.141 4.656 4.740 0.095 0.000 0.258 125 N C -0.527 175.072 175.510 0.148 0.000 1.016 125 N CA 1.270 54.423 53.050 0.171 0.000 0.747 125 N CB -1.259 37.372 38.487 0.241 0.000 0.895 125 N HN 0.793 nan 8.380 nan 0.000 0.543 126 T N -1.971 112.627 114.554 0.074 0.000 2.910 126 T HA 0.497 4.904 4.350 0.095 0.000 0.293 126 T C 0.228 174.943 174.700 0.024 0.000 1.015 126 T CA -0.424 61.689 62.100 0.021 0.000 1.094 126 T CB 2.355 71.234 68.868 0.017 0.000 0.968 126 T HN 0.065 nan 8.240 nan 0.000 0.521 127 E N 1.189 121.389 120.200 -0.000 0.000 2.392 127 E HA 0.408 4.815 4.350 0.095 0.000 0.269 127 E C -0.554 176.047 176.600 0.001 0.000 0.924 127 E CA -0.988 55.419 56.400 0.011 0.000 0.784 127 E CB 2.255 31.965 29.700 0.017 0.000 1.292 127 E HN 0.540 nan 8.360 nan 0.000 0.447 128 V N 2.518 122.439 119.914 0.011 0.000 2.599 128 V HA -0.103 4.074 4.120 0.095 0.000 0.300 128 V C 1.586 177.677 176.094 -0.006 0.000 1.034 128 V CA 0.432 62.735 62.300 0.005 0.000 1.115 128 V CB 0.229 32.063 31.823 0.019 0.000 0.934 128 V HN 0.607 nan 8.190 nan 0.000 0.485 129 L N 5.622 126.828 121.223 -0.028 0.000 2.049 129 L HA 0.302 4.699 4.340 0.095 0.000 0.203 129 L C 1.352 178.196 176.870 -0.044 0.000 1.074 129 L CA 1.927 56.741 54.840 -0.042 0.000 0.749 129 L CB -0.107 41.912 42.059 -0.066 0.000 0.907 129 L HN 0.735 nan 8.230 nan 0.000 0.439 130 A N 0.115 122.882 122.820 -0.089 0.000 2.664 130 A HA 0.605 4.982 4.320 0.095 0.000 0.338 130 A C -2.494 175.081 177.584 -0.015 0.000 1.280 130 A CA -1.440 50.558 52.037 -0.065 0.000 0.809 130 A CB -0.364 18.499 19.000 -0.228 0.000 1.114 130 A HN 0.097 nan 8.150 nan 0.000 0.479 131 P HA -0.010 nan 4.420 nan 0.000 0.261 131 P C 1.002 178.340 177.300 0.063 0.000 1.165 131 P CA 1.083 64.208 63.100 0.041 0.000 0.759 131 P CB 0.746 32.468 31.700 0.037 0.000 0.772 132 T N -0.142 114.468 114.554 0.094 0.000 3.009 132 T HA 0.186 4.593 4.350 0.095 0.000 0.267 132 T C -0.461 174.363 174.700 0.207 0.000 0.942 132 T CA -0.144 62.031 62.100 0.125 0.000 0.883 132 T CB -0.100 68.836 68.868 0.112 0.000 1.192 132 T HN 0.334 nan 8.240 nan 0.000 0.524 133 Y N 1.114 121.439 120.300 0.043 0.000 2.390 133 Y HA 0.648 5.253 4.550 0.093 0.000 0.324 133 Y C -1.864 174.066 175.900 0.049 0.000 1.151 133 Y CA -1.311 56.823 58.100 0.056 0.000 1.053 133 Y CB 1.273 39.778 38.460 0.076 0.000 1.277 133 Y HN 0.329 nan 8.280 nan 0.000 0.432 134 A N 5.460 127.916 122.820 -0.606 0.000 2.343 134 A HA 0.520 4.897 4.320 0.095 0.000 0.316 134 A C -0.925 176.153 177.584 -0.843 0.000 1.104 134 A CA -0.806 50.900 52.037 -0.552 0.000 0.768 134 A CB 1.131 19.989 19.000 -0.238 0.000 1.213 134 A HN 0.802 nan 8.150 nan 0.000 0.456 135 E N 2.013 121.822 120.200 -0.653 0.000 2.360 135 E HA 0.196 4.603 4.350 0.095 0.000 0.269 135 E C -0.123 176.366 176.600 -0.185 0.000 1.022 135 E CA -0.178 56.001 56.400 -0.369 0.000 0.887 135 E CB 0.541 30.206 29.700 -0.059 0.000 0.990 135 E HN 0.716 nan 8.360 nan 0.000 0.426 136 E N 4.588 124.721 120.200 -0.111 0.000 2.266 136 E HA 0.282 4.689 4.350 0.095 0.000 0.277 136 E C -0.379 176.210 176.600 -0.019 0.000 1.018 136 E CA -0.793 55.572 56.400 -0.059 0.000 0.840 136 E CB 1.151 30.825 29.700 -0.043 0.000 1.082 136 E HN 0.315 nan 8.360 nan 0.000 0.395 137 M N 1.943 121.537 119.600 -0.010 0.000 2.367 137 M HA 0.413 4.950 4.480 0.095 0.000 0.339 137 M C -0.540 175.774 176.300 0.023 0.000 1.177 137 M CA -0.754 54.550 55.300 0.007 0.000 1.068 137 M CB 1.053 33.655 32.600 0.004 0.000 1.602 137 M HN 0.458 nan 8.290 nan 0.000 0.457 138 K N 0.992 121.413 120.400 0.035 0.000 2.426 138 K HA 0.516 4.893 4.320 0.095 0.000 0.251 138 K C -1.051 175.589 176.600 0.067 0.000 0.941 138 K CA -0.708 55.617 56.287 0.063 0.000 0.808 138 K CB 2.162 34.702 32.500 0.068 0.000 1.265 138 K HN 0.312 nan 8.250 nan 0.000 0.432 139 K N 1.198 121.659 120.400 0.102 0.000 2.213 139 K HA 0.472 4.849 4.320 0.095 0.000 0.270 139 K C -1.224 175.473 176.600 0.161 0.000 1.002 139 K CA -0.541 55.795 56.287 0.082 0.000 0.868 139 K CB 1.099 33.604 32.500 0.008 0.000 1.093 139 K HN 0.333 nan 8.250 nan 0.000 0.454 140 V N 4.963 124.943 119.914 0.109 0.000 2.435 140 V HA 0.442 4.619 4.120 0.095 0.000 0.290 140 V C -0.756 175.398 176.094 0.099 0.000 1.030 140 V CA -0.887 61.491 62.300 0.130 0.000 0.881 140 V CB 1.722 33.586 31.823 0.069 0.000 0.983 140 V HN 0.502 nan 8.190 nan 0.000 0.445 141 V N 5.696 125.691 119.914 0.135 0.000 2.407 141 V HA 0.509 4.686 4.120 0.095 0.000 0.291 141 V C -0.328 175.699 176.094 -0.112 0.000 1.018 141 V CA -0.553 61.746 62.300 -0.002 0.000 0.842 141 V CB 1.824 33.692 31.823 0.077 0.000 0.996 141 V HN 0.613 nan 8.190 nan 0.000 0.426 142 V N 6.124 125.899 119.914 -0.231 0.000 2.715 142 V HA 0.688 4.865 4.120 0.095 0.000 0.310 142 V C -1.276 174.584 176.094 -0.389 0.000 1.054 142 V CA -0.548 61.642 62.300 -0.182 0.000 0.928 142 V CB 2.045 33.853 31.823 -0.024 0.000 1.007 142 V HN 0.655 nan 8.190 nan 0.000 0.437 143 F N 5.296 125.313 119.950 0.113 0.000 2.388 143 F HA 0.683 5.267 4.527 0.096 0.000 0.358 143 F C 0.022 175.927 175.800 0.174 0.000 1.122 143 F CA -0.636 57.433 58.000 0.115 0.000 1.056 143 F CB 1.781 40.845 39.000 0.106 0.000 1.155 143 F HN 0.225 nan 8.300 nan 0.000 0.461 144 V N 4.580 124.629 119.914 0.225 0.000 2.604 144 V HA 0.453 4.630 4.120 0.095 0.000 0.305 144 V C -2.270 173.816 176.094 -0.013 0.000 1.043 144 V CA -2.490 59.848 62.300 0.062 0.000 0.888 144 V CB 2.066 33.881 31.823 -0.014 0.000 0.995 144 V HN 0.437 nan 8.190 nan 0.000 0.429 145 P HA 0.064 nan 4.420 nan 0.000 0.268 145 P C 1.146 178.451 177.300 0.007 0.000 1.208 145 P CA 0.102 63.187 63.100 -0.026 0.000 0.777 145 P CB 0.610 32.283 31.700 -0.044 0.000 0.875 146 V N 1.802 121.731 119.914 0.026 0.000 2.317 146 V HA -0.309 3.868 4.120 0.095 0.000 0.251 146 V C 2.392 178.474 176.094 -0.021 0.000 1.065 146 V CA 2.838 65.142 62.300 0.005 0.000 1.049 146 V CB -2.100 29.729 31.823 0.010 0.000 0.651 146 V HN 0.768 nan 8.190 nan 0.000 0.450 147 T N -1.978 112.564 114.554 -0.019 0.000 2.849 147 T HA -0.255 4.152 4.350 0.095 0.000 0.270 147 T C 1.322 175.832 174.700 -0.317 0.000 1.066 147 T CA 2.157 64.176 62.100 -0.135 0.000 1.130 147 T CB -0.424 68.367 68.868 -0.128 0.000 0.864 147 T HN 0.693 nan 8.240 nan 0.000 0.481 148 H N -0.702 118.303 119.070 -0.109 0.000 3.078 148 H HA 0.723 5.336 4.556 0.095 0.000 0.263 148 H C 2.071 177.333 175.328 -0.111 0.000 1.177 148 H CA -0.045 55.930 56.048 -0.122 0.000 1.128 148 H CB 0.090 29.739 29.762 -0.188 0.000 1.623 148 H HN 0.406 nan 8.280 nan 0.000 0.592 149 A N 1.059 123.878 122.820 -0.001 0.000 1.892 149 A HA -0.281 4.096 4.320 0.095 0.000 0.218 149 A C 2.175 179.748 177.584 -0.019 0.000 1.188 149 A CA 2.275 54.302 52.037 -0.017 0.000 0.631 149 A CB -0.217 18.767 19.000 -0.027 0.000 0.822 149 A HN 0.406 nan 8.150 nan 0.000 0.447 150 E N 0.231 120.413 120.200 -0.029 0.000 2.077 150 E HA -0.224 4.183 4.350 0.095 0.000 0.193 150 E C 1.936 178.529 176.600 -0.011 0.000 0.989 150 E CA 1.883 58.266 56.400 -0.028 0.000 0.800 150 E CB -0.333 29.342 29.700 -0.041 0.000 0.746 150 E HN 0.731 nan 8.360 nan 0.000 0.452 151 E N -0.466 119.731 120.200 -0.004 0.000 2.047 151 E HA -0.142 4.265 4.350 0.095 0.000 0.191 151 E C 2.066 178.679 176.600 0.021 0.000 0.987 151 E CA 1.474 57.882 56.400 0.013 0.000 0.799 151 E CB -0.020 29.700 29.700 0.033 0.000 0.752 151 E HN 0.205 nan 8.360 nan 0.000 0.449 152 V N 1.449 121.375 119.914 0.020 0.000 2.324 152 V HA -0.297 3.880 4.120 0.095 0.000 0.250 152 V C 2.490 178.597 176.094 0.021 0.000 1.060 152 V CA 2.258 64.571 62.300 0.022 0.000 1.042 152 V CB -0.599 31.241 31.823 0.028 0.000 0.650 152 V HN 0.285 nan 8.190 nan 0.000 0.450 153 R N -0.050 120.461 120.500 0.017 0.000 2.081 153 R HA -0.199 4.198 4.340 0.095 0.000 0.235 153 R C 2.458 178.795 176.300 0.061 0.000 1.131 153 R CA 1.772 57.889 56.100 0.028 0.000 0.960 153 R CB -0.393 29.916 30.300 0.016 0.000 0.856 153 R HN 0.492 nan 8.270 nan 0.000 0.436 154 K N 0.843 121.277 120.400 0.057 0.000 2.026 154 K HA -0.141 4.236 4.320 0.095 0.000 0.208 154 K C 2.129 178.782 176.600 0.087 0.000 1.048 154 K CA 1.445 57.785 56.287 0.088 0.000 0.929 154 K CB -0.149 32.380 32.500 0.047 0.000 0.713 154 K HN 0.151 nan 8.250 nan 0.000 0.439 155 A N 1.674 124.523 122.820 0.048 0.000 1.873 155 A HA -0.197 4.180 4.320 0.095 0.000 0.218 155 A C 2.200 179.794 177.584 0.017 0.000 1.193 155 A CA 1.786 53.841 52.037 0.030 0.000 0.629 155 A CB -0.835 18.177 19.000 0.019 0.000 0.826 155 A HN 0.359 nan 8.150 nan 0.000 0.447 156 L N -0.962 120.268 121.223 0.013 0.000 2.017 156 L HA -0.132 4.265 4.340 0.095 0.000 0.208 156 L C 2.844 179.697 176.870 -0.028 0.000 1.073 156 L CA 1.229 56.063 54.840 -0.009 0.000 0.745 156 L CB -0.859 41.197 42.059 -0.005 0.000 0.894 156 L HN 0.512 nan 8.230 nan 0.000 0.432 157 G N -0.905 107.893 108.800 -0.003 0.000 2.443 157 G HA2 -0.220 3.797 3.960 0.095 0.000 0.219 157 G HA3 -0.220 3.797 3.960 0.095 0.000 0.219 157 G C 1.076 175.797 174.900 -0.299 0.000 1.131 157 G CA 0.570 45.586 45.100 -0.141 0.000 0.775 157 G HN 0.281 nan 8.290 nan 0.000 0.547 158 D N 0.690 121.078 120.400 -0.019 0.000 2.264 158 D HA 0.059 4.756 4.640 0.095 0.000 0.208 158 D C 2.363 178.640 176.300 -0.039 0.000 0.966 158 D CA 0.944 54.960 54.000 0.027 0.000 0.864 158 D CB -0.029 40.815 40.800 0.073 0.000 0.933 158 D HN 0.324 nan 8.370 nan 0.000 0.499 159 A N -0.772 122.013 122.820 -0.058 0.000 2.415 159 A HA 0.518 4.895 4.320 0.095 0.000 0.248 159 A C 1.614 179.151 177.584 -0.077 0.000 1.299 159 A CA 0.654 52.658 52.037 -0.054 0.000 0.899 159 A CB -0.161 18.816 19.000 -0.039 0.000 0.997 159 A HN 0.179 nan 8.150 nan 0.000 0.506 160 G N -1.655 107.068 108.800 -0.128 0.000 2.176 160 G HA2 0.059 4.076 3.960 0.095 0.000 0.253 160 G HA3 0.059 4.076 3.960 0.095 0.000 0.253 160 G C 0.486 175.335 174.900 -0.085 0.000 0.979 160 G CA 0.202 45.224 45.100 -0.130 0.000 0.641 160 G HN 1.643 nan 8.290 nan 0.000 0.530 161 A N 0.003 122.777 122.820 -0.077 0.000 2.440 161 A HA 0.710 5.087 4.320 0.095 0.000 0.251 161 A C 1.790 179.362 177.584 -0.020 0.000 1.089 161 A CA 1.388 53.406 52.037 -0.032 0.000 0.779 161 A CB 0.204 19.188 19.000 -0.026 0.000 1.022 161 A HN 2.351 nan 8.150 nan 0.000 0.492 162 G N 1.041 109.856 108.800 0.024 0.000 2.203 162 G HA2 -0.181 3.836 3.960 0.095 0.000 0.231 162 G HA3 -0.181 3.836 3.960 0.095 0.000 0.231 162 G C -0.022 174.926 174.900 0.080 0.000 1.058 162 G CA 0.332 45.457 45.100 0.042 0.000 0.781 162 G HN 1.313 nan 8.290 nan 0.000 0.496 163 H N 0.157 119.228 119.070 0.000 0.000 2.746 163 H HA 0.507 5.119 4.556 0.092 0.000 0.269 163 H C -0.120 175.233 175.328 0.043 0.000 1.248 163 H CA -0.440 55.622 56.048 0.024 0.000 1.258 163 H CB 0.102 29.864 29.762 -0.001 0.000 1.441 163 H HN 0.300 nan 8.280 nan 0.000 0.508 164 I N 5.369 125.847 120.570 -0.153 0.000 2.359 164 I HA 0.188 4.415 4.170 0.095 0.000 0.284 164 I C 1.212 177.274 176.117 -0.092 0.000 1.018 164 I CA -0.082 61.170 61.300 -0.081 0.000 1.173 164 I CB 1.246 39.228 38.000 -0.029 0.000 1.326 164 I HN 0.830 nan 8.210 nan 0.000 0.462 165 G N 6.253 114.991 108.800 -0.104 0.000 2.611 165 G HA2 -0.360 3.657 3.960 0.095 0.000 0.301 165 G HA3 -0.360 3.657 3.960 0.095 0.000 0.301 165 G C 0.465 175.278 174.900 -0.145 0.000 1.233 165 G CA 0.308 45.375 45.100 -0.055 0.000 0.993 165 G HN 0.639 nan 8.290 nan 0.000 0.553 166 N N 1.136 119.789 118.700 -0.078 0.000 2.416 166 N HA 0.348 5.145 4.740 0.095 0.000 0.215 166 N C -0.588 174.673 175.510 -0.414 0.000 1.208 166 N CA 0.525 53.438 53.050 -0.227 0.000 0.834 166 N CB -0.173 38.153 38.487 -0.269 0.000 1.072 166 N HN 0.463 nan 8.380 nan 0.000 0.472 167 Y N -1.524 118.672 120.300 -0.172 0.000 2.545 167 Y HA 0.546 5.152 4.550 0.094 0.000 0.348 167 Y C 0.279 176.097 175.900 -0.137 0.000 1.002 167 Y CA -0.944 57.096 58.100 -0.100 0.000 1.039 167 Y CB 1.877 40.300 38.460 -0.062 0.000 1.271 167 Y HN -0.261 nan 8.280 nan 0.000 0.467 168 S N 0.185 116.006 115.700 0.202 0.000 2.632 168 S HA 0.435 4.961 4.470 0.095 0.000 0.289 168 S C -0.765 174.030 174.600 0.325 0.000 1.115 168 S CA -0.483 57.875 58.200 0.264 0.000 0.889 168 S CB 0.563 64.004 63.200 0.402 0.000 1.116 168 S HN 0.908 nan 8.310 nan 0.000 0.486 169 H N -1.013 118.121 119.070 0.108 0.000 2.791 169 H HA -0.166 4.447 4.556 0.095 0.000 0.302 169 H C -0.383 174.978 175.328 0.055 0.000 1.198 169 H CA 0.680 56.770 56.048 0.070 0.000 1.145 169 H CB -2.385 27.411 29.762 0.057 0.000 1.385 169 H HN 0.457 nan 8.280 nan 0.000 0.409 170 C N 2.056 121.430 119.300 0.123 0.000 2.499 170 C HA 0.470 4.987 4.460 0.095 0.000 0.386 170 C C 1.329 176.359 174.990 0.067 0.000 1.293 170 C CA 0.353 59.419 59.018 0.080 0.000 1.884 170 C CB 0.497 28.260 27.740 0.040 0.000 2.509 170 C HN 0.637 nan 8.230 nan 0.000 0.566 171 T N 0.807 115.404 114.554 0.072 0.000 2.894 171 T HA 0.697 5.104 4.350 0.095 0.000 0.309 171 T C -1.114 173.657 174.700 0.119 0.000 1.208 171 T CA -0.499 61.644 62.100 0.072 0.000 1.016 171 T CB 1.523 70.414 68.868 0.038 0.000 1.192 171 T HN 0.472 nan 8.240 nan 0.000 0.491 172 F N 1.247 121.176 119.950 -0.035 0.000 2.529 172 F HA 0.722 5.306 4.527 0.095 0.000 0.320 172 F C -0.861 174.915 175.800 -0.039 0.000 1.118 172 F CA -0.321 57.656 58.000 -0.038 0.000 0.915 172 F CB 2.215 41.187 39.000 -0.047 0.000 1.161 172 F HN 0.752 nan 8.300 nan 0.000 0.445 173 S N 3.193 118.411 115.700 -0.803 0.000 2.502 173 S HA 0.634 5.161 4.470 0.095 0.000 0.304 173 S C -1.130 173.105 174.600 -0.608 0.000 1.097 173 S CA -0.755 57.147 58.200 -0.496 0.000 1.045 173 S CB 1.688 64.708 63.200 -0.301 0.000 1.019 173 S HN 0.576 nan 8.310 nan 0.000 0.481 174 S N 2.284 117.852 115.700 -0.221 0.000 2.482 174 S HA 0.363 4.890 4.470 0.095 0.000 0.303 174 S C -0.554 174.042 174.600 -0.006 0.000 1.091 174 S CA -0.959 57.202 58.200 -0.066 0.000 1.057 174 S CB 1.194 64.472 63.200 0.130 0.000 1.031 174 S HN 0.677 nan 8.310 nan 0.000 0.485 175 E N 1.185 121.384 120.200 -0.001 0.000 2.289 175 E HA 0.565 4.972 4.350 0.095 0.000 0.278 175 E C 0.326 176.965 176.600 0.066 0.000 1.032 175 E CA -0.437 55.981 56.400 0.029 0.000 0.854 175 E CB 1.242 30.949 29.700 0.012 0.000 1.046 175 E HN 0.726 nan 8.360 nan 0.000 0.409 176 G N 1.119 109.973 108.800 0.090 0.000 2.682 176 G HA2 0.497 4.514 3.960 0.095 0.000 0.303 176 G HA3 0.497 4.514 3.960 0.095 0.000 0.303 176 G C -1.132 173.828 174.900 0.101 0.000 1.341 176 G CA -0.669 44.492 45.100 0.101 0.000 0.784 176 G HN 0.421 nan 8.290 nan 0.000 0.497 177 T N -1.980 112.630 114.554 0.092 0.000 2.824 177 T HA 0.720 5.127 4.350 0.095 0.000 0.282 177 T C 0.205 174.952 174.700 0.080 0.000 0.993 177 T CA -0.108 62.044 62.100 0.087 0.000 0.967 177 T CB 1.759 70.668 68.868 0.068 0.000 0.960 177 T HN 1.175 nan 8.240 nan 0.000 0.441 178 G N 1.311 110.169 108.800 0.096 0.000 2.434 178 G HA2 0.692 4.709 3.960 0.095 0.000 0.330 178 G HA3 0.692 4.709 3.960 0.095 0.000 0.330 178 G C -0.358 174.624 174.900 0.137 0.000 1.155 178 G CA -0.744 44.401 45.100 0.075 0.000 0.917 178 G HN 1.115 nan 8.290 nan 0.000 0.493 179 T N -1.743 112.892 114.554 0.134 0.000 2.906 179 T HA 0.811 5.218 4.350 0.095 0.000 0.295 179 T C -0.770 174.096 174.700 0.277 0.000 1.061 179 T CA -0.825 61.368 62.100 0.156 0.000 1.000 179 T CB 1.671 70.567 68.868 0.047 0.000 1.103 179 T HN 1.438 nan 8.240 nan 0.000 0.486 180 F N -0.774 119.153 119.950 -0.038 0.000 2.744 180 F HA 0.738 5.323 4.527 0.095 0.000 0.311 180 F C -2.388 173.386 175.800 -0.042 0.000 1.144 180 F CA -1.427 56.544 58.000 -0.049 0.000 0.938 180 F CB 1.000 39.961 39.000 -0.064 0.000 1.292 180 F HN 0.510 nan 8.300 nan 0.000 0.444 181 V N 2.006 121.895 119.914 -0.042 0.000 2.525 181 V HA 0.547 4.724 4.120 0.095 0.000 0.299 181 V C -2.465 173.630 176.094 0.001 0.000 1.034 181 V CA -1.419 60.803 62.300 -0.130 0.000 0.863 181 V CB 1.720 33.492 31.823 -0.084 0.000 0.999 181 V HN 0.693 nan 8.190 nan 0.000 0.423 182 P HA 0.543 nan 4.420 nan 0.000 0.287 182 P C -0.719 176.585 177.300 0.006 0.000 1.281 182 P CA -0.348 62.780 63.100 0.045 0.000 0.781 182 P CB 0.901 32.633 31.700 0.054 0.000 0.903 196 L N -0.630 120.532 121.223 -0.101 0.000 2.485 196 L HA 0.441 4.838 4.340 0.095 0.000 0.279 196 L C -0.412 176.368 176.870 -0.150 0.000 1.124 196 L CA 0.507 55.283 54.840 -0.108 0.000 0.888 196 L CB -0.511 41.507 42.059 -0.067 0.000 1.217 196 L HN 0.576 nan 8.230 nan 0.000 0.464 197 E N 3.946 124.008 120.200 -0.229 0.000 2.187 197 E HA 0.664 5.071 4.350 0.095 0.000 0.268 197 E C -0.739 175.756 176.600 -0.175 0.000 0.896 197 E CA -0.845 55.374 56.400 -0.302 0.000 0.766 197 E CB 1.891 31.186 29.700 -0.675 0.000 1.142 197 E HN 0.574 nan 8.360 nan 0.000 0.408 198 R N 1.322 121.786 120.500 -0.060 0.000 2.621 198 R HA 0.616 5.013 4.340 0.095 0.000 0.292 198 R C -1.017 175.352 176.300 0.115 0.000 0.969 198 R CA -0.824 55.303 56.100 0.043 0.000 0.887 198 R CB 2.003 32.321 30.300 0.028 0.000 1.180 198 R HN 0.188 nan 8.270 nan 0.000 0.450 199 V N 1.234 121.253 119.914 0.175 0.000 2.735 199 V HA 0.305 4.482 4.120 0.095 0.000 0.310 199 V C -0.290 175.890 176.094 0.144 0.000 1.061 199 V CA -1.025 61.391 62.300 0.194 0.000 0.913 199 V CB 2.221 34.212 31.823 0.280 0.000 1.005 199 V HN 0.709 nan 8.190 nan 0.000 0.428 200 E N 2.724 122.995 120.200 0.119 0.000 2.167 200 E HA 0.457 4.864 4.350 0.095 0.000 0.284 200 E C -0.652 176.014 176.600 0.110 0.000 1.016 200 E CA -0.165 56.294 56.400 0.098 0.000 0.817 200 E CB 1.395 31.137 29.700 0.071 0.000 1.080 200 E HN 0.659 nan 8.360 nan 0.000 0.397 201 E N 1.240 121.514 120.200 0.125 0.000 2.393 201 E HA 0.524 4.931 4.350 0.095 0.000 0.265 201 E C -1.166 175.516 176.600 0.137 0.000 0.941 201 E CA -1.010 55.479 56.400 0.147 0.000 0.801 201 E CB 2.271 32.104 29.700 0.222 0.000 1.313 201 E HN 0.130 nan 8.360 nan 0.000 0.435 202 V N 1.349 121.342 119.914 0.132 0.000 2.540 202 V HA 0.377 4.554 4.120 0.095 0.000 0.302 202 V C -0.370 175.775 176.094 0.084 0.000 1.035 202 V CA -0.743 61.604 62.300 0.077 0.000 0.873 202 V CB 1.626 33.455 31.823 0.009 0.000 0.992 202 V HN 0.510 nan 8.190 nan 0.000 0.428 203 R N 4.939 125.463 120.500 0.040 0.000 2.204 203 R HA 0.570 4.967 4.340 0.095 0.000 0.341 203 R C -1.092 175.121 176.300 -0.144 0.000 1.035 203 R CA -0.362 55.644 56.100 -0.157 0.000 0.887 203 R CB 0.383 30.689 30.300 0.010 0.000 1.114 203 R HN 0.716 nan 8.270 nan 0.000 0.473 204 I N 4.740 125.197 120.570 -0.188 0.000 2.359 204 I HA 0.215 4.442 4.170 0.095 0.000 0.294 204 I C 0.100 176.174 176.117 -0.072 0.000 0.987 204 I CA -0.523 60.719 61.300 -0.096 0.000 1.225 204 I CB 1.660 39.619 38.000 -0.068 0.000 1.366 204 I HN 0.601 nan 8.210 nan 0.000 0.466 205 E N 4.011 124.217 120.200 0.010 0.000 2.238 205 E HA 0.722 5.128 4.350 0.095 0.000 0.267 205 E C -1.041 175.580 176.600 0.036 0.000 0.887 205 E CA -0.774 55.637 56.400 0.018 0.000 0.769 205 E CB 2.654 32.366 29.700 0.020 0.000 1.187 205 E HN 0.433 nan 8.360 nan 0.000 0.416 206 T N 2.178 116.745 114.554 0.021 0.000 2.932 206 T HA 0.361 4.768 4.350 0.095 0.000 0.318 206 T C -1.450 173.261 174.700 0.018 0.000 1.265 206 T CA -0.731 61.382 62.100 0.022 0.000 1.036 206 T CB 1.326 70.205 68.868 0.018 0.000 1.209 206 T HN 0.607 nan 8.240 nan 0.000 0.484 207 I N 5.954 126.533 120.570 0.016 0.000 2.331 207 I HA 0.650 4.877 4.170 0.095 0.000 0.292 207 I C -0.641 175.488 176.117 0.021 0.000 0.998 207 I CA -1.004 60.306 61.300 0.016 0.000 1.267 207 I CB 0.347 38.351 38.000 0.008 0.000 1.386 207 I HN 0.638 nan 8.210 nan 0.000 0.476 208 I N 5.960 126.544 120.570 0.023 0.000 2.608 208 I HA 0.688 4.915 4.170 0.095 0.000 0.295 208 I C -2.770 173.360 176.117 0.021 0.000 1.049 208 I CA -2.643 58.669 61.300 0.020 0.000 1.063 208 I CB 1.742 39.750 38.000 0.013 0.000 1.248 208 I HN 0.284 nan 8.210 nan 0.000 0.424 209 P HA 0.172 nan 4.420 nan 0.000 0.272 209 P C 0.406 177.719 177.300 0.021 0.000 1.223 209 P CA -0.234 62.879 63.100 0.021 0.000 0.784 209 P CB 1.121 32.837 31.700 0.026 0.000 0.923 210 A N 1.890 124.724 122.820 0.022 0.000 2.070 210 A HA -0.158 4.219 4.320 0.095 0.000 0.220 210 A C 2.076 179.670 177.584 0.017 0.000 1.159 210 A CA 2.016 54.065 52.037 0.019 0.000 0.656 210 A CB -1.662 17.347 19.000 0.015 0.000 0.800 210 A HN 0.614 nan 8.150 nan 0.000 0.453 211 S N 0.087 115.805 115.700 0.029 0.000 2.382 211 S HA -0.060 4.467 4.470 0.095 0.000 0.228 211 S C 1.579 176.186 174.600 0.012 0.000 1.027 211 S CA 1.369 59.585 58.200 0.027 0.000 0.991 211 S CB -0.609 62.620 63.200 0.050 0.000 0.823 211 S HN 0.455 nan 8.310 nan 0.000 0.469 212 L N 1.096 122.323 121.223 0.008 0.000 2.599 212 L HA 0.122 4.519 4.340 0.095 0.000 0.230 212 L C 2.775 179.639 176.870 -0.009 0.000 1.141 212 L CA 0.328 55.165 54.840 -0.005 0.000 0.877 212 L CB -0.490 41.563 42.059 -0.010 0.000 1.009 212 L HN 0.459 nan 8.230 nan 0.000 0.447 213 Q N 0.824 120.623 119.800 -0.002 0.000 2.014 213 Q HA -0.257 4.140 4.340 0.095 0.000 0.207 213 Q C 2.276 178.265 176.000 -0.018 0.000 0.993 213 Q CA 1.980 57.781 55.803 -0.004 0.000 0.850 213 Q CB 0.064 28.808 28.738 0.011 0.000 0.916 213 Q HN 0.386 nan 8.270 nan 0.000 0.417 214 R N 0.250 120.743 120.500 -0.012 0.000 2.091 214 R HA -0.178 4.219 4.340 0.095 0.000 0.238 214 R C 2.497 178.780 176.300 -0.029 0.000 1.136 214 R CA 1.759 57.848 56.100 -0.018 0.000 0.959 214 R CB -0.275 30.021 30.300 -0.007 0.000 0.856 214 R HN 0.237 nan 8.270 nan 0.000 0.437 215 K N 0.672 121.058 120.400 -0.024 0.000 1.985 215 K HA -0.127 4.250 4.320 0.095 0.000 0.210 215 K C 1.975 178.551 176.600 -0.039 0.000 1.047 215 K CA 1.592 57.862 56.287 -0.027 0.000 0.932 215 K CB -0.078 32.409 32.500 -0.022 0.000 0.716 215 K HN -0.012 nan 8.250 nan 0.000 0.439 216 V N 1.772 121.661 119.914 -0.043 0.000 2.392 216 V HA -0.254 3.923 4.120 0.095 0.000 0.249 216 V C 2.295 178.339 176.094 -0.083 0.000 1.059 216 V CA 1.810 64.078 62.300 -0.053 0.000 1.051 216 V CB -0.329 31.468 31.823 -0.044 0.000 0.658 216 V HN 0.422 nan 8.190 nan 0.000 0.455 217 I N -0.978 119.529 120.570 -0.106 0.000 2.761 217 I HA -0.165 4.061 4.170 0.095 0.000 0.261 217 I C 2.412 178.433 176.117 -0.160 0.000 1.198 217 I CA 1.196 62.381 61.300 -0.190 0.000 1.482 217 I CB -0.030 37.838 38.000 -0.221 0.000 1.100 217 I HN 0.285 nan 8.210 nan 0.000 0.445 218 K N 0.738 121.082 120.400 -0.093 0.000 2.007 218 K HA -0.059 4.318 4.320 0.095 0.000 0.206 218 K C 2.079 178.646 176.600 -0.055 0.000 1.047 218 K CA 1.396 57.645 56.287 -0.065 0.000 0.937 218 K CB -0.262 32.215 32.500 -0.039 0.000 0.718 218 K HN 0.301 nan 8.250 nan 0.000 0.438 219 A N 1.132 123.924 122.820 -0.047 0.000 2.125 219 A HA -0.160 4.217 4.320 0.095 0.000 0.219 219 A C 1.948 179.514 177.584 -0.031 0.000 1.156 219 A CA 1.267 53.285 52.037 -0.031 0.000 0.671 219 A CB -0.437 18.548 19.000 -0.025 0.000 0.794 219 A HN 0.339 nan 8.150 nan 0.000 0.459 220 M N -1.085 118.480 119.600 -0.060 0.000 2.257 220 M HA -0.020 4.517 4.480 0.095 0.000 0.260 220 M C 1.884 178.164 176.300 -0.033 0.000 1.102 220 M CA 1.466 56.733 55.300 -0.056 0.000 1.169 220 M CB -0.054 32.469 32.600 -0.128 0.000 1.323 220 M HN 0.158 nan 8.290 nan 0.000 0.447 221 V N 0.856 120.714 119.914 -0.093 0.000 2.343 221 V HA -0.257 3.919 4.120 0.095 0.000 0.247 221 V C 2.300 178.395 176.094 0.003 0.000 1.051 221 V CA 2.371 64.630 62.300 -0.069 0.000 1.036 221 V CB -1.140 30.613 31.823 -0.116 0.000 0.654 221 V HN 0.593 nan 8.190 nan 0.000 0.451 222 T N 0.348 114.897 114.554 -0.008 0.000 2.821 222 T HA -0.079 4.328 4.350 0.095 0.000 0.267 222 T C 1.735 176.443 174.700 0.015 0.000 1.046 222 T CA 1.405 63.508 62.100 0.005 0.000 1.139 222 T CB -0.333 68.533 68.868 -0.003 0.000 0.871 222 T HN 0.543 nan 8.240 nan 0.000 0.454 223 A N 0.659 123.489 122.820 0.017 0.000 2.259 223 A HA 0.082 4.459 4.320 0.095 0.000 0.208 223 A C 0.705 178.292 177.584 0.006 0.000 1.201 223 A CA 0.052 52.097 52.037 0.014 0.000 0.824 223 A CB -0.479 18.530 19.000 0.016 0.000 0.838 223 A HN 0.510 nan 8.150 nan 0.000 0.485 224 H N -0.253 118.765 119.070 -0.087 0.000 2.457 224 H HA 0.293 4.906 4.556 0.095 0.000 0.335 224 H C -2.026 173.194 175.328 -0.180 0.000 1.115 224 H CA -1.800 54.164 56.048 -0.140 0.000 1.219 224 H CB 1.991 31.687 29.762 -0.109 0.000 1.471 224 H HN -0.020 nan 8.280 nan 0.000 0.491 225 P HA -0.226 nan 4.420 nan 0.000 0.213 225 P C 0.916 178.225 177.300 0.014 0.000 1.176 225 P CA 1.569 64.434 63.100 -0.393 0.000 0.919 225 P CB -0.022 31.247 31.700 -0.720 0.000 0.791 226 Y N -0.972 119.413 120.300 0.142 0.000 2.333 226 Y HA -0.123 4.484 4.550 0.095 0.000 0.290 226 Y C 1.711 177.659 175.900 0.080 0.000 1.144 226 Y CA 0.523 58.689 58.100 0.109 0.000 1.228 226 Y CB -1.399 37.123 38.460 0.103 0.000 0.985 226 Y HN 0.090 nan 8.280 nan 0.000 0.542 227 E N -0.805 119.550 120.200 0.258 0.000 3.708 227 E HA -0.328 4.079 4.350 0.095 0.000 0.307 227 E C 0.627 177.284 176.600 0.095 0.000 0.696 227 E CA 1.554 58.030 56.400 0.127 0.000 1.048 227 E CB -1.098 28.651 29.700 0.081 0.000 1.556 227 E HN 0.616 nan 8.360 nan 0.000 0.448 228 E N 0.829 121.106 120.200 0.130 0.000 2.698 228 E HA 0.247 4.654 4.350 0.095 0.000 0.242 228 E C -0.770 175.890 176.600 0.102 0.000 1.243 228 E CA -0.355 56.093 56.400 0.080 0.000 1.483 228 E CB 0.410 30.129 29.700 0.031 0.000 1.495 228 E HN 0.002 nan 8.360 nan 0.000 0.440 229 V N 1.609 121.557 119.914 0.057 0.000 2.673 229 V HA 0.091 4.268 4.120 0.095 0.000 0.303 229 V C 0.636 176.808 176.094 0.130 0.000 1.046 229 V CA 0.144 62.420 62.300 -0.039 0.000 1.126 229 V CB 0.996 32.699 31.823 -0.199 0.000 0.934 229 V HN 0.525 nan 8.190 nan 0.000 0.487 230 A N 6.443 129.342 122.820 0.132 0.000 2.294 230 A HA 0.706 5.083 4.320 0.095 0.000 0.316 230 A C -0.629 177.167 177.584 0.353 0.000 1.359 230 A CA -0.411 51.733 52.037 0.178 0.000 0.956 230 A CB -0.208 18.887 19.000 0.159 0.000 1.155 230 A HN 1.069 nan 8.150 nan 0.000 0.544 231 Y N -0.037 120.339 120.300 0.127 0.000 2.544 231 Y HA 0.764 5.371 4.550 0.095 0.000 0.342 231 Y C -1.296 174.655 175.900 0.084 0.000 1.062 231 Y CA -1.588 56.574 58.100 0.104 0.000 1.023 231 Y CB 1.433 39.896 38.460 0.005 0.000 1.308 231 Y HN 0.400 nan 8.280 nan 0.000 0.457 232 D N 1.836 122.317 120.400 0.136 0.000 2.433 232 D HA 0.556 5.253 4.640 0.095 0.000 0.236 232 D C -1.241 175.108 176.300 0.081 0.000 1.026 232 D CA -0.575 53.413 54.000 -0.020 0.000 0.884 232 D CB 2.965 43.734 40.800 -0.053 0.000 1.384 232 D HN 0.475 nan 8.370 nan 0.000 0.477 233 V N 2.243 122.130 119.914 -0.045 0.000 2.376 233 V HA 0.245 4.422 4.120 0.095 0.000 0.287 233 V C -1.088 174.978 176.094 -0.046 0.000 1.015 233 V CA -0.723 61.609 62.300 0.053 0.000 0.834 233 V CB 0.474 32.351 31.823 0.091 0.000 1.001 233 V HN 0.387 nan 8.190 nan 0.000 0.428 234 Y N 6.585 126.906 120.300 0.035 0.000 2.320 234 Y HA 0.496 5.102 4.550 0.095 0.000 0.334 234 Y C -1.948 173.960 175.900 0.014 0.000 1.055 234 Y CA -2.708 55.405 58.100 0.021 0.000 1.143 234 Y CB 1.626 40.097 38.460 0.018 0.000 1.193 234 Y HN 0.414 nan 8.280 nan 0.000 0.477 235 P HA 0.226 nan 4.420 nan 0.000 0.280 235 P C -0.901 176.454 177.300 0.091 0.000 1.244 235 P CA -0.037 63.117 63.100 0.090 0.000 0.784 235 P CB 1.349 33.081 31.700 0.052 0.000 0.913 236 L N 2.437 123.693 121.223 0.055 0.000 2.322 236 L HA 0.333 4.730 4.340 0.095 0.000 0.269 236 L C 1.417 178.295 176.870 0.014 0.000 1.012 236 L CA -0.603 54.256 54.840 0.031 0.000 0.815 236 L CB 1.115 43.183 42.059 0.016 0.000 1.295 236 L HN 0.191 nan 8.230 nan 0.000 0.438 237 D N 0.108 120.511 120.400 0.005 0.000 2.269 237 D HA -0.055 4.642 4.640 0.095 0.000 0.208 237 D C 0.129 176.423 176.300 -0.009 0.000 0.963 237 D CA 0.715 54.714 54.000 -0.002 0.000 0.864 237 D CB -0.084 40.715 40.800 -0.003 0.000 0.936 237 D HN 0.411 nan 8.370 nan 0.000 0.505 238 N N 1.755 120.449 118.700 -0.010 0.000 2.411 238 N HA -0.013 4.784 4.740 0.095 0.000 0.261 238 N C 0.170 175.670 175.510 -0.017 0.000 1.248 238 N CA 0.466 53.508 53.050 -0.013 0.000 0.885 238 N CB 0.560 39.039 38.487 -0.012 0.000 1.062 238 N HN -0.106 nan 8.380 nan 0.000 0.471 239 K N 0.843 121.229 120.400 -0.022 0.000 2.211 239 K HA 0.627 5.004 4.320 0.095 0.000 0.237 239 K C 0.686 177.267 176.600 -0.031 0.000 1.002 239 K CA -0.813 55.452 56.287 -0.038 0.000 0.885 239 K CB 1.425 33.894 32.500 -0.052 0.000 1.136 239 K HN 0.579 nan 8.250 nan 0.000 0.448 240 G N -0.200 108.572 108.800 -0.046 0.000 2.642 240 G HA2 0.246 4.263 3.960 0.095 0.000 0.291 240 G HA3 0.246 4.263 3.960 0.095 0.000 0.291 240 G C -0.584 174.299 174.900 -0.029 0.000 1.345 240 G CA -0.454 44.631 45.100 -0.025 0.000 1.043 240 G HN 0.478 nan 8.290 nan 0.000 0.528 241 E N -0.484 119.716 120.200 -0.001 0.000 2.459 241 E HA 0.105 4.512 4.350 0.095 0.000 0.264 241 E C -0.152 176.447 176.600 -0.001 0.000 1.055 241 E CA 0.716 57.123 56.400 0.012 0.000 0.957 241 E CB 0.382 30.105 29.700 0.038 0.000 0.952 241 E HN 0.213 nan 8.360 nan 0.000 0.448 242 T N 3.038 117.600 114.554 0.013 0.000 2.829 242 T HA 0.473 4.880 4.350 0.095 0.000 0.282 242 T C 0.003 174.750 174.700 0.078 0.000 0.990 242 T CA -0.519 61.592 62.100 0.019 0.000 1.028 242 T CB 0.549 69.425 68.868 0.012 0.000 0.951 242 T HN 0.222 nan 8.240 nan 0.000 0.460 243 L N 1.516 122.826 121.223 0.146 0.000 2.301 243 L HA 0.938 5.335 4.340 0.095 0.000 0.264 243 L C 0.630 177.579 176.870 0.131 0.000 1.016 243 L CA -0.708 54.233 54.840 0.168 0.000 0.821 243 L CB 2.202 44.424 42.059 0.271 0.000 1.346 243 L HN 0.892 nan 8.230 nan 0.000 0.429 244 G N 0.217 109.065 108.800 0.080 0.000 2.315 244 G HA2 0.298 4.315 3.960 0.095 0.000 0.294 244 G HA3 0.298 4.315 3.960 0.095 0.000 0.294 244 G C -1.972 172.923 174.900 -0.008 0.000 1.300 244 G CA -0.965 44.159 45.100 0.041 0.000 0.843 244 G HN 0.354 nan 8.290 nan 0.000 0.527 245 L N 1.041 122.221 121.223 -0.072 0.000 2.326 245 L HA 0.611 5.008 4.340 0.095 0.000 0.278 245 L C 1.122 177.903 176.870 -0.147 0.000 1.092 245 L CA 0.471 55.236 54.840 -0.124 0.000 0.810 245 L CB 0.853 42.763 42.059 -0.248 0.000 1.153 245 L HN 1.825 nan 8.230 nan 0.000 0.439 246 G N 2.499 111.251 108.800 -0.080 0.000 2.733 246 G HA2 -0.132 3.885 3.960 0.095 0.000 0.686 246 G HA3 -0.132 3.885 3.960 0.095 0.000 0.686 246 G C -1.087 173.804 174.900 -0.016 0.000 1.373 246 G CA -0.852 44.225 45.100 -0.038 0.000 0.838 246 G HN 0.462 nan 8.290 nan 0.000 0.588 247 K N -0.386 120.021 120.400 0.011 0.000 2.340 247 K HA 0.783 5.160 4.320 0.095 0.000 0.244 247 K C -0.442 176.154 176.600 -0.006 0.000 0.973 247 K CA -0.905 55.384 56.287 0.003 0.000 0.828 247 K CB 2.776 35.283 32.500 0.012 0.000 1.226 247 K HN 0.752 nan 8.250 nan 0.000 0.437 248 I N 0.458 121.001 120.570 -0.044 0.000 2.512 248 I HA 0.556 4.783 4.170 0.095 0.000 0.287 248 I C -0.605 175.393 176.117 -0.197 0.000 1.069 248 I CA -0.146 61.090 61.300 -0.106 0.000 1.056 248 I CB 1.724 39.657 38.000 -0.112 0.000 1.229 248 I HN 0.746 nan 8.210 nan 0.000 0.429 249 G N 5.200 113.827 108.800 -0.287 0.000 2.706 249 G HA2 0.508 4.525 3.960 0.095 0.000 0.307 249 G HA3 0.508 4.525 3.960 0.095 0.000 0.307 249 G C -2.272 172.307 174.900 -0.535 0.000 1.307 249 G CA -0.459 44.411 45.100 -0.384 0.000 0.790 249 G HN 0.402 nan 8.290 nan 0.000 0.503 250 Y N -0.416 119.880 120.300 -0.005 0.000 2.446 250 Y HA 0.581 5.132 4.550 0.002 0.000 0.345 250 Y C 0.634 176.522 175.900 -0.019 0.000 0.984 250 Y CA -0.795 57.290 58.100 -0.025 0.000 1.058 250 Y CB 1.933 40.378 38.460 -0.025 0.000 1.220 250 Y HN 0.312 nan 8.280 nan 0.000 0.455 251 L N 2.216 123.503 121.223 0.106 0.000 2.483 251 L HA -0.003 4.394 4.340 0.095 0.000 0.276 251 L C 1.636 178.538 176.870 0.054 0.000 1.213 251 L CA 0.025 54.893 54.840 0.047 0.000 0.843 251 L CB 0.783 42.828 42.059 -0.023 0.000 1.107 251 L HN 0.751 nan 8.230 nan 0.000 0.487 252 Q N 1.403 121.219 119.800 0.027 0.000 2.124 252 Q HA -0.061 4.336 4.340 0.095 0.000 0.202 252 Q C -0.175 175.823 176.000 -0.002 0.000 0.977 252 Q CA 1.588 57.401 55.803 0.016 0.000 0.850 252 Q CB 0.366 29.112 28.738 0.013 0.000 0.901 252 Q HN 0.514 nan 8.270 nan 0.000 0.429 253 E N 0.034 120.226 120.200 -0.014 0.000 2.393 253 E HA 0.210 4.617 4.350 0.095 0.000 0.273 253 E C -1.354 175.233 176.600 -0.022 0.000 0.918 253 E CA -0.658 55.731 56.400 -0.018 0.000 0.773 253 E CB 1.390 31.078 29.700 -0.019 0.000 1.275 253 E HN 0.360 nan 8.360 nan 0.000 0.451 254 E N 2.107 122.296 120.200 -0.018 0.000 2.383 254 E HA 0.317 4.724 4.350 0.095 0.000 0.264 254 E C -0.484 176.108 176.600 -0.012 0.000 1.050 254 E CA 0.048 56.436 56.400 -0.019 0.000 0.896 254 E CB 0.556 30.248 29.700 -0.015 0.000 0.982 254 E HN 0.407 nan 8.360 nan 0.000 0.424 255 M N 0.568 120.164 119.600 -0.007 0.000 2.755 255 M HA 0.407 4.944 4.480 0.095 0.000 0.273 255 M C -0.322 175.998 176.300 0.034 0.000 1.278 255 M CA -1.067 54.245 55.300 0.020 0.000 0.819 255 M CB 1.579 34.204 32.600 0.042 0.000 1.694 255 M HN 0.416 nan 8.290 nan 0.000 0.460 256 T N -0.934 113.652 114.554 0.053 0.000 2.754 256 T HA 0.315 4.721 4.350 0.095 0.000 0.286 256 T C 0.741 175.503 174.700 0.103 0.000 0.997 256 T CA -0.690 61.444 62.100 0.057 0.000 0.982 256 T CB 0.979 69.875 68.868 0.047 0.000 1.027 256 T HN 0.707 nan 8.240 nan 0.000 0.529 257 L N 1.416 122.696 121.223 0.096 0.000 2.093 257 L HA 0.228 4.625 4.340 0.095 0.000 0.208 257 L C 2.508 179.472 176.870 0.156 0.000 1.085 257 L CA 2.343 57.272 54.840 0.148 0.000 0.755 257 L CB -1.504 40.617 42.059 0.103 0.000 0.904 257 L HN 0.956 nan 8.230 nan 0.000 0.435 258 G N -1.335 107.521 108.800 0.093 0.000 2.422 258 G HA2 -0.255 3.762 3.960 0.095 0.000 0.218 258 G HA3 -0.255 3.762 3.960 0.095 0.000 0.218 258 G C 1.445 176.383 174.900 0.063 0.000 1.146 258 G CA 0.713 45.850 45.100 0.062 0.000 0.769 258 G HN 0.546 nan 8.290 nan 0.000 0.547 259 Q N -0.932 118.920 119.800 0.086 0.000 2.119 259 Q HA -0.026 4.371 4.340 0.095 0.000 0.201 259 Q C 2.192 178.269 176.000 0.129 0.000 0.972 259 Q CA 1.041 56.895 55.803 0.085 0.000 0.847 259 Q CB -0.231 28.554 28.738 0.079 0.000 0.903 259 Q HN 0.530 nan 8.270 nan 0.000 0.433 260 F N 1.155 121.128 119.950 0.038 0.000 2.146 260 F HA -0.070 4.516 4.527 0.098 0.000 0.298 260 F C 2.082 177.935 175.800 0.089 0.000 1.096 260 F CA 1.163 59.203 58.000 0.068 0.000 1.275 260 F CB -0.393 38.632 39.000 0.043 0.000 1.008 260 F HN -0.021 nan 8.300 nan 0.000 0.480 261 A N 0.108 122.839 122.820 -0.148 0.000 1.978 261 A HA -0.166 4.211 4.320 0.095 0.000 0.220 261 A C 2.118 179.573 177.584 -0.215 0.000 1.170 261 A CA 1.777 53.670 52.037 -0.241 0.000 0.636 261 A CB -0.670 18.284 19.000 -0.077 0.000 0.810 261 A HN 0.447 nan 8.150 nan 0.000 0.448 262 E N -1.074 119.060 120.200 -0.109 0.000 2.216 262 E HA -0.143 4.264 4.350 0.095 0.000 0.192 262 E C 1.740 178.292 176.600 -0.080 0.000 0.988 262 E CA 1.262 57.614 56.400 -0.081 0.000 0.834 262 E CB -0.388 29.298 29.700 -0.023 0.000 0.772 262 E HN 0.893 nan 8.360 nan 0.000 0.479 263 H N 0.688 119.649 119.070 -0.182 0.000 2.357 263 H HA -0.038 4.575 4.556 0.094 0.000 0.301 263 H C 1.967 177.159 175.328 -0.228 0.000 1.082 263 H CA 1.502 57.455 56.048 -0.158 0.000 1.342 263 H CB -0.037 29.671 29.762 -0.089 0.000 1.389 263 H HN -0.110 nan 8.280 nan 0.000 0.511 264 V N 1.203 120.852 119.914 -0.442 0.000 2.287 264 V HA -0.269 3.908 4.120 0.095 0.000 0.248 264 V C 2.295 178.209 176.094 -0.300 0.000 1.053 264 V CA 2.286 64.324 62.300 -0.436 0.000 1.027 264 V CB -0.420 31.108 31.823 -0.492 0.000 0.646 264 V HN 0.458 nan 8.190 nan 0.000 0.447 265 K N -0.345 119.905 120.400 -0.250 0.000 2.057 265 K HA -0.202 4.174 4.320 0.095 0.000 0.207 265 K C 2.276 178.776 176.600 -0.166 0.000 1.049 265 K CA 1.314 57.485 56.287 -0.194 0.000 0.931 265 K CB -0.256 32.138 32.500 -0.177 0.000 0.714 265 K HN 0.454 nan 8.250 nan 0.000 0.440 266 Q N 0.572 120.265 119.800 -0.177 0.000 2.049 266 Q HA -0.038 4.359 4.340 0.095 0.000 0.198 266 Q C 2.290 178.187 176.000 -0.172 0.000 0.971 266 Q CA 1.345 57.060 55.803 -0.146 0.000 0.833 266 Q CB -0.400 28.270 28.738 -0.113 0.000 0.896 266 Q HN 0.198 nan 8.270 nan 0.000 0.434 267 S N 1.287 116.816 115.700 -0.285 0.000 2.356 267 S HA -0.036 4.491 4.470 0.095 0.000 0.223 267 S C 1.877 176.387 174.600 -0.150 0.000 1.032 267 S CA 0.951 58.993 58.200 -0.263 0.000 1.005 267 S CB -0.131 62.828 63.200 -0.401 0.000 0.867 267 S HN 0.292 nan 8.310 nan 0.000 0.449 268 L N 1.299 122.436 121.223 -0.145 0.000 2.628 268 L HA 0.249 4.646 4.340 0.095 0.000 0.229 268 L C 0.063 176.900 176.870 -0.055 0.000 1.137 268 L CA -0.049 54.740 54.840 -0.084 0.000 0.909 268 L CB -0.492 41.517 42.059 -0.083 0.000 1.137 268 L HN 0.169 nan 8.230 nan 0.000 0.470 269 D N 1.709 122.068 120.400 -0.068 0.000 2.737 269 D HA -0.153 4.544 4.640 0.095 0.000 0.238 269 D C -0.438 175.847 176.300 -0.025 0.000 1.157 269 D CA 0.644 54.619 54.000 -0.042 0.000 0.694 269 D CB -0.666 40.125 40.800 -0.014 0.000 1.021 269 D HN 0.189 nan 8.370 nan 0.000 0.420 270 V N -1.714 118.162 119.914 -0.062 0.000 2.815 270 V HA 0.667 4.844 4.120 0.095 0.000 0.314 270 V C 1.241 177.263 176.094 -0.119 0.000 1.064 270 V CA -0.815 61.448 62.300 -0.062 0.000 0.952 270 V CB 2.171 33.944 31.823 -0.084 0.000 1.020 270 V HN -0.084 nan 8.190 nan 0.000 0.439 271 K N 2.000 122.327 120.400 -0.121 0.000 2.243 271 K HA 0.349 4.725 4.320 0.095 0.000 0.201 271 K C 0.725 177.170 176.600 -0.258 0.000 1.051 271 K CA 1.167 57.374 56.287 -0.135 0.000 0.970 271 K CB 0.127 32.595 32.500 -0.054 0.000 0.755 271 K HN 1.021 nan 8.250 nan 0.000 0.465 272 G N -0.357 108.106 108.800 -0.561 0.000 2.672 272 G HA2 0.697 4.714 3.960 0.095 0.000 0.292 272 G HA3 0.697 4.714 3.960 0.095 0.000 0.292 272 G C -1.590 172.575 174.900 -1.226 0.000 1.375 272 G CA -0.177 44.338 45.100 -0.974 0.000 0.890 272 G HN 0.209 nan 8.290 nan 0.000 0.476 273 A N 0.050 122.372 122.820 -0.829 0.000 2.602 273 A HA 0.915 5.292 4.320 0.095 0.000 0.290 273 A C -0.882 176.669 177.584 -0.055 0.000 1.114 273 A CA -0.830 50.968 52.037 -0.399 0.000 0.683 273 A CB 1.580 20.435 19.000 -0.241 0.000 1.281 273 A HN 0.684 nan 8.150 nan 0.000 0.416 274 R N -0.153 120.383 120.500 0.060 0.000 2.562 274 R HA 0.665 5.062 4.340 0.095 0.000 0.298 274 R C -1.510 174.805 176.300 0.025 0.000 0.961 274 R CA -0.654 55.497 56.100 0.085 0.000 0.881 274 R CB 2.216 32.576 30.300 0.101 0.000 1.159 274 R HN 0.442 nan 8.270 nan 0.000 0.450 275 V N 2.967 122.892 119.914 0.019 0.000 2.604 275 V HA 0.428 4.605 4.120 0.095 0.000 0.305 275 V C -0.414 175.684 176.094 0.006 0.000 1.043 275 V CA -0.884 61.426 62.300 0.017 0.000 0.888 275 V CB 2.186 34.022 31.823 0.022 0.000 0.995 275 V HN 0.436 nan 8.190 nan 0.000 0.429 276 V N 3.381 123.300 119.914 0.008 0.000 2.409 276 V HA 0.994 5.171 4.120 0.095 0.000 0.291 276 V C 0.489 176.588 176.094 0.009 0.000 1.020 276 V CA 0.509 62.800 62.300 -0.016 0.000 0.848 276 V CB 0.928 32.734 31.823 -0.029 0.000 0.990 276 V HN 1.382 nan 8.190 nan 0.000 0.430 277 G N 4.523 113.322 108.800 -0.001 0.000 2.392 277 G HA2 -0.022 3.995 3.960 0.095 0.000 0.677 277 G HA3 -0.022 3.995 3.960 0.095 0.000 0.677 277 G C -1.090 173.820 174.900 0.017 0.000 1.334 277 G CA -1.132 43.977 45.100 0.014 0.000 0.961 277 G HN 0.607 nan 8.290 nan 0.000 0.616 278 K N 0.580 120.992 120.400 0.019 0.000 2.339 278 K HA 0.367 4.744 4.320 0.095 0.000 0.286 278 K C 1.526 178.143 176.600 0.028 0.000 1.050 278 K CA -0.533 55.766 56.287 0.019 0.000 0.956 278 K CB 1.141 33.651 32.500 0.016 0.000 0.990 278 K HN 0.394 nan 8.250 nan 0.000 0.475 279 L N 2.034 123.274 121.223 0.028 0.000 2.450 279 L HA -0.179 4.218 4.340 0.095 0.000 0.224 279 L C 0.530 177.421 176.870 0.036 0.000 1.149 279 L CA 0.968 55.829 54.840 0.035 0.000 0.816 279 L CB -0.223 41.853 42.059 0.029 0.000 0.932 279 L HN 0.623 nan 8.230 nan 0.000 0.449 280 D N -1.355 119.061 120.400 0.027 0.000 2.349 280 D HA 0.025 4.722 4.640 0.095 0.000 0.214 280 D C 0.252 176.565 176.300 0.022 0.000 1.063 280 D CA 0.221 54.235 54.000 0.023 0.000 0.847 280 D CB 0.018 40.828 40.800 0.017 0.000 0.933 280 D HN 0.127 nan 8.370 nan 0.000 0.513 281 D N 1.285 121.700 120.400 0.024 0.000 2.382 281 D HA 0.075 4.772 4.640 0.095 0.000 0.245 281 D C 0.522 176.833 176.300 0.018 0.000 1.120 281 D CA 0.156 54.167 54.000 0.019 0.000 0.890 281 D CB 0.859 41.671 40.800 0.019 0.000 1.201 281 D HN -0.262 nan 8.370 nan 0.000 0.433 282 K N 0.914 121.318 120.400 0.007 0.000 2.218 282 K HA 0.375 4.752 4.320 0.095 0.000 0.276 282 K C -0.370 176.218 176.600 -0.020 0.000 1.022 282 K CA -0.628 55.658 56.287 -0.002 0.000 0.946 282 K CB 1.330 33.828 32.500 -0.004 0.000 1.000 282 K HN 0.304 nan 8.250 nan 0.000 0.468 283 V N -0.069 119.820 119.914 -0.043 0.000 2.656 283 V HA 0.586 4.763 4.120 0.095 0.000 0.307 283 V C 0.468 176.493 176.094 -0.115 0.000 1.051 283 V CA -0.777 61.459 62.300 -0.107 0.000 0.893 283 V CB 2.135 33.833 31.823 -0.209 0.000 0.999 283 V HN 0.894 nan 8.190 nan 0.000 0.426 284 R N 1.983 122.423 120.500 -0.099 0.000 2.716 284 R HA 0.399 4.796 4.340 0.095 0.000 0.186 284 R C 0.686 176.978 176.300 -0.012 0.000 0.830 284 R CA -0.164 55.913 56.100 -0.038 0.000 1.059 284 R CB 0.513 30.825 30.300 0.021 0.000 1.531 284 R HN 0.762 nan 8.270 nan 0.000 0.633 285 K N 1.521 121.900 120.400 -0.035 0.000 2.234 285 K HA 0.356 4.733 4.320 0.095 0.000 0.277 285 K C -1.347 175.129 176.600 -0.206 0.000 1.038 285 K CA -0.375 55.829 56.287 -0.139 0.000 0.888 285 K CB 1.696 34.124 32.500 -0.120 0.000 1.091 285 K HN -0.111 nan 8.250 nan 0.000 0.467 286 V N 3.128 122.897 119.914 -0.241 0.000 2.555 286 V HA 0.618 4.795 4.120 0.095 0.000 0.302 286 V C -0.333 175.718 176.094 -0.072 0.000 1.038 286 V CA -0.915 61.281 62.300 -0.173 0.000 0.887 286 V CB 1.437 33.157 31.823 -0.171 0.000 0.991 286 V HN 0.940 nan 8.190 nan 0.000 0.434 287 A N 3.775 126.625 122.820 0.050 0.000 2.337 287 A HA 0.943 5.320 4.320 0.095 0.000 0.331 287 A C -0.882 176.868 177.584 0.276 0.000 1.137 287 A CA -0.696 51.420 52.037 0.132 0.000 0.807 287 A CB 1.946 21.018 19.000 0.119 0.000 1.250 287 A HN 1.114 nan 8.150 nan 0.000 0.468 288 V N 2.261 122.311 119.914 0.226 0.000 2.932 288 V HA 0.791 4.968 4.120 0.095 0.000 0.307 288 V C -1.791 174.390 176.094 0.145 0.000 1.147 288 V CA -0.525 61.872 62.300 0.161 0.000 0.951 288 V CB 1.842 33.726 31.823 0.101 0.000 1.031 288 V HN 1.148 nan 8.190 nan 0.000 0.426 289 L N 5.457 126.724 121.223 0.075 0.000 2.639 289 L HA 0.791 5.188 4.340 0.095 0.000 0.264 289 L C 0.122 176.980 176.870 -0.020 0.000 0.948 289 L CA 0.008 54.881 54.840 0.055 0.000 0.912 289 L CB 1.536 43.687 42.059 0.154 0.000 1.294 289 L HN 0.881 nan 8.230 nan 0.000 0.412 290 G N 2.360 111.148 108.800 -0.020 0.000 2.483 290 G HA2 0.532 4.549 3.960 0.095 0.000 0.248 290 G HA3 0.532 4.549 3.960 0.095 0.000 0.248 290 G C 0.369 175.200 174.900 -0.114 0.000 1.248 290 G CA 0.645 45.715 45.100 -0.049 0.000 0.838 290 G HN 1.345 nan 8.290 nan 0.000 0.566 291 G N 1.299 109.894 108.800 -0.341 0.000 2.508 291 G HA2 -0.085 3.932 3.960 0.095 0.000 0.220 291 G HA3 -0.085 3.932 3.960 0.095 0.000 0.220 291 G C -0.441 174.188 174.900 -0.451 0.000 1.287 291 G CA 0.184 44.767 45.100 -0.862 0.000 0.916 291 G HN 1.034 nan 8.290 nan 0.000 0.574 292 D N 1.211 121.503 120.400 -0.179 0.000 2.339 292 D HA 0.535 5.232 4.640 0.095 0.000 0.241 292 D C 1.095 177.465 176.300 0.117 0.000 1.183 292 D CA 0.790 54.813 54.000 0.037 0.000 0.859 292 D CB 0.479 41.347 40.800 0.115 0.000 1.067 292 D HN 1.083 nan 8.370 nan 0.000 0.484 293 G N 3.638 112.521 108.800 0.139 0.000 3.575 293 G HA2 -0.074 3.943 3.960 0.095 0.000 0.273 293 G HA3 -0.074 3.943 3.960 0.095 0.000 0.273 293 G C 1.177 176.306 174.900 0.381 0.000 1.053 293 G CA -0.365 44.935 45.100 0.333 0.000 0.803 293 G HN 0.428 nan 8.290 nan 0.000 0.528 294 N N 1.549 120.377 118.700 0.213 0.000 2.091 294 N HA -0.130 4.667 4.740 0.095 0.000 0.193 294 N C 1.746 177.313 175.510 0.096 0.000 1.021 294 N CA 0.985 54.133 53.050 0.164 0.000 0.862 294 N CB -0.024 38.517 38.487 0.089 0.000 1.018 294 N HN 0.342 nan 8.380 nan 0.000 0.429 295 K N -0.149 120.226 120.400 -0.042 0.000 2.555 295 K HA -0.073 4.304 4.320 0.095 0.000 0.193 295 K C 0.471 176.790 176.600 -0.467 0.000 1.032 295 K CA 0.587 56.690 56.287 -0.306 0.000 1.004 295 K CB 0.047 32.227 32.500 -0.532 0.000 0.804 295 K HN 0.400 nan 8.250 nan 0.000 0.496 296 Y N -0.414 119.932 120.300 0.076 0.000 2.557 296 Y HA 0.135 4.745 4.550 0.098 0.000 0.247 296 Y C 1.602 177.401 175.900 -0.169 0.000 1.164 296 Y CA -0.669 57.419 58.100 -0.021 0.000 1.218 296 Y CB -0.183 38.276 38.460 -0.001 0.000 1.210 296 Y HN -0.018 nan 8.280 nan 0.000 0.529 297 I N -1.700 118.894 120.570 0.040 0.000 2.248 297 I HA -0.320 3.907 4.170 0.095 0.000 0.248 297 I C 1.713 177.794 176.117 -0.059 0.000 1.107 297 I CA 1.756 63.035 61.300 -0.036 0.000 1.373 297 I CB -0.301 37.770 38.000 0.117 0.000 1.055 297 I HN 0.057 nan 8.210 nan 0.000 0.418 298 N N 0.975 119.666 118.700 -0.016 0.000 2.084 298 N HA -0.225 4.572 4.740 0.095 0.000 0.190 298 N C 1.949 177.474 175.510 0.024 0.000 1.030 298 N CA 1.810 54.863 53.050 0.005 0.000 0.849 298 N CB -0.465 38.015 38.487 -0.011 0.000 1.012 298 N HN 0.551 nan 8.380 nan 0.000 0.423 299 Q N 0.687 120.495 119.800 0.013 0.000 2.084 299 Q HA 0.040 4.437 4.340 0.095 0.000 0.202 299 Q C 1.864 177.873 176.000 0.016 0.000 0.978 299 Q CA 1.733 57.566 55.803 0.050 0.000 0.844 299 Q CB -0.384 28.414 28.738 0.100 0.000 0.898 299 Q HN 0.353 nan 8.270 nan 0.000 0.426 300 A N 0.591 123.324 122.820 -0.145 0.000 1.859 300 A HA -0.276 4.101 4.320 0.095 0.000 0.217 300 A C 2.079 179.610 177.584 -0.089 0.000 1.198 300 A CA 2.173 54.066 52.037 -0.239 0.000 0.629 300 A CB -0.763 17.874 19.000 -0.606 0.000 0.830 300 A HN 0.344 nan 8.150 nan 0.000 0.446 301 K N -0.964 119.409 120.400 -0.045 0.000 2.097 301 K HA -0.084 4.293 4.320 0.095 0.000 0.205 301 K C 1.618 178.252 176.600 0.056 0.000 1.050 301 K CA 1.578 57.870 56.287 0.008 0.000 0.938 301 K CB -0.605 31.910 32.500 0.025 0.000 0.718 301 K HN 0.421 nan 8.250 nan 0.000 0.442 302 F N 0.873 120.798 119.950 -0.042 0.000 2.269 302 F HA -0.074 4.510 4.527 0.095 0.000 0.301 302 F C 1.008 176.794 175.800 -0.024 0.000 1.082 302 F CA 1.255 59.240 58.000 -0.024 0.000 1.360 302 F CB 0.191 39.180 39.000 -0.018 0.000 1.041 302 F HN -0.101 nan 8.300 nan 0.000 0.512 303 K N 0.400 120.827 120.400 0.044 0.000 2.504 303 K HA 0.262 4.639 4.320 0.095 0.000 0.199 303 K C 0.911 177.462 176.600 -0.083 0.000 1.028 303 K CA 0.627 56.888 56.287 -0.043 0.000 1.164 303 K CB -0.231 32.276 32.500 0.012 0.000 0.877 303 K HN 0.314 nan 8.250 nan 0.000 0.508 304 G N 0.185 108.931 108.800 -0.090 0.000 2.160 304 G HA2 -0.308 3.709 3.960 0.095 0.000 0.251 304 G HA3 -0.308 3.709 3.960 0.095 0.000 0.251 304 G C 0.129 174.996 174.900 -0.055 0.000 1.008 304 G CA 0.091 45.151 45.100 -0.066 0.000 0.724 304 G HN 0.467 nan 8.290 nan 0.000 0.514 305 A N -0.195 122.588 122.820 -0.061 0.000 2.450 305 A HA 0.557 4.934 4.320 0.095 0.000 0.255 305 A C 1.189 178.749 177.584 -0.041 0.000 1.096 305 A CA 0.573 52.571 52.037 -0.065 0.000 0.778 305 A CB 0.381 19.348 19.000 -0.056 0.000 1.031 305 A HN 0.224 nan 8.150 nan 0.000 0.494 306 D N 0.653 121.018 120.400 -0.057 0.000 2.249 306 D HA 0.076 4.773 4.640 0.095 0.000 0.205 306 D C 0.201 176.482 176.300 -0.032 0.000 0.962 306 D CA 1.284 55.257 54.000 -0.047 0.000 0.860 306 D CB 0.558 41.316 40.800 -0.071 0.000 0.955 306 D HN 0.294 nan 8.370 nan 0.000 0.505 307 V N -0.102 119.787 119.914 -0.042 0.000 2.969 307 V HA 0.344 4.521 4.120 0.095 0.000 0.304 307 V C -2.077 174.102 176.094 0.142 0.000 1.192 307 V CA -0.944 61.374 62.300 0.030 0.000 0.962 307 V CB 2.663 34.453 31.823 -0.054 0.000 1.045 307 V HN 0.090 nan 8.190 nan 0.000 0.428 308 Y N 5.148 125.482 120.300 0.057 0.000 2.341 308 Y HA 0.765 5.370 4.550 0.093 0.000 0.338 308 Y C -0.876 175.096 175.900 0.120 0.000 0.965 308 Y CA -0.893 57.251 58.100 0.073 0.000 1.108 308 Y CB 2.108 40.605 38.460 0.062 0.000 1.180 308 Y HN 0.496 nan 8.280 nan 0.000 0.458 309 V N 6.262 126.165 119.914 -0.019 0.000 2.347 309 V HA 0.508 4.685 4.120 0.095 0.000 0.280 309 V C -0.115 175.765 176.094 -0.357 0.000 1.021 309 V CA -0.122 62.115 62.300 -0.104 0.000 0.847 309 V CB 1.127 32.997 31.823 0.078 0.000 0.990 309 V HN 0.917 nan 8.190 nan 0.000 0.444 310 T N 3.098 117.420 114.554 -0.385 0.000 2.739 310 T HA 0.702 5.109 4.350 0.095 0.000 0.303 310 T C -0.213 174.390 174.700 -0.163 0.000 1.389 310 T CA 0.188 62.082 62.100 -0.343 0.000 1.001 310 T CB 1.897 70.412 68.868 -0.589 0.000 1.436 310 T HN 0.879 nan 8.240 nan 0.000 0.500 311 G N -0.076 108.665 108.800 -0.099 0.000 2.509 311 G HA2 0.577 4.594 3.960 0.095 0.000 0.328 311 G HA3 0.577 4.594 3.960 0.095 0.000 0.328 311 G C -0.672 174.258 174.900 0.050 0.000 1.194 311 G CA -0.318 44.782 45.100 0.001 0.000 0.967 311 G HN 0.797 nan 8.290 nan 0.000 0.488 312 D N -1.426 119.039 120.400 0.109 0.000 2.945 312 D HA -0.157 4.540 4.640 0.095 0.000 0.225 312 D C 0.641 177.022 176.300 0.134 0.000 1.158 312 D CA 0.873 54.956 54.000 0.138 0.000 0.805 312 D CB -0.850 40.063 40.800 0.188 0.000 1.098 312 D HN 0.354 nan 8.370 nan 0.000 0.426 313 M N 0.859 120.514 119.600 0.091 0.000 2.269 313 M HA 0.144 4.681 4.480 0.095 0.000 0.350 313 M C -0.587 175.809 176.300 0.160 0.000 1.429 313 M CA 0.154 55.521 55.300 0.112 0.000 1.063 313 M CB 0.138 32.768 32.600 0.050 0.000 1.841 313 M HN 0.130 nan 8.290 nan 0.000 0.455 314 Y N 4.906 125.243 120.300 0.061 0.000 2.387 314 Y HA 0.196 4.803 4.550 0.094 0.000 0.330 314 Y C 0.432 176.402 175.900 0.117 0.000 1.133 314 Y CA -0.475 57.683 58.100 0.097 0.000 1.152 314 Y CB 0.701 39.229 38.460 0.112 0.000 1.215 314 Y HN 0.797 nan 8.280 nan 0.000 0.466 315 Y N 3.040 123.029 120.300 -0.519 0.000 2.014 315 Y HA -0.365 4.242 4.550 0.096 0.000 0.272 315 Y C 2.399 178.180 175.900 -0.199 0.000 1.164 315 Y CA 2.678 60.532 58.100 -0.409 0.000 1.114 315 Y CB -0.352 37.740 38.460 -0.614 0.000 0.961 315 Y HN 0.786 nan 8.280 nan 0.000 0.489 316 H N -1.450 117.706 119.070 0.144 0.000 2.456 316 H HA -0.109 4.504 4.556 0.095 0.000 0.296 316 H C 2.338 177.783 175.328 0.194 0.000 1.079 316 H CA 1.578 57.752 56.048 0.210 0.000 1.322 316 H CB -0.405 29.540 29.762 0.304 0.000 1.388 316 H HN 0.326 nan 8.280 nan 0.000 0.538 317 V N 0.953 121.079 119.914 0.353 0.000 2.407 317 V HA -0.144 4.033 4.120 0.095 0.000 0.245 317 V C 2.852 179.018 176.094 0.120 0.000 1.041 317 V CA 1.220 63.664 62.300 0.239 0.000 1.040 317 V CB -0.890 31.091 31.823 0.263 0.000 0.671 317 V HN 0.416 nan 8.190 nan 0.000 0.455 318 A N -0.732 122.108 122.820 0.032 0.000 1.883 318 A HA -0.281 4.096 4.320 0.095 0.000 0.217 318 A C 2.160 179.663 177.584 -0.135 0.000 1.186 318 A CA 1.973 53.961 52.037 -0.081 0.000 0.624 318 A CB -0.853 18.030 19.000 -0.196 0.000 0.822 318 A HN 0.631 nan 8.150 nan 0.000 0.444 319 H N -0.081 118.880 119.070 -0.181 0.000 2.421 319 H HA -0.106 4.507 4.556 0.095 0.000 0.298 319 H C 1.497 176.800 175.328 -0.042 0.000 1.087 319 H CA 1.686 57.639 56.048 -0.159 0.000 1.330 319 H CB -0.115 29.506 29.762 -0.235 0.000 1.388 319 H HN 0.476 nan 8.280 nan 0.000 0.526 320 D N 0.317 120.791 120.400 0.124 0.000 2.144 320 D HA -0.072 4.625 4.640 0.095 0.000 0.200 320 D C 2.282 178.627 176.300 0.075 0.000 0.978 320 D CA 1.021 55.081 54.000 0.100 0.000 0.833 320 D CB -0.250 40.614 40.800 0.106 0.000 0.961 320 D HN 0.312 nan 8.370 nan 0.000 0.470 321 A N 0.961 123.822 122.820 0.068 0.000 1.865 321 A HA -0.206 4.171 4.320 0.095 0.000 0.217 321 A C 2.307 179.918 177.584 0.044 0.000 1.191 321 A CA 1.670 53.746 52.037 0.064 0.000 0.623 321 A CB -0.700 18.347 19.000 0.077 0.000 0.826 321 A HN 0.140 nan 8.150 nan 0.000 0.444 322 M N -1.239 118.374 119.600 0.021 0.000 2.089 322 M HA -0.261 4.276 4.480 0.095 0.000 0.257 322 M C 2.471 178.793 176.300 0.037 0.000 1.071 322 M CA 2.186 57.498 55.300 0.019 0.000 1.096 322 M CB -0.527 32.074 32.600 0.002 0.000 1.330 322 M HN 0.441 nan 8.290 nan 0.000 0.403 323 M N -0.221 119.409 119.600 0.051 0.000 2.108 323 M HA -0.222 4.315 4.480 0.095 0.000 0.261 323 M C 2.068 178.392 176.300 0.039 0.000 1.066 323 M CA 1.562 56.889 55.300 0.046 0.000 1.107 323 M CB -0.466 32.164 32.600 0.050 0.000 1.356 323 M HN 0.308 nan 8.290 nan 0.000 0.406 324 L N -0.592 120.656 121.223 0.042 0.000 2.275 324 L HA -0.063 4.334 4.340 0.095 0.000 0.215 324 L C 1.288 178.178 176.870 0.033 0.000 1.119 324 L CA 0.796 55.660 54.840 0.039 0.000 0.790 324 L CB -0.704 41.381 42.059 0.044 0.000 0.919 324 L HN 0.657 nan 8.230 nan 0.000 0.443 325 G N 0.801 109.619 108.800 0.032 0.000 2.165 325 G HA2 -0.252 3.765 3.960 0.095 0.000 0.226 325 G HA3 -0.252 3.765 3.960 0.095 0.000 0.226 325 G C -0.480 174.437 174.900 0.028 0.000 1.035 325 G CA 0.033 45.149 45.100 0.025 0.000 0.744 325 G HN 0.165 nan 8.290 nan 0.000 0.501 326 L N 0.437 121.683 121.223 0.039 0.000 2.333 326 L HA 0.682 5.079 4.340 0.095 0.000 0.280 326 L C 0.090 177.000 176.870 0.066 0.000 1.004 326 L CA -0.998 53.873 54.840 0.052 0.000 0.820 326 L CB 0.914 43.012 42.059 0.065 0.000 1.247 326 L HN 0.254 nan 8.230 nan 0.000 0.416 327 N N 5.003 123.743 118.700 0.068 0.000 2.483 327 N HA 0.656 5.453 4.740 0.095 0.000 0.269 327 N C -1.067 174.514 175.510 0.119 0.000 1.209 327 N CA -0.402 52.693 53.050 0.076 0.000 0.969 327 N CB 1.148 39.676 38.487 0.068 0.000 1.173 327 N HN 0.493 nan 8.380 nan 0.000 0.475 328 I N 0.677 121.311 120.570 0.106 0.000 2.722 328 I HA 0.316 4.543 4.170 0.095 0.000 0.295 328 I C -1.192 174.974 176.117 0.083 0.000 1.161 328 I CA -0.938 60.425 61.300 0.106 0.000 1.032 328 I CB 2.298 40.343 38.000 0.075 0.000 1.244 328 I HN 0.135 nan 8.210 nan 0.000 0.421 329 V N 3.553 123.513 119.914 0.077 0.000 2.444 329 V HA 0.323 4.500 4.120 0.095 0.000 0.294 329 V C -0.847 175.229 176.094 -0.029 0.000 1.022 329 V CA -0.464 61.851 62.300 0.026 0.000 0.850 329 V CB 1.888 33.717 31.823 0.010 0.000 0.992 329 V HN 0.626 nan 8.190 nan 0.000 0.426 330 D N 7.498 127.881 120.400 -0.028 0.000 2.454 330 D HA 0.373 5.070 4.640 0.095 0.000 0.225 330 D C -1.844 174.447 176.300 -0.016 0.000 1.081 330 D CA -1.871 52.114 54.000 -0.025 0.000 0.864 330 D CB 2.306 43.108 40.800 0.003 0.000 1.040 330 D HN 0.277 nan 8.370 nan 0.000 0.517 331 P HA 0.236 nan 4.420 nan 0.000 0.262 331 P C 0.311 177.634 177.300 0.039 0.000 1.304 331 P CA 0.037 63.105 63.100 -0.053 0.000 0.859 331 P CB 0.397 32.046 31.700 -0.084 0.000 1.310 332 G N 0.274 109.126 108.800 0.087 0.000 2.712 332 G HA2 -0.218 3.799 3.960 0.095 0.000 0.686 332 G HA3 -0.218 3.799 3.960 0.095 0.000 0.686 332 G C 0.153 175.167 174.900 0.190 0.000 1.181 332 G CA -0.148 45.059 45.100 0.177 0.000 0.762 332 G HN 0.293 nan 8.290 nan 0.000 0.641 333 H N 1.271 120.426 119.070 0.142 0.000 2.457 333 H HA -0.122 4.492 4.556 0.097 0.000 0.297 333 H C 2.433 177.849 175.328 0.148 0.000 1.092 333 H CA 2.127 58.263 56.048 0.146 0.000 1.309 333 H CB 0.199 30.061 29.762 0.168 0.000 1.382 333 H HN 0.484 nan 8.280 nan 0.000 0.535 334 N N 0.162 119.053 118.700 0.318 0.000 2.519 334 N HA -0.126 4.671 4.740 0.095 0.000 0.186 334 N C 1.801 177.382 175.510 0.118 0.000 1.062 334 N CA 0.945 54.109 53.050 0.190 0.000 0.910 334 N CB -0.035 38.505 38.487 0.089 0.000 0.958 334 N HN 0.371 nan 8.380 nan 0.000 0.445 335 V N -2.244 117.735 119.914 0.107 0.000 3.026 335 V HA -0.071 4.106 4.120 0.095 0.000 0.265 335 V C 1.394 177.509 176.094 0.035 0.000 1.121 335 V CA 1.299 63.629 62.300 0.050 0.000 1.142 335 V CB -0.703 31.132 31.823 0.019 0.000 0.730 335 V HN 0.250 nan 8.190 nan 0.000 0.503 336 E N 1.612 121.854 120.200 0.071 0.000 2.463 336 E HA -0.199 4.208 4.350 0.095 0.000 0.201 336 E C 2.069 178.650 176.600 -0.032 0.000 1.045 336 E CA 1.090 57.506 56.400 0.026 0.000 0.872 336 E CB -0.158 29.614 29.700 0.121 0.000 0.797 336 E HN 0.907 nan 8.360 nan 0.000 0.538 337 K N 0.847 121.243 120.400 -0.005 0.000 2.218 337 K HA -0.166 4.211 4.320 0.095 0.000 0.205 337 K C 2.006 178.588 176.600 -0.030 0.000 1.046 337 K CA 1.666 57.938 56.287 -0.026 0.000 0.933 337 K CB -0.739 31.753 32.500 -0.014 0.000 0.728 337 K HN 0.158 nan 8.250 nan 0.000 0.454 338 V N -0.357 119.541 119.914 -0.027 0.000 2.688 338 V HA -0.231 3.946 4.120 0.095 0.000 0.256 338 V C 2.442 178.514 176.094 -0.036 0.000 1.084 338 V CA 1.758 64.044 62.300 -0.023 0.000 1.103 338 V CB -0.898 30.915 31.823 -0.017 0.000 0.688 338 V HN 0.462 nan 8.190 nan 0.000 0.480 339 M N 0.867 120.419 119.600 -0.080 0.000 2.279 339 M HA -0.130 4.407 4.480 0.095 0.000 0.264 339 M C 1.928 178.194 176.300 -0.058 0.000 1.062 339 M CA 1.889 57.122 55.300 -0.112 0.000 1.099 339 M CB -0.776 31.661 32.600 -0.273 0.000 1.394 339 M HN 0.471 nan 8.290 nan 0.000 0.426 340 K N 0.038 120.414 120.400 -0.040 0.000 2.001 340 K HA -0.161 4.216 4.320 0.095 0.000 0.208 340 K C 2.167 178.775 176.600 0.012 0.000 1.048 340 K CA 1.668 57.949 56.287 -0.010 0.000 0.932 340 K CB -0.301 32.193 32.500 -0.009 0.000 0.715 340 K HN 0.505 nan 8.250 nan 0.000 0.437 341 Q N 0.138 119.946 119.800 0.012 0.000 2.187 341 Q HA -0.079 4.318 4.340 0.095 0.000 0.199 341 Q C 2.088 178.106 176.000 0.031 0.000 0.957 341 Q CA 1.190 57.007 55.803 0.023 0.000 0.857 341 Q CB -0.014 28.736 28.738 0.021 0.000 0.929 341 Q HN 0.407 nan 8.270 nan 0.000 0.453 342 G N 0.270 109.086 108.800 0.027 0.000 2.480 342 G HA2 -0.254 3.763 3.960 0.095 0.000 0.216 342 G HA3 -0.254 3.763 3.960 0.095 0.000 0.216 342 G C 1.392 176.339 174.900 0.078 0.000 1.200 342 G CA 1.134 46.261 45.100 0.044 0.000 0.782 342 G HN 0.286 nan 8.290 nan 0.000 0.554 343 V N 0.813 120.780 119.914 0.089 0.000 2.407 343 V HA -0.243 3.934 4.120 0.095 0.000 0.248 343 V C 2.777 178.954 176.094 0.138 0.000 1.055 343 V CA 2.284 64.679 62.300 0.158 0.000 1.049 343 V CB -0.490 31.437 31.823 0.174 0.000 0.662 343 V HN 0.538 nan 8.190 nan 0.000 0.455 344 Q N 0.173 120.024 119.800 0.085 0.000 2.061 344 Q HA -0.263 4.134 4.340 0.095 0.000 0.204 344 Q C 2.344 178.381 176.000 0.061 0.000 0.984 344 Q CA 1.913 57.754 55.803 0.062 0.000 0.846 344 Q CB -0.048 28.710 28.738 0.034 0.000 0.902 344 Q HN 0.613 nan 8.270 nan 0.000 0.421 345 K N 0.059 120.493 120.400 0.057 0.000 2.026 345 K HA -0.179 4.197 4.320 0.095 0.000 0.208 345 K C 2.230 178.859 176.600 0.050 0.000 1.048 345 K CA 1.588 57.904 56.287 0.047 0.000 0.929 345 K CB -0.172 32.351 32.500 0.039 0.000 0.713 345 K HN 0.368 nan 8.250 nan 0.000 0.439 346 Q N 0.658 120.497 119.800 0.065 0.000 2.050 346 Q HA -0.164 4.233 4.340 0.095 0.000 0.202 346 Q C 2.195 178.233 176.000 0.062 0.000 0.980 346 Q CA 1.203 57.039 55.803 0.056 0.000 0.840 346 Q CB -0.161 28.627 28.738 0.083 0.000 0.898 346 Q HN 0.130 nan 8.270 nan 0.000 0.424 347 L N 0.575 121.860 121.223 0.103 0.000 2.072 347 L HA -0.174 4.223 4.340 0.095 0.000 0.205 347 L C 2.320 179.231 176.870 0.068 0.000 1.079 347 L CA 1.839 56.746 54.840 0.112 0.000 0.752 347 L CB -0.512 41.654 42.059 0.177 0.000 0.906 347 L HN 0.133 nan 8.230 nan 0.000 0.436 348 Q N -0.135 119.700 119.800 0.057 0.000 2.124 348 Q HA -0.257 4.140 4.340 0.095 0.000 0.202 348 Q C 2.197 178.215 176.000 0.030 0.000 0.977 348 Q CA 2.071 57.900 55.803 0.044 0.000 0.850 348 Q CB -0.219 28.550 28.738 0.051 0.000 0.901 348 Q HN 0.638 nan 8.270 nan 0.000 0.429 349 E N -0.608 119.608 120.200 0.028 0.000 2.051 349 E HA -0.223 4.184 4.350 0.095 0.000 0.192 349 E C 1.650 178.256 176.600 0.010 0.000 0.991 349 E CA 1.077 57.486 56.400 0.015 0.000 0.799 349 E CB 0.082 29.789 29.700 0.011 0.000 0.748 349 E HN 0.133 nan 8.360 nan 0.000 0.449 350 K N 0.277 120.686 120.400 0.015 0.000 2.002 350 K HA -0.139 4.238 4.320 0.095 0.000 0.209 350 K C 2.355 178.962 176.600 0.012 0.000 1.048 350 K CA 1.485 57.778 56.287 0.011 0.000 0.930 350 K CB -0.736 31.775 32.500 0.018 0.000 0.714 350 K HN 0.300 nan 8.250 nan 0.000 0.438 351 V N -0.351 119.575 119.914 0.019 0.000 2.515 351 V HA -0.182 3.995 4.120 0.095 0.000 0.250 351 V C 1.457 177.553 176.094 0.003 0.000 1.058 351 V CA 1.992 64.299 62.300 0.013 0.000 1.064 351 V CB -0.488 31.343 31.823 0.015 0.000 0.675 351 V HN 0.016 nan 8.190 nan 0.000 0.461 352 D N 1.403 121.804 120.400 0.002 0.000 2.144 352 D HA 0.026 4.723 4.640 0.095 0.000 0.200 352 D C 2.308 178.605 176.300 -0.005 0.000 0.978 352 D CA 1.785 55.782 54.000 -0.005 0.000 0.833 352 D CB -0.383 40.414 40.800 -0.006 0.000 0.961 352 D HN 0.592 nan 8.370 nan 0.000 0.470 353 A N 0.991 123.809 122.820 -0.003 0.000 1.902 353 A HA -0.150 4.227 4.320 0.095 0.000 0.217 353 A C 1.860 179.441 177.584 -0.004 0.000 1.181 353 A CA 1.205 53.239 52.037 -0.005 0.000 0.623 353 A CB -0.192 18.805 19.000 -0.005 0.000 0.818 353 A HN 0.006 nan 8.150 nan 0.000 0.443 354 K N -0.300 120.099 120.400 -0.002 0.000 2.487 354 K HA 0.020 4.397 4.320 0.095 0.000 0.192 354 K C -0.272 176.327 176.600 -0.003 0.000 1.027 354 K CA 0.236 56.522 56.287 -0.001 0.000 1.054 354 K CB 0.128 32.630 32.500 0.003 0.000 0.824 354 K HN 0.421 nan 8.250 nan 0.000 0.510 355 K N 0.479 120.876 120.400 -0.006 0.000 3.117 355 K HA -0.162 4.215 4.320 0.095 0.000 0.269 355 K C -0.481 176.113 176.600 -0.011 0.000 1.098 355 K CA 0.519 56.800 56.287 -0.009 0.000 0.785 355 K CB -2.327 30.168 32.500 -0.008 0.000 1.242 355 K HN 0.246 nan 8.250 nan 0.000 0.491 356 L N 1.975 123.192 121.223 -0.011 0.000 2.264 356 L HA 0.185 4.582 4.340 0.095 0.000 0.289 356 L C 0.805 177.661 176.870 -0.024 0.000 1.044 356 L CA -0.870 53.962 54.840 -0.013 0.000 0.807 356 L CB 0.749 42.803 42.059 -0.008 0.000 1.192 356 L HN 0.132 nan 8.230 nan 0.000 0.425 357 N N 3.920 122.601 118.700 -0.031 0.000 2.448 357 N HA 0.276 5.073 4.740 0.095 0.000 0.250 357 N C -0.937 174.532 175.510 -0.069 0.000 1.136 357 N CA -0.271 52.750 53.050 -0.048 0.000 0.953 357 N CB 1.389 39.846 38.487 -0.049 0.000 1.251 357 N HN 0.350 nan 8.380 nan 0.000 0.502 358 V N 2.478 122.353 119.914 -0.066 0.000 2.851 358 V HA 0.311 4.488 4.120 0.095 0.000 0.307 358 V C -1.505 174.571 176.094 -0.031 0.000 1.129 358 V CA -0.886 61.365 62.300 -0.082 0.000 0.932 358 V CB 1.877 33.672 31.823 -0.047 0.000 1.024 358 V HN 0.895 nan 8.190 nan 0.000 0.426 359 H N 6.731 125.673 119.070 -0.214 0.000 2.488 359 H HA 0.543 5.156 4.556 0.095 0.000 0.322 359 H C -0.838 174.374 175.328 -0.193 0.000 1.078 359 H CA -1.050 54.883 56.048 -0.192 0.000 1.260 359 H CB 1.354 31.033 29.762 -0.139 0.000 1.425 359 H HN 0.514 nan 8.280 nan 0.000 0.471 360 I N 6.018 126.485 120.570 -0.172 0.000 2.331 360 I HA 0.173 4.400 4.170 0.095 0.000 0.292 360 I C 0.314 176.132 176.117 -0.499 0.000 0.998 360 I CA -0.340 60.836 61.300 -0.206 0.000 1.267 360 I CB 0.781 38.757 38.000 -0.040 0.000 1.386 360 I HN 0.644 nan 8.210 nan 0.000 0.476 361 H N 3.893 122.845 119.070 -0.195 0.000 2.670 361 H HA 0.753 5.366 4.556 0.095 0.000 0.361 361 H C -0.574 174.702 175.328 -0.088 0.000 1.169 361 H CA -0.900 55.028 56.048 -0.199 0.000 1.198 361 H CB 2.517 32.163 29.762 -0.193 0.000 1.700 361 H HN 0.681 nan 8.280 nan 0.000 0.542 362 A N 1.359 124.221 122.820 0.070 0.000 2.342 362 A HA 0.331 4.708 4.320 0.095 0.000 0.323 362 A C 0.108 177.713 177.584 0.034 0.000 1.125 362 A CA -0.649 51.411 52.037 0.039 0.000 0.785 362 A CB 1.283 20.301 19.000 0.029 0.000 1.221 362 A HN 0.574 nan 8.150 nan 0.000 0.463 363 S N 0.894 116.604 115.700 0.016 0.000 2.510 363 S HA 0.109 4.636 4.470 0.095 0.000 0.279 363 S C 0.618 175.225 174.600 0.011 0.000 1.284 363 S CA -0.271 57.930 58.200 0.002 0.000 1.059 363 S CB 0.326 63.521 63.200 -0.007 0.000 0.901 363 S HN 0.601 nan 8.310 nan 0.000 0.491 364 Q N 3.412 123.218 119.800 0.010 0.000 2.403 364 Q HA 0.226 4.623 4.340 0.095 0.000 0.203 364 Q C -0.108 175.914 176.000 0.036 0.000 0.932 364 Q CA 0.237 56.054 55.803 0.023 0.000 0.945 364 Q CB -0.113 28.635 28.738 0.017 0.000 1.045 364 Q HN 0.646 nan 8.270 nan 0.000 0.511 365 L N 1.266 122.506 121.223 0.027 0.000 2.331 365 L HA 0.126 4.523 4.340 0.095 0.000 0.278 365 L C 0.718 177.628 176.870 0.067 0.000 1.106 365 L CA -0.189 54.677 54.840 0.043 0.000 0.824 365 L CB 0.537 42.606 42.059 0.017 0.000 1.142 365 L HN 0.109 nan 8.230 nan 0.000 0.443 366 H N 2.490 121.562 119.070 0.003 0.000 2.742 366 H HA 0.077 4.690 4.556 0.095 0.000 0.302 366 H C 0.160 175.492 175.328 0.007 0.000 1.069 366 H CA 0.209 56.263 56.048 0.010 0.000 1.446 366 H CB 1.107 30.877 29.762 0.013 0.000 1.462 366 H HN 0.738 nan 8.280 nan 0.000 0.499 367 T N 0.830 115.209 114.554 -0.291 0.000 3.215 367 T HA 0.007 4.413 4.350 0.095 0.000 0.271 367 T C 0.240 174.809 174.700 -0.219 0.000 1.012 367 T CA -0.788 61.206 62.100 -0.175 0.000 0.899 367 T CB 0.047 68.857 68.868 -0.095 0.000 1.089 367 T HN 0.404 nan 8.240 nan 0.000 0.552 368 D N 2.929 123.104 120.400 -0.375 0.000 2.348 368 D HA 0.230 4.927 4.640 0.095 0.000 0.253 368 D C -1.298 174.953 176.300 -0.080 0.000 1.161 368 D CA -2.064 51.850 54.000 -0.143 0.000 0.876 368 D CB 1.974 42.775 40.800 0.002 0.000 1.160 368 D HN 0.064 nan 8.370 nan 0.000 0.459 369 P HA 0.056 nan 4.420 nan 0.000 0.225 369 P C -0.089 177.001 177.300 -0.350 0.000 1.156 369 P CA 0.441 63.319 63.100 -0.370 0.000 0.787 369 P CB 0.080 31.389 31.700 -0.650 0.000 0.802 370 F N -0.009 119.982 119.950 0.067 0.000 2.404 370 F HA 0.390 4.973 4.527 0.095 0.000 0.339 370 F C 0.894 176.776 175.800 0.138 0.000 1.105 370 F CA -0.945 57.092 58.000 0.061 0.000 1.087 370 F CB 1.013 40.039 39.000 0.044 0.000 1.143 370 F HN -0.350 nan 8.300 nan 0.000 0.491 371 I N 3.472 124.216 120.570 0.289 0.000 2.406 371 I HA 0.256 4.483 4.170 0.095 0.000 0.290 371 I C -0.828 175.407 176.117 0.198 0.000 0.999 371 I CA -0.686 60.765 61.300 0.250 0.000 1.124 371 I CB 1.289 39.377 38.000 0.146 0.000 1.289 371 I HN 0.375 nan 8.210 nan 0.000 0.441 372 F N 6.520 126.518 119.950 0.080 0.000 2.456 372 F HA 0.402 4.986 4.527 0.096 0.000 0.358 372 F C 0.537 176.354 175.800 0.027 0.000 1.095 372 F CA -0.132 57.892 58.000 0.041 0.000 1.216 372 F CB 1.100 40.112 39.000 0.021 0.000 1.125 372 F HN 0.160 nan 8.300 nan 0.000 0.549 373 V N 0.000 119.981 119.914 0.111 0.000 2.409 373 V HA 0.000 4.177 4.120 0.095 0.000 0.244 373 V CA 0.000 62.346 62.300 0.077 0.000 1.235 373 V CB 0.000 31.845 31.823 0.036 0.000 1.184 373 V HN 0.000 nan 8.190 nan 0.000 0.556