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 2a9f_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKNQLGQLAL EQAKTFGGKL EVQPKVDIKT KHDLSIAYTP GVASVSSAIA DATA SEQUENCE KDKTLAYDLT TKKNTVAVIS DGTAVLGLGD IGPEAAMPVM EGKAALFKAF DATA SEQUENCE AGVDAIPIVL DTKDTEEIIS IVKALAPTFG GINLEDISAP RCFEIEQRLI DATA SEQUENCE KECHIPVFHD DQHGTAIVVL AAIFNSLKLL KKSLDEVSIV VNGGGSAGLS DATA SEQUENCE ITRKLLAAGA TKVTVVDKFG IINEQEAAQL APXXXDIAKV TNREFKSGTL DATA SEQUENCE EDALEGADIF IGVSAPGVLK AEWISKMAAR PVIFAMANPI PEIYPDEALE DATA SEQUENCE AGAYIVGTGR SDFPNQINNV LAFPGIFRGA LDARAKTITV EMQIAAAKGI DATA SEQUENCE ASLVPDDALS TTNIIPDAFK EGVAEIVAKS VRSVVL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.867 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 3 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 4 K N 1.112 121.510 120.400 -0.004 0.000 2.267 4 K HA 0.406 4.726 4.320 -0.000 0.000 0.226 4 K C -0.613 175.985 176.600 -0.003 0.000 1.767 4 K CA 0.374 56.659 56.287 -0.003 0.000 0.718 4 K CB -1.805 30.694 32.500 -0.002 0.000 1.393 4 K HN 0.969 nan 8.250 nan 0.000 0.367 5 N N 0.591 119.289 118.700 -0.003 0.000 2.493 5 N HA 0.484 5.224 4.740 -0.000 0.000 0.275 5 N C 0.720 176.229 175.510 -0.001 0.000 1.186 5 N CA -0.123 52.926 53.050 -0.003 0.000 0.978 5 N CB 1.180 39.664 38.487 -0.004 0.000 1.184 5 N HN 0.566 nan 8.380 nan 0.000 0.487 6 Q N 0.395 120.195 119.800 -0.000 0.000 2.258 6 Q HA 0.330 4.669 4.340 -0.000 0.000 0.173 6 Q C 0.169 176.171 176.000 0.002 0.000 0.618 6 Q CA -0.167 55.637 55.803 0.002 0.000 0.841 6 Q CB 0.643 29.382 28.738 0.002 0.000 1.177 6 Q HN 0.444 nan 8.270 nan 0.000 0.441 7 L N -2.385 118.840 121.223 0.002 0.000 1.281 7 L HA 0.312 4.652 4.340 -0.000 0.000 0.103 7 L C 1.120 177.993 176.870 0.004 0.000 1.394 7 L CA 2.666 57.508 54.840 0.003 0.000 1.209 7 L CB -0.597 41.465 42.059 0.005 0.000 2.477 7 L HN 0.614 nan 8.230 nan 0.000 0.465 8 G N 0.471 109.274 108.800 0.005 0.000 3.444 8 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.222 8 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.222 8 G C 0.522 175.428 174.900 0.009 0.000 1.358 8 G CA 0.442 45.546 45.100 0.007 0.000 0.880 8 G HN 0.521 nan 8.290 nan 0.000 0.555 9 Q N 0.823 120.629 119.800 0.009 0.000 2.401 9 Q HA 0.202 4.542 4.340 -0.000 0.000 0.202 9 Q C 1.856 177.863 176.000 0.012 0.000 0.914 9 Q CA 0.771 56.580 55.803 0.010 0.000 1.006 9 Q CB -0.416 28.327 28.738 0.009 0.000 1.041 9 Q HN 0.808 nan 8.270 nan 0.000 0.501 10 L N -0.707 120.524 121.223 0.013 0.000 2.672 10 L HA 0.277 4.617 4.340 -0.000 0.000 0.236 10 L C 0.470 177.352 176.870 0.020 0.000 1.186 10 L CA -0.180 54.669 54.840 0.015 0.000 0.977 10 L CB -0.033 42.033 42.059 0.012 0.000 1.203 10 L HN 0.021 nan 8.230 nan 0.000 0.448 11 A N 0.516 123.350 122.820 0.024 0.000 3.052 11 A HA 0.110 4.430 4.320 -0.000 0.000 0.266 11 A C 0.986 178.593 177.584 0.038 0.000 1.855 11 A CA -0.006 52.052 52.037 0.035 0.000 1.473 11 A CB -0.353 18.668 19.000 0.035 0.000 1.038 11 A HN 0.543 nan 8.150 nan 0.000 0.619 12 L N 0.921 122.165 121.223 0.035 0.000 2.513 12 L HA 0.120 4.460 4.340 -0.000 0.000 0.222 12 L C 2.049 178.947 176.870 0.046 0.000 1.096 12 L CA 1.715 56.576 54.840 0.034 0.000 0.857 12 L CB -0.329 41.744 42.059 0.023 0.000 1.026 12 L HN 0.737 nan 8.230 nan 0.000 0.469 13 E N -1.200 119.030 120.200 0.049 0.000 2.347 13 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 13 E C 1.717 178.380 176.600 0.105 0.000 1.008 13 E CA 0.776 57.208 56.400 0.053 0.000 0.852 13 E CB -0.442 29.280 29.700 0.038 0.000 0.783 13 E HN 0.672 nan 8.360 nan 0.000 0.505 14 Q N 0.620 120.503 119.800 0.138 0.000 2.369 14 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 14 Q C 1.878 178.046 176.000 0.279 0.000 0.963 14 Q CA 1.029 56.982 55.803 0.250 0.000 0.894 14 Q CB 0.044 28.857 28.738 0.125 0.000 0.965 14 Q HN 0.412 nan 8.270 nan 0.000 0.475 15 A N 0.625 123.537 122.820 0.153 0.000 1.887 15 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 15 A C 1.961 179.618 177.584 0.121 0.000 1.198 15 A CA 1.145 53.258 52.037 0.126 0.000 0.628 15 A CB -0.287 18.752 19.000 0.064 0.000 0.847 15 A HN 0.215 nan 8.150 nan 0.000 0.449 16 K N 0.117 120.562 120.400 0.075 0.000 2.044 16 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 16 K C 1.870 178.466 176.600 -0.006 0.000 1.049 16 K CA 2.566 58.870 56.287 0.029 0.000 0.927 16 K CB -0.934 31.573 32.500 0.012 0.000 0.713 16 K HN 0.392 nan 8.250 nan 0.000 0.443 17 T N -0.294 114.239 114.554 -0.035 0.000 2.821 17 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 17 T C 1.017 175.461 174.700 -0.427 0.000 1.046 17 T CA 1.535 63.472 62.100 -0.273 0.000 1.139 17 T CB -0.238 68.353 68.868 -0.462 0.000 0.871 17 T HN 0.189 nan 8.240 nan 0.000 0.454 18 F N 0.262 120.210 119.950 -0.003 0.000 2.678 18 F HA 0.447 4.974 4.527 -0.000 0.000 0.305 18 F C 1.571 177.368 175.800 -0.005 0.000 1.090 18 F CA -0.646 57.352 58.000 -0.004 0.000 1.272 18 F CB -0.174 38.825 39.000 -0.003 0.000 1.060 18 F HN 0.166 nan 8.300 nan 0.000 0.576 19 G N 1.205 110.088 108.800 0.138 0.000 2.374 19 G HA2 0.210 4.170 3.960 -0.000 0.000 0.289 19 G HA3 0.210 4.170 3.960 -0.000 0.000 0.289 19 G C 0.621 175.572 174.900 0.086 0.000 1.004 19 G CA 0.328 45.476 45.100 0.081 0.000 1.292 19 G HN 1.160 nan 8.290 nan 0.000 0.502 20 G N -0.503 108.350 108.800 0.088 0.000 2.631 20 G HA2 0.078 4.038 3.960 -0.000 0.000 0.504 20 G HA3 0.078 4.038 3.960 -0.000 0.000 0.504 20 G C 0.290 175.220 174.900 0.049 0.000 1.306 20 G CA 0.318 45.450 45.100 0.052 0.000 0.897 20 G HN 1.059 nan 8.290 nan 0.000 0.520 21 K N -0.802 119.597 120.400 -0.002 0.000 2.440 21 K HA 0.379 4.699 4.320 -0.000 0.000 0.207 21 K C 0.834 177.404 176.600 -0.050 0.000 1.112 21 K CA -0.064 56.190 56.287 -0.055 0.000 1.036 21 K CB 0.776 33.230 32.500 -0.077 0.000 0.935 21 K HN 0.361 nan 8.250 nan 0.000 0.564 22 L N 0.933 122.143 121.223 -0.020 0.000 2.332 22 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 22 L C -0.448 176.422 176.870 -0.000 0.000 1.016 22 L CA -0.736 54.094 54.840 -0.016 0.000 0.809 22 L CB 1.747 43.795 42.059 -0.017 0.000 1.280 22 L HN 0.039 nan 8.230 nan 0.000 0.447 23 E N 0.067 120.267 120.200 0.000 0.000 2.392 23 E HA 0.467 4.817 4.350 -0.000 0.000 0.279 23 E C -1.989 174.613 176.600 0.003 0.000 0.964 23 E CA -0.630 55.775 56.400 0.008 0.000 0.777 23 E CB 2.886 32.595 29.700 0.016 0.000 1.249 23 E HN 0.241 nan 8.360 nan 0.000 0.449 24 V N 3.681 123.596 119.914 0.002 0.000 2.357 24 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 24 V C -0.565 175.528 176.094 -0.002 0.000 1.018 24 V CA -0.704 61.594 62.300 -0.002 0.000 0.841 24 V CB 1.357 33.176 31.823 -0.007 0.000 0.991 24 V HN 0.540 nan 8.190 nan 0.000 0.437 25 Q N 4.550 124.350 119.800 -0.000 0.000 2.333 25 Q HA 0.538 4.878 4.340 -0.000 0.000 0.267 25 Q C -2.483 173.516 176.000 -0.002 0.000 1.012 25 Q CA -1.802 54.001 55.803 0.000 0.000 0.824 25 Q CB 2.367 31.108 28.738 0.005 0.000 1.290 25 Q HN 0.517 nan 8.270 nan 0.000 0.449 26 P HA 0.190 nan 4.420 nan 0.000 0.279 26 P C -0.012 177.288 177.300 -0.001 0.000 1.239 26 P CA -0.330 62.766 63.100 -0.006 0.000 0.789 26 P CB 0.688 32.382 31.700 -0.011 0.000 0.933 27 K N 0.211 120.612 120.400 0.001 0.000 2.399 27 K HA 0.339 4.659 4.320 -0.000 0.000 0.204 27 K C -0.174 176.428 176.600 0.005 0.000 1.023 27 K CA -0.278 56.013 56.287 0.005 0.000 1.127 27 K CB 0.380 32.885 32.500 0.008 0.000 0.856 27 K HN 0.108 nan 8.250 nan 0.000 0.514 28 V N 1.073 120.988 119.914 0.002 0.000 2.960 28 V HA 0.181 4.301 4.120 -0.000 0.000 0.315 28 V C -0.626 175.468 176.094 0.001 0.000 1.087 28 V CA -0.977 61.323 62.300 0.001 0.000 0.982 28 V CB 2.075 33.897 31.823 -0.002 0.000 1.039 28 V HN 0.183 nan 8.190 nan 0.000 0.437 29 D N 2.284 122.685 120.400 0.001 0.000 2.389 29 D HA 0.321 4.961 4.640 -0.000 0.000 0.247 29 D C 0.373 176.673 176.300 -0.000 0.000 1.128 29 D CA 0.457 54.459 54.000 0.004 0.000 0.884 29 D CB 0.849 41.655 40.800 0.009 0.000 1.194 29 D HN 0.563 nan 8.370 nan 0.000 0.441 30 I N -0.872 119.700 120.570 0.003 0.000 3.768 30 I HA 0.143 4.313 4.170 -0.000 0.000 0.328 30 I C 0.583 176.703 176.117 0.005 0.000 1.413 30 I CA -0.526 60.774 61.300 0.001 0.000 1.003 30 I CB 0.229 38.224 38.000 -0.008 0.000 1.727 30 I HN 0.009 nan 8.210 nan 0.000 0.657 31 K N 1.750 122.158 120.400 0.013 0.000 2.393 31 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 31 K C 0.787 177.402 176.600 0.024 0.000 1.026 31 K CA 0.810 57.106 56.287 0.015 0.000 1.064 31 K CB 0.239 32.749 32.500 0.016 0.000 0.833 31 K HN 0.592 nan 8.250 nan 0.000 0.521 32 T N -2.559 112.016 114.554 0.035 0.000 2.901 32 T HA 0.299 4.649 4.350 -0.000 0.000 0.293 32 T C 0.653 175.389 174.700 0.060 0.000 1.084 32 T CA -1.003 61.128 62.100 0.051 0.000 1.008 32 T CB 2.170 71.084 68.868 0.077 0.000 1.170 32 T HN -0.194 nan 8.240 nan 0.000 0.509 33 K N -0.052 120.389 120.400 0.067 0.000 2.160 33 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 33 K C 1.935 178.596 176.600 0.101 0.000 1.047 33 K CA 1.855 58.184 56.287 0.071 0.000 0.930 33 K CB -0.591 31.947 32.500 0.064 0.000 0.720 33 K HN 0.804 nan 8.250 nan 0.000 0.450 34 H N -0.676 118.403 119.070 0.015 0.000 2.395 34 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 34 H C 0.865 176.204 175.328 0.018 0.000 1.070 34 H CA 1.446 57.502 56.048 0.014 0.000 1.356 34 H CB 0.366 30.134 29.762 0.010 0.000 1.401 34 H HN 0.268 nan 8.280 nan 0.000 0.524 35 D N 0.807 121.202 120.400 -0.009 0.000 2.117 35 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 35 D C 2.396 178.669 176.300 -0.046 0.000 0.982 35 D CA 0.653 54.614 54.000 -0.064 0.000 0.828 35 D CB -0.139 40.662 40.800 0.000 0.000 0.967 35 D HN 0.406 nan 8.370 nan 0.000 0.464 36 L N 0.913 122.138 121.223 0.003 0.000 2.376 36 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 36 L C 2.170 179.066 176.870 0.044 0.000 1.133 36 L CA 0.777 55.644 54.840 0.045 0.000 0.816 36 L CB -0.417 41.682 42.059 0.067 0.000 0.933 36 L HN -0.003 nan 8.230 nan 0.000 0.449 37 S N -0.934 114.759 115.700 -0.012 0.000 2.562 37 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 37 S C 1.657 176.218 174.600 -0.065 0.000 0.975 37 S CA 0.314 58.498 58.200 -0.028 0.000 0.918 37 S CB -0.132 63.057 63.200 -0.017 0.000 0.772 37 S HN 0.407 nan 8.310 nan 0.000 0.531 38 I N 0.816 121.332 120.570 -0.090 0.000 2.947 38 I HA 0.243 4.413 4.170 -0.000 0.000 0.263 38 I C 2.662 178.757 176.117 -0.036 0.000 1.130 38 I CA 0.711 61.956 61.300 -0.092 0.000 1.448 38 I CB -0.289 37.619 38.000 -0.154 0.000 1.222 38 I HN 0.347 nan 8.210 nan 0.000 0.453 39 A N -0.488 122.330 122.820 -0.003 0.000 2.119 39 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 39 A C 0.968 178.636 177.584 0.141 0.000 1.152 39 A CA 1.234 53.298 52.037 0.044 0.000 0.708 39 A CB -0.111 18.910 19.000 0.035 0.000 0.805 39 A HN 0.444 nan 8.150 nan 0.000 0.460 40 Y N -2.296 117.979 120.300 -0.042 0.000 3.246 40 Y HA 0.307 4.857 4.550 -0.000 0.000 0.281 40 Y C 1.897 177.778 175.900 -0.030 0.000 1.948 40 Y CA 0.069 58.149 58.100 -0.034 0.000 1.035 40 Y CB -0.129 38.315 38.460 -0.028 0.000 1.620 40 Y HN 0.151 nan 8.280 nan 0.000 0.500 41 T N 1.895 115.970 114.554 -0.798 0.000 2.094 41 T HA -0.295 4.055 4.350 -0.000 0.000 0.168 41 T C -1.182 173.347 174.700 -0.285 0.000 1.703 41 T CA 3.123 64.892 62.100 -0.551 0.000 0.917 41 T CB -2.334 66.441 68.868 -0.154 0.000 0.769 41 T HN 0.660 nan 8.240 nan 0.000 0.444 42 P HA 0.039 nan 4.420 nan 0.000 0.206 42 P C 1.833 179.074 177.300 -0.099 0.000 1.212 42 P CA 1.894 64.933 63.100 -0.101 0.000 0.919 42 P CB -0.848 30.820 31.700 -0.053 0.000 0.755 43 G N 0.346 109.100 108.800 -0.077 0.000 2.476 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 43 G C 1.846 176.702 174.900 -0.074 0.000 1.164 43 G CA 1.164 46.225 45.100 -0.066 0.000 0.768 43 G HN 0.278 nan 8.290 nan 0.000 0.560 44 V N 1.517 121.375 119.914 -0.092 0.000 2.527 44 V HA -0.193 3.927 4.120 -0.000 0.000 0.255 44 V C 3.108 179.144 176.094 -0.096 0.000 1.081 44 V CA 2.485 64.731 62.300 -0.090 0.000 1.092 44 V CB -0.713 31.041 31.823 -0.115 0.000 0.673 44 V HN 0.501 nan 8.190 nan 0.000 0.470 45 A N -0.071 122.681 122.820 -0.113 0.000 2.024 45 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 45 A C 2.427 179.973 177.584 -0.063 0.000 1.164 45 A CA 2.207 54.188 52.037 -0.094 0.000 0.643 45 A CB -0.645 18.299 19.000 -0.094 0.000 0.806 45 A HN 0.889 nan 8.150 nan 0.000 0.451 46 S N -1.084 114.584 115.700 -0.054 0.000 2.501 46 S HA 0.040 4.510 4.470 -0.000 0.000 0.220 46 S C 1.516 176.096 174.600 -0.034 0.000 0.997 46 S CA 0.869 59.046 58.200 -0.039 0.000 0.919 46 S CB -0.230 62.951 63.200 -0.033 0.000 0.778 46 S HN 0.211 nan 8.310 nan 0.000 0.523 47 V N 1.686 121.578 119.914 -0.037 0.000 2.488 47 V HA -0.053 4.066 4.120 -0.000 0.000 0.246 47 V C 2.768 178.842 176.094 -0.033 0.000 1.046 47 V CA 1.760 64.041 62.300 -0.031 0.000 1.053 47 V CB -0.998 30.807 31.823 -0.030 0.000 0.679 47 V HN 0.495 nan 8.190 nan 0.000 0.458 48 S N 0.017 115.692 115.700 -0.041 0.000 2.356 48 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 48 S C 2.316 176.895 174.600 -0.035 0.000 1.032 48 S CA 1.819 59.995 58.200 -0.041 0.000 1.005 48 S CB -0.288 62.882 63.200 -0.049 0.000 0.867 48 S HN 0.565 nan 8.310 nan 0.000 0.449 49 S N 1.344 117.023 115.700 -0.034 0.000 2.359 49 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 49 S C 2.223 176.810 174.600 -0.022 0.000 1.035 49 S CA 1.129 59.312 58.200 -0.028 0.000 1.018 49 S CB -0.526 62.658 63.200 -0.028 0.000 0.876 49 S HN 0.603 nan 8.310 nan 0.000 0.448 50 A N 1.267 124.075 122.820 -0.020 0.000 1.908 50 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 50 A C 2.035 179.611 177.584 -0.013 0.000 1.181 50 A CA 1.386 53.415 52.037 -0.014 0.000 0.627 50 A CB -0.719 18.275 19.000 -0.011 0.000 0.818 50 A HN 0.541 nan 8.150 nan 0.000 0.445 51 I N -0.359 120.200 120.570 -0.019 0.000 2.394 51 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 51 I C 2.838 178.942 176.117 -0.022 0.000 1.136 51 I CA 0.875 62.162 61.300 -0.021 0.000 1.425 51 I CB -0.345 37.635 38.000 -0.032 0.000 1.079 51 I HN 0.346 nan 8.210 nan 0.000 0.425 52 A N 0.809 123.615 122.820 -0.024 0.000 2.019 52 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 52 A C 2.294 179.867 177.584 -0.017 0.000 1.164 52 A CA 1.492 53.515 52.037 -0.023 0.000 0.644 52 A CB -0.298 18.687 19.000 -0.024 0.000 0.805 52 A HN 0.345 nan 8.150 nan 0.000 0.449 53 K N -1.348 119.044 120.400 -0.014 0.000 2.211 53 K HA -0.000 4.319 4.320 -0.000 0.000 0.201 53 K C -0.299 176.298 176.600 -0.005 0.000 1.052 53 K CA 0.840 57.122 56.287 -0.009 0.000 0.973 53 K CB 0.306 32.801 32.500 -0.008 0.000 0.766 53 K HN 0.338 nan 8.250 nan 0.000 0.466 54 D N 0.424 120.822 120.400 -0.004 0.000 2.358 54 D HA 0.122 4.762 4.640 -0.000 0.000 0.253 54 D C -0.182 176.120 176.300 0.004 0.000 1.288 54 D CA -0.183 53.819 54.000 0.003 0.000 0.950 54 D CB 0.882 41.687 40.800 0.008 0.000 1.197 54 D HN -0.166 nan 8.370 nan 0.000 0.550 55 K N 0.815 121.216 120.400 0.001 0.000 2.442 55 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 55 K C 1.310 177.923 176.600 0.022 0.000 1.042 55 K CA 0.797 57.080 56.287 -0.005 0.000 0.958 55 K CB 0.271 32.759 32.500 -0.020 0.000 0.766 55 K HN 0.323 nan 8.250 nan 0.000 0.474 56 T N 1.721 116.304 114.554 0.048 0.000 2.951 56 T HA -0.000 4.350 4.350 -0.000 0.000 0.268 56 T C 1.626 176.395 174.700 0.115 0.000 1.073 56 T CA 0.622 62.784 62.100 0.104 0.000 1.134 56 T CB -0.033 68.882 68.868 0.079 0.000 0.884 56 T HN 0.170 nan 8.240 nan 0.000 0.479 57 L N 1.028 122.286 121.223 0.059 0.000 2.349 57 L HA -0.083 4.257 4.340 -0.000 0.000 0.220 57 L C 2.942 179.833 176.870 0.034 0.000 1.130 57 L CA 0.623 55.492 54.840 0.047 0.000 0.791 57 L CB -0.809 41.262 42.059 0.019 0.000 0.918 57 L HN 0.259 nan 8.230 nan 0.000 0.444 58 A N -0.329 122.493 122.820 0.003 0.000 1.986 58 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 58 A C 1.960 179.478 177.584 -0.110 0.000 1.171 58 A CA 1.530 53.517 52.037 -0.084 0.000 0.640 58 A CB -0.736 18.168 19.000 -0.160 0.000 0.811 58 A HN 0.432 nan 8.150 nan 0.000 0.451 59 Y N -0.124 120.174 120.300 -0.004 0.000 2.509 59 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 59 Y C 1.603 177.505 175.900 0.004 0.000 1.133 59 Y CA 1.328 59.431 58.100 0.005 0.000 1.283 59 Y CB 0.114 38.583 38.460 0.014 0.000 1.001 59 Y HN 0.420 nan 8.280 nan 0.000 0.555 60 D N -1.185 119.294 120.400 0.130 0.000 2.379 60 D HA 0.051 4.691 4.640 -0.000 0.000 0.218 60 D C 1.333 177.656 176.300 0.039 0.000 1.006 60 D CA 0.795 54.843 54.000 0.080 0.000 0.893 60 D CB 0.010 40.847 40.800 0.062 0.000 1.019 60 D HN 0.235 nan 8.370 nan 0.000 0.503 61 L N 0.217 121.450 121.223 0.016 0.000 2.693 61 L HA 0.291 4.631 4.340 -0.000 0.000 0.235 61 L C 0.706 177.562 176.870 -0.024 0.000 1.127 61 L CA 0.069 54.907 54.840 -0.004 0.000 0.914 61 L CB 0.073 42.127 42.059 -0.009 0.000 1.193 61 L HN 0.031 nan 8.230 nan 0.000 0.502 62 T N -5.190 109.339 114.554 -0.041 0.000 2.864 62 T HA 0.210 4.559 4.350 -0.000 0.000 0.289 62 T C 0.965 175.625 174.700 -0.067 0.000 1.082 62 T CA 0.105 62.164 62.100 -0.068 0.000 1.009 62 T CB 1.617 70.418 68.868 -0.111 0.000 1.234 62 T HN 0.061 nan 8.240 nan 0.000 0.526 63 T N -1.807 112.699 114.554 -0.080 0.000 3.163 63 T HA 0.070 4.420 4.350 -0.000 0.000 0.260 63 T C 1.509 176.161 174.700 -0.079 0.000 1.156 63 T CA 0.566 62.629 62.100 -0.062 0.000 1.072 63 T CB -0.388 68.444 68.868 -0.060 0.000 0.937 63 T HN 0.739 nan 8.240 nan 0.000 0.528 64 K N 1.608 121.917 120.400 -0.150 0.000 2.281 64 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 64 K C 2.320 178.855 176.600 -0.108 0.000 1.046 64 K CA 1.078 57.243 56.287 -0.203 0.000 0.938 64 K CB -0.186 32.083 32.500 -0.385 0.000 0.737 64 K HN 0.426 nan 8.250 nan 0.000 0.458 65 K N 0.344 120.731 120.400 -0.022 0.000 2.103 65 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 65 K C 1.188 177.885 176.600 0.162 0.000 1.048 65 K CA 1.905 58.288 56.287 0.161 0.000 0.930 65 K CB 0.002 32.577 32.500 0.125 0.000 0.716 65 K HN 0.087 nan 8.250 nan 0.000 0.444 66 N N -0.206 118.550 118.700 0.093 0.000 2.143 66 N HA -0.006 4.734 4.740 -0.000 0.000 0.229 66 N C -1.494 174.051 175.510 0.058 0.000 1.294 66 N CA -0.123 52.980 53.050 0.088 0.000 0.883 66 N CB 1.158 39.688 38.487 0.071 0.000 1.148 66 N HN 0.148 nan 8.380 nan 0.000 0.511 67 T N -1.360 113.229 114.554 0.058 0.000 2.779 67 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 67 T C -0.336 174.416 174.700 0.086 0.000 0.987 67 T CA -0.549 61.586 62.100 0.057 0.000 0.966 67 T CB 1.393 70.321 68.868 0.101 0.000 0.933 67 T HN -0.186 nan 8.240 nan 0.000 0.442 68 V N 2.441 122.268 119.914 -0.144 0.000 2.815 68 V HA 0.844 4.964 4.120 -0.000 0.000 0.314 68 V C 0.436 176.179 176.094 -0.584 0.000 1.064 68 V CA -1.101 60.978 62.300 -0.368 0.000 0.952 68 V CB 1.803 33.160 31.823 -0.777 0.000 1.020 68 V HN 1.268 nan 8.190 nan 0.000 0.439 69 A N 2.884 125.210 122.820 -0.823 0.000 2.312 69 A HA 0.788 5.108 4.320 -0.000 0.000 0.326 69 A C -0.756 176.451 177.584 -0.628 0.000 1.172 69 A CA -0.486 50.971 52.037 -0.967 0.000 0.821 69 A CB 1.262 19.337 19.000 -1.542 0.000 1.166 69 A HN 0.678 nan 8.150 nan 0.000 0.493 70 V N 4.124 123.749 119.914 -0.481 0.000 2.328 70 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 70 V C -0.301 175.635 176.094 -0.263 0.000 1.021 70 V CA 0.045 62.144 62.300 -0.335 0.000 0.838 70 V CB 0.322 31.993 31.823 -0.253 0.000 0.999 70 V HN 0.690 nan 8.190 nan 0.000 0.447 71 I N 3.990 124.420 120.570 -0.233 0.000 2.530 71 I HA 0.755 4.925 4.170 -0.000 0.000 0.297 71 I C 0.049 176.071 176.117 -0.158 0.000 1.011 71 I CA -0.137 61.052 61.300 -0.184 0.000 1.107 71 I CB 2.150 40.046 38.000 -0.174 0.000 1.285 71 I HN 0.663 nan 8.210 nan 0.000 0.436 72 S N 2.421 118.047 115.700 -0.123 0.000 2.625 72 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 72 S C -1.083 173.472 174.600 -0.074 0.000 1.161 72 S CA -0.628 57.509 58.200 -0.106 0.000 0.820 72 S CB 1.784 64.923 63.200 -0.102 0.000 1.137 72 S HN 0.732 nan 8.310 nan 0.000 0.470 73 D N 0.019 120.383 120.400 -0.061 0.000 2.469 73 D HA 0.305 4.945 4.640 -0.000 0.000 0.215 73 D C 1.243 177.522 176.300 -0.036 0.000 1.154 73 D CA 0.442 54.416 54.000 -0.043 0.000 0.832 73 D CB -0.160 40.619 40.800 -0.035 0.000 1.008 73 D HN 1.308 nan 8.370 nan 0.000 0.506 74 G N 0.828 109.604 108.800 -0.041 0.000 2.187 74 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 74 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 74 G C 1.137 176.022 174.900 -0.024 0.000 1.000 74 G CA 1.221 46.302 45.100 -0.032 0.000 0.718 74 G HN 0.624 nan 8.290 nan 0.000 0.519 75 T N -4.093 110.446 114.554 -0.025 0.000 3.067 75 T HA 0.545 4.895 4.350 -0.000 0.000 0.257 75 T C 1.455 176.146 174.700 -0.016 0.000 1.105 75 T CA 1.394 63.483 62.100 -0.019 0.000 1.104 75 T CB 0.465 69.321 68.868 -0.019 0.000 0.925 75 T HN 1.569 nan 8.240 nan 0.000 0.498 76 A N 1.066 123.874 122.820 -0.020 0.000 2.806 76 A HA 0.628 4.947 4.320 -0.000 0.000 0.266 76 A C 0.006 177.582 177.584 -0.014 0.000 0.926 76 A CA -0.565 51.463 52.037 -0.014 0.000 1.068 76 A CB 0.319 19.312 19.000 -0.013 0.000 1.189 76 A HN 0.290 nan 8.150 nan 0.000 0.481 77 V N 1.850 121.754 119.914 -0.016 0.000 2.450 77 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 77 V C 1.436 177.526 176.094 -0.008 0.000 1.019 77 V CA 0.022 62.312 62.300 -0.017 0.000 1.062 77 V CB -0.672 31.140 31.823 -0.019 0.000 0.979 77 V HN 0.674 nan 8.190 nan 0.000 0.477 78 L N 4.957 126.176 121.223 -0.006 0.000 5.518 78 L HA -0.274 4.066 4.340 -0.000 0.000 0.053 78 L C 1.849 178.725 176.870 0.010 0.000 2.611 78 L CA 2.458 57.301 54.840 0.004 0.000 1.669 78 L CB -1.880 40.181 42.059 0.005 0.000 2.768 78 L HN 0.808 nan 8.230 nan 0.000 0.930 79 G N -1.264 107.544 108.800 0.012 0.000 3.393 79 G HA2 0.500 4.460 3.960 -0.000 0.000 0.255 79 G HA3 0.500 4.460 3.960 -0.000 0.000 0.255 79 G C 0.632 175.540 174.900 0.013 0.000 1.097 79 G CA 0.224 45.334 45.100 0.015 0.000 0.780 79 G HN 0.247 nan 8.290 nan 0.000 0.540 80 L N -0.540 120.688 121.223 0.008 0.000 2.657 80 L HA 0.790 5.130 4.340 -0.000 0.000 0.152 80 L C 1.255 178.128 176.870 0.005 0.000 1.773 80 L CA -0.178 54.666 54.840 0.006 0.000 3.024 80 L CB 0.047 42.108 42.059 0.003 0.000 3.023 80 L HN 0.168 nan 8.230 nan 0.000 0.780 81 G N -1.616 107.185 108.800 0.002 0.000 2.815 81 G HA2 0.205 4.165 3.960 -0.000 0.000 0.305 81 G HA3 0.205 4.165 3.960 -0.000 0.000 0.305 81 G C -1.859 173.039 174.900 -0.003 0.000 1.277 81 G CA -0.358 44.743 45.100 0.001 0.000 0.795 81 G HN 0.333 nan 8.290 nan 0.000 0.528 82 D N 0.719 121.118 120.400 -0.003 0.000 2.380 82 D HA 0.090 4.730 4.640 -0.000 0.000 0.270 82 D C 1.548 177.845 176.300 -0.005 0.000 1.363 82 D CA -0.107 53.889 54.000 -0.006 0.000 1.057 82 D CB -0.327 40.471 40.800 -0.005 0.000 1.096 82 D HN 0.434 nan 8.370 nan 0.000 0.524 83 I N 0.564 121.129 120.570 -0.007 0.000 4.018 83 I HA 0.472 4.642 4.170 -0.000 0.000 0.337 83 I C 0.906 177.018 176.117 -0.009 0.000 1.327 83 I CA -0.268 61.028 61.300 -0.006 0.000 1.100 83 I CB -0.171 37.825 38.000 -0.006 0.000 1.025 83 I HN 0.404 nan 8.210 nan 0.000 0.396 84 G N 2.557 111.350 108.800 -0.011 0.000 2.662 84 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.686 84 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.686 84 G C -2.289 172.601 174.900 -0.017 0.000 1.271 84 G CA -0.283 44.809 45.100 -0.013 0.000 0.816 84 G HN 0.048 nan 8.290 nan 0.000 0.608 85 P HA -0.076 nan 4.420 nan 0.000 0.215 85 P C 1.358 178.644 177.300 -0.022 0.000 1.157 85 P CA 1.893 64.979 63.100 -0.024 0.000 0.863 85 P CB 0.142 31.828 31.700 -0.023 0.000 0.787 86 E N 0.696 120.886 120.200 -0.016 0.000 2.058 86 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 86 E C 2.347 178.939 176.600 -0.013 0.000 0.997 86 E CA 1.805 58.196 56.400 -0.014 0.000 0.801 86 E CB -1.151 28.543 29.700 -0.009 0.000 0.746 86 E HN 0.202 nan 8.360 nan 0.000 0.450 87 A N 0.681 123.493 122.820 -0.012 0.000 2.070 87 A HA -0.058 4.261 4.320 -0.000 0.000 0.220 87 A C 2.255 179.830 177.584 -0.015 0.000 1.159 87 A CA 1.626 53.657 52.037 -0.011 0.000 0.656 87 A CB -0.577 18.418 19.000 -0.008 0.000 0.800 87 A HN 0.283 nan 8.150 nan 0.000 0.453 88 A N -1.377 121.430 122.820 -0.021 0.000 1.970 88 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 88 A C 1.995 179.560 177.584 -0.032 0.000 1.170 88 A CA 1.623 53.643 52.037 -0.028 0.000 0.645 88 A CB -0.429 18.549 19.000 -0.036 0.000 0.816 88 A HN 0.439 nan 8.150 nan 0.000 0.447 89 M N 0.386 119.968 119.600 -0.030 0.000 2.124 89 M HA -0.158 4.322 4.480 -0.000 0.000 0.253 89 M C -0.927 175.356 176.300 -0.029 0.000 1.077 89 M CA 2.318 57.600 55.300 -0.031 0.000 1.085 89 M CB -1.163 31.423 32.600 -0.023 0.000 1.320 89 M HN 0.169 nan 8.290 nan 0.000 0.404 90 P HA -0.155 nan 4.420 nan 0.000 0.216 90 P C 1.638 178.924 177.300 -0.025 0.000 1.150 90 P CA 1.448 64.537 63.100 -0.017 0.000 0.843 90 P CB -0.123 31.571 31.700 -0.009 0.000 0.787 91 V N -1.333 118.564 119.914 -0.029 0.000 2.488 91 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 91 V C 2.268 178.333 176.094 -0.050 0.000 1.046 91 V CA 1.535 63.814 62.300 -0.035 0.000 1.053 91 V CB -1.025 30.777 31.823 -0.034 0.000 0.679 91 V HN 0.079 nan 8.190 nan 0.000 0.458 92 M N 0.572 120.138 119.600 -0.057 0.000 2.254 92 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 92 M C 2.200 178.464 176.300 -0.061 0.000 1.066 92 M CA 1.538 56.795 55.300 -0.073 0.000 1.123 92 M CB -1.146 31.404 32.600 -0.084 0.000 1.388 92 M HN 0.680 nan 8.290 nan 0.000 0.425 93 E N -0.442 119.730 120.200 -0.048 0.000 2.299 93 E HA 0.019 4.368 4.350 -0.000 0.000 0.193 93 E C 2.044 178.624 176.600 -0.033 0.000 0.998 93 E CA 1.041 57.417 56.400 -0.040 0.000 0.851 93 E CB -0.525 29.154 29.700 -0.034 0.000 0.795 93 E HN 0.451 nan 8.360 nan 0.000 0.492 94 G N 1.972 110.751 108.800 -0.036 0.000 2.394 94 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 94 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 94 G C 1.710 176.591 174.900 -0.031 0.000 1.165 94 G CA 0.791 45.868 45.100 -0.038 0.000 0.784 94 G HN 0.144 nan 8.290 nan 0.000 0.535 95 K N 1.028 121.409 120.400 -0.032 0.000 2.063 95 K HA 0.084 4.404 4.320 -0.000 0.000 0.208 95 K C 2.613 179.272 176.600 0.099 0.000 1.048 95 K CA 1.516 57.782 56.287 -0.033 0.000 0.928 95 K CB -0.511 31.925 32.500 -0.107 0.000 0.713 95 K HN 0.184 nan 8.250 nan 0.000 0.442 96 A N 0.073 122.944 122.820 0.086 0.000 2.014 96 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 96 A C 2.235 179.884 177.584 0.109 0.000 1.163 96 A CA 1.575 53.691 52.037 0.131 0.000 0.652 96 A CB -0.708 18.282 19.000 -0.017 0.000 0.808 96 A HN 0.386 nan 8.150 nan 0.000 0.449 97 A N -0.303 122.533 122.820 0.026 0.000 2.014 97 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 97 A C 2.055 179.603 177.584 -0.061 0.000 1.163 97 A CA 1.126 53.152 52.037 -0.019 0.000 0.652 97 A CB -0.426 18.539 19.000 -0.059 0.000 0.808 97 A HN 0.472 nan 8.150 nan 0.000 0.449 98 L N -2.378 118.796 121.223 -0.081 0.000 2.072 98 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 98 L C 2.374 179.171 176.870 -0.122 0.000 1.079 98 L CA 1.057 55.723 54.840 -0.290 0.000 0.752 98 L CB -0.642 41.276 42.059 -0.234 0.000 0.906 98 L HN 0.368 nan 8.230 nan 0.000 0.436 99 F N 0.909 120.887 119.950 0.046 0.000 2.154 99 F HA -0.305 4.221 4.527 -0.000 0.000 0.301 99 F C 2.662 178.485 175.800 0.039 0.000 1.087 99 F CA 1.687 59.740 58.000 0.090 0.000 1.274 99 F CB -0.037 38.977 39.000 0.024 0.000 1.009 99 F HN -0.019 nan 8.300 nan 0.000 0.485 100 K N 0.205 120.721 120.400 0.193 0.000 2.098 100 K HA 0.102 4.421 4.320 -0.000 0.000 0.203 100 K C 1.992 178.646 176.600 0.090 0.000 1.051 100 K CA 1.141 57.499 56.287 0.119 0.000 0.957 100 K CB -0.523 32.019 32.500 0.070 0.000 0.738 100 K HN 0.074 nan 8.250 nan 0.000 0.447 101 A N -0.147 122.693 122.820 0.034 0.000 1.898 101 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 101 A C 2.156 179.914 177.584 0.290 0.000 1.181 101 A CA 1.239 53.322 52.037 0.078 0.000 0.620 101 A CB -0.757 18.222 19.000 -0.036 0.000 0.819 101 A HN 0.376 nan 8.150 nan 0.000 0.442 102 F N -0.778 119.164 119.950 -0.013 0.000 2.335 102 F HA 0.299 4.826 4.527 -0.000 0.000 0.296 102 F C 1.467 177.249 175.800 -0.030 0.000 1.091 102 F CA 0.015 57.985 58.000 -0.051 0.000 1.399 102 F CB 0.130 39.051 39.000 -0.132 0.000 1.067 102 F HN 0.325 nan 8.300 nan 0.000 0.520 103 A N -0.401 122.541 122.820 0.202 0.000 2.437 103 A HA 0.632 4.952 4.320 -0.000 0.000 0.288 103 A C 0.449 178.120 177.584 0.145 0.000 1.201 103 A CA 0.010 52.135 52.037 0.147 0.000 0.795 103 A CB 0.526 19.622 19.000 0.160 0.000 1.359 103 A HN 0.089 nan 8.150 nan 0.000 0.435 104 G N -0.120 108.755 108.800 0.125 0.000 3.591 104 G HA2 0.446 4.406 3.960 -0.000 0.000 0.282 104 G HA3 0.446 4.406 3.960 -0.000 0.000 0.282 104 G C -0.135 174.836 174.900 0.118 0.000 1.238 104 G CA 0.096 45.261 45.100 0.107 0.000 0.993 104 G HN 0.594 nan 8.290 nan 0.000 0.542 105 V N 0.997 121.012 119.914 0.169 0.000 2.530 105 V HA 0.164 4.284 4.120 -0.000 0.000 0.282 105 V C -0.322 175.824 176.094 0.087 0.000 1.048 105 V CA -0.921 61.474 62.300 0.158 0.000 0.997 105 V CB 1.434 33.435 31.823 0.296 0.000 0.987 105 V HN 0.217 nan 8.190 nan 0.000 0.477 106 D N 4.270 124.682 120.400 0.021 0.000 2.316 106 D HA 0.523 5.163 4.640 -0.000 0.000 0.245 106 D C 0.011 176.244 176.300 -0.111 0.000 1.171 106 D CA 0.267 54.259 54.000 -0.012 0.000 0.856 106 D CB 1.843 42.648 40.800 0.007 0.000 1.090 106 D HN 0.724 nan 8.370 nan 0.000 0.476 107 A N 3.625 126.354 122.820 -0.152 0.000 2.343 107 A HA 0.525 4.845 4.320 -0.000 0.000 0.316 107 A C -0.502 176.973 177.584 -0.182 0.000 1.104 107 A CA -0.728 51.117 52.037 -0.321 0.000 0.768 107 A CB 1.066 19.733 19.000 -0.555 0.000 1.213 107 A HN 0.423 nan 8.150 nan 0.000 0.456 108 I N 4.211 124.665 120.570 -0.193 0.000 2.321 108 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 108 I C -2.311 173.697 176.117 -0.180 0.000 0.998 108 I CA -2.420 58.815 61.300 -0.108 0.000 1.227 108 I CB 1.278 39.299 38.000 0.034 0.000 1.368 108 I HN 0.402 nan 8.210 nan 0.000 0.466 109 P HA 0.444 nan 4.420 nan 0.000 0.281 109 P C -0.719 176.515 177.300 -0.110 0.000 1.252 109 P CA -0.225 62.799 63.100 -0.128 0.000 0.778 109 P CB 1.640 33.289 31.700 -0.085 0.000 0.895 110 I N 3.344 123.835 120.570 -0.132 0.000 2.548 110 I HA 0.235 4.404 4.170 -0.000 0.000 0.287 110 I C -0.169 175.894 176.117 -0.089 0.000 1.103 110 I CA -1.143 60.097 61.300 -0.100 0.000 1.049 110 I CB 2.483 40.413 38.000 -0.117 0.000 1.232 110 I HN 0.112 nan 8.210 nan 0.000 0.429 111 V N 5.314 125.191 119.914 -0.061 0.000 2.448 111 V HA 0.710 4.829 4.120 -0.000 0.000 0.295 111 V C -0.611 175.460 176.094 -0.038 0.000 1.025 111 V CA -0.713 61.555 62.300 -0.053 0.000 0.859 111 V CB 1.354 33.150 31.823 -0.045 0.000 0.988 111 V HN 0.540 nan 8.190 nan 0.000 0.431 112 L N 3.143 124.343 121.223 -0.037 0.000 2.334 112 L HA 0.742 5.082 4.340 -0.000 0.000 0.276 112 L C -0.302 176.555 176.870 -0.021 0.000 1.014 112 L CA -0.720 54.104 54.840 -0.025 0.000 0.815 112 L CB 1.549 43.594 42.059 -0.023 0.000 1.268 112 L HN 0.730 nan 8.230 nan 0.000 0.428 113 D N 1.076 121.467 120.400 -0.015 0.000 2.500 113 D HA 0.385 5.025 4.640 -0.000 0.000 0.219 113 D C -0.295 176.000 176.300 -0.009 0.000 1.137 113 D CA -0.284 53.708 54.000 -0.012 0.000 0.946 113 D CB 0.679 41.473 40.800 -0.010 0.000 1.022 113 D HN 0.733 nan 8.370 nan 0.000 0.518 114 T N -1.401 113.146 114.554 -0.010 0.000 3.393 114 T HA 0.350 4.699 4.350 -0.000 0.000 0.359 114 T C -0.032 174.663 174.700 -0.008 0.000 1.380 114 T CA -0.968 61.127 62.100 -0.007 0.000 1.132 114 T CB 1.567 70.431 68.868 -0.005 0.000 1.284 114 T HN 0.164 nan 8.240 nan 0.000 0.477 115 K N 0.929 121.326 120.400 -0.005 0.000 2.374 115 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 115 K C -0.148 176.451 176.600 -0.001 0.000 1.040 115 K CA -0.347 55.937 56.287 -0.006 0.000 1.085 115 K CB 0.469 32.967 32.500 -0.004 0.000 0.873 115 K HN 0.667 nan 8.250 nan 0.000 0.539 116 D N 1.323 121.723 120.400 0.001 0.000 2.344 116 D HA 0.014 4.654 4.640 -0.000 0.000 0.253 116 D C 0.791 177.094 176.300 0.005 0.000 1.255 116 D CA 0.356 54.359 54.000 0.004 0.000 0.894 116 D CB 1.072 41.875 40.800 0.005 0.000 1.067 116 D HN -0.081 nan 8.370 nan 0.000 0.492 117 T N 2.637 117.196 114.554 0.008 0.000 2.624 117 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 117 T C 1.536 176.243 174.700 0.013 0.000 1.041 117 T CA 1.529 63.635 62.100 0.011 0.000 1.159 117 T CB -0.264 68.614 68.868 0.018 0.000 0.863 117 T HN 0.474 nan 8.240 nan 0.000 0.434 118 E N 1.445 121.653 120.200 0.014 0.000 2.065 118 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 118 E C 2.096 178.704 176.600 0.014 0.000 1.016 118 E CA 2.013 58.422 56.400 0.015 0.000 0.818 118 E CB -0.257 29.451 29.700 0.015 0.000 0.749 118 E HN 0.829 nan 8.360 nan 0.000 0.453 119 E N -0.691 119.515 120.200 0.011 0.000 2.481 119 E HA -0.028 4.321 4.350 -0.000 0.000 0.195 119 E C 2.053 178.658 176.600 0.008 0.000 1.047 119 E CA 0.430 56.836 56.400 0.010 0.000 0.867 119 E CB -0.174 29.531 29.700 0.008 0.000 0.858 119 E HN 0.332 nan 8.360 nan 0.000 0.513 120 I N 1.175 121.749 120.570 0.006 0.000 2.277 120 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 120 I C 2.529 178.650 176.117 0.006 0.000 1.094 120 I CA 0.690 61.991 61.300 0.001 0.000 1.393 120 I CB -0.182 37.815 38.000 -0.005 0.000 1.078 120 I HN 0.234 nan 8.210 nan 0.000 0.417 121 I N -0.673 119.905 120.570 0.012 0.000 2.454 121 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 121 I C 2.185 178.317 176.117 0.025 0.000 1.156 121 I CA 1.689 63.000 61.300 0.020 0.000 1.433 121 I CB -0.444 37.571 38.000 0.024 0.000 1.082 121 I HN -0.047 nan 8.210 nan 0.000 0.432 122 S N 0.599 116.312 115.700 0.022 0.000 2.436 122 S HA 0.167 4.637 4.470 -0.000 0.000 0.228 122 S C 1.922 176.537 174.600 0.026 0.000 1.014 122 S CA 1.167 59.382 58.200 0.025 0.000 0.950 122 S CB -0.434 62.779 63.200 0.021 0.000 0.784 122 S HN 0.500 nan 8.310 nan 0.000 0.504 123 I N 0.784 121.367 120.570 0.021 0.000 2.193 123 I HA -0.107 4.063 4.170 -0.000 0.000 0.240 123 I C 2.140 178.276 176.117 0.032 0.000 1.084 123 I CA 0.832 62.145 61.300 0.022 0.000 1.365 123 I CB -0.228 37.779 38.000 0.011 0.000 1.064 123 I HN 0.116 nan 8.210 nan 0.000 0.410 124 V N 0.724 120.654 119.914 0.027 0.000 2.343 124 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 124 V C 2.440 178.572 176.094 0.063 0.000 1.051 124 V CA 1.803 64.125 62.300 0.036 0.000 1.036 124 V CB -0.608 31.224 31.823 0.015 0.000 0.654 124 V HN 0.356 nan 8.190 nan 0.000 0.451 125 K N -0.140 120.295 120.400 0.058 0.000 2.103 125 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 125 K C 2.117 178.762 176.600 0.076 0.000 1.048 125 K CA 1.512 57.844 56.287 0.076 0.000 0.930 125 K CB -0.291 32.249 32.500 0.066 0.000 0.716 125 K HN 0.492 nan 8.250 nan 0.000 0.444 126 A N 0.360 123.215 122.820 0.058 0.000 2.066 126 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 126 A C 1.877 179.493 177.584 0.054 0.000 1.157 126 A CA 0.872 52.937 52.037 0.046 0.000 0.670 126 A CB -0.220 18.800 19.000 0.034 0.000 0.804 126 A HN 0.217 nan 8.150 nan 0.000 0.453 127 L N -1.228 120.048 121.223 0.087 0.000 2.209 127 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 127 L C 2.982 179.956 176.870 0.173 0.000 1.094 127 L CA 0.607 55.533 54.840 0.144 0.000 0.790 127 L CB -0.533 41.659 42.059 0.222 0.000 0.932 127 L HN 0.393 nan 8.230 nan 0.000 0.447 128 A N 1.164 124.079 122.820 0.158 0.000 1.944 128 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 128 A C -0.066 177.572 177.584 0.090 0.000 1.237 128 A CA 2.489 54.623 52.037 0.162 0.000 0.668 128 A CB -2.069 17.021 19.000 0.149 0.000 0.830 128 A HN 0.284 nan 8.150 nan 0.000 0.471 129 P HA -0.145 nan 4.420 nan 0.000 0.216 129 P C 1.558 178.763 177.300 -0.158 0.000 1.154 129 P CA 1.997 65.054 63.100 -0.072 0.000 0.865 129 P CB -0.305 31.350 31.700 -0.075 0.000 0.789 130 T N -1.315 113.101 114.554 -0.230 0.000 2.746 130 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 130 T C 0.593 174.879 174.700 -0.691 0.000 1.039 130 T CA 1.195 62.968 62.100 -0.546 0.000 1.142 130 T CB -0.569 67.762 68.868 -0.895 0.000 0.866 130 T HN -0.062 nan 8.240 nan 0.000 0.444 131 F N -0.687 119.215 119.950 -0.081 0.000 2.457 131 F HA 0.607 5.134 4.527 -0.000 0.000 0.330 131 F C 1.482 177.240 175.800 -0.071 0.000 1.069 131 F CA -1.164 56.788 58.000 -0.081 0.000 1.009 131 F CB 0.884 39.842 39.000 -0.070 0.000 1.276 131 F HN -0.076 nan 8.300 nan 0.000 0.492 132 G N -0.709 108.204 108.800 0.189 0.000 3.020 132 G HA2 0.472 4.432 3.960 -0.000 0.000 0.217 132 G HA3 0.472 4.432 3.960 -0.000 0.000 0.217 132 G C 0.089 175.149 174.900 0.266 0.000 1.144 132 G CA 0.263 45.480 45.100 0.194 0.000 0.760 132 G HN 0.975 nan 8.290 nan 0.000 0.548 133 G N -0.073 108.859 108.800 0.221 0.000 2.702 133 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 133 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 133 G C -1.732 173.201 174.900 0.055 0.000 1.463 133 G CA -0.596 44.649 45.100 0.242 0.000 0.890 133 G HN -0.012 nan 8.290 nan 0.000 0.534 134 I N 2.149 122.810 120.570 0.153 0.000 2.406 134 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 134 I C -0.582 175.599 176.117 0.108 0.000 0.999 134 I CA -1.194 60.102 61.300 -0.007 0.000 1.124 134 I CB 1.740 39.753 38.000 0.022 0.000 1.289 134 I HN 0.567 nan 8.210 nan 0.000 0.441 135 N N 8.073 126.713 118.700 -0.099 0.000 2.626 135 N HA 0.303 5.042 4.740 -0.000 0.000 0.242 135 N C -1.076 174.385 175.510 -0.082 0.000 1.005 135 N CA -0.399 52.679 53.050 0.046 0.000 0.905 135 N CB 1.046 39.486 38.487 -0.078 0.000 1.128 135 N HN 0.530 nan 8.380 nan 0.000 0.512 136 L N 1.963 123.126 121.223 -0.100 0.000 2.410 136 L HA 0.178 4.518 4.340 -0.000 0.000 0.273 136 L C 0.384 176.981 176.870 -0.455 0.000 1.152 136 L CA 0.183 54.857 54.840 -0.276 0.000 0.855 136 L CB 0.575 42.454 42.059 -0.301 0.000 1.129 136 L HN 0.564 nan 8.230 nan 0.000 0.463 137 E N 1.815 121.794 120.200 -0.367 0.000 2.314 137 E HA 0.223 4.572 4.350 -0.000 0.000 0.272 137 E C -0.898 175.574 176.600 -0.214 0.000 0.884 137 E CA -0.521 55.694 56.400 -0.308 0.000 0.753 137 E CB 1.249 30.830 29.700 -0.198 0.000 1.213 137 E HN 0.470 nan 8.360 nan 0.000 0.432 138 D N 1.758 122.078 120.400 -0.134 0.000 2.737 138 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 138 D C -0.129 176.146 176.300 -0.043 0.000 1.155 138 D CA 1.353 55.322 54.000 -0.052 0.000 0.667 138 D CB -1.499 39.270 40.800 -0.052 0.000 1.060 138 D HN 0.508 nan 8.370 nan 0.000 0.427 139 I N -1.854 118.699 120.570 -0.028 0.000 2.359 139 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 139 I C 0.623 176.732 176.117 -0.013 0.000 0.987 139 I CA -0.736 60.551 61.300 -0.021 0.000 1.225 139 I CB 1.510 39.488 38.000 -0.038 0.000 1.366 139 I HN -0.011 nan 8.210 nan 0.000 0.466 140 S N 5.470 121.147 115.700 -0.039 0.000 2.568 140 S HA 0.523 4.993 4.470 -0.000 0.000 0.282 140 S C 0.373 174.903 174.600 -0.116 0.000 1.338 140 S CA -0.424 57.741 58.200 -0.059 0.000 1.045 140 S CB 1.056 64.239 63.200 -0.029 0.000 0.873 140 S HN 1.021 nan 8.310 nan 0.000 0.516 141 A N 2.810 125.551 122.820 -0.130 0.000 2.322 141 A HA 0.590 4.910 4.320 -0.000 0.000 0.269 141 A C -0.666 176.935 177.584 0.029 0.000 1.094 141 A CA -1.530 50.434 52.037 -0.122 0.000 0.807 141 A CB -0.219 18.809 19.000 0.047 0.000 1.047 141 A HN 0.852 nan 8.150 nan 0.000 0.487 142 P HA 0.066 nan 4.420 nan 0.000 0.251 142 P C 0.874 178.238 177.300 0.107 0.000 1.223 142 P CA 0.209 63.450 63.100 0.235 0.000 0.796 142 P CB 0.234 32.074 31.700 0.233 0.000 1.068 143 R N 0.302 120.808 120.500 0.011 0.000 2.200 143 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 143 R C 2.308 178.570 176.300 -0.063 0.000 1.127 143 R CA 1.700 57.797 56.100 -0.005 0.000 0.989 143 R CB -0.924 29.369 30.300 -0.010 0.000 0.869 143 R HN 0.385 nan 8.270 nan 0.000 0.459 144 C N -1.216 117.952 119.300 -0.220 0.000 2.472 144 C HA 0.136 4.596 4.460 -0.000 0.000 0.278 144 C C 1.811 176.549 174.990 -0.420 0.000 1.447 144 C CA -0.412 58.416 59.018 -0.316 0.000 1.773 144 C CB -1.021 26.433 27.740 -0.477 0.000 1.793 144 C HN 0.217 nan 8.230 nan 0.000 0.544 145 F N 1.188 121.133 119.950 -0.009 0.000 2.437 145 F HA 0.210 4.737 4.527 -0.000 0.000 0.288 145 F C 2.642 178.450 175.800 0.012 0.000 1.085 145 F CA 1.147 59.136 58.000 -0.017 0.000 1.430 145 F CB -0.647 38.333 39.000 -0.034 0.000 1.120 145 F HN 0.213 nan 8.300 nan 0.000 0.556 146 E N 0.953 121.257 120.200 0.173 0.000 2.076 146 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 146 E C 2.254 178.899 176.600 0.075 0.000 0.979 146 E CA 0.916 57.382 56.400 0.110 0.000 0.807 146 E CB -0.090 29.662 29.700 0.086 0.000 0.761 146 E HN 0.350 nan 8.360 nan 0.000 0.454 147 I N 1.277 121.881 120.570 0.056 0.000 2.208 147 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 147 I C 2.661 178.810 176.117 0.053 0.000 1.097 147 I CA 1.343 62.668 61.300 0.042 0.000 1.363 147 I CB -0.320 37.695 38.000 0.024 0.000 1.051 147 I HN 0.262 nan 8.210 nan 0.000 0.413 148 E N 0.461 120.706 120.200 0.075 0.000 2.072 148 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 148 E C 2.222 178.864 176.600 0.070 0.000 0.985 148 E CA 0.988 57.438 56.400 0.083 0.000 0.801 148 E CB 0.164 29.934 29.700 0.116 0.000 0.750 148 E HN 0.419 nan 8.360 nan 0.000 0.452 149 Q N 0.241 120.089 119.800 0.081 0.000 2.079 149 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 149 Q C 2.179 178.206 176.000 0.045 0.000 0.974 149 Q CA 0.925 56.767 55.803 0.065 0.000 0.840 149 Q CB -0.280 28.503 28.738 0.075 0.000 0.898 149 Q HN 0.200 nan 8.270 nan 0.000 0.430 150 R N 0.076 120.603 120.500 0.044 0.000 2.148 150 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 150 R C 2.106 178.422 176.300 0.027 0.000 1.103 150 R CA 0.474 56.593 56.100 0.032 0.000 0.983 150 R CB -0.265 30.055 30.300 0.033 0.000 0.874 150 R HN 0.181 nan 8.270 nan 0.000 0.451 151 L N 0.477 121.721 121.223 0.034 0.000 2.131 151 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 151 L C 2.203 179.092 176.870 0.031 0.000 1.087 151 L CA 1.239 56.100 54.840 0.035 0.000 0.767 151 L CB -0.505 41.579 42.059 0.042 0.000 0.917 151 L HN 0.047 nan 8.230 nan 0.000 0.441 152 I N -1.125 119.464 120.570 0.032 0.000 2.252 152 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 152 I C 2.471 178.589 176.117 0.002 0.000 1.102 152 I CA 0.946 62.260 61.300 0.024 0.000 1.385 152 I CB -0.227 37.787 38.000 0.024 0.000 1.064 152 I HN 0.181 nan 8.210 nan 0.000 0.414 153 K N 0.922 121.322 120.400 -0.000 0.000 2.007 153 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 153 K C 1.872 178.443 176.600 -0.049 0.000 1.047 153 K CA 1.521 57.797 56.287 -0.017 0.000 0.937 153 K CB -0.176 32.322 32.500 -0.003 0.000 0.718 153 K HN 0.356 nan 8.250 nan 0.000 0.438 154 E N -0.455 119.723 120.200 -0.036 0.000 2.427 154 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 154 E C 0.258 176.792 176.600 -0.110 0.000 1.028 154 E CA -0.106 56.260 56.400 -0.057 0.000 0.864 154 E CB 0.224 29.921 29.700 -0.005 0.000 0.813 154 E HN 0.110 nan 8.360 nan 0.000 0.514 155 C N 0.396 119.648 119.300 -0.080 0.000 2.398 155 C HA 0.202 4.662 4.460 -0.000 0.000 0.364 155 C C 1.033 175.934 174.990 -0.148 0.000 1.219 155 C CA -0.575 58.418 59.018 -0.042 0.000 2.312 155 C CB 0.195 27.971 27.740 0.060 0.000 2.428 155 C HN 0.451 nan 8.230 nan 0.000 0.564 156 H N 0.894 120.007 119.070 0.072 0.000 2.551 156 H HA 0.328 4.884 4.556 -0.000 0.000 0.271 156 H C 0.368 175.763 175.328 0.111 0.000 0.984 156 H CA 0.203 56.300 56.048 0.082 0.000 1.164 156 H CB -0.189 29.620 29.762 0.079 0.000 1.437 156 H HN 0.584 nan 8.280 nan 0.000 0.550 157 I N -2.560 118.133 120.570 0.206 0.000 2.892 157 I HA 0.517 4.687 4.170 -0.000 0.000 0.306 157 I C -2.715 173.497 176.117 0.157 0.000 1.078 157 I CA -3.067 58.356 61.300 0.205 0.000 1.032 157 I CB 2.747 40.884 38.000 0.229 0.000 1.229 157 I HN -0.292 nan 8.210 nan 0.000 0.435 158 P HA 0.115 nan 4.420 nan 0.000 0.271 158 P C -0.729 176.686 177.300 0.192 0.000 1.220 158 P CA 0.062 63.237 63.100 0.125 0.000 0.768 158 P CB 1.396 33.134 31.700 0.064 0.000 0.848 159 V N 5.235 125.244 119.914 0.159 0.000 2.495 159 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 159 V C -0.424 175.819 176.094 0.249 0.000 1.031 159 V CA -0.470 61.952 62.300 0.202 0.000 0.871 159 V CB 1.425 33.320 31.823 0.120 0.000 0.988 159 V HN 0.477 nan 8.190 nan 0.000 0.432 160 F N 4.017 124.057 119.950 0.151 0.000 2.579 160 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 160 F C -0.357 175.543 175.800 0.167 0.000 1.162 160 F CA -0.547 57.517 58.000 0.107 0.000 0.946 160 F CB 1.143 40.193 39.000 0.082 0.000 1.211 160 F HN 0.644 nan 8.300 nan 0.000 0.447 161 H N 5.308 124.176 119.070 -0.336 0.000 2.846 161 H HA 0.148 4.703 4.556 -0.000 0.000 0.278 161 H C 0.307 175.362 175.328 -0.455 0.000 1.117 161 H CA 0.587 56.492 56.048 -0.239 0.000 1.406 161 H CB 1.095 30.765 29.762 -0.153 0.000 1.445 161 H HN 0.924 nan 8.280 nan 0.000 0.469 162 D N 2.556 122.907 120.400 -0.081 0.000 2.123 162 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 162 D C 0.931 177.322 176.300 0.152 0.000 0.976 162 D CA 0.805 54.840 54.000 0.060 0.000 0.831 162 D CB 0.335 41.262 40.800 0.211 0.000 0.974 162 D HN 0.597 nan 8.370 nan 0.000 0.469 163 D N -0.096 120.449 120.400 0.242 0.000 2.403 163 D HA -0.123 4.517 4.640 -0.000 0.000 0.227 163 D C 1.313 177.664 176.300 0.084 0.000 0.995 163 D CA 0.478 54.588 54.000 0.184 0.000 0.928 163 D CB 0.318 41.256 40.800 0.230 0.000 0.887 163 D HN 0.517 nan 8.370 nan 0.000 0.529 164 Q N -0.858 118.973 119.800 0.051 0.000 2.517 164 Q HA -0.047 4.293 4.340 -0.000 0.000 0.188 164 Q C 1.319 177.275 176.000 -0.074 0.000 0.736 164 Q CA -0.144 55.621 55.803 -0.063 0.000 0.834 164 Q CB 0.085 28.735 28.738 -0.148 0.000 1.198 164 Q HN 0.114 nan 8.270 nan 0.000 0.596 165 H N 0.446 119.425 119.070 -0.152 0.000 2.521 165 H HA 0.084 4.640 4.556 -0.000 0.000 0.286 165 H C 1.644 177.031 175.328 0.099 0.000 1.034 165 H CA 1.207 57.211 56.048 -0.073 0.000 1.278 165 H CB -0.221 29.441 29.762 -0.167 0.000 1.386 165 H HN 0.539 nan 8.280 nan 0.000 0.567 166 G N 0.207 109.146 108.800 0.231 0.000 2.552 166 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 166 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 166 G C 1.923 176.946 174.900 0.206 0.000 1.240 166 G CA 1.884 47.198 45.100 0.357 0.000 0.796 166 G HN 0.539 nan 8.290 nan 0.000 0.568 167 T N -0.389 114.237 114.554 0.121 0.000 2.881 167 T HA 0.185 4.535 4.350 -0.000 0.000 0.270 167 T C 2.521 177.216 174.700 -0.009 0.000 1.068 167 T CA 1.733 63.863 62.100 0.051 0.000 1.131 167 T CB -0.353 68.533 68.868 0.030 0.000 0.871 167 T HN 0.418 nan 8.240 nan 0.000 0.479 168 A N 2.078 124.895 122.820 -0.005 0.000 1.883 168 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 168 A C 2.348 179.902 177.584 -0.051 0.000 1.186 168 A CA 1.670 53.674 52.037 -0.055 0.000 0.624 168 A CB -0.906 18.053 19.000 -0.068 0.000 0.822 168 A HN 0.611 nan 8.150 nan 0.000 0.444 169 I N -0.378 120.216 120.570 0.040 0.000 2.493 169 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 169 I C 1.993 178.096 176.117 -0.025 0.000 1.160 169 I CA 0.813 62.138 61.300 0.042 0.000 1.445 169 I CB -0.156 37.925 38.000 0.135 0.000 1.086 169 I HN 0.144 nan 8.210 nan 0.000 0.433 170 V N -0.271 119.622 119.914 -0.035 0.000 2.788 170 V HA -0.093 4.027 4.120 -0.000 0.000 0.251 170 V C 2.274 178.248 176.094 -0.200 0.000 1.068 170 V CA 0.830 63.085 62.300 -0.076 0.000 1.090 170 V CB 0.209 32.012 31.823 -0.032 0.000 0.710 170 V HN 0.217 nan 8.190 nan 0.000 0.467 171 V N -0.184 119.569 119.914 -0.268 0.000 2.453 171 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 171 V C 2.322 178.078 176.094 -0.564 0.000 1.048 171 V CA 1.519 63.506 62.300 -0.521 0.000 1.049 171 V CB -0.327 31.223 31.823 -0.455 0.000 0.672 171 V HN 0.474 nan 8.190 nan 0.000 0.457 172 L N 0.822 121.803 121.223 -0.402 0.000 2.141 172 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 172 L C 2.359 178.826 176.870 -0.672 0.000 1.094 172 L CA 2.229 56.758 54.840 -0.519 0.000 0.763 172 L CB -0.851 40.995 42.059 -0.355 0.000 0.908 172 L HN 0.238 nan 8.230 nan 0.000 0.437 173 A N -0.986 121.639 122.820 -0.324 0.000 1.970 173 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 173 A C 2.371 179.887 177.584 -0.114 0.000 1.170 173 A CA 1.101 53.087 52.037 -0.085 0.000 0.645 173 A CB -0.834 18.179 19.000 0.021 0.000 0.816 173 A HN 0.459 nan 8.150 nan 0.000 0.447 174 A N 0.340 123.012 122.820 -0.247 0.000 2.067 174 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 174 A C 2.051 179.534 177.584 -0.168 0.000 1.158 174 A CA 1.367 53.282 52.037 -0.202 0.000 0.661 174 A CB -0.673 18.110 19.000 -0.362 0.000 0.801 174 A HN 0.958 nan 8.150 nan 0.000 0.452 175 I N -5.164 115.198 120.570 -0.346 0.000 2.731 175 I HA 0.048 4.218 4.170 -0.000 0.000 0.260 175 I C 2.130 178.218 176.117 -0.050 0.000 1.138 175 I CA 0.691 61.830 61.300 -0.269 0.000 1.461 175 I CB -0.382 37.331 38.000 -0.478 0.000 1.128 175 I HN 0.169 nan 8.210 nan 0.000 0.438 176 F N 2.200 122.129 119.950 -0.035 0.000 2.115 176 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 176 F C 2.224 178.035 175.800 0.017 0.000 1.092 176 F CA 1.459 59.462 58.000 0.004 0.000 1.245 176 F CB -0.543 38.453 39.000 -0.007 0.000 0.995 176 F HN 0.236 nan 8.300 nan 0.000 0.481 177 N N -0.447 118.375 118.700 0.203 0.000 2.354 177 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 177 N C 1.822 177.403 175.510 0.120 0.000 1.021 177 N CA 0.849 53.978 53.050 0.132 0.000 0.887 177 N CB -0.268 38.276 38.487 0.094 0.000 0.974 177 N HN 0.047 nan 8.380 nan 0.000 0.437 178 S N 0.637 116.403 115.700 0.109 0.000 2.387 178 S HA 0.122 4.591 4.470 -0.000 0.000 0.226 178 S C 1.959 176.651 174.600 0.154 0.000 1.026 178 S CA 0.339 58.610 58.200 0.118 0.000 0.972 178 S CB 0.005 63.244 63.200 0.066 0.000 0.814 178 S HN 0.230 nan 8.310 nan 0.000 0.477 179 L N 1.356 122.678 121.223 0.165 0.000 1.970 179 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 179 L C 2.583 179.540 176.870 0.144 0.000 1.071 179 L CA 1.161 56.114 54.840 0.187 0.000 0.751 179 L CB -0.706 41.481 42.059 0.213 0.000 0.889 179 L HN 0.169 nan 8.230 nan 0.000 0.432 180 K N 0.939 121.417 120.400 0.130 0.000 2.032 180 K HA -0.198 4.121 4.320 -0.000 0.000 0.218 180 K C 1.810 178.469 176.600 0.098 0.000 1.054 180 K CA 1.857 58.203 56.287 0.099 0.000 0.941 180 K CB -1.033 31.519 32.500 0.088 0.000 0.720 180 K HN 0.458 nan 8.250 nan 0.000 0.449 181 L N -0.912 120.387 121.223 0.127 0.000 2.713 181 L HA 0.138 4.478 4.340 -0.000 0.000 0.245 181 L C 0.974 177.931 176.870 0.145 0.000 1.169 181 L CA 0.261 55.193 54.840 0.153 0.000 0.962 181 L CB -0.073 42.109 42.059 0.205 0.000 1.161 181 L HN -0.083 nan 8.230 nan 0.000 0.427 182 L N -0.206 121.070 121.223 0.088 0.000 2.902 182 L HA 0.291 4.631 4.340 -0.000 0.000 0.254 182 L C 0.632 177.505 176.870 0.005 0.000 1.115 182 L CA 0.298 55.144 54.840 0.010 0.000 0.947 182 L CB 0.345 42.441 42.059 0.063 0.000 1.369 182 L HN 0.216 nan 8.230 nan 0.000 0.538 183 K N 0.123 120.546 120.400 0.038 0.000 3.299 183 K HA -0.154 4.166 4.320 -0.000 0.000 0.284 183 K C -0.523 176.098 176.600 0.035 0.000 1.235 183 K CA 0.678 56.983 56.287 0.030 0.000 0.833 183 K CB -1.477 31.029 32.500 0.010 0.000 1.330 183 K HN 0.255 nan 8.250 nan 0.000 0.510 184 K N -0.759 119.676 120.400 0.058 0.000 2.350 184 K HA 0.653 4.973 4.320 -0.000 0.000 0.241 184 K C 0.033 176.682 176.600 0.081 0.000 0.994 184 K CA -0.898 55.425 56.287 0.061 0.000 0.839 184 K CB 2.184 34.726 32.500 0.070 0.000 1.244 184 K HN 0.028 nan 8.250 nan 0.000 0.443 185 S N 0.087 115.830 115.700 0.071 0.000 2.758 185 S HA 0.265 4.734 4.470 -0.000 0.000 0.292 185 S C 0.346 175.009 174.600 0.105 0.000 1.131 185 S CA -0.608 57.641 58.200 0.081 0.000 0.997 185 S CB 0.795 64.027 63.200 0.053 0.000 1.111 185 S HN 0.534 nan 8.310 nan 0.000 0.552 186 L N 1.181 122.477 121.223 0.121 0.000 2.554 186 L HA 0.358 4.698 4.340 -0.000 0.000 0.226 186 L C 0.753 177.666 176.870 0.073 0.000 1.137 186 L CA 1.446 56.370 54.840 0.139 0.000 0.863 186 L CB -0.287 41.889 42.059 0.195 0.000 0.985 186 L HN 0.656 nan 8.230 nan 0.000 0.451 187 D N -0.906 119.522 120.400 0.047 0.000 2.398 187 D HA 0.025 4.664 4.640 -0.000 0.000 0.210 187 D C 0.725 177.023 176.300 -0.003 0.000 1.094 187 D CA 0.259 54.268 54.000 0.015 0.000 0.839 187 D CB 0.585 41.394 40.800 0.014 0.000 0.963 187 D HN 0.533 nan 8.370 nan 0.000 0.506 188 E N 0.489 120.692 120.200 0.006 0.000 2.539 188 E HA 0.067 4.417 4.350 -0.000 0.000 0.215 188 E C 0.636 177.221 176.600 -0.026 0.000 0.965 188 E CA -0.032 56.366 56.400 -0.005 0.000 1.019 188 E CB 1.572 31.280 29.700 0.012 0.000 1.059 188 E HN 0.033 nan 8.360 nan 0.000 0.496 189 V N 0.804 120.695 119.914 -0.039 0.000 2.607 189 V HA 0.363 4.483 4.120 -0.000 0.000 0.289 189 V C 0.208 176.187 176.094 -0.192 0.000 1.053 189 V CA -0.986 61.243 62.300 -0.118 0.000 0.996 189 V CB 1.461 33.207 31.823 -0.128 0.000 0.995 189 V HN 0.104 nan 8.190 nan 0.000 0.476 190 S N 5.038 120.594 115.700 -0.239 0.000 2.423 190 S HA 0.676 5.146 4.470 -0.000 0.000 0.317 190 S C -0.517 173.865 174.600 -0.364 0.000 1.065 190 S CA -0.575 57.492 58.200 -0.222 0.000 1.111 190 S CB 0.024 63.144 63.200 -0.133 0.000 0.968 190 S HN 0.661 nan 8.310 nan 0.000 0.474 191 I N 3.505 123.869 120.570 -0.343 0.000 2.339 191 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 191 I C -0.668 175.360 176.117 -0.149 0.000 0.994 191 I CA -1.025 60.055 61.300 -0.367 0.000 1.191 191 I CB 1.722 39.566 38.000 -0.262 0.000 1.343 191 I HN 0.353 nan 8.210 nan 0.000 0.458 192 V N 7.638 127.498 119.914 -0.089 0.000 2.350 192 V HA 0.290 4.410 4.120 -0.000 0.000 0.276 192 V C 0.053 176.159 176.094 0.020 0.000 1.028 192 V CA -0.583 61.697 62.300 -0.033 0.000 0.860 192 V CB 1.824 33.628 31.823 -0.032 0.000 0.990 192 V HN 0.393 nan 8.190 nan 0.000 0.453 193 V N 5.395 125.312 119.914 0.005 0.000 2.347 193 V HA 0.327 4.446 4.120 -0.000 0.000 0.280 193 V C 0.365 176.455 176.094 -0.007 0.000 1.021 193 V CA -0.607 61.703 62.300 0.015 0.000 0.847 193 V CB 1.477 33.301 31.823 0.002 0.000 0.990 193 V HN 0.876 nan 8.190 nan 0.000 0.444 194 N N 4.098 122.799 118.700 0.001 0.000 2.437 194 N HA 0.539 5.279 4.740 -0.000 0.000 0.243 194 N C -0.031 175.460 175.510 -0.031 0.000 1.041 194 N CA 0.249 53.288 53.050 -0.018 0.000 0.940 194 N CB 0.975 39.460 38.487 -0.004 0.000 1.133 194 N HN 1.000 nan 8.380 nan 0.000 0.506 195 G N 1.516 110.286 108.800 -0.050 0.000 1.956 195 G HA2 0.059 4.019 3.960 -0.000 0.000 0.189 195 G HA3 0.059 4.019 3.960 -0.000 0.000 0.189 195 G C 0.412 175.268 174.900 -0.074 0.000 1.568 195 G CA -0.391 44.671 45.100 -0.063 0.000 1.002 195 G HN 0.538 nan 8.290 nan 0.000 0.653 196 G N 0.604 109.355 108.800 -0.082 0.000 2.623 196 G HA2 0.445 4.405 3.960 -0.000 0.000 0.214 196 G HA3 0.445 4.405 3.960 -0.000 0.000 0.214 196 G C 1.272 176.112 174.900 -0.100 0.000 1.138 196 G CA 1.112 46.167 45.100 -0.075 0.000 0.794 196 G HN 1.281 nan 8.290 nan 0.000 0.535 197 G N 0.419 109.147 108.800 -0.121 0.000 2.785 197 G HA2 0.232 4.192 3.960 -0.000 0.000 0.256 197 G HA3 0.232 4.192 3.960 -0.000 0.000 0.256 197 G C 1.506 176.249 174.900 -0.262 0.000 1.248 197 G CA 0.678 45.666 45.100 -0.188 0.000 0.914 197 G HN 0.503 nan 8.290 nan 0.000 0.580 198 S N -0.490 114.930 115.700 -0.467 0.000 2.399 198 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 198 S C 2.524 176.907 174.600 -0.362 0.000 1.022 198 S CA 1.471 59.373 58.200 -0.497 0.000 0.983 198 S CB -0.454 62.216 63.200 -0.885 0.000 0.803 198 S HN 1.034 nan 8.310 nan 0.000 0.480 199 A N 2.354 124.978 122.820 -0.327 0.000 1.845 199 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 199 A C 2.477 179.970 177.584 -0.153 0.000 1.195 199 A CA 1.591 53.523 52.037 -0.175 0.000 0.616 199 A CB -1.837 17.123 19.000 -0.067 0.000 0.832 199 A HN 0.633 nan 8.150 nan 0.000 0.443 200 G N -0.533 108.191 108.800 -0.126 0.000 2.442 200 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 200 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 200 G C 1.371 176.213 174.900 -0.096 0.000 1.141 200 G CA 1.274 46.318 45.100 -0.094 0.000 0.763 200 G HN 0.333 nan 8.290 nan 0.000 0.554 201 L N 1.832 122.984 121.223 -0.118 0.000 2.056 201 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 201 L C 3.296 180.112 176.870 -0.090 0.000 1.078 201 L CA 1.991 56.772 54.840 -0.098 0.000 0.749 201 L CB -0.918 41.075 42.059 -0.111 0.000 0.901 201 L HN 0.427 nan 8.230 nan 0.000 0.433 202 S N -0.440 115.186 115.700 -0.123 0.000 2.351 202 S HA -0.224 4.246 4.470 -0.000 0.000 0.220 202 S C 2.058 176.601 174.600 -0.095 0.000 1.035 202 S CA 1.282 59.412 58.200 -0.117 0.000 1.031 202 S CB -1.013 62.040 63.200 -0.244 0.000 0.928 202 S HN 0.186 nan 8.310 nan 0.000 0.433 203 I N 2.961 123.461 120.570 -0.116 0.000 2.181 203 I HA -0.218 3.952 4.170 -0.000 0.000 0.247 203 I C 2.813 178.900 176.117 -0.050 0.000 1.081 203 I CA 1.918 63.168 61.300 -0.084 0.000 1.340 203 I CB -1.344 36.608 38.000 -0.080 0.000 1.036 203 I HN 0.391 nan 8.210 nan 0.000 0.417 204 T N -0.294 114.232 114.554 -0.047 0.000 2.708 204 T HA -0.206 4.143 4.350 -0.000 0.000 0.266 204 T C 2.073 176.760 174.700 -0.021 0.000 1.037 204 T CA 1.425 63.507 62.100 -0.031 0.000 1.146 204 T CB -0.195 68.651 68.868 -0.037 0.000 0.865 204 T HN 0.131 nan 8.240 nan 0.000 0.435 205 R N 1.287 121.775 120.500 -0.021 0.000 2.083 205 R HA 0.047 4.387 4.340 -0.000 0.000 0.237 205 R C 2.429 178.735 176.300 0.011 0.000 1.137 205 R CA 1.326 57.424 56.100 -0.003 0.000 0.951 205 R CB -0.359 29.944 30.300 0.005 0.000 0.851 205 R HN 0.412 nan 8.270 nan 0.000 0.434 206 K N 0.112 120.518 120.400 0.010 0.000 2.009 206 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 206 K C 2.087 178.700 176.600 0.021 0.000 1.049 206 K CA 1.444 57.746 56.287 0.025 0.000 0.929 206 K CB -0.370 32.139 32.500 0.015 0.000 0.714 206 K HN 0.100 nan 8.250 nan 0.000 0.440 207 L N 1.021 122.245 121.223 0.001 0.000 2.013 207 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 207 L C 2.378 179.266 176.870 0.030 0.000 1.073 207 L CA 1.306 56.153 54.840 0.011 0.000 0.753 207 L CB -0.409 41.657 42.059 0.011 0.000 0.890 207 L HN 0.245 nan 8.230 nan 0.000 0.432 208 L N -0.845 120.388 121.223 0.017 0.000 2.046 208 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 208 L C 2.786 179.674 176.870 0.030 0.000 1.077 208 L CA 1.186 56.035 54.840 0.015 0.000 0.747 208 L CB -0.755 41.304 42.059 0.000 0.000 0.896 208 L HN 0.264 nan 8.230 nan 0.000 0.432 209 A N -0.083 122.759 122.820 0.037 0.000 2.015 209 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 209 A C 2.396 180.023 177.584 0.073 0.000 1.163 209 A CA 1.455 53.520 52.037 0.047 0.000 0.646 209 A CB -0.458 18.571 19.000 0.049 0.000 0.806 209 A HN 0.399 nan 8.150 nan 0.000 0.448 210 A N -2.267 120.612 122.820 0.098 0.000 2.169 210 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 210 A C 1.762 179.445 177.584 0.166 0.000 1.153 210 A CA 1.590 53.731 52.037 0.174 0.000 0.756 210 A CB -0.416 18.715 19.000 0.218 0.000 0.813 210 A HN 1.596 nan 8.150 nan 0.000 0.471 211 G N -1.648 107.214 108.800 0.104 0.000 3.465 211 G HA2 0.257 4.216 3.960 -0.000 0.000 0.196 211 G HA3 0.257 4.216 3.960 -0.000 0.000 0.196 211 G C 0.644 175.579 174.900 0.059 0.000 1.170 211 G CA 0.044 45.194 45.100 0.084 0.000 0.887 211 G HN 1.632 nan 8.290 nan 0.000 0.444 212 A N 0.907 123.770 122.820 0.070 0.000 2.591 212 A HA 0.342 4.662 4.320 -0.000 0.000 0.265 212 A C 1.496 179.078 177.584 -0.003 0.000 0.946 212 A CA 2.016 54.075 52.037 0.035 0.000 0.928 212 A CB -0.082 18.938 19.000 0.032 0.000 0.816 212 A HN 0.971 nan 8.150 nan 0.000 0.466 213 T N 2.151 116.689 114.554 -0.027 0.000 2.953 213 T HA 0.064 4.414 4.350 -0.000 0.000 0.247 213 T C 0.681 175.322 174.700 -0.098 0.000 1.029 213 T CA 1.592 63.659 62.100 -0.056 0.000 1.144 213 T CB -0.035 68.798 68.868 -0.059 0.000 0.870 213 T HN 0.833 nan 8.240 nan 0.000 0.446 214 K N 1.719 122.048 120.400 -0.118 0.000 2.507 214 K HA 0.659 4.979 4.320 -0.000 0.000 0.253 214 K C -1.632 174.886 176.600 -0.137 0.000 0.969 214 K CA -0.574 55.617 56.287 -0.161 0.000 0.908 214 K CB 2.031 34.399 32.500 -0.221 0.000 1.127 214 K HN -0.074 nan 8.250 nan 0.000 0.437 215 V N 2.389 122.236 119.914 -0.112 0.000 2.487 215 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 215 V C -0.503 175.544 176.094 -0.078 0.000 1.028 215 V CA -0.619 61.629 62.300 -0.088 0.000 0.860 215 V CB 2.020 33.810 31.823 -0.056 0.000 0.991 215 V HN 0.801 nan 8.190 nan 0.000 0.427 216 T N 4.268 118.780 114.554 -0.070 0.000 2.770 216 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 216 T C -0.262 174.412 174.700 -0.044 0.000 0.988 216 T CA -0.298 61.770 62.100 -0.054 0.000 0.957 216 T CB 1.507 70.345 68.868 -0.049 0.000 0.930 216 T HN 0.350 nan 8.240 nan 0.000 0.443 217 V N 4.369 124.260 119.914 -0.038 0.000 2.567 217 V HA 0.567 4.687 4.120 -0.000 0.000 0.289 217 V C -0.057 176.015 176.094 -0.036 0.000 1.049 217 V CA -0.546 61.732 62.300 -0.036 0.000 0.969 217 V CB 1.566 33.367 31.823 -0.036 0.000 0.995 217 V HN 0.693 nan 8.190 nan 0.000 0.471 218 V N 3.513 123.402 119.914 -0.042 0.000 2.709 218 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 218 V C -0.541 175.514 176.094 -0.064 0.000 1.062 218 V CA -0.775 61.495 62.300 -0.049 0.000 0.901 218 V CB 1.803 33.591 31.823 -0.058 0.000 1.003 218 V HN 1.018 nan 8.190 nan 0.000 0.425 219 D N 2.593 122.948 120.400 -0.075 0.000 2.658 219 D HA 0.275 4.915 4.640 -0.000 0.000 0.243 219 D C 0.929 177.086 176.300 -0.239 0.000 1.159 219 D CA -0.799 53.121 54.000 -0.133 0.000 1.084 219 D CB 0.874 41.613 40.800 -0.101 0.000 1.227 219 D HN 0.337 nan 8.370 nan 0.000 0.636 220 K N -1.348 118.765 120.400 -0.478 0.000 2.442 220 K HA -0.000 4.319 4.320 -0.000 0.000 0.198 220 K C 0.244 176.354 176.600 -0.817 0.000 1.042 220 K CA 0.803 56.657 56.287 -0.721 0.000 0.958 220 K CB -0.179 31.722 32.500 -0.998 0.000 0.766 220 K HN 0.343 nan 8.250 nan 0.000 0.474 221 F N -0.290 119.653 119.950 -0.012 0.000 2.683 221 F HA 0.385 4.912 4.527 -0.000 0.000 0.306 221 F C 0.691 176.479 175.800 -0.020 0.000 1.102 221 F CA -0.077 57.915 58.000 -0.013 0.000 1.244 221 F CB 1.144 40.137 39.000 -0.012 0.000 1.029 221 F HN 0.085 nan 8.300 nan 0.000 0.545 222 G N 0.451 109.276 108.800 0.042 0.000 2.373 222 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.634 222 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.634 222 G C -0.751 174.149 174.900 0.001 0.000 1.267 222 G CA -1.258 43.851 45.100 0.016 0.000 1.008 222 G HN 0.038 nan 8.290 nan 0.000 0.497 223 I N 0.769 121.332 120.570 -0.012 0.000 2.710 223 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 223 I C 1.077 177.195 176.117 0.001 0.000 1.181 223 I CA 0.054 61.344 61.300 -0.016 0.000 1.430 223 I CB 0.554 38.541 38.000 -0.022 0.000 1.367 223 I HN 0.294 nan 8.210 nan 0.000 0.577 224 I N 6.496 127.064 120.570 -0.004 0.000 2.389 224 I HA 0.021 4.191 4.170 -0.000 0.000 0.295 224 I C 0.240 176.357 176.117 -0.001 0.000 1.117 224 I CA 0.155 61.456 61.300 0.002 0.000 1.317 224 I CB -0.321 37.675 38.000 -0.007 0.000 1.431 224 I HN 0.582 nan 8.210 nan 0.000 0.521 225 N N 5.862 124.565 118.700 0.005 0.000 2.400 225 N HA 0.076 4.816 4.740 -0.000 0.000 0.288 225 N C 0.710 176.222 175.510 0.004 0.000 1.024 225 N CA -0.230 52.823 53.050 0.006 0.000 0.894 225 N CB 1.889 40.381 38.487 0.009 0.000 1.173 225 N HN 0.529 nan 8.380 nan 0.000 0.487 226 E N 2.027 122.229 120.200 0.004 0.000 2.106 226 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 226 E C 0.508 177.110 176.600 0.003 0.000 0.984 226 E CA 1.112 57.513 56.400 0.002 0.000 0.806 226 E CB 0.201 29.901 29.700 0.000 0.000 0.750 226 E HN 0.721 nan 8.360 nan 0.000 0.458 227 Q N 0.323 120.127 119.800 0.007 0.000 2.265 227 Q HA 0.084 4.424 4.340 -0.000 0.000 0.217 227 Q C -0.504 175.498 176.000 0.003 0.000 0.916 227 Q CA 0.283 56.089 55.803 0.005 0.000 0.948 227 Q CB 0.222 28.966 28.738 0.009 0.000 1.020 227 Q HN 0.107 nan 8.270 nan 0.000 0.462 228 E N 0.944 121.146 120.200 0.002 0.000 3.108 228 E HA 0.311 4.660 4.350 -0.000 0.000 0.228 228 E C -0.903 175.695 176.600 -0.002 0.000 1.176 228 E CA -0.529 55.871 56.400 -0.000 0.000 0.881 228 E CB 1.254 30.955 29.700 0.002 0.000 1.354 228 E HN 0.400 nan 8.360 nan 0.000 0.400 229 A N 1.873 124.690 122.820 -0.005 0.000 3.029 229 A HA 0.186 4.506 4.320 -0.000 0.000 0.256 229 A C 1.070 178.647 177.584 -0.012 0.000 1.913 229 A CA 0.738 52.770 52.037 -0.007 0.000 1.493 229 A CB -0.591 18.404 19.000 -0.008 0.000 0.918 229 A HN 0.494 nan 8.150 nan 0.000 0.616 230 A N -0.908 121.905 122.820 -0.011 0.000 2.624 230 A HA 0.596 4.916 4.320 -0.000 0.000 0.287 230 A C 0.631 178.205 177.584 -0.015 0.000 1.087 230 A CA 0.799 52.824 52.037 -0.020 0.000 0.964 230 A CB -0.111 18.877 19.000 -0.020 0.000 1.231 230 A HN 1.153 nan 8.150 nan 0.000 0.551 231 Q N -0.893 118.905 119.800 -0.004 0.000 2.342 231 Q HA 0.805 5.145 4.340 -0.000 0.000 0.267 231 Q C 0.166 176.169 176.000 0.005 0.000 1.038 231 Q CA -0.169 55.641 55.803 0.012 0.000 0.832 231 Q CB 0.432 29.182 28.738 0.020 0.000 1.323 231 Q HN 1.886 nan 8.270 nan 0.000 0.448 232 L N 0.290 121.522 121.223 0.015 0.000 2.484 232 L HA 0.514 4.854 4.340 -0.000 0.000 0.297 232 L C 1.693 178.563 176.870 0.000 0.000 1.292 232 L CA 0.809 55.654 54.840 0.008 0.000 0.827 232 L CB -0.881 41.193 42.059 0.025 0.000 1.077 232 L HN 1.901 nan 8.230 nan 0.000 0.560 233 A N 0.924 123.742 122.820 -0.004 0.000 2.223 233 A HA 0.552 4.872 4.320 -0.000 0.000 0.222 233 A C -0.382 177.196 177.584 -0.010 0.000 1.317 233 A CA 0.482 52.515 52.037 -0.007 0.000 0.985 233 A CB -1.782 17.214 19.000 -0.006 0.000 0.858 233 A HN 1.896 nan 8.150 nan 0.000 0.496 239 I N 2.478 123.040 120.570 -0.013 0.000 2.339 239 I HA 0.066 4.236 4.170 -0.000 0.000 0.245 239 I C 2.616 178.723 176.117 -0.017 0.000 1.096 239 I CA 1.443 62.735 61.300 -0.014 0.000 1.408 239 I CB -0.480 37.512 38.000 -0.014 0.000 1.092 239 I HN 0.040 nan 8.210 nan 0.000 0.423 240 A N 0.862 123.670 122.820 -0.021 0.000 1.978 240 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 240 A C 2.263 179.833 177.584 -0.023 0.000 1.170 240 A CA 1.725 53.748 52.037 -0.024 0.000 0.636 240 A CB -0.632 18.350 19.000 -0.030 0.000 0.810 240 A HN 0.402 nan 8.150 nan 0.000 0.448 241 K N -0.442 119.947 120.400 -0.018 0.000 2.044 241 K HA -0.130 4.189 4.320 -0.000 0.000 0.210 241 K C 1.715 178.305 176.600 -0.017 0.000 1.049 241 K CA 1.573 57.851 56.287 -0.015 0.000 0.927 241 K CB -0.566 31.929 32.500 -0.009 0.000 0.713 241 K HN 0.272 nan 8.250 nan 0.000 0.443 242 V N 1.465 121.370 119.914 -0.016 0.000 2.490 242 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 242 V C 2.166 178.247 176.094 -0.023 0.000 1.061 242 V CA 2.233 64.523 62.300 -0.016 0.000 1.064 242 V CB -0.655 31.161 31.823 -0.013 0.000 0.670 242 V HN 0.619 nan 8.190 nan 0.000 0.461 243 T N -2.781 111.757 114.554 -0.027 0.000 3.044 243 T HA 0.187 4.537 4.350 -0.000 0.000 0.260 243 T C 0.503 175.174 174.700 -0.048 0.000 1.019 243 T CA -0.135 61.944 62.100 -0.034 0.000 0.921 243 T CB -0.140 68.711 68.868 -0.027 0.000 1.053 243 T HN 0.596 nan 8.240 nan 0.000 0.533 244 N N 0.842 119.514 118.700 -0.048 0.000 2.577 244 N HA 0.376 5.116 4.740 -0.000 0.000 0.285 244 N C -0.403 175.070 175.510 -0.062 0.000 1.309 244 N CA -0.784 52.230 53.050 -0.060 0.000 0.798 244 N CB 1.399 39.857 38.487 -0.048 0.000 1.463 244 N HN -0.026 nan 8.380 nan 0.000 0.518 245 R N 0.030 120.486 120.500 -0.073 0.000 3.225 245 R HA -0.152 4.188 4.340 -0.000 0.000 0.245 245 R C -0.559 175.714 176.300 -0.045 0.000 0.928 245 R CA 0.556 56.625 56.100 -0.052 0.000 0.632 245 R CB -1.940 28.347 30.300 -0.021 0.000 1.038 245 R HN 0.626 nan 8.270 nan 0.000 0.461 246 E N 0.028 120.157 120.200 -0.118 0.000 2.416 246 E HA -0.015 4.334 4.350 -0.000 0.000 0.189 246 E C 0.400 177.010 176.600 0.018 0.000 1.091 246 E CA 0.256 56.602 56.400 -0.089 0.000 0.889 246 E CB -0.079 29.536 29.700 -0.141 0.000 1.015 246 E HN 0.409 nan 8.360 nan 0.000 0.479 247 F N 0.427 120.363 119.950 -0.024 0.000 2.727 247 F HA 0.204 4.730 4.527 -0.000 0.000 0.302 247 F C 0.485 176.270 175.800 -0.024 0.000 1.107 247 F CA -0.489 57.497 58.000 -0.024 0.000 1.277 247 F CB 0.349 39.332 39.000 -0.028 0.000 1.079 247 F HN -0.175 nan 8.300 nan 0.000 0.594 248 K N 0.688 121.188 120.400 0.166 0.000 3.585 248 K HA -0.191 4.129 4.320 -0.000 0.000 0.275 248 K C 0.178 176.816 176.600 0.062 0.000 1.026 248 K CA 0.521 56.856 56.287 0.081 0.000 0.800 248 K CB -1.568 30.967 32.500 0.060 0.000 1.401 248 K HN 0.092 nan 8.250 nan 0.000 0.453 249 S N 0.705 116.442 115.700 0.062 0.000 2.448 249 S HA 0.455 4.924 4.470 -0.000 0.000 0.279 249 S C 0.789 175.393 174.600 0.007 0.000 1.195 249 S CA -0.032 58.185 58.200 0.029 0.000 1.051 249 S CB 0.698 63.916 63.200 0.029 0.000 0.948 249 S HN 0.489 nan 8.310 nan 0.000 0.493 250 G N 3.997 112.796 108.800 -0.001 0.000 3.286 250 G HA2 0.578 4.538 3.960 -0.000 0.000 0.303 250 G HA3 0.578 4.538 3.960 -0.000 0.000 0.303 250 G C 0.266 175.157 174.900 -0.015 0.000 0.974 250 G CA 0.218 45.315 45.100 -0.005 0.000 1.635 250 G HN 0.979 nan 8.290 nan 0.000 0.535 251 T N 0.309 114.848 114.554 -0.025 0.000 2.538 251 T HA 0.760 5.110 4.350 -0.000 0.000 0.216 251 T C -0.477 174.192 174.700 -0.052 0.000 0.763 251 T CA -0.464 61.613 62.100 -0.040 0.000 1.313 251 T CB 0.570 69.404 68.868 -0.056 0.000 1.592 251 T HN 0.346 nan 8.240 nan 0.000 0.466 252 L N -0.020 121.148 121.223 -0.091 0.000 2.283 252 L HA 0.609 4.949 4.340 -0.000 0.000 0.259 252 L C 1.543 178.294 176.870 -0.198 0.000 1.027 252 L CA -0.344 54.424 54.840 -0.121 0.000 0.828 252 L CB 2.036 44.021 42.059 -0.123 0.000 1.380 252 L HN 0.885 nan 8.230 nan 0.000 0.425 253 E N 0.374 120.442 120.200 -0.221 0.000 2.086 253 E HA -0.310 4.040 4.350 -0.000 0.000 0.205 253 E C 1.347 177.652 176.600 -0.492 0.000 1.027 253 E CA 2.364 58.594 56.400 -0.283 0.000 0.830 253 E CB -0.208 29.343 29.700 -0.247 0.000 0.751 253 E HN 0.719 nan 8.360 nan 0.000 0.456 254 D N -0.205 119.695 120.400 -0.832 0.000 2.133 254 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 254 D C 1.317 177.269 176.300 -0.580 0.000 1.001 254 D CA 1.938 55.209 54.000 -1.215 0.000 0.844 254 D CB -0.584 39.507 40.800 -1.181 0.000 0.944 254 D HN 0.295 nan 8.370 nan 0.000 0.447 255 A N -0.421 122.184 122.820 -0.359 0.000 2.250 255 A HA 0.131 4.451 4.320 -0.000 0.000 0.208 255 A C 2.040 179.530 177.584 -0.157 0.000 1.254 255 A CA 0.119 52.033 52.037 -0.205 0.000 0.858 255 A CB -0.442 18.475 19.000 -0.139 0.000 0.820 255 A HN 0.396 nan 8.150 nan 0.000 0.484 256 L N -1.748 119.362 121.223 -0.188 0.000 2.653 256 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 256 L C 1.701 178.513 176.870 -0.095 0.000 1.055 256 L CA 0.118 54.886 54.840 -0.120 0.000 0.880 256 L CB -0.064 41.927 42.059 -0.114 0.000 1.195 256 L HN 0.243 nan 8.230 nan 0.000 0.492 257 E N 0.965 121.096 120.200 -0.115 0.000 2.204 257 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 257 E C 1.208 177.788 176.600 -0.033 0.000 0.990 257 E CA 0.571 56.941 56.400 -0.049 0.000 0.821 257 E CB -0.545 29.149 29.700 -0.010 0.000 0.750 257 E HN 0.340 nan 8.360 nan 0.000 0.477 258 G N 1.335 110.104 108.800 -0.052 0.000 2.148 258 G HA2 0.077 4.037 3.960 -0.000 0.000 0.275 258 G HA3 0.077 4.037 3.960 -0.000 0.000 0.275 258 G C 0.633 175.522 174.900 -0.018 0.000 0.979 258 G CA 0.500 45.582 45.100 -0.031 0.000 1.154 258 G HN 0.344 nan 8.290 nan 0.000 0.377 259 A N 0.876 123.691 122.820 -0.008 0.000 2.739 259 A HA 0.153 4.473 4.320 -0.000 0.000 0.296 259 A C 0.787 178.358 177.584 -0.022 0.000 1.488 259 A CA 1.444 53.477 52.037 -0.007 0.000 0.746 259 A CB -2.030 16.969 19.000 -0.002 0.000 1.047 259 A HN 2.021 nan 8.150 nan 0.000 0.477 260 D N -0.619 119.762 120.400 -0.031 0.000 2.168 260 D HA 0.680 5.320 4.640 -0.000 0.000 0.246 260 D C 0.882 177.140 176.300 -0.070 0.000 1.050 260 D CA -0.034 53.923 54.000 -0.071 0.000 0.857 260 D CB 0.559 41.320 40.800 -0.066 0.000 1.169 260 D HN 0.590 nan 8.370 nan 0.000 0.453 261 I N -0.168 120.307 120.570 -0.158 0.000 3.111 261 I HA 0.210 4.380 4.170 -0.000 0.000 0.272 261 I C -0.097 176.054 176.117 0.056 0.000 1.268 261 I CA 0.598 61.842 61.300 -0.094 0.000 1.467 261 I CB -0.736 37.179 38.000 -0.140 0.000 1.087 261 I HN 0.636 nan 8.210 nan 0.000 0.467 262 F N -0.696 119.274 119.950 0.033 0.000 2.838 262 F HA 0.410 4.937 4.527 -0.000 0.000 0.327 262 F C -1.775 174.053 175.800 0.047 0.000 1.132 262 F CA -1.924 56.097 58.000 0.035 0.000 0.931 262 F CB 0.277 39.313 39.000 0.060 0.000 1.279 262 F HN -0.232 nan 8.300 nan 0.000 0.456 263 I N 1.958 122.750 120.570 0.370 0.000 2.474 263 I HA 0.879 5.049 4.170 -0.000 0.000 0.294 263 I C -0.412 175.883 176.117 0.296 0.000 1.005 263 I CA -0.739 60.715 61.300 0.257 0.000 1.113 263 I CB 1.831 39.909 38.000 0.131 0.000 1.289 263 I HN 1.104 nan 8.210 nan 0.000 0.436 264 G N 7.155 116.109 108.800 0.255 0.000 2.417 264 G HA2 0.603 4.563 3.960 -0.000 0.000 0.320 264 G HA3 0.603 4.563 3.960 -0.000 0.000 0.320 264 G C -0.834 174.134 174.900 0.112 0.000 1.204 264 G CA -0.425 44.802 45.100 0.212 0.000 0.923 264 G HN 0.642 nan 8.290 nan 0.000 0.466 265 V N -0.036 119.932 119.914 0.090 0.000 3.145 265 V HA 0.886 5.006 4.120 -0.000 0.000 0.311 265 V C 0.401 176.506 176.094 0.018 0.000 1.238 265 V CA -0.764 61.563 62.300 0.044 0.000 1.066 265 V CB 1.648 33.496 31.823 0.041 0.000 1.144 265 V HN 0.587 nan 8.190 nan 0.000 0.465 266 S N -0.862 114.840 115.700 0.002 0.000 2.760 266 S HA 0.612 5.082 4.470 -0.000 0.000 0.263 266 S C 0.198 174.791 174.600 -0.012 0.000 1.007 266 S CA 0.490 58.685 58.200 -0.007 0.000 1.358 266 S CB 0.777 63.967 63.200 -0.017 0.000 1.228 266 S HN 1.417 nan 8.310 nan 0.000 0.684 267 A N 2.472 125.285 122.820 -0.012 0.000 2.342 267 A HA 0.781 5.101 4.320 -0.000 0.000 0.323 267 A C -3.130 174.448 177.584 -0.011 0.000 1.125 267 A CA -2.098 49.931 52.037 -0.014 0.000 0.785 267 A CB 0.454 19.442 19.000 -0.020 0.000 1.221 267 A HN -0.019 nan 8.150 nan 0.000 0.463 268 P HA 0.147 nan 4.420 nan 0.000 0.257 268 P C 1.065 178.360 177.300 -0.009 0.000 1.189 268 P CA 2.002 65.092 63.100 -0.017 0.000 0.780 268 P CB 0.322 32.020 31.700 -0.004 0.000 0.772 269 G N 2.870 111.653 108.800 -0.028 0.000 2.309 269 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.286 269 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.286 269 G C 0.968 175.871 174.900 0.006 0.000 1.002 269 G CA 0.294 45.384 45.100 -0.017 0.000 0.786 269 G HN 0.433 nan 8.290 nan 0.000 0.511 270 V N -0.509 119.428 119.914 0.037 0.000 3.078 270 V HA 0.110 4.230 4.120 -0.000 0.000 0.265 270 V C 1.582 177.815 176.094 0.231 0.000 1.122 270 V CA 1.426 63.791 62.300 0.109 0.000 1.141 270 V CB 0.002 31.879 31.823 0.090 0.000 0.735 270 V HN 0.512 nan 8.190 nan 0.000 0.498 271 L N 1.813 123.118 121.223 0.137 0.000 2.283 271 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 271 L C -0.069 176.716 176.870 -0.141 0.000 1.033 271 L CA -0.379 54.575 54.840 0.192 0.000 0.848 271 L CB 0.688 42.849 42.059 0.169 0.000 1.226 271 L HN 0.160 nan 8.230 nan 0.000 0.429 272 K N 3.475 123.461 120.400 -0.690 0.000 2.312 272 K HA 0.294 4.614 4.320 -0.000 0.000 0.287 272 K C 1.152 177.390 176.600 -0.603 0.000 1.062 272 K CA 0.163 55.985 56.287 -0.775 0.000 0.934 272 K CB 1.714 33.527 32.500 -1.145 0.000 1.027 272 K HN 0.721 nan 8.250 nan 0.000 0.478 273 A N 4.255 126.893 122.820 -0.304 0.000 1.916 273 A HA -0.376 3.944 4.320 -0.000 0.000 0.224 273 A C 1.731 179.230 177.584 -0.142 0.000 1.366 273 A CA 2.415 54.352 52.037 -0.167 0.000 0.692 273 A CB -0.666 18.262 19.000 -0.121 0.000 0.841 273 A HN 0.917 nan 8.150 nan 0.000 0.480 274 E N -0.722 119.349 120.200 -0.215 0.000 2.136 274 E HA -0.286 4.064 4.350 -0.000 0.000 0.208 274 E C 1.685 178.322 176.600 0.062 0.000 1.035 274 E CA 1.846 58.184 56.400 -0.105 0.000 0.838 274 E CB -0.533 29.080 29.700 -0.145 0.000 0.748 274 E HN 0.873 nan 8.360 nan 0.000 0.459 275 W N 0.610 121.909 121.300 -0.002 0.000 2.335 275 W HA -0.080 4.580 4.660 -0.000 0.000 0.311 275 W C 2.208 178.726 176.519 -0.001 0.000 1.213 275 W CA 0.547 57.891 57.345 -0.002 0.000 1.274 275 W CB -1.338 28.120 29.460 -0.003 0.000 1.148 275 W HN 0.100 nan 8.180 nan 0.000 0.498 276 I N 0.827 121.531 120.570 0.222 0.000 2.182 276 I HA -0.447 3.723 4.170 -0.000 0.000 0.248 276 I C 2.359 178.534 176.117 0.097 0.000 1.073 276 I CA 2.023 63.399 61.300 0.126 0.000 1.335 276 I CB -0.985 37.055 38.000 0.067 0.000 1.031 276 I HN -0.127 nan 8.210 nan 0.000 0.420 277 S N 0.508 116.260 115.700 0.088 0.000 2.380 277 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 277 S C 1.780 176.420 174.600 0.066 0.000 1.043 277 S CA 1.652 59.892 58.200 0.066 0.000 1.038 277 S CB -0.312 62.923 63.200 0.059 0.000 0.872 277 S HN 0.398 nan 8.310 nan 0.000 0.456 278 K N 0.459 120.912 120.400 0.087 0.000 2.487 278 K HA 0.255 4.575 4.320 -0.000 0.000 0.192 278 K C 0.651 177.278 176.600 0.044 0.000 1.027 278 K CA 0.104 56.428 56.287 0.062 0.000 1.054 278 K CB -0.101 32.438 32.500 0.065 0.000 0.824 278 K HN 0.396 nan 8.250 nan 0.000 0.510 279 M N 0.125 119.758 119.600 0.054 0.000 2.055 279 M HA 0.206 4.686 4.480 -0.000 0.000 0.279 279 M C 0.920 177.235 176.300 0.026 0.000 1.236 279 M CA -0.423 54.900 55.300 0.039 0.000 1.074 279 M CB 0.386 33.019 32.600 0.055 0.000 1.394 279 M HN 0.111 nan 8.290 nan 0.000 0.492 280 A N 0.331 123.160 122.820 0.016 0.000 2.297 280 A HA 0.350 4.669 4.320 -0.000 0.000 0.279 280 A C 1.293 178.885 177.584 0.013 0.000 1.219 280 A CA 0.615 52.657 52.037 0.008 0.000 0.827 280 A CB -0.736 18.262 19.000 -0.002 0.000 1.129 280 A HN 0.938 nan 8.150 nan 0.000 0.511 281 A N -0.514 122.305 122.820 -0.002 0.000 1.835 281 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 281 A C 1.305 178.876 177.584 -0.022 0.000 1.199 281 A CA 1.272 53.299 52.037 -0.016 0.000 0.615 281 A CB -0.330 18.648 19.000 -0.037 0.000 0.838 281 A HN 0.599 nan 8.150 nan 0.000 0.444 282 R N 0.650 121.123 120.500 -0.044 0.000 2.666 282 R HA 0.266 4.606 4.340 -0.000 0.000 0.275 282 R C -2.929 173.428 176.300 0.095 0.000 1.266 282 R CA -2.020 54.047 56.100 -0.054 0.000 1.401 282 R CB 0.172 30.275 30.300 -0.329 0.000 1.145 282 R HN 0.394 nan 8.270 nan 0.000 0.581 283 P HA 0.064 nan 4.420 nan 0.000 0.276 283 P C 0.161 177.538 177.300 0.129 0.000 1.264 283 P CA -0.022 63.154 63.100 0.125 0.000 0.769 283 P CB 1.042 32.794 31.700 0.086 0.000 0.840 284 V N 5.835 125.847 119.914 0.164 0.000 2.863 284 V HA 0.423 4.542 4.120 -0.000 0.000 0.307 284 V C 0.837 176.869 176.094 -0.103 0.000 1.061 284 V CA -0.498 61.792 62.300 -0.017 0.000 1.024 284 V CB 1.142 32.934 31.823 -0.052 0.000 1.049 284 V HN 0.441 nan 8.190 nan 0.000 0.471 285 I N 2.310 122.618 120.570 -0.436 0.000 2.649 285 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 285 I C -1.707 174.015 176.117 -0.658 0.000 1.222 285 I CA -0.116 60.975 61.300 -0.348 0.000 1.046 285 I CB 2.251 40.143 38.000 -0.180 0.000 1.272 285 I HN 0.421 nan 8.210 nan 0.000 0.425 286 F N 5.143 125.079 119.950 -0.023 0.000 2.451 286 F HA 0.471 4.998 4.527 -0.000 0.000 0.367 286 F C 0.608 176.383 175.800 -0.041 0.000 1.100 286 F CA -0.657 57.312 58.000 -0.051 0.000 1.171 286 F CB 1.569 40.525 39.000 -0.074 0.000 1.405 286 F HN 0.429 nan 8.300 nan 0.000 0.482 287 A N 4.113 126.960 122.820 0.046 0.000 2.807 287 A HA 0.369 4.689 4.320 -0.000 0.000 0.307 287 A C 1.105 178.697 177.584 0.014 0.000 1.532 287 A CA -0.275 51.763 52.037 0.001 0.000 1.215 287 A CB -0.043 18.907 19.000 -0.084 0.000 1.127 287 A HN 0.595 nan 8.150 nan 0.000 0.543 288 M N 1.450 121.074 119.600 0.041 0.000 2.618 288 M HA 0.078 4.558 4.480 -0.000 0.000 0.240 288 M C 1.250 177.554 176.300 0.007 0.000 1.123 288 M CA 0.078 55.397 55.300 0.031 0.000 1.060 288 M CB -1.460 31.158 32.600 0.030 0.000 1.535 288 M HN 0.719 nan 8.290 nan 0.000 0.507 289 A N 2.986 125.798 122.820 -0.013 0.000 2.548 289 A HA 0.141 4.461 4.320 -0.000 0.000 0.247 289 A C 0.677 178.249 177.584 -0.021 0.000 1.067 289 A CA -0.308 51.717 52.037 -0.020 0.000 0.757 289 A CB -0.717 18.262 19.000 -0.036 0.000 0.996 289 A HN 0.687 nan 8.150 nan 0.000 0.504 290 N N 3.625 122.323 118.700 -0.003 0.000 2.148 290 N HA 0.111 4.851 4.740 -0.000 0.000 0.212 290 N C -1.601 173.912 175.510 0.005 0.000 1.340 290 N CA 0.223 53.279 53.050 0.009 0.000 0.882 290 N CB -0.465 38.032 38.487 0.015 0.000 1.085 290 N HN 0.366 nan 8.380 nan 0.000 0.437 291 P HA -0.314 nan 4.420 nan 0.000 0.264 291 P C -0.154 177.158 177.300 0.021 0.000 0.781 291 P CA 2.027 65.150 63.100 0.039 0.000 1.023 291 P CB -0.275 31.449 31.700 0.040 0.000 0.847 292 I N 0.353 120.927 120.570 0.007 0.000 2.278 292 I HA 0.149 4.319 4.170 -0.000 0.000 0.296 292 I C -1.927 174.106 176.117 -0.139 0.000 1.121 292 I CA -2.048 59.226 61.300 -0.043 0.000 1.267 292 I CB 0.642 38.662 38.000 0.034 0.000 1.447 292 I HN 0.029 nan 8.210 nan 0.000 0.509 293 P HA 0.028 nan 4.420 nan 0.000 0.274 293 P C 0.319 177.488 177.300 -0.219 0.000 1.264 293 P CA -0.076 62.872 63.100 -0.252 0.000 0.795 293 P CB 0.656 32.143 31.700 -0.355 0.000 1.064 294 E N -0.486 119.628 120.200 -0.144 0.000 2.274 294 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 294 E C 0.514 177.052 176.600 -0.103 0.000 0.996 294 E CA 0.713 57.063 56.400 -0.083 0.000 0.840 294 E CB -0.117 29.566 29.700 -0.029 0.000 0.772 294 E HN 0.248 nan 8.360 nan 0.000 0.491 295 I N -0.224 120.233 120.570 -0.188 0.000 2.748 295 I HA 0.048 4.218 4.170 -0.000 0.000 0.283 295 I C -1.453 174.512 176.117 -0.253 0.000 1.653 295 I CA -0.802 60.402 61.300 -0.160 0.000 1.093 295 I CB 0.688 38.637 38.000 -0.084 0.000 1.545 295 I HN -0.173 nan 8.210 nan 0.000 0.429 296 Y N 8.348 128.538 120.300 -0.182 0.000 2.717 296 Y HA 0.070 4.620 4.550 -0.000 0.000 0.330 296 Y C -1.593 174.017 175.900 -0.483 0.000 1.217 296 Y CA -0.708 57.173 58.100 -0.366 0.000 1.506 296 Y CB -0.062 38.246 38.460 -0.253 0.000 1.268 296 Y HN 0.460 nan 8.280 nan 0.000 0.561 297 P HA -0.285 nan 4.420 nan 0.000 0.217 297 P C 1.205 178.329 177.300 -0.293 0.000 1.158 297 P CA 2.290 65.092 63.100 -0.496 0.000 0.887 297 P CB 0.192 31.497 31.700 -0.657 0.000 0.792 298 D N -0.399 119.832 120.400 -0.281 0.000 2.097 298 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 298 D C 1.816 178.085 176.300 -0.052 0.000 0.984 298 D CA 1.231 55.195 54.000 -0.060 0.000 0.826 298 D CB -1.016 39.833 40.800 0.082 0.000 0.973 298 D HN 0.099 nan 8.370 nan 0.000 0.460 299 E N 0.969 121.138 120.200 -0.053 0.000 2.333 299 E HA -0.048 4.302 4.350 -0.000 0.000 0.198 299 E C 1.483 178.055 176.600 -0.046 0.000 1.007 299 E CA 1.190 57.573 56.400 -0.029 0.000 0.845 299 E CB -0.394 29.315 29.700 0.016 0.000 0.766 299 E HN 0.392 nan 8.360 nan 0.000 0.507 300 A N -0.756 122.021 122.820 -0.071 0.000 2.343 300 A HA 0.269 4.589 4.320 -0.000 0.000 0.223 300 A C 1.764 179.316 177.584 -0.053 0.000 1.214 300 A CA -0.237 51.761 52.037 -0.066 0.000 0.900 300 A CB 0.055 19.002 19.000 -0.088 0.000 0.942 300 A HN 0.276 nan 8.150 nan 0.000 0.507 301 L N -0.198 120.992 121.223 -0.054 0.000 2.202 301 L HA -0.063 4.276 4.340 -0.000 0.000 0.205 301 L C 2.363 179.224 176.870 -0.014 0.000 1.083 301 L CA 1.408 56.226 54.840 -0.036 0.000 0.790 301 L CB -0.241 41.794 42.059 -0.040 0.000 0.942 301 L HN 0.636 nan 8.230 nan 0.000 0.452 302 E N 0.407 120.598 120.200 -0.015 0.000 2.418 302 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 302 E C 1.901 178.497 176.600 -0.006 0.000 1.026 302 E CA 0.902 57.298 56.400 -0.007 0.000 0.862 302 E CB -0.107 29.587 29.700 -0.010 0.000 0.799 302 E HN 0.370 nan 8.360 nan 0.000 0.518 303 A N 1.112 123.926 122.820 -0.010 0.000 1.975 303 A HA 0.369 4.689 4.320 -0.000 0.000 0.215 303 A C 2.011 179.603 177.584 0.013 0.000 1.170 303 A CA 0.886 52.921 52.037 -0.004 0.000 0.656 303 A CB -0.134 18.859 19.000 -0.012 0.000 0.821 303 A HN 0.517 nan 8.150 nan 0.000 0.449 304 G N -2.698 106.113 108.800 0.018 0.000 2.456 304 G HA2 0.327 4.287 3.960 -0.000 0.000 0.208 304 G HA3 0.327 4.287 3.960 -0.000 0.000 0.208 304 G C 0.230 175.162 174.900 0.054 0.000 1.004 304 G CA 0.057 45.178 45.100 0.036 0.000 0.791 304 G HN 1.210 nan 8.290 nan 0.000 0.537 305 A N -0.299 122.543 122.820 0.037 0.000 2.407 305 A HA 0.627 4.947 4.320 -0.000 0.000 0.248 305 A C 0.581 178.217 177.584 0.086 0.000 1.082 305 A CA 0.539 52.603 52.037 0.045 0.000 0.785 305 A CB 0.572 19.564 19.000 -0.013 0.000 1.020 305 A HN 1.064 nan 8.150 nan 0.000 0.489 306 Y N 1.600 121.883 120.300 -0.028 0.000 2.503 306 Y HA 0.432 4.982 4.550 -0.000 0.000 0.277 306 Y C 0.115 175.987 175.900 -0.046 0.000 1.102 306 Y CA 0.406 58.492 58.100 -0.022 0.000 1.261 306 Y CB 0.331 38.790 38.460 -0.001 0.000 1.096 306 Y HN 0.468 nan 8.280 nan 0.000 0.546 307 I N 0.702 121.204 120.570 -0.115 0.000 2.656 307 I HA 0.419 4.588 4.170 -0.000 0.000 0.292 307 I C -1.601 174.348 176.117 -0.280 0.000 1.144 307 I CA -1.106 60.049 61.300 -0.242 0.000 1.038 307 I CB 2.573 40.452 38.000 -0.202 0.000 1.244 307 I HN -0.441 nan 8.210 nan 0.000 0.420 308 V N 3.480 123.227 119.914 -0.280 0.000 2.686 308 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 308 V C -0.074 175.878 176.094 -0.237 0.000 1.065 308 V CA -0.423 61.699 62.300 -0.297 0.000 0.894 308 V CB 1.999 33.696 31.823 -0.211 0.000 1.004 308 V HN 0.937 nan 8.190 nan 0.000 0.424 309 G N 1.824 110.470 108.800 -0.258 0.000 2.620 309 G HA2 0.834 4.794 3.960 -0.000 0.000 0.301 309 G HA3 0.834 4.794 3.960 -0.000 0.000 0.301 309 G C -0.598 174.348 174.900 0.077 0.000 1.347 309 G CA 0.079 45.192 45.100 0.021 0.000 0.971 309 G HN 0.919 nan 8.290 nan 0.000 0.488 310 T N -2.239 112.376 114.554 0.100 0.000 2.618 310 T HA 0.662 5.012 4.350 -0.000 0.000 0.286 310 T C 0.641 175.399 174.700 0.096 0.000 1.027 310 T CA 0.087 62.233 62.100 0.076 0.000 1.063 310 T CB 1.608 70.499 68.868 0.037 0.000 1.440 310 T HN 1.223 nan 8.240 nan 0.000 0.505 311 G N 0.138 108.984 108.800 0.077 0.000 3.805 311 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 311 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 311 G C 0.015 174.966 174.900 0.085 0.000 1.077 311 G CA -0.586 44.558 45.100 0.074 0.000 0.852 311 G HN 0.599 nan 8.290 nan 0.000 0.531 312 R N 0.422 120.994 120.500 0.120 0.000 2.445 312 R HA 0.306 4.646 4.340 -0.000 0.000 0.308 312 R C 1.265 177.636 176.300 0.118 0.000 0.961 312 R CA -0.093 56.089 56.100 0.136 0.000 0.862 312 R CB 1.734 32.167 30.300 0.221 0.000 1.144 312 R HN 0.213 nan 8.270 nan 0.000 0.447 313 S N 1.135 116.874 115.700 0.064 0.000 2.423 313 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 313 S C 1.299 175.891 174.600 -0.013 0.000 1.014 313 S CA 1.441 59.661 58.200 0.033 0.000 0.965 313 S CB -0.148 63.063 63.200 0.020 0.000 0.785 313 S HN 0.767 nan 8.310 nan 0.000 0.495 314 D N 0.608 120.958 120.400 -0.083 0.000 2.183 314 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 314 D C 0.232 176.343 176.300 -0.315 0.000 0.969 314 D CA 0.447 54.298 54.000 -0.249 0.000 0.842 314 D CB -0.430 40.118 40.800 -0.419 0.000 0.957 314 D HN 0.433 nan 8.370 nan 0.000 0.484 315 F N 1.215 121.187 119.950 0.037 0.000 2.380 315 F HA 0.448 4.975 4.527 -0.000 0.000 0.321 315 F C -1.831 173.979 175.800 0.017 0.000 1.103 315 F CA -2.584 55.434 58.000 0.029 0.000 1.067 315 F CB 0.323 39.346 39.000 0.038 0.000 1.265 315 F HN -0.295 nan 8.300 nan 0.000 0.517 316 P HA 0.150 nan 4.420 nan 0.000 0.274 316 P C -1.014 176.343 177.300 0.096 0.000 1.231 316 P CA -0.158 63.008 63.100 0.110 0.000 0.790 316 P CB 0.388 32.132 31.700 0.074 0.000 0.951 317 N N 0.021 118.762 118.700 0.068 0.000 2.688 317 N HA -0.180 4.560 4.740 -0.000 0.000 0.261 317 N C -0.479 175.090 175.510 0.098 0.000 1.116 317 N CA 0.512 53.606 53.050 0.074 0.000 0.689 317 N CB -1.026 37.500 38.487 0.064 0.000 0.882 317 N HN 0.645 nan 8.380 nan 0.000 0.554 318 Q N 0.877 120.728 119.800 0.084 0.000 2.279 318 Q HA 0.437 4.777 4.340 -0.000 0.000 0.256 318 Q C -0.402 175.639 176.000 0.068 0.000 0.937 318 Q CA -0.483 55.372 55.803 0.086 0.000 0.933 318 Q CB 0.605 29.388 28.738 0.075 0.000 1.189 318 Q HN 0.280 nan 8.270 nan 0.000 0.417 319 I N 5.669 126.281 120.570 0.070 0.000 2.269 319 I HA 0.137 4.307 4.170 -0.000 0.000 0.293 319 I C -0.577 175.566 176.117 0.043 0.000 1.106 319 I CA -0.194 61.127 61.300 0.034 0.000 1.248 319 I CB -0.070 37.934 38.000 0.007 0.000 1.444 319 I HN 0.557 nan 8.210 nan 0.000 0.497 320 N N 4.305 123.032 118.700 0.045 0.000 2.321 320 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 320 N C 0.541 176.102 175.510 0.085 0.000 1.048 320 N CA -0.637 52.455 53.050 0.070 0.000 0.836 320 N CB 1.146 39.678 38.487 0.075 0.000 1.269 320 N HN 0.197 nan 8.380 nan 0.000 0.486 321 N N 1.101 119.888 118.700 0.146 0.000 2.096 321 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 321 N C 1.511 177.118 175.510 0.162 0.000 1.017 321 N CA 1.157 54.355 53.050 0.246 0.000 0.870 321 N CB -0.260 38.450 38.487 0.372 0.000 1.024 321 N HN 0.450 nan 8.380 nan 0.000 0.434 322 V N 1.732 121.692 119.914 0.076 0.000 2.313 322 V HA -0.258 3.862 4.120 -0.000 0.000 0.253 322 V C 2.195 178.102 176.094 -0.311 0.000 1.070 322 V CA 1.527 63.695 62.300 -0.220 0.000 1.057 322 V CB -0.613 31.237 31.823 0.045 0.000 0.653 322 V HN 0.327 nan 8.190 nan 0.000 0.450 323 L N -0.675 120.467 121.223 -0.135 0.000 2.633 323 L HA 0.023 4.362 4.340 -0.000 0.000 0.235 323 L C 1.994 178.788 176.870 -0.125 0.000 1.163 323 L CA 0.811 55.573 54.840 -0.130 0.000 0.859 323 L CB -0.607 41.409 42.059 -0.072 0.000 0.973 323 L HN 0.391 nan 8.230 nan 0.000 0.451 324 A N -0.254 122.482 122.820 -0.139 0.000 1.971 324 A HA 0.087 4.407 4.320 -0.000 0.000 0.200 324 A C 1.732 179.281 177.584 -0.058 0.000 1.658 324 A CA 0.040 52.046 52.037 -0.050 0.000 0.962 324 A CB -0.458 18.596 19.000 0.090 0.000 1.053 324 A HN 0.299 nan 8.150 nan 0.000 0.533 325 F N 0.682 120.638 119.950 0.010 0.000 2.269 325 F HA 0.070 4.597 4.527 -0.000 0.000 0.301 325 F C -0.905 174.859 175.800 -0.059 0.000 1.082 325 F CA 1.133 59.125 58.000 -0.015 0.000 1.360 325 F CB -2.049 36.970 39.000 0.032 0.000 1.041 325 F HN 0.112 nan 8.300 nan 0.000 0.512 326 P HA 0.024 nan 4.420 nan 0.000 0.213 326 P C 2.175 179.513 177.300 0.063 0.000 1.170 326 P CA 2.238 65.260 63.100 -0.130 0.000 0.889 326 P CB -0.424 31.150 31.700 -0.210 0.000 0.782 327 G N 0.008 108.796 108.800 -0.019 0.000 2.440 327 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 327 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 327 G C 1.523 176.427 174.900 0.007 0.000 1.154 327 G CA 0.737 45.838 45.100 0.002 0.000 0.767 327 G HN 0.211 nan 8.290 nan 0.000 0.552 328 I N -0.612 119.930 120.570 -0.047 0.000 2.226 328 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 328 I C 2.413 178.430 176.117 -0.167 0.000 1.100 328 I CA 1.009 62.203 61.300 -0.176 0.000 1.374 328 I CB -0.291 37.458 38.000 -0.418 0.000 1.057 328 I HN 0.087 nan 8.210 nan 0.000 0.413 329 F N 0.643 120.600 119.950 0.011 0.000 2.293 329 F HA -0.091 4.435 4.527 -0.000 0.000 0.297 329 F C 2.646 178.503 175.800 0.095 0.000 1.089 329 F CA 0.792 58.847 58.000 0.091 0.000 1.377 329 F CB -0.268 38.892 39.000 0.266 0.000 1.051 329 F HN -0.072 nan 8.300 nan 0.000 0.511 330 R N 1.080 121.745 120.500 0.275 0.000 2.073 330 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 330 R C 2.265 178.627 176.300 0.104 0.000 1.134 330 R CA 1.884 58.092 56.100 0.179 0.000 0.952 330 R CB -1.488 28.894 30.300 0.138 0.000 0.850 330 R HN 0.242 nan 8.270 nan 0.000 0.433 331 G N -0.379 108.455 108.800 0.057 0.000 2.402 331 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 331 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 331 G C 1.583 176.486 174.900 0.006 0.000 1.162 331 G CA 0.870 45.979 45.100 0.015 0.000 0.777 331 G HN 0.516 nan 8.290 nan 0.000 0.539 332 A N 0.322 123.139 122.820 -0.004 0.000 1.898 332 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 332 A C 2.342 179.951 177.584 0.042 0.000 1.181 332 A CA 1.255 53.284 52.037 -0.015 0.000 0.620 332 A CB -0.396 18.554 19.000 -0.083 0.000 0.819 332 A HN 0.286 nan 8.150 nan 0.000 0.442 333 L N 0.432 121.723 121.223 0.112 0.000 2.017 333 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 333 L C 1.865 178.775 176.870 0.067 0.000 1.073 333 L CA 2.063 56.986 54.840 0.139 0.000 0.745 333 L CB -1.279 40.891 42.059 0.185 0.000 0.894 333 L HN 0.362 nan 8.230 nan 0.000 0.432 334 D N -0.531 119.902 120.400 0.054 0.000 2.158 334 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 334 D C 1.981 178.271 176.300 -0.015 0.000 0.995 334 D CA 1.517 55.532 54.000 0.025 0.000 0.846 334 D CB 0.077 40.892 40.800 0.025 0.000 0.941 334 D HN 0.375 nan 8.370 nan 0.000 0.456 335 A N -0.236 122.567 122.820 -0.029 0.000 2.195 335 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 335 A C 0.608 178.123 177.584 -0.114 0.000 1.165 335 A CA -0.009 51.994 52.037 -0.057 0.000 0.806 335 A CB -0.029 18.945 19.000 -0.042 0.000 0.847 335 A HN 0.155 nan 8.150 nan 0.000 0.482 336 R N -1.654 118.753 120.500 -0.154 0.000 3.332 336 R HA -0.168 4.171 4.340 -0.000 0.000 0.263 336 R C 0.193 176.381 176.300 -0.186 0.000 1.053 336 R CA 0.339 56.237 56.100 -0.336 0.000 0.705 336 R CB -2.543 27.422 30.300 -0.557 0.000 1.166 336 R HN 0.714 nan 8.270 nan 0.000 0.427 337 A N 0.997 123.772 122.820 -0.074 0.000 2.450 337 A HA 0.256 4.576 4.320 -0.000 0.000 0.255 337 A C 0.940 178.531 177.584 0.012 0.000 1.096 337 A CA -0.191 51.826 52.037 -0.033 0.000 0.778 337 A CB 0.457 19.440 19.000 -0.028 0.000 1.031 337 A HN 0.318 nan 8.150 nan 0.000 0.494 338 K N 0.527 120.940 120.400 0.021 0.000 2.525 338 K HA 0.141 4.461 4.320 -0.000 0.000 0.192 338 K C 0.290 176.922 176.600 0.053 0.000 1.029 338 K CA 1.019 57.344 56.287 0.064 0.000 1.029 338 K CB 0.145 32.682 32.500 0.061 0.000 0.814 338 K HN 0.738 nan 8.250 nan 0.000 0.503 339 T N -1.065 113.507 114.554 0.029 0.000 2.886 339 T HA 0.268 4.618 4.350 -0.000 0.000 0.341 339 T C -1.763 172.930 174.700 -0.011 0.000 1.839 339 T CA -0.797 61.314 62.100 0.018 0.000 1.052 339 T CB 0.480 69.356 68.868 0.013 0.000 1.715 339 T HN -0.037 nan 8.240 nan 0.000 0.504 340 I N 4.365 124.921 120.570 -0.023 0.000 2.304 340 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 340 I C 1.464 177.573 176.117 -0.014 0.000 1.018 340 I CA -0.593 60.676 61.300 -0.051 0.000 1.260 340 I CB 1.522 39.460 38.000 -0.105 0.000 1.390 340 I HN 0.807 nan 8.210 nan 0.000 0.475 341 T N 2.619 117.166 114.554 -0.010 0.000 2.732 341 T HA 0.202 4.552 4.350 -0.000 0.000 0.287 341 T C 1.160 175.878 174.700 0.030 0.000 0.993 341 T CA -0.680 61.425 62.100 0.010 0.000 0.966 341 T CB 1.516 70.388 68.868 0.007 0.000 1.047 341 T HN 0.252 nan 8.240 nan 0.000 0.527 342 V N 1.597 121.537 119.914 0.044 0.000 2.649 342 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 342 V C 2.841 178.973 176.094 0.063 0.000 1.054 342 V CA 1.525 63.867 62.300 0.069 0.000 1.073 342 V CB -0.832 31.032 31.823 0.068 0.000 0.699 342 V HN 0.931 nan 8.190 nan 0.000 0.463 343 E N 0.113 120.339 120.200 0.043 0.000 2.150 343 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 343 E C 2.112 178.731 176.600 0.032 0.000 0.985 343 E CA 1.159 57.582 56.400 0.039 0.000 0.814 343 E CB -0.505 29.210 29.700 0.024 0.000 0.752 343 E HN 0.508 nan 8.360 nan 0.000 0.466 344 M N 0.860 120.471 119.600 0.018 0.000 2.159 344 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 344 M C 2.372 178.677 176.300 0.008 0.000 1.063 344 M CA 1.714 57.013 55.300 -0.002 0.000 1.110 344 M CB -0.205 32.377 32.600 -0.030 0.000 1.374 344 M HN 0.073 nan 8.290 nan 0.000 0.411 345 Q N -0.044 119.781 119.800 0.042 0.000 2.119 345 Q HA -0.082 4.257 4.340 -0.000 0.000 0.201 345 Q C 1.956 178.012 176.000 0.094 0.000 0.972 345 Q CA 1.136 56.986 55.803 0.079 0.000 0.847 345 Q CB -0.066 28.764 28.738 0.153 0.000 0.903 345 Q HN 0.568 nan 8.270 nan 0.000 0.433 346 I N 0.563 121.194 120.570 0.102 0.000 2.353 346 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 346 I C 2.405 178.602 176.117 0.133 0.000 1.119 346 I CA 0.603 61.995 61.300 0.154 0.000 1.417 346 I CB -0.378 37.719 38.000 0.162 0.000 1.078 346 I HN 0.141 nan 8.210 nan 0.000 0.421 347 A N 1.165 124.025 122.820 0.066 0.000 1.892 347 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 347 A C 2.574 180.178 177.584 0.032 0.000 1.188 347 A CA 2.187 54.241 52.037 0.028 0.000 0.631 347 A CB -0.928 18.075 19.000 0.005 0.000 0.822 347 A HN 0.432 nan 8.150 nan 0.000 0.447 348 A N -0.334 122.506 122.820 0.032 0.000 1.940 348 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 348 A C 2.503 180.122 177.584 0.059 0.000 1.176 348 A CA 2.289 54.340 52.037 0.023 0.000 0.631 348 A CB -1.016 17.985 19.000 0.003 0.000 0.814 348 A HN 1.157 nan 8.150 nan 0.000 0.446 349 A N -0.416 122.477 122.820 0.120 0.000 1.933 349 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 349 A C 2.122 179.864 177.584 0.264 0.000 1.175 349 A CA 1.833 53.988 52.037 0.197 0.000 0.628 349 A CB -0.377 18.787 19.000 0.273 0.000 0.814 349 A HN 0.554 nan 8.150 nan 0.000 0.444 350 K N -0.778 119.725 120.400 0.171 0.000 2.025 350 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 350 K C 2.200 178.802 176.600 0.003 0.000 1.049 350 K CA 0.969 57.252 56.287 -0.008 0.000 0.933 350 K CB -0.482 31.924 32.500 -0.157 0.000 0.714 350 K HN 0.442 nan 8.250 nan 0.000 0.438 351 G N 1.860 110.663 108.800 0.005 0.000 2.491 351 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 351 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 351 G C 1.510 176.410 174.900 -0.001 0.000 1.180 351 G CA 0.977 46.072 45.100 -0.008 0.000 0.774 351 G HN 0.148 nan 8.290 nan 0.000 0.562 352 I N 1.467 122.045 120.570 0.015 0.000 2.194 352 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 352 I C 3.336 179.466 176.117 0.023 0.000 1.093 352 I CA 1.139 62.444 61.300 0.008 0.000 1.355 352 I CB -0.367 37.641 38.000 0.014 0.000 1.046 352 I HN 0.286 nan 8.210 nan 0.000 0.413 353 A N 0.188 123.046 122.820 0.063 0.000 1.883 353 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 353 A C 2.430 180.030 177.584 0.026 0.000 1.186 353 A CA 2.220 54.301 52.037 0.074 0.000 0.624 353 A CB -0.834 18.249 19.000 0.138 0.000 0.822 353 A HN 0.409 nan 8.150 nan 0.000 0.444 354 S N -0.467 115.234 115.700 0.001 0.000 2.440 354 S HA -0.129 4.341 4.470 -0.000 0.000 0.240 354 S C 1.194 175.787 174.600 -0.012 0.000 1.014 354 S CA 1.258 59.450 58.200 -0.013 0.000 0.980 354 S CB -0.348 62.838 63.200 -0.024 0.000 0.775 354 S HN 0.377 nan 8.310 nan 0.000 0.499 355 L N 1.193 122.408 121.223 -0.012 0.000 2.645 355 L HA 0.150 4.490 4.340 -0.000 0.000 0.235 355 L C -0.257 176.605 176.870 -0.014 0.000 1.150 355 L CA 0.482 55.310 54.840 -0.020 0.000 0.911 355 L CB -0.176 41.863 42.059 -0.034 0.000 1.077 355 L HN 0.033 nan 8.230 nan 0.000 0.438 356 V N 0.715 120.628 119.914 -0.003 0.000 2.349 356 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 356 V C -1.117 174.980 176.094 0.005 0.000 1.014 356 V CA -0.992 61.310 62.300 0.002 0.000 0.826 356 V CB 1.353 33.184 31.823 0.013 0.000 1.009 356 V HN 0.061 nan 8.190 nan 0.000 0.431 357 P HA -0.011 nan 4.420 nan 0.000 0.208 357 P C -0.069 177.236 177.300 0.009 0.000 1.203 357 P CA 1.015 64.116 63.100 0.002 0.000 0.920 357 P CB 0.624 32.323 31.700 -0.002 0.000 0.769 358 D N 0.909 121.314 120.400 0.009 0.000 2.446 358 D HA 0.191 4.831 4.640 -0.000 0.000 0.251 358 D C -0.691 175.619 176.300 0.016 0.000 1.137 358 D CA -0.221 53.788 54.000 0.015 0.000 0.890 358 D CB 1.090 41.898 40.800 0.012 0.000 1.071 358 D HN 0.273 nan 8.370 nan 0.000 0.528 359 D N 0.673 121.087 120.400 0.024 0.000 2.383 359 D HA 0.679 5.319 4.640 -0.000 0.000 0.248 359 D C -0.157 176.158 176.300 0.025 0.000 1.170 359 D CA -0.793 53.222 54.000 0.024 0.000 0.977 359 D CB 1.218 42.039 40.800 0.034 0.000 1.120 359 D HN 0.338 nan 8.370 nan 0.000 0.481 360 A N 0.190 123.015 122.820 0.009 0.000 1.466 360 A HA 0.332 4.652 4.320 -0.000 0.000 0.232 360 A C 0.113 177.675 177.584 -0.037 0.000 0.829 360 A CA -0.580 51.447 52.037 -0.017 0.000 0.563 360 A CB -0.543 18.454 19.000 -0.004 0.000 0.755 360 A HN 1.245 nan 8.150 nan 0.000 0.326 361 L N 0.942 122.118 121.223 -0.078 0.000 4.605 361 L HA -0.162 4.178 4.340 -0.000 0.000 0.441 361 L C 0.307 177.162 176.870 -0.025 0.000 1.115 361 L CA 2.619 57.420 54.840 -0.065 0.000 0.959 361 L CB -0.872 41.152 42.059 -0.058 0.000 1.867 361 L HN 2.100 nan 8.230 nan 0.000 0.980 362 S N -1.734 113.957 115.700 -0.014 0.000 2.356 362 S HA 0.573 5.043 4.470 -0.000 0.000 0.171 362 S C 0.864 175.470 174.600 0.010 0.000 1.399 362 S CA 0.097 58.297 58.200 0.000 0.000 1.225 362 S CB 0.238 63.438 63.200 -0.001 0.000 1.271 362 S HN 0.471 nan 8.310 nan 0.000 0.427 363 T N -1.031 113.536 114.554 0.020 0.000 2.971 363 T HA 0.251 4.601 4.350 -0.000 0.000 0.252 363 T C 0.764 175.483 174.700 0.031 0.000 1.022 363 T CA 0.024 62.145 62.100 0.035 0.000 0.980 363 T CB 0.499 69.400 68.868 0.055 0.000 1.044 363 T HN 0.477 nan 8.240 nan 0.000 0.501 364 T N 3.875 118.443 114.554 0.024 0.000 2.779 364 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 364 T C -0.323 174.376 174.700 -0.002 0.000 0.987 364 T CA -1.014 61.092 62.100 0.011 0.000 0.966 364 T CB 0.426 69.301 68.868 0.012 0.000 0.933 364 T HN 0.412 nan 8.240 nan 0.000 0.442 365 N N 5.443 124.135 118.700 -0.014 0.000 2.416 365 N HA 0.094 4.834 4.740 -0.000 0.000 0.246 365 N C 0.536 176.019 175.510 -0.044 0.000 1.260 365 N CA -0.390 52.643 53.050 -0.030 0.000 0.897 365 N CB 0.843 39.306 38.487 -0.040 0.000 1.110 365 N HN 0.688 nan 8.380 nan 0.000 0.439 366 I N -0.266 120.273 120.570 -0.053 0.000 3.521 366 I HA 0.169 4.339 4.170 -0.000 0.000 0.223 366 I C 0.638 176.684 176.117 -0.118 0.000 1.379 366 I CA -0.851 60.410 61.300 -0.065 0.000 0.721 366 I CB 0.420 38.389 38.000 -0.052 0.000 1.787 366 I HN 0.637 nan 8.210 nan 0.000 0.883 367 I N 1.052 121.532 120.570 -0.150 0.000 2.448 367 I HA 0.421 4.590 4.170 -0.000 0.000 0.284 367 I C -2.200 173.770 176.117 -0.245 0.000 1.135 367 I CA -1.399 59.734 61.300 -0.278 0.000 1.207 367 I CB -0.509 37.267 38.000 -0.374 0.000 1.548 367 I HN 0.321 nan 8.210 nan 0.000 0.543 368 P HA 0.237 nan 4.420 nan 0.000 0.329 368 P C 0.004 177.214 177.300 -0.149 0.000 1.319 368 P CA 0.036 63.054 63.100 -0.136 0.000 0.742 368 P CB 1.221 32.862 31.700 -0.097 0.000 1.564 369 D N -1.247 119.094 120.400 -0.099 0.000 2.110 369 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 369 D C 2.032 178.284 176.300 -0.080 0.000 0.975 369 D CA 1.449 55.401 54.000 -0.081 0.000 0.839 369 D CB -0.574 40.196 40.800 -0.050 0.000 0.996 369 D HN 0.334 nan 8.370 nan 0.000 0.464 370 A N 0.435 123.212 122.820 -0.071 0.000 1.877 370 A HA -0.037 4.282 4.320 -0.000 0.000 0.216 370 A C 2.527 180.066 177.584 -0.075 0.000 1.186 370 A CA 2.122 54.123 52.037 -0.060 0.000 0.620 370 A CB -1.775 17.196 19.000 -0.049 0.000 0.822 370 A HN 0.417 nan 8.150 nan 0.000 0.443 371 F N -0.643 119.246 119.950 -0.102 0.000 2.298 371 F HA -0.142 4.384 4.527 -0.000 0.000 0.295 371 F C 2.393 178.121 175.800 -0.120 0.000 1.006 371 F CA 2.966 60.893 58.000 -0.122 0.000 1.432 371 F CB -1.956 36.938 39.000 -0.177 0.000 1.137 371 F HN 0.688 nan 8.300 nan 0.000 0.572 372 K N 0.127 120.470 120.400 -0.095 0.000 2.424 372 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 372 K C 1.712 178.295 176.600 -0.030 0.000 1.190 372 K CA 0.836 57.087 56.287 -0.061 0.000 0.935 372 K CB -0.814 31.668 32.500 -0.030 0.000 1.087 372 K HN 0.742 nan 8.250 nan 0.000 0.524 373 E N 0.490 120.673 120.200 -0.028 0.000 2.051 373 E HA -0.070 4.279 4.350 -0.000 0.000 0.192 373 E C 2.178 178.766 176.600 -0.020 0.000 0.991 373 E CA 1.427 57.818 56.400 -0.015 0.000 0.799 373 E CB -0.703 28.988 29.700 -0.015 0.000 0.748 373 E HN 0.281 nan 8.360 nan 0.000 0.449 374 G N 1.447 110.229 108.800 -0.030 0.000 2.480 374 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.216 374 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.216 374 G C 1.769 176.654 174.900 -0.026 0.000 1.200 374 G CA 1.506 46.589 45.100 -0.028 0.000 0.782 374 G HN 0.229 nan 8.290 nan 0.000 0.554 375 V N 1.730 121.626 119.914 -0.031 0.000 2.252 375 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 375 V C 3.363 179.443 176.094 -0.024 0.000 1.056 375 V CA 2.328 64.611 62.300 -0.029 0.000 1.022 375 V CB -1.037 30.762 31.823 -0.041 0.000 0.641 375 V HN 0.507 nan 8.190 nan 0.000 0.445 376 A N -1.241 121.569 122.820 -0.016 0.000 1.972 376 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 376 A C 2.237 179.815 177.584 -0.009 0.000 1.169 376 A CA 1.755 53.788 52.037 -0.006 0.000 0.635 376 A CB -0.450 18.558 19.000 0.014 0.000 0.810 376 A HN 0.620 nan 8.150 nan 0.000 0.446 377 E N -0.229 119.964 120.200 -0.012 0.000 2.051 377 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 377 E C 1.903 178.493 176.600 -0.017 0.000 0.991 377 E CA 1.394 57.786 56.400 -0.013 0.000 0.799 377 E CB -0.173 29.518 29.700 -0.015 0.000 0.748 377 E HN 0.596 nan 8.360 nan 0.000 0.449 378 I N 0.736 121.294 120.570 -0.019 0.000 2.252 378 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 378 I C 2.542 178.647 176.117 -0.020 0.000 1.102 378 I CA 0.836 62.124 61.300 -0.021 0.000 1.385 378 I CB -1.570 36.419 38.000 -0.019 0.000 1.064 378 I HN -0.005 nan 8.210 nan 0.000 0.414 379 V N 1.561 121.461 119.914 -0.024 0.000 2.332 379 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 379 V C 1.581 177.659 176.094 -0.028 0.000 1.055 379 V CA 1.455 63.736 62.300 -0.032 0.000 1.038 379 V CB -1.159 30.634 31.823 -0.049 0.000 0.651 379 V HN 0.453 nan 8.190 nan 0.000 0.450 380 A N -0.867 121.940 122.820 -0.022 0.000 2.322 380 A HA 0.538 4.858 4.320 -0.000 0.000 0.269 380 A C 1.179 178.752 177.584 -0.018 0.000 1.094 380 A CA -0.010 52.015 52.037 -0.020 0.000 0.807 380 A CB 0.551 19.542 19.000 -0.014 0.000 1.047 380 A HN 0.357 nan 8.150 nan 0.000 0.487 381 K N -0.445 119.944 120.400 -0.017 0.000 3.471 381 K HA -0.175 4.145 4.320 -0.000 0.000 0.289 381 K C 1.436 178.027 176.600 -0.016 0.000 0.879 381 K CA 1.840 58.118 56.287 -0.016 0.000 1.257 381 K CB -2.120 30.370 32.500 -0.017 0.000 1.334 381 K HN 0.935 nan 8.250 nan 0.000 0.491 382 S N 1.217 116.907 115.700 -0.017 0.000 2.522 382 S HA 0.025 4.494 4.470 -0.000 0.000 0.227 382 S C 1.366 175.959 174.600 -0.011 0.000 0.986 382 S CA 0.967 59.159 58.200 -0.014 0.000 0.929 382 S CB 0.053 63.246 63.200 -0.012 0.000 0.769 382 S HN 0.188 nan 8.310 nan 0.000 0.529 383 V N 2.064 121.970 119.914 -0.014 0.000 3.611 383 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 383 V C 1.959 178.046 176.094 -0.011 0.000 1.247 383 V CA 0.919 63.211 62.300 -0.013 0.000 1.198 383 V CB -2.096 29.717 31.823 -0.018 0.000 0.977 383 V HN 0.605 nan 8.190 nan 0.000 0.445 384 R N 0.177 120.670 120.500 -0.011 0.000 4.828 384 R HA 0.311 4.651 4.340 -0.000 0.000 0.167 384 R C 0.598 176.894 176.300 -0.007 0.000 2.071 384 R CA 0.799 56.894 56.100 -0.010 0.000 1.630 384 R CB -1.259 29.035 30.300 -0.011 0.000 1.359 384 R HN 0.452 nan 8.270 nan 0.000 0.834 385 S N -0.733 114.963 115.700 -0.006 0.000 2.630 385 S HA 0.326 4.795 4.470 -0.000 0.000 0.173 385 S C 0.082 174.680 174.600 -0.004 0.000 1.048 385 S CA 0.030 58.227 58.200 -0.004 0.000 1.172 385 S CB 0.534 63.733 63.200 -0.002 0.000 1.638 385 S HN 0.861 nan 8.310 nan 0.000 0.429 386 V N 1.656 121.566 119.914 -0.005 0.000 2.485 386 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 386 V C 1.368 177.460 176.094 -0.003 0.000 1.022 386 V CA 0.288 62.585 62.300 -0.005 0.000 1.067 386 V CB 0.158 31.978 31.823 -0.006 0.000 0.967 386 V HN 0.426 nan 8.190 nan 0.000 0.479 387 V N 5.547 125.461 119.914 -0.002 0.000 3.284 387 V HA -0.083 4.037 4.120 -0.000 0.000 0.273 387 V C 1.055 177.150 176.094 0.001 0.000 1.178 387 V CA 0.784 63.084 62.300 0.000 0.000 1.177 387 V CB -1.844 29.980 31.823 0.002 0.000 0.793 387 V HN 0.682 nan 8.190 nan 0.000 0.536 388 L N 0.000 121.223 121.223 -0.000 0.000 2.949 388 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 388 L CA 0.000 54.840 54.840 0.000 0.000 0.813 388 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502