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 2fn6_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEFAYSEPCL DKEDKKAVLE VLNSKQLTQG KRSLLFEEAL CEFLGVKHAL DATA SEQUENCE VFNSATSALL TLYRNFSEFS ADRNEIITTP ISFVATANML LESGYTPVFA DATA SEQUENCE GIKNDGNIDE LALEKLINER TKAIVSVDYA GKSVEVESVQ KLCKKHSLSF DATA SEQUENCE LSDSSHALGS EYQNKKVGGF ALASVFSFHA IKPITTAEGG AVVTNDSELH DATA SEQUENCE EKMKLFRSHG MLKKDFFEGE VKSIGHNFRL NEIQSALGLS QLKKAPFLMQ DATA SEQUENCE KREEAALTYD RIFKDNPYFT PLHPLLKDKS SNHLYPILMH QKFFTCKKLI DATA SEQUENCE LESLHKRGIL AQVHYKPIYQ YQLYQQLFNT APLKSAEDFY HAEISLPCHA DATA SEQUENCE NLNLESVQNI AHSVLKTFES FK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.349 176.600 -0.418 0.000 0.988 2 K CA 0.000 56.137 56.287 -0.250 0.000 0.838 2 K CB 0.000 32.391 32.500 -0.181 0.000 1.064 3 E N 2.999 122.933 120.200 -0.442 0.000 2.231 3 E HA 0.412 4.761 4.350 -0.002 0.000 0.277 3 E C -1.291 174.999 176.600 -0.517 0.000 0.999 3 E CA -0.706 55.482 56.400 -0.353 0.000 0.827 3 E CB 0.858 30.454 29.700 -0.174 0.000 1.101 3 E HN 0.304 nan 8.360 nan 0.000 0.393 4 F N 2.375 122.322 119.950 -0.005 0.000 2.434 4 F HA 0.427 4.953 4.527 -0.002 0.000 0.355 4 F C 0.380 176.197 175.800 0.028 0.000 1.115 4 F CA -0.819 57.200 58.000 0.031 0.000 1.010 4 F CB 1.591 40.618 39.000 0.045 0.000 1.234 4 F HN 0.458 nan 8.300 nan 0.000 0.439 5 A N 2.759 125.693 122.820 0.190 0.000 2.366 5 A HA 0.184 4.503 4.320 -0.002 0.000 0.249 5 A C 0.745 178.448 177.584 0.199 0.000 1.084 5 A CA -0.295 51.821 52.037 0.132 0.000 0.794 5 A CB 0.113 19.119 19.000 0.010 0.000 1.034 5 A HN 0.928 nan 8.150 nan 0.000 0.491 6 Y N 0.581 120.953 120.300 0.121 0.000 2.293 6 Y HA 0.245 4.794 4.550 -0.002 0.000 0.291 6 Y C 0.855 176.848 175.900 0.156 0.000 1.137 6 Y CA 0.955 59.127 58.100 0.121 0.000 1.202 6 Y CB -0.166 38.350 38.460 0.094 0.000 0.990 6 Y HN 0.539 nan 8.280 nan 0.000 0.537 7 S N -0.860 114.537 115.700 -0.505 0.000 2.607 7 S HA 0.586 5.055 4.470 -0.002 0.000 0.273 7 S C -1.672 172.697 174.600 -0.385 0.000 1.148 7 S CA -0.831 57.179 58.200 -0.317 0.000 0.833 7 S CB 1.998 64.972 63.200 -0.377 0.000 1.130 7 S HN 0.408 nan 8.310 nan 0.000 0.470 8 E N 1.369 121.307 120.200 -0.437 0.000 2.390 8 E HA 0.462 4.811 4.350 -0.002 0.000 0.277 8 E C -2.757 173.691 176.600 -0.253 0.000 0.939 8 E CA -2.167 53.984 56.400 -0.414 0.000 0.769 8 E CB 2.193 31.493 29.700 -0.667 0.000 1.251 8 E HN 0.438 nan 8.360 nan 0.000 0.450 9 P HA 0.048 nan 4.420 nan 0.000 0.269 9 P C -0.530 176.720 177.300 -0.084 0.000 1.215 9 P CA -0.210 62.825 63.100 -0.109 0.000 0.780 9 P CB 0.467 32.105 31.700 -0.103 0.000 0.898 10 C N 3.184 122.465 119.300 -0.032 0.000 3.002 10 C HA 0.396 4.855 4.460 -0.002 0.000 0.248 10 C C -0.122 174.871 174.990 0.005 0.000 1.153 10 C CA -0.447 58.577 59.018 0.009 0.000 1.502 10 C CB -0.994 26.785 27.740 0.065 0.000 1.805 10 C HN 0.403 nan 8.230 nan 0.000 0.450 11 L N 3.671 124.884 121.223 -0.016 0.000 2.322 11 L HA 0.643 4.982 4.340 -0.002 0.000 0.279 11 L C 0.225 177.083 176.870 -0.020 0.000 1.036 11 L CA 0.624 55.448 54.840 -0.028 0.000 0.807 11 L CB 1.138 43.170 42.059 -0.044 0.000 1.226 11 L HN 0.676 nan 8.230 nan 0.000 0.433 12 D N 0.366 120.748 120.400 -0.030 0.000 2.654 12 D HA 0.343 4.982 4.640 -0.002 0.000 0.255 12 D C 0.553 176.826 176.300 -0.044 0.000 1.101 12 D CA -0.635 53.346 54.000 -0.032 0.000 1.116 12 D CB 0.692 41.470 40.800 -0.037 0.000 1.348 12 D HN 0.209 nan 8.370 nan 0.000 0.609 13 K N -0.181 120.192 120.400 -0.044 0.000 2.074 13 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 13 K C 1.585 178.154 176.600 -0.053 0.000 1.048 13 K CA 1.660 57.921 56.287 -0.045 0.000 0.926 13 K CB -0.319 32.156 32.500 -0.042 0.000 0.713 13 K HN 0.380 nan 8.250 nan 0.000 0.444 14 E N 1.357 121.520 120.200 -0.062 0.000 2.106 14 E HA -0.154 4.194 4.350 -0.002 0.000 0.192 14 E C 1.564 178.120 176.600 -0.074 0.000 0.984 14 E CA 1.083 57.443 56.400 -0.068 0.000 0.806 14 E CB -0.458 29.195 29.700 -0.078 0.000 0.750 14 E HN 0.358 nan 8.360 nan 0.000 0.458 15 D N 1.596 121.950 120.400 -0.077 0.000 2.104 15 D HA -0.153 4.486 4.640 -0.002 0.000 0.194 15 D C 1.855 178.109 176.300 -0.077 0.000 0.994 15 D CA 1.290 55.238 54.000 -0.086 0.000 0.830 15 D CB -0.121 40.630 40.800 -0.082 0.000 0.959 15 D HN 0.229 nan 8.370 nan 0.000 0.452 16 K N 0.759 121.121 120.400 -0.062 0.000 2.025 16 K HA -0.090 4.228 4.320 -0.002 0.000 0.207 16 K C 2.134 178.702 176.600 -0.052 0.000 1.049 16 K CA 0.709 56.964 56.287 -0.054 0.000 0.933 16 K CB -0.020 32.454 32.500 -0.044 0.000 0.714 16 K HN -0.010 nan 8.250 nan 0.000 0.438 17 K N 0.847 121.216 120.400 -0.051 0.000 2.074 17 K HA -0.193 4.125 4.320 -0.002 0.000 0.209 17 K C 2.135 178.703 176.600 -0.054 0.000 1.048 17 K CA 1.525 57.783 56.287 -0.048 0.000 0.926 17 K CB -0.152 32.319 32.500 -0.047 0.000 0.713 17 K HN 0.189 nan 8.250 nan 0.000 0.444 18 A N 0.331 123.111 122.820 -0.066 0.000 1.969 18 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 18 A C 2.188 179.729 177.584 -0.073 0.000 1.169 18 A CA 1.380 53.372 52.037 -0.075 0.000 0.635 18 A CB -0.377 18.565 19.000 -0.098 0.000 0.810 18 A HN 0.167 nan 8.150 nan 0.000 0.445 19 V N -0.190 119.681 119.914 -0.072 0.000 2.307 19 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 19 V C 2.470 178.536 176.094 -0.048 0.000 1.045 19 V CA 1.829 64.091 62.300 -0.063 0.000 1.024 19 V CB -0.862 30.924 31.823 -0.062 0.000 0.651 19 V HN 0.628 nan 8.190 nan 0.000 0.449 20 L N 0.683 121.880 121.223 -0.043 0.000 1.997 20 L HA -0.269 4.069 4.340 -0.002 0.000 0.216 20 L C 2.496 179.347 176.870 -0.032 0.000 1.074 20 L CA 2.710 57.530 54.840 -0.034 0.000 0.763 20 L CB -0.798 41.242 42.059 -0.032 0.000 0.890 20 L HN 0.507 nan 8.230 nan 0.000 0.434 21 E N -0.759 119.419 120.200 -0.036 0.000 2.086 21 E HA -0.260 4.088 4.350 -0.002 0.000 0.200 21 E C 1.983 178.565 176.600 -0.030 0.000 1.012 21 E CA 2.370 58.750 56.400 -0.033 0.000 0.812 21 E CB -0.171 29.507 29.700 -0.037 0.000 0.743 21 E HN 0.483 nan 8.360 nan 0.000 0.453 22 V N 1.252 121.145 119.914 -0.036 0.000 2.490 22 V HA -0.239 3.879 4.120 -0.002 0.000 0.250 22 V C 2.401 178.481 176.094 -0.024 0.000 1.061 22 V CA 1.388 63.669 62.300 -0.031 0.000 1.064 22 V CB -0.435 31.364 31.823 -0.039 0.000 0.670 22 V HN 0.334 nan 8.190 nan 0.000 0.461 23 L N 0.284 121.493 121.223 -0.024 0.000 2.275 23 L HA -0.085 4.253 4.340 -0.002 0.000 0.215 23 L C 2.125 178.986 176.870 -0.015 0.000 1.119 23 L CA 0.988 55.817 54.840 -0.018 0.000 0.790 23 L CB -0.598 41.450 42.059 -0.019 0.000 0.919 23 L HN 0.385 nan 8.230 nan 0.000 0.443 24 N N -0.419 118.271 118.700 -0.016 0.000 2.446 24 N HA -0.032 4.706 4.740 -0.002 0.000 0.179 24 N C 1.021 176.525 175.510 -0.011 0.000 1.054 24 N CA 0.528 53.570 53.050 -0.013 0.000 0.905 24 N CB 0.087 38.565 38.487 -0.014 0.000 0.973 24 N HN 0.351 nan 8.380 nan 0.000 0.448 25 S N -0.066 115.627 115.700 -0.012 0.000 2.713 25 S HA 0.338 4.807 4.470 -0.002 0.000 0.277 25 S C 0.750 175.346 174.600 -0.007 0.000 1.168 25 S CA -0.530 57.664 58.200 -0.009 0.000 0.994 25 S CB 1.661 64.854 63.200 -0.011 0.000 1.054 25 S HN -0.038 nan 8.310 nan 0.000 0.555 26 K N -0.374 120.023 120.400 -0.005 0.000 2.358 26 K HA 0.186 4.505 4.320 -0.002 0.000 0.200 26 K C -0.360 176.239 176.600 -0.002 0.000 1.030 26 K CA 0.086 56.371 56.287 -0.002 0.000 1.097 26 K CB 0.262 32.762 32.500 0.000 0.000 0.862 26 K HN 0.504 nan 8.250 nan 0.000 0.534 27 Q N 1.287 121.084 119.800 -0.005 0.000 2.465 27 Q HA 0.258 4.596 4.340 -0.002 0.000 0.237 27 Q C 0.579 176.576 176.000 -0.005 0.000 1.051 27 Q CA -0.043 55.757 55.803 -0.005 0.000 0.874 27 Q CB 1.076 29.810 28.738 -0.007 0.000 1.207 27 Q HN 0.121 nan 8.270 nan 0.000 0.508 28 L N 0.218 121.440 121.223 -0.002 0.000 2.477 28 L HA 0.220 4.558 4.340 -0.002 0.000 0.220 28 L C 0.790 177.663 176.870 0.004 0.000 1.106 28 L CA 0.477 55.317 54.840 -0.000 0.000 0.851 28 L CB 0.629 42.689 42.059 0.002 0.000 0.994 28 L HN 0.491 nan 8.230 nan 0.000 0.462 29 T N -2.091 112.466 114.554 0.006 0.000 2.762 29 T HA 0.232 4.581 4.350 -0.002 0.000 0.301 29 T C -1.232 173.471 174.700 0.005 0.000 1.299 29 T CA -0.413 61.694 62.100 0.011 0.000 1.005 29 T CB 1.449 70.329 68.868 0.020 0.000 1.377 29 T HN 0.174 nan 8.240 nan 0.000 0.504 30 Q N -0.073 119.731 119.800 0.006 0.000 2.435 30 Q HA -0.150 4.189 4.340 -0.002 0.000 0.312 30 Q C 0.180 176.175 176.000 -0.009 0.000 1.333 30 Q CA 0.909 56.710 55.803 -0.004 0.000 0.883 30 Q CB -1.675 27.058 28.738 -0.008 0.000 1.170 30 Q HN 0.881 nan 8.270 nan 0.000 0.443 31 G N -0.682 108.116 108.800 -0.002 0.000 3.135 31 G HA2 0.443 4.401 3.960 -0.002 0.000 0.278 31 G HA3 0.443 4.401 3.960 -0.002 0.000 0.278 31 G C -0.103 174.799 174.900 0.003 0.000 1.302 31 G CA -0.664 44.434 45.100 -0.004 0.000 0.880 31 G HN 0.014 nan 8.290 nan 0.000 0.574 32 K N -0.340 120.061 120.400 0.003 0.000 2.155 32 K HA 0.110 4.428 4.320 -0.002 0.000 0.203 32 K C 2.489 179.100 176.600 0.018 0.000 1.052 32 K CA 0.777 57.069 56.287 0.008 0.000 0.948 32 K CB -0.037 32.465 32.500 0.003 0.000 0.728 32 K HN 0.287 nan 8.250 nan 0.000 0.448 33 R N 0.274 120.782 120.500 0.013 0.000 2.115 33 R HA -0.056 4.283 4.340 -0.002 0.000 0.230 33 R C 2.275 178.613 176.300 0.064 0.000 1.111 33 R CA 1.567 57.676 56.100 0.016 0.000 0.976 33 R CB -0.240 30.049 30.300 -0.018 0.000 0.870 33 R HN 0.277 nan 8.270 nan 0.000 0.445 34 S N 1.098 116.842 115.700 0.075 0.000 2.368 34 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 34 S C 2.040 176.710 174.600 0.118 0.000 1.029 34 S CA 0.849 59.129 58.200 0.133 0.000 0.988 34 S CB -0.527 62.726 63.200 0.089 0.000 0.838 34 S HN 0.165 nan 8.310 nan 0.000 0.462 35 L N 1.097 122.361 121.223 0.068 0.000 2.013 35 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 35 L C 2.716 179.626 176.870 0.066 0.000 1.073 35 L CA 1.350 56.224 54.840 0.056 0.000 0.753 35 L CB -0.826 41.256 42.059 0.039 0.000 0.890 35 L HN 0.272 nan 8.230 nan 0.000 0.432 36 L N -1.367 119.898 121.223 0.071 0.000 2.042 36 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 36 L C 2.629 179.578 176.870 0.131 0.000 1.076 36 L CA 1.270 56.154 54.840 0.074 0.000 0.749 36 L CB -0.520 41.569 42.059 0.049 0.000 0.893 36 L HN 0.220 nan 8.230 nan 0.000 0.432 37 F N 1.207 121.132 119.950 -0.043 0.000 2.102 37 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 37 F C 2.401 178.177 175.800 -0.040 0.000 1.105 37 F CA 1.715 59.674 58.000 -0.068 0.000 1.239 37 F CB -0.465 38.483 39.000 -0.087 0.000 0.991 37 F HN 0.089 nan 8.300 nan 0.000 0.474 38 E N -0.249 119.915 120.200 -0.061 0.000 2.085 38 E HA -0.192 4.156 4.350 -0.002 0.000 0.194 38 E C 2.155 178.720 176.600 -0.058 0.000 0.994 38 E CA 1.760 58.086 56.400 -0.123 0.000 0.801 38 E CB -0.165 29.524 29.700 -0.017 0.000 0.743 38 E HN 0.361 nan 8.360 nan 0.000 0.453 39 E N 0.124 120.321 120.200 -0.005 0.000 2.051 39 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 39 E C 2.044 178.646 176.600 0.002 0.000 0.991 39 E CA 0.832 57.232 56.400 0.000 0.000 0.799 39 E CB -0.500 29.209 29.700 0.015 0.000 0.748 39 E HN 0.499 nan 8.360 nan 0.000 0.449 40 A N 0.352 123.186 122.820 0.023 0.000 2.015 40 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 40 A C 2.288 179.892 177.584 0.034 0.000 1.163 40 A CA 1.161 53.224 52.037 0.044 0.000 0.646 40 A CB -0.542 18.505 19.000 0.078 0.000 0.806 40 A HN 0.362 nan 8.150 nan 0.000 0.448 41 L N -1.072 120.118 121.223 -0.055 0.000 2.005 41 L HA -0.221 4.118 4.340 -0.002 0.000 0.207 41 L C 2.745 179.627 176.870 0.020 0.000 1.072 41 L CA 1.269 56.070 54.840 -0.065 0.000 0.744 41 L CB -0.732 41.194 42.059 -0.222 0.000 0.895 41 L HN 0.474 nan 8.230 nan 0.000 0.433 42 C N 0.140 119.430 119.300 -0.017 0.000 2.376 42 C HA -0.263 4.196 4.460 -0.002 0.000 0.275 42 C C 2.794 177.775 174.990 -0.016 0.000 1.200 42 C CA 1.558 60.559 59.018 -0.028 0.000 1.756 42 C CB -0.826 26.879 27.740 -0.058 0.000 2.050 42 C HN 0.606 nan 8.230 nan 0.000 0.460 43 E N 0.301 120.506 120.200 0.009 0.000 2.038 43 E HA -0.267 4.082 4.350 -0.002 0.000 0.195 43 E C 1.894 178.516 176.600 0.037 0.000 1.000 43 E CA 1.816 58.226 56.400 0.018 0.000 0.803 43 E CB -0.624 29.100 29.700 0.040 0.000 0.750 43 E HN 0.602 nan 8.360 nan 0.000 0.448 44 F N 0.509 120.422 119.950 -0.061 0.000 2.134 44 F HA -0.045 4.481 4.527 -0.002 0.000 0.299 44 F C 1.689 177.447 175.800 -0.069 0.000 1.097 44 F CA 1.484 59.449 58.000 -0.058 0.000 1.264 44 F CB 0.024 38.983 39.000 -0.068 0.000 1.001 44 F HN 0.067 nan 8.300 nan 0.000 0.479 45 L N -0.300 120.898 121.223 -0.041 0.000 2.567 45 L HA 0.274 4.613 4.340 -0.002 0.000 0.225 45 L C 1.440 178.222 176.870 -0.146 0.000 1.119 45 L CA 0.475 55.235 54.840 -0.134 0.000 0.871 45 L CB -0.751 41.293 42.059 -0.024 0.000 1.036 45 L HN 0.316 nan 8.230 nan 0.000 0.459 46 G N 1.536 110.266 108.800 -0.116 0.000 2.295 46 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.287 46 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.287 46 G C 0.029 174.867 174.900 -0.104 0.000 1.055 46 G CA 0.380 45.416 45.100 -0.107 0.000 0.922 46 G HN 0.267 nan 8.290 nan 0.000 0.503 47 V N -4.281 115.578 119.914 -0.091 0.000 3.158 47 V HA 0.789 4.908 4.120 -0.002 0.000 0.315 47 V C 1.222 177.230 176.094 -0.143 0.000 1.148 47 V CA -0.341 61.901 62.300 -0.095 0.000 1.042 47 V CB 1.688 33.481 31.823 -0.051 0.000 1.101 47 V HN 0.074 nan 8.190 nan 0.000 0.448 48 K N -1.058 119.214 120.400 -0.213 0.000 2.166 48 K HA 0.244 4.562 4.320 -0.002 0.000 0.201 48 K C 0.047 176.222 176.600 -0.709 0.000 1.052 48 K CA 0.724 56.724 56.287 -0.478 0.000 0.969 48 K CB 0.043 32.194 32.500 -0.581 0.000 0.761 48 K HN 0.773 nan 8.250 nan 0.000 0.459 49 H N -1.299 117.713 119.070 -0.097 0.000 2.771 49 H HA 0.532 5.087 4.556 -0.002 0.000 0.361 49 H C -1.314 174.030 175.328 0.027 0.000 1.108 49 H CA -0.951 54.994 56.048 -0.173 0.000 1.201 49 H CB 2.076 31.646 29.762 -0.321 0.000 1.681 49 H HN 0.058 nan 8.280 nan 0.000 0.534 50 A N 3.476 126.420 122.820 0.207 0.000 2.422 50 A HA 0.650 4.968 4.320 -0.002 0.000 0.302 50 A C -1.220 176.506 177.584 0.237 0.000 1.041 50 A CA -0.614 51.539 52.037 0.194 0.000 0.708 50 A CB 1.267 20.297 19.000 0.050 0.000 1.257 50 A HN 0.532 nan 8.150 nan 0.000 0.414 51 L N 2.820 124.139 121.223 0.161 0.000 2.381 51 L HA 0.623 4.961 4.340 -0.002 0.000 0.274 51 L C -0.302 176.494 176.870 -0.123 0.000 0.988 51 L CA -1.142 53.672 54.840 -0.043 0.000 0.824 51 L CB 2.113 44.083 42.059 -0.147 0.000 1.263 51 L HN 0.665 nan 8.230 nan 0.000 0.410 52 V N -0.419 119.358 119.914 -0.228 0.000 2.539 52 V HA 0.622 4.741 4.120 -0.002 0.000 0.292 52 V C -0.591 175.328 176.094 -0.291 0.000 1.045 52 V CA -0.402 61.858 62.300 -0.066 0.000 0.945 52 V CB 1.314 33.204 31.823 0.111 0.000 0.993 52 V HN 0.474 nan 8.190 nan 0.000 0.464 53 F N 2.222 122.250 119.950 0.131 0.000 2.631 53 F HA 0.472 4.997 4.527 -0.002 0.000 0.328 53 F C 1.398 177.266 175.800 0.113 0.000 1.067 53 F CA -0.589 57.475 58.000 0.108 0.000 0.969 53 F CB 1.755 40.771 39.000 0.027 0.000 1.332 53 F HN 0.635 nan 8.300 nan 0.000 0.490 54 N N -0.142 118.739 118.700 0.302 0.000 2.223 54 N HA -0.089 4.650 4.740 -0.002 0.000 0.185 54 N C -0.121 175.475 175.510 0.144 0.000 1.016 54 N CA 1.211 54.381 53.050 0.200 0.000 0.863 54 N CB -0.009 38.590 38.487 0.187 0.000 0.983 54 N HN 0.489 nan 8.380 nan 0.000 0.429 55 S N -3.415 112.337 115.700 0.087 0.000 2.607 55 S HA 0.732 5.201 4.470 -0.002 0.000 0.273 55 S C 0.448 174.998 174.600 -0.083 0.000 1.148 55 S CA -0.586 57.618 58.200 0.007 0.000 0.833 55 S CB 1.257 64.437 63.200 -0.033 0.000 1.130 55 S HN 0.154 nan 8.310 nan 0.000 0.470 56 A N 1.046 123.787 122.820 -0.131 0.000 1.969 56 A HA 0.093 4.411 4.320 -0.002 0.000 0.218 56 A C 1.959 179.383 177.584 -0.266 0.000 1.169 56 A CA 2.023 53.932 52.037 -0.214 0.000 0.635 56 A CB -1.658 17.218 19.000 -0.206 0.000 0.810 56 A HN 0.877 nan 8.150 nan 0.000 0.445 57 T N 0.238 114.665 114.554 -0.212 0.000 2.720 57 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 57 T C 2.221 176.702 174.700 -0.364 0.000 1.037 57 T CA 1.810 63.778 62.100 -0.220 0.000 1.144 57 T CB -0.300 68.498 68.868 -0.116 0.000 0.864 57 T HN 0.492 nan 8.240 nan 0.000 0.444 58 S N 1.253 116.675 115.700 -0.463 0.000 2.383 58 S HA 0.019 4.488 4.470 -0.002 0.000 0.227 58 S C 2.579 176.661 174.600 -0.862 0.000 1.026 58 S CA 0.859 58.581 58.200 -0.797 0.000 0.981 58 S CB -0.494 62.146 63.200 -0.933 0.000 0.818 58 S HN 0.594 nan 8.310 nan 0.000 0.472 59 A N 1.380 123.676 122.820 -0.872 0.000 1.902 59 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 59 A C 2.111 179.236 177.584 -0.765 0.000 1.181 59 A CA 1.099 52.429 52.037 -1.178 0.000 0.623 59 A CB -0.719 17.879 19.000 -0.671 0.000 0.818 59 A HN 0.427 nan 8.150 nan 0.000 0.443 60 L N -1.113 119.738 121.223 -0.621 0.000 2.042 60 L HA -0.186 4.152 4.340 -0.002 0.000 0.210 60 L C 2.526 178.918 176.870 -0.798 0.000 1.076 60 L CA 1.303 55.694 54.840 -0.748 0.000 0.749 60 L CB -0.402 41.260 42.059 -0.661 0.000 0.893 60 L HN 0.492 nan 8.230 nan 0.000 0.432 61 L N -0.695 120.224 121.223 -0.507 0.000 2.056 61 L HA -0.173 4.165 4.340 -0.002 0.000 0.207 61 L C 2.719 179.452 176.870 -0.229 0.000 1.078 61 L CA 2.331 57.017 54.840 -0.257 0.000 0.749 61 L CB -0.679 41.287 42.059 -0.155 0.000 0.901 61 L HN 0.463 nan 8.230 nan 0.000 0.433 62 T N -2.770 111.598 114.554 -0.310 0.000 2.777 62 T HA -0.196 4.153 4.350 -0.002 0.000 0.266 62 T C 1.921 176.443 174.700 -0.297 0.000 1.040 62 T CA 1.255 63.181 62.100 -0.290 0.000 1.141 62 T CB -0.819 68.024 68.868 -0.041 0.000 0.868 62 T HN 0.239 nan 8.240 nan 0.000 0.444 63 L N 0.515 121.574 121.223 -0.273 0.000 1.989 63 L HA 0.006 4.345 4.340 -0.002 0.000 0.211 63 L C 2.441 179.370 176.870 0.097 0.000 1.071 63 L CA 1.633 56.391 54.840 -0.136 0.000 0.749 63 L CB -1.162 40.740 42.059 -0.260 0.000 0.890 63 L HN 0.426 nan 8.230 nan 0.000 0.431 64 Y N -0.935 119.344 120.300 -0.035 0.000 2.207 64 Y HA -0.214 4.335 4.550 -0.002 0.000 0.287 64 Y C 2.493 178.559 175.900 0.276 0.000 1.156 64 Y CA 0.404 58.577 58.100 0.121 0.000 1.182 64 Y CB -0.086 38.395 38.460 0.036 0.000 0.979 64 Y HN 0.165 nan 8.280 nan 0.000 0.521 65 R N 0.108 120.701 120.500 0.155 0.000 2.236 65 R HA -0.036 4.303 4.340 -0.002 0.000 0.208 65 R C 0.475 176.721 176.300 -0.091 0.000 1.036 65 R CA 0.830 56.911 56.100 -0.031 0.000 1.001 65 R CB -0.331 29.737 30.300 -0.387 0.000 0.896 65 R HN 0.451 nan 8.270 nan 0.000 0.464 66 N N -0.679 117.990 118.700 -0.051 0.000 2.166 66 N HA 0.024 4.763 4.740 -0.002 0.000 0.213 66 N C 1.032 176.552 175.510 0.016 0.000 1.222 66 N CA -0.153 52.857 53.050 -0.068 0.000 0.900 66 N CB 0.169 38.583 38.487 -0.121 0.000 1.055 66 N HN 0.139 nan 8.380 nan 0.000 0.515 67 F N -0.726 119.225 119.950 0.002 0.000 2.134 67 F HA 0.256 4.782 4.527 -0.002 0.000 0.299 67 F C 0.595 176.416 175.800 0.035 0.000 1.097 67 F CA 0.377 58.386 58.000 0.015 0.000 1.264 67 F CB -0.162 38.844 39.000 0.009 0.000 1.001 67 F HN -0.250 nan 8.300 nan 0.000 0.479 68 S N -0.965 114.155 115.700 -0.967 0.000 2.618 68 S HA 0.224 4.692 4.470 -0.002 0.000 0.277 68 S C -1.085 173.290 174.600 -0.374 0.000 1.138 68 S CA -0.906 56.964 58.200 -0.550 0.000 0.844 68 S CB 1.808 64.705 63.200 -0.505 0.000 1.127 68 S HN 0.350 nan 8.310 nan 0.000 0.474 69 E N 0.505 120.602 120.200 -0.172 0.000 2.408 69 E HA 0.171 4.520 4.350 -0.002 0.000 0.259 69 E C -1.158 175.431 176.600 -0.019 0.000 1.110 69 E CA -0.093 56.273 56.400 -0.058 0.000 0.929 69 E CB 0.460 30.142 29.700 -0.030 0.000 0.971 69 E HN 0.438 nan 8.360 nan 0.000 0.438 70 F N 2.236 122.127 119.950 -0.099 0.000 2.404 70 F HA 0.280 4.805 4.527 -0.002 0.000 0.345 70 F C -0.326 175.411 175.800 -0.106 0.000 1.110 70 F CA -0.185 57.741 58.000 -0.124 0.000 1.130 70 F CB 1.378 40.267 39.000 -0.186 0.000 1.129 70 F HN 0.164 nan 8.300 nan 0.000 0.500 71 S N 4.457 119.539 115.700 -1.030 0.000 2.594 71 S HA 0.616 5.084 4.470 -0.002 0.000 0.296 71 S C 0.518 174.470 174.600 -1.079 0.000 1.124 71 S CA -0.172 57.560 58.200 -0.780 0.000 1.011 71 S CB 1.403 64.379 63.200 -0.372 0.000 1.016 71 S HN 1.014 nan 8.310 nan 0.000 0.485 72 A N 3.423 125.835 122.820 -0.679 0.000 2.125 72 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 72 A C 1.334 178.773 177.584 -0.242 0.000 1.156 72 A CA 1.614 53.425 52.037 -0.377 0.000 0.671 72 A CB -0.401 18.545 19.000 -0.090 0.000 0.794 72 A HN 0.839 nan 8.150 nan 0.000 0.459 73 D N -0.800 119.459 120.400 -0.236 0.000 2.305 73 D HA 0.038 4.677 4.640 -0.002 0.000 0.206 73 D C 0.433 176.658 176.300 -0.126 0.000 0.974 73 D CA 0.729 54.645 54.000 -0.139 0.000 0.871 73 D CB 0.043 40.779 40.800 -0.107 0.000 0.947 73 D HN 0.280 nan 8.370 nan 0.000 0.516 74 R N 0.562 120.950 120.500 -0.186 0.000 2.724 74 R HA 0.264 4.603 4.340 -0.002 0.000 0.284 74 R C 0.205 176.484 176.300 -0.035 0.000 1.481 74 R CA -0.146 55.902 56.100 -0.087 0.000 1.652 74 R CB -0.230 30.037 30.300 -0.055 0.000 1.175 74 R HN 0.155 nan 8.270 nan 0.000 0.613 75 N N -1.523 117.184 118.700 0.012 0.000 2.159 75 N HA 0.066 4.804 4.740 -0.002 0.000 0.217 75 N C -0.514 175.167 175.510 0.284 0.000 1.223 75 N CA -0.479 52.639 53.050 0.113 0.000 0.896 75 N CB 0.903 39.400 38.487 0.015 0.000 1.064 75 N HN 0.154 nan 8.380 nan 0.000 0.518 76 E N 0.920 121.225 120.200 0.174 0.000 2.183 76 E HA 0.459 4.807 4.350 -0.002 0.000 0.271 76 E C -1.019 175.585 176.600 0.006 0.000 0.919 76 E CA -0.672 55.766 56.400 0.062 0.000 0.781 76 E CB 2.449 32.130 29.700 -0.032 0.000 1.140 76 E HN 0.192 nan 8.360 nan 0.000 0.402 77 I N 3.600 124.103 120.570 -0.111 0.000 2.498 77 I HA 0.339 4.508 4.170 -0.002 0.000 0.290 77 I C -0.544 175.416 176.117 -0.261 0.000 1.032 77 I CA -0.761 60.403 61.300 -0.226 0.000 1.073 77 I CB 1.647 39.404 38.000 -0.403 0.000 1.251 77 I HN 0.360 nan 8.210 nan 0.000 0.426 78 I N 4.966 125.403 120.570 -0.221 0.000 2.395 78 I HA 0.384 4.552 4.170 -0.002 0.000 0.289 78 I C 0.341 176.342 176.117 -0.193 0.000 1.023 78 I CA 0.287 61.458 61.300 -0.214 0.000 1.350 78 I CB 1.522 39.425 38.000 -0.162 0.000 1.409 78 I HN 0.547 nan 8.210 nan 0.000 0.507 79 T N 3.019 117.461 114.554 -0.185 0.000 2.731 79 T HA 0.289 4.637 4.350 -0.002 0.000 0.300 79 T C -0.723 173.983 174.700 0.009 0.000 1.283 79 T CA -0.406 61.634 62.100 -0.099 0.000 1.005 79 T CB 1.946 70.746 68.868 -0.112 0.000 1.420 79 T HN 0.628 nan 8.240 nan 0.000 0.503 80 T N 1.771 116.349 114.554 0.040 0.000 2.922 80 T HA 0.561 4.909 4.350 -0.002 0.000 0.285 80 T C -1.710 173.074 174.700 0.140 0.000 1.005 80 T CA -1.821 60.316 62.100 0.062 0.000 1.061 80 T CB 1.193 70.046 68.868 -0.025 0.000 1.007 80 T HN 0.446 nan 8.240 nan 0.000 0.502 81 P HA 0.234 nan 4.420 nan 0.000 0.251 81 P C 0.194 177.341 177.300 -0.256 0.000 1.223 81 P CA 0.056 63.026 63.100 -0.216 0.000 0.796 81 P CB 0.233 31.755 31.700 -0.297 0.000 1.068 82 I N 0.525 121.003 120.570 -0.153 0.000 2.243 82 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 82 I C 0.493 176.603 176.117 -0.011 0.000 1.140 82 I CA -0.069 61.180 61.300 -0.084 0.000 1.289 82 I CB -0.757 37.119 38.000 -0.206 0.000 1.498 82 I HN -0.082 nan 8.210 nan 0.000 0.561 83 S N 4.210 119.779 115.700 -0.217 0.000 2.625 83 S HA 0.525 4.994 4.470 -0.002 0.000 0.271 83 S C -0.881 173.182 174.600 -0.895 0.000 1.161 83 S CA -0.540 57.359 58.200 -0.502 0.000 0.820 83 S CB 1.313 64.374 63.200 -0.233 0.000 1.137 83 S HN 0.191 nan 8.310 nan 0.000 0.470 84 F N 2.331 121.622 119.950 -1.099 0.000 2.506 84 F HA 0.287 4.812 4.527 -0.002 0.000 0.351 84 F C 1.476 177.135 175.800 -0.235 0.000 1.136 84 F CA 0.382 58.047 58.000 -0.558 0.000 1.298 84 F CB 0.906 39.780 39.000 -0.210 0.000 1.145 84 F HN 0.348 nan 8.300 nan 0.000 0.593 85 V N 6.329 125.673 119.914 -0.950 0.000 2.660 85 V HA -0.275 3.844 4.120 -0.002 0.000 0.257 85 V C 2.000 177.910 176.094 -0.307 0.000 1.088 85 V CA 2.321 64.286 62.300 -0.557 0.000 1.106 85 V CB -0.990 30.460 31.823 -0.622 0.000 0.686 85 V HN 0.987 nan 8.190 nan 0.000 0.481 86 A N -0.691 121.984 122.820 -0.242 0.000 1.933 86 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 86 A C 2.317 179.941 177.584 0.067 0.000 1.175 86 A CA 2.457 54.525 52.037 0.052 0.000 0.628 86 A CB -1.065 18.105 19.000 0.283 0.000 0.814 86 A HN 0.569 nan 8.150 nan 0.000 0.444 87 T N 0.336 114.920 114.554 0.050 0.000 2.699 87 T HA -0.100 4.248 4.350 -0.002 0.000 0.268 87 T C 2.124 176.918 174.700 0.157 0.000 1.036 87 T CA 1.807 63.954 62.100 0.078 0.000 1.147 87 T CB -0.377 68.497 68.868 0.009 0.000 0.862 87 T HN 0.619 nan 8.240 nan 0.000 0.446 88 A N 1.845 124.731 122.820 0.110 0.000 1.878 88 A HA -0.013 4.305 4.320 -0.002 0.000 0.213 88 A C 2.251 179.996 177.584 0.268 0.000 1.192 88 A CA 1.002 53.149 52.037 0.183 0.000 0.619 88 A CB -0.567 18.540 19.000 0.179 0.000 0.837 88 A HN 0.331 nan 8.150 nan 0.000 0.446 89 N N -0.225 118.617 118.700 0.237 0.000 2.137 89 N HA -0.141 4.598 4.740 -0.002 0.000 0.190 89 N C 1.491 177.100 175.510 0.166 0.000 1.017 89 N CA 1.537 54.705 53.050 0.196 0.000 0.859 89 N CB -0.336 38.207 38.487 0.093 0.000 1.002 89 N HN 0.297 nan 8.380 nan 0.000 0.428 90 M N 0.022 119.740 119.600 0.198 0.000 2.349 90 M HA 0.086 4.564 4.480 -0.002 0.000 0.266 90 M C 1.919 178.438 176.300 0.365 0.000 1.076 90 M CA 0.542 55.994 55.300 0.254 0.000 1.126 90 M CB -0.862 31.850 32.600 0.186 0.000 1.392 90 M HN 0.107 nan 8.290 nan 0.000 0.440 91 L N -0.479 120.881 121.223 0.227 0.000 1.994 91 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 91 L C 2.349 179.304 176.870 0.142 0.000 1.071 91 L CA 1.158 55.993 54.840 -0.008 0.000 0.745 91 L CB -0.872 41.097 42.059 -0.151 0.000 0.892 91 L HN 0.223 nan 8.230 nan 0.000 0.431 92 L N -0.601 120.713 121.223 0.152 0.000 2.042 92 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 92 L C 2.649 179.554 176.870 0.057 0.000 1.076 92 L CA 1.099 56.009 54.840 0.117 0.000 0.749 92 L CB -0.554 41.568 42.059 0.105 0.000 0.893 92 L HN 0.293 nan 8.230 nan 0.000 0.432 93 E N -0.467 119.782 120.200 0.082 0.000 2.338 93 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 93 E C 2.052 178.681 176.600 0.048 0.000 1.007 93 E CA 0.706 57.143 56.400 0.062 0.000 0.849 93 E CB 0.117 29.869 29.700 0.086 0.000 0.774 93 E HN 0.339 nan 8.360 nan 0.000 0.506 94 S N -1.126 114.625 115.700 0.085 0.000 2.556 94 S HA 0.198 4.667 4.470 -0.002 0.000 0.216 94 S C 1.252 175.681 174.600 -0.286 0.000 0.970 94 S CA 0.553 58.789 58.200 0.059 0.000 0.912 94 S CB 0.836 64.240 63.200 0.341 0.000 0.790 94 S HN 0.442 nan 8.310 nan 0.000 0.504 95 G N 0.560 109.180 108.800 -0.301 0.000 2.157 95 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.248 95 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.248 95 G C -0.108 174.593 174.900 -0.332 0.000 0.979 95 G CA -0.199 44.562 45.100 -0.564 0.000 0.650 95 G HN 0.504 nan 8.290 nan 0.000 0.529 96 Y N 0.836 121.148 120.300 0.019 0.000 2.307 96 Y HA 0.574 5.122 4.550 -0.002 0.000 0.324 96 Y C 1.191 177.120 175.900 0.049 0.000 1.238 96 Y CA 0.141 58.300 58.100 0.097 0.000 1.280 96 Y CB 1.281 39.744 38.460 0.006 0.000 1.248 96 Y HN 0.023 nan 8.280 nan 0.000 0.508 97 T N 5.457 120.118 114.554 0.179 0.000 2.767 97 T HA 0.280 4.629 4.350 -0.002 0.000 0.284 97 T C -2.661 171.897 174.700 -0.237 0.000 0.973 97 T CA -1.591 60.503 62.100 -0.010 0.000 0.996 97 T CB 0.871 69.735 68.868 -0.006 0.000 0.927 97 T HN 0.286 nan 8.240 nan 0.000 0.456 98 P HA 0.346 nan 4.420 nan 0.000 0.280 98 P C -0.995 175.755 177.300 -0.917 0.000 1.244 98 P CA -0.449 62.253 63.100 -0.664 0.000 0.784 98 P CB 0.866 32.132 31.700 -0.723 0.000 0.913 99 V N 4.744 124.229 119.914 -0.715 0.000 2.384 99 V HA 0.339 4.458 4.120 -0.002 0.000 0.287 99 V C -0.030 175.753 176.094 -0.518 0.000 1.020 99 V CA -0.428 61.538 62.300 -0.558 0.000 0.850 99 V CB 0.529 32.170 31.823 -0.303 0.000 0.987 99 V HN 0.360 nan 8.190 nan 0.000 0.436 100 F N 3.477 123.343 119.950 -0.141 0.000 2.391 100 F HA 0.698 5.224 4.527 -0.002 0.000 0.359 100 F C 0.804 176.543 175.800 -0.102 0.000 1.122 100 F CA -0.339 57.599 58.000 -0.103 0.000 1.120 100 F CB 1.274 40.243 39.000 -0.051 0.000 1.142 100 F HN 0.587 nan 8.300 nan 0.000 0.483 101 A N 2.653 125.524 122.820 0.086 0.000 2.252 101 A HA 0.755 5.074 4.320 -0.002 0.000 0.305 101 A C 0.490 178.081 177.584 0.011 0.000 1.097 101 A CA -0.181 51.861 52.037 0.009 0.000 0.849 101 A CB 0.218 19.198 19.000 -0.034 0.000 1.142 101 A HN 0.816 nan 8.150 nan 0.000 0.499 102 G N -1.160 107.629 108.800 -0.019 0.000 2.599 102 G HA2 0.511 4.470 3.960 -0.002 0.000 0.264 102 G HA3 0.511 4.470 3.960 -0.002 0.000 0.264 102 G C -0.037 174.831 174.900 -0.053 0.000 1.200 102 G CA 0.157 45.241 45.100 -0.027 0.000 0.896 102 G HN 1.264 nan 8.290 nan 0.000 0.536 103 I N -3.102 117.422 120.570 -0.076 0.000 3.294 103 I HA 0.834 5.003 4.170 -0.002 0.000 0.311 103 I C -0.406 175.647 176.117 -0.107 0.000 1.111 103 I CA -1.446 59.775 61.300 -0.132 0.000 0.976 103 I CB 2.105 39.953 38.000 -0.254 0.000 1.260 103 I HN 0.333 nan 8.210 nan 0.000 0.474 104 K N 0.617 120.937 120.400 -0.133 0.000 2.303 104 K HA 0.453 4.771 4.320 -0.002 0.000 0.233 104 K C 0.541 177.117 176.600 -0.039 0.000 1.046 104 K CA -0.728 55.521 56.287 -0.063 0.000 0.895 104 K CB 0.594 33.068 32.500 -0.042 0.000 1.220 104 K HN 0.473 nan 8.250 nan 0.000 0.470 105 N N 1.641 120.368 118.700 0.044 0.000 2.184 105 N HA -0.193 4.545 4.740 -0.002 0.000 0.190 105 N C 0.716 176.333 175.510 0.179 0.000 1.011 105 N CA 1.725 54.852 53.050 0.129 0.000 0.867 105 N CB -0.291 38.260 38.487 0.106 0.000 0.993 105 N HN 0.616 nan 8.380 nan 0.000 0.433 106 D N -1.552 118.895 120.400 0.078 0.000 2.340 106 D HA 0.126 4.764 4.640 -0.002 0.000 0.220 106 D C 1.254 177.522 176.300 -0.053 0.000 1.039 106 D CA 0.683 54.750 54.000 0.112 0.000 0.866 106 D CB -0.293 40.565 40.800 0.097 0.000 0.913 106 D HN 0.236 nan 8.370 nan 0.000 0.523 107 G N -0.205 108.293 108.800 -0.503 0.000 2.199 107 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.254 107 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.254 107 G C 0.194 174.686 174.900 -0.679 0.000 0.982 107 G CA -0.039 44.259 45.100 -1.338 0.000 0.632 107 G HN 0.419 nan 8.290 nan 0.000 0.529 108 N N 0.185 118.722 118.700 -0.272 0.000 2.513 108 N HA 0.427 5.166 4.740 -0.002 0.000 0.274 108 N C 0.645 176.075 175.510 -0.134 0.000 1.189 108 N CA -0.506 52.475 53.050 -0.114 0.000 0.975 108 N CB 0.962 39.438 38.487 -0.017 0.000 1.157 108 N HN 0.387 nan 8.380 nan 0.000 0.465 109 I N 0.830 121.345 120.570 -0.091 0.000 2.845 109 I HA -0.171 3.998 4.170 -0.002 0.000 0.296 109 I C 0.254 176.324 176.117 -0.079 0.000 1.216 109 I CA 0.314 61.564 61.300 -0.083 0.000 1.438 109 I CB 0.360 38.323 38.000 -0.063 0.000 1.342 109 I HN 0.375 nan 8.210 nan 0.000 0.577 110 D N 7.439 127.794 120.400 -0.075 0.000 2.365 110 D HA -0.019 4.619 4.640 -0.002 0.000 0.237 110 D C 1.235 177.495 176.300 -0.068 0.000 1.190 110 D CA -0.240 53.722 54.000 -0.064 0.000 0.867 110 D CB 0.840 41.608 40.800 -0.053 0.000 1.050 110 D HN 0.557 nan 8.370 nan 0.000 0.491 111 E N 4.382 124.539 120.200 -0.072 0.000 2.265 111 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 111 E C 1.202 177.760 176.600 -0.071 0.000 0.996 111 E CA 0.530 56.877 56.400 -0.087 0.000 0.832 111 E CB -0.055 29.586 29.700 -0.099 0.000 0.756 111 E HN 0.402 nan 8.360 nan 0.000 0.491 112 L N 0.801 121.991 121.223 -0.054 0.000 2.179 112 L HA 0.103 4.442 4.340 -0.002 0.000 0.208 112 L C 2.277 179.120 176.870 -0.045 0.000 1.096 112 L CA 1.498 56.312 54.840 -0.043 0.000 0.779 112 L CB -1.422 40.618 42.059 -0.031 0.000 0.922 112 L HN 0.203 nan 8.230 nan 0.000 0.443 113 A N -1.373 121.417 122.820 -0.050 0.000 2.415 113 A HA 0.250 4.569 4.320 -0.002 0.000 0.248 113 A C 2.025 179.571 177.584 -0.064 0.000 1.299 113 A CA 0.017 52.024 52.037 -0.050 0.000 0.899 113 A CB -0.300 18.675 19.000 -0.043 0.000 0.997 113 A HN 0.314 nan 8.150 nan 0.000 0.506 114 L N -1.403 119.774 121.223 -0.077 0.000 2.298 114 L HA 0.017 4.356 4.340 -0.002 0.000 0.209 114 L C 2.338 179.138 176.870 -0.116 0.000 1.084 114 L CA 0.403 55.184 54.840 -0.098 0.000 0.816 114 L CB -0.241 41.752 42.059 -0.110 0.000 0.967 114 L HN 0.292 nan 8.230 nan 0.000 0.460 115 E N 0.954 121.095 120.200 -0.098 0.000 2.048 115 E HA -0.321 4.027 4.350 -0.002 0.000 0.202 115 E C 2.048 178.586 176.600 -0.104 0.000 1.021 115 E CA 1.447 57.786 56.400 -0.102 0.000 0.825 115 E CB -0.187 29.486 29.700 -0.044 0.000 0.756 115 E HN 0.313 nan 8.360 nan 0.000 0.454 116 K N 0.182 120.538 120.400 -0.072 0.000 2.242 116 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 116 K C 2.082 178.636 176.600 -0.076 0.000 1.045 116 K CA 1.141 57.391 56.287 -0.062 0.000 0.930 116 K CB -0.075 32.395 32.500 -0.051 0.000 0.726 116 K HN 0.103 nan 8.250 nan 0.000 0.462 117 L N 0.020 121.184 121.223 -0.098 0.000 2.556 117 L HA 0.194 4.533 4.340 -0.002 0.000 0.226 117 L C 0.966 177.763 176.870 -0.121 0.000 1.089 117 L CA -0.477 54.302 54.840 -0.102 0.000 0.864 117 L CB 0.175 42.173 42.059 -0.103 0.000 1.067 117 L HN 0.154 nan 8.230 nan 0.000 0.477 118 I N 0.930 121.404 120.570 -0.160 0.000 2.588 118 I HA 0.113 4.282 4.170 -0.002 0.000 0.283 118 I C 0.046 176.083 176.117 -0.134 0.000 1.119 118 I CA 0.047 61.237 61.300 -0.184 0.000 1.419 118 I CB 0.495 38.301 38.000 -0.323 0.000 1.394 118 I HN 0.242 nan 8.210 nan 0.000 0.562 119 N N 3.524 122.167 118.700 -0.094 0.000 3.566 119 N HA 0.303 5.041 4.740 -0.002 0.000 0.354 119 N C 0.083 175.572 175.510 -0.035 0.000 1.632 119 N CA -0.587 52.430 53.050 -0.055 0.000 0.690 119 N CB 0.126 38.587 38.487 -0.045 0.000 2.273 119 N HN 0.569 nan 8.380 nan 0.000 0.643 120 E N -0.797 119.390 120.200 -0.021 0.000 2.152 120 E HA 0.001 4.350 4.350 -0.002 0.000 0.192 120 E C 1.222 177.812 176.600 -0.017 0.000 0.983 120 E CA 0.707 57.100 56.400 -0.013 0.000 0.818 120 E CB 0.051 29.744 29.700 -0.013 0.000 0.758 120 E HN 0.307 nan 8.360 nan 0.000 0.467 121 R N 0.573 121.059 120.500 -0.022 0.000 2.189 121 R HA 0.023 4.362 4.340 -0.002 0.000 0.218 121 R C 0.749 177.047 176.300 -0.003 0.000 1.074 121 R CA 0.471 56.560 56.100 -0.017 0.000 0.991 121 R CB -1.024 29.267 30.300 -0.016 0.000 0.883 121 R HN 0.047 nan 8.270 nan 0.000 0.457 122 T N 2.238 116.780 114.554 -0.020 0.000 2.871 122 T HA 0.040 4.389 4.350 -0.002 0.000 0.296 122 T C 1.174 175.879 174.700 0.009 0.000 0.998 122 T CA 0.226 62.310 62.100 -0.027 0.000 1.162 122 T CB 1.387 70.214 68.868 -0.068 0.000 0.947 122 T HN -0.080 nan 8.240 nan 0.000 0.536 123 K N 0.758 121.175 120.400 0.029 0.000 2.424 123 K HA 0.499 4.818 4.320 -0.002 0.000 0.198 123 K C 0.323 176.964 176.600 0.068 0.000 1.190 123 K CA 0.227 56.568 56.287 0.090 0.000 0.935 123 K CB 0.874 33.492 32.500 0.198 0.000 1.087 123 K HN 0.780 nan 8.250 nan 0.000 0.524 124 A N 0.703 123.496 122.820 -0.045 0.000 2.601 124 A HA 0.588 4.906 4.320 -0.002 0.000 0.291 124 A C -1.491 176.013 177.584 -0.133 0.000 1.075 124 A CA -0.722 51.252 52.037 -0.105 0.000 0.671 124 A CB 0.917 19.751 19.000 -0.277 0.000 1.277 124 A HN -0.018 nan 8.150 nan 0.000 0.417 125 I N 1.414 121.935 120.570 -0.081 0.000 2.378 125 I HA 0.425 4.593 4.170 -0.002 0.000 0.291 125 I C -0.545 175.558 176.117 -0.023 0.000 0.992 125 I CA -0.652 60.609 61.300 -0.065 0.000 1.154 125 I CB 1.155 39.127 38.000 -0.046 0.000 1.315 125 I HN 0.274 nan 8.210 nan 0.000 0.448 126 V N 5.882 125.748 119.914 -0.081 0.000 2.311 126 V HA 0.261 4.379 4.120 -0.002 0.000 0.275 126 V C 0.597 176.683 176.094 -0.013 0.000 1.022 126 V CA -0.369 61.897 62.300 -0.058 0.000 0.830 126 V CB 1.297 33.062 31.823 -0.096 0.000 1.012 126 V HN 0.928 nan 8.190 nan 0.000 0.452 127 S N 5.098 120.829 115.700 0.051 0.000 2.687 127 S HA 0.790 5.258 4.470 -0.002 0.000 0.283 127 S C -0.633 173.954 174.600 -0.022 0.000 1.170 127 S CA -0.661 57.562 58.200 0.039 0.000 1.008 127 S CB 2.046 65.322 63.200 0.128 0.000 1.026 127 S HN 0.353 nan 8.310 nan 0.000 0.541 128 V N 2.010 121.906 119.914 -0.030 0.000 2.531 128 V HA 0.334 4.452 4.120 -0.002 0.000 0.301 128 V C -0.930 175.151 176.094 -0.021 0.000 1.034 128 V CA -0.855 61.404 62.300 -0.067 0.000 0.865 128 V CB 1.808 33.583 31.823 -0.080 0.000 0.995 128 V HN 0.953 nan 8.190 nan 0.000 0.424 129 D N 4.109 124.485 120.400 -0.040 0.000 2.498 129 D HA 0.064 4.703 4.640 -0.002 0.000 0.229 129 D C -0.130 176.215 176.300 0.074 0.000 1.188 129 D CA 0.098 54.121 54.000 0.039 0.000 1.028 129 D CB 0.246 41.082 40.800 0.060 0.000 1.087 129 D HN 0.566 nan 8.370 nan 0.000 0.510 130 Y N 1.584 121.899 120.300 0.025 0.000 2.632 130 Y HA 0.118 4.667 4.550 -0.002 0.000 0.329 130 Y C 1.314 177.370 175.900 0.260 0.000 1.174 130 Y CA 0.503 58.676 58.100 0.121 0.000 1.469 130 Y CB 0.487 38.988 38.460 0.069 0.000 1.242 130 Y HN 0.556 nan 8.280 nan 0.000 0.540 131 A N 3.507 126.142 122.820 -0.309 0.000 3.413 131 A HA -0.206 4.113 4.320 -0.002 0.000 0.268 131 A C 1.830 179.500 177.584 0.142 0.000 1.128 131 A CA 1.578 53.522 52.037 -0.155 0.000 1.062 131 A CB -2.358 16.544 19.000 -0.163 0.000 1.121 131 A HN 2.459 nan 8.150 nan 0.000 0.895 132 G N -1.667 107.275 108.800 0.238 0.000 2.195 132 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.224 132 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.224 132 G C 0.056 175.079 174.900 0.204 0.000 0.990 132 G CA 1.191 46.437 45.100 0.244 0.000 0.639 132 G HN 1.598 nan 8.290 nan 0.000 0.514 133 K N 1.742 122.253 120.400 0.186 0.000 2.383 133 K HA 0.485 4.804 4.320 -0.002 0.000 0.286 133 K C 0.845 177.539 176.600 0.157 0.000 1.051 133 K CA 0.300 56.691 56.287 0.173 0.000 0.974 133 K CB 0.403 33.008 32.500 0.174 0.000 0.968 133 K HN 0.138 nan 8.250 nan 0.000 0.475 134 S N 3.001 118.798 115.700 0.162 0.000 2.558 134 S HA 0.026 4.494 4.470 -0.002 0.000 0.288 134 S C 0.405 175.037 174.600 0.053 0.000 1.318 134 S CA -0.614 57.658 58.200 0.121 0.000 1.056 134 S CB 0.200 63.508 63.200 0.179 0.000 0.853 134 S HN 0.436 nan 8.310 nan 0.000 0.505 135 V N 2.822 122.723 119.914 -0.021 0.000 3.489 135 V HA 0.478 4.597 4.120 -0.002 0.000 0.297 135 V C 0.520 176.499 176.094 -0.191 0.000 1.071 135 V CA -0.550 61.710 62.300 -0.066 0.000 1.074 135 V CB 0.281 32.071 31.823 -0.056 0.000 1.188 135 V HN 0.742 nan 8.190 nan 0.000 0.458 136 E N 0.755 120.857 120.200 -0.163 0.000 1.802 136 E HA 0.208 4.556 4.350 -0.002 0.000 0.265 136 E C 0.937 177.321 176.600 -0.359 0.000 1.168 136 E CA 0.025 56.316 56.400 -0.181 0.000 1.033 136 E CB 0.784 30.445 29.700 -0.064 0.000 1.095 136 E HN 0.617 nan 8.360 nan 0.000 0.436 137 V N 2.462 121.907 119.914 -0.781 0.000 2.295 137 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 137 V C 2.272 178.115 176.094 -0.418 0.000 1.049 137 V CA 1.971 63.844 62.300 -0.711 0.000 1.024 137 V CB -0.176 30.975 31.823 -1.120 0.000 0.648 137 V HN 0.561 nan 8.190 nan 0.000 0.447 138 E N -0.078 119.990 120.200 -0.220 0.000 2.065 138 E HA -0.239 4.110 4.350 -0.002 0.000 0.201 138 E C 2.369 178.901 176.600 -0.113 0.000 1.016 138 E CA 2.003 58.371 56.400 -0.054 0.000 0.818 138 E CB -0.217 29.529 29.700 0.076 0.000 0.749 138 E HN 0.590 nan 8.360 nan 0.000 0.453 139 S N -0.204 115.420 115.700 -0.127 0.000 2.365 139 S HA -0.234 4.235 4.470 -0.002 0.000 0.221 139 S C 2.225 176.698 174.600 -0.212 0.000 1.037 139 S CA 1.749 59.867 58.200 -0.137 0.000 1.060 139 S CB -0.738 62.391 63.200 -0.118 0.000 0.974 139 S HN 0.433 nan 8.310 nan 0.000 0.427 140 V N 0.527 120.235 119.914 -0.344 0.000 2.392 140 V HA -0.272 3.846 4.120 -0.002 0.000 0.249 140 V C 2.091 177.872 176.094 -0.522 0.000 1.059 140 V CA 1.966 63.968 62.300 -0.497 0.000 1.051 140 V CB -1.204 30.149 31.823 -0.783 0.000 0.658 140 V HN 0.394 nan 8.190 nan 0.000 0.455 141 Q N 0.425 119.929 119.800 -0.493 0.000 2.002 141 Q HA -0.226 4.112 4.340 -0.002 0.000 0.204 141 Q C 2.478 178.412 176.000 -0.110 0.000 0.988 141 Q CA 2.517 58.179 55.803 -0.235 0.000 0.843 141 Q CB -0.254 28.432 28.738 -0.087 0.000 0.908 141 Q HN 0.688 nan 8.270 nan 0.000 0.420 142 K N 0.194 120.538 120.400 -0.094 0.000 2.057 142 K HA -0.180 4.138 4.320 -0.002 0.000 0.207 142 K C 2.128 178.705 176.600 -0.038 0.000 1.049 142 K CA 1.014 57.272 56.287 -0.049 0.000 0.931 142 K CB -0.258 32.218 32.500 -0.041 0.000 0.714 142 K HN 0.101 nan 8.250 nan 0.000 0.440 143 L N 1.166 122.356 121.223 -0.054 0.000 2.017 143 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 143 L C 2.251 179.152 176.870 0.051 0.000 1.073 143 L CA 1.690 56.536 54.840 0.010 0.000 0.745 143 L CB -0.453 41.583 42.059 -0.038 0.000 0.894 143 L HN 0.206 nan 8.230 nan 0.000 0.432 144 C N -0.578 118.706 119.300 -0.028 0.000 2.425 144 C HA -0.165 4.294 4.460 -0.002 0.000 0.277 144 C C 2.813 177.832 174.990 0.049 0.000 1.280 144 C CA 1.196 60.222 59.018 0.014 0.000 1.744 144 C CB -0.857 26.880 27.740 -0.006 0.000 1.989 144 C HN 0.569 nan 8.230 nan 0.000 0.491 145 K N 1.263 121.678 120.400 0.025 0.000 2.025 145 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 145 K C 2.197 178.795 176.600 -0.004 0.000 1.049 145 K CA 1.298 57.597 56.287 0.021 0.000 0.933 145 K CB -0.278 32.230 32.500 0.013 0.000 0.714 145 K HN 0.343 nan 8.250 nan 0.000 0.438 146 K N -0.568 119.814 120.400 -0.031 0.000 2.281 146 K HA -0.186 4.132 4.320 -0.002 0.000 0.203 146 K C 0.533 176.967 176.600 -0.276 0.000 1.046 146 K CA 1.667 57.869 56.287 -0.141 0.000 0.938 146 K CB 0.006 32.413 32.500 -0.155 0.000 0.737 146 K HN 0.385 nan 8.250 nan 0.000 0.458 147 H N -1.862 117.198 119.070 -0.016 0.000 2.923 147 H HA 0.232 4.786 4.556 -0.002 0.000 0.268 147 H C -0.285 175.041 175.328 -0.002 0.000 1.148 147 H CA 0.201 56.241 56.048 -0.013 0.000 1.146 147 H CB 1.133 30.881 29.762 -0.023 0.000 1.607 147 H HN 0.042 nan 8.280 nan 0.000 0.566 148 S N 0.838 116.590 115.700 0.086 0.000 3.635 148 S HA -0.156 4.313 4.470 -0.002 0.000 0.328 148 S C -0.116 174.535 174.600 0.084 0.000 1.135 148 S CA 0.203 58.444 58.200 0.069 0.000 0.942 148 S CB -1.549 61.681 63.200 0.051 0.000 0.930 148 S HN 0.325 nan 8.310 nan 0.000 0.512 149 L N 1.062 122.340 121.223 0.092 0.000 2.322 149 L HA 0.469 4.808 4.340 -0.002 0.000 0.279 149 L C 0.751 177.681 176.870 0.101 0.000 1.036 149 L CA -0.495 54.394 54.840 0.082 0.000 0.807 149 L CB 1.564 43.651 42.059 0.047 0.000 1.226 149 L HN 0.085 nan 8.230 nan 0.000 0.433 150 S N 2.206 117.977 115.700 0.118 0.000 2.528 150 S HA 0.250 4.718 4.470 -0.002 0.000 0.277 150 S C -0.543 174.119 174.600 0.104 0.000 1.297 150 S CA -0.311 57.963 58.200 0.124 0.000 1.052 150 S CB 0.200 63.504 63.200 0.174 0.000 0.917 150 S HN 0.379 nan 8.310 nan 0.000 0.492 151 F N 5.540 125.457 119.950 -0.055 0.000 2.391 151 F HA 0.533 5.059 4.527 -0.002 0.000 0.359 151 F C -0.956 174.777 175.800 -0.111 0.000 1.122 151 F CA -1.019 56.932 58.000 -0.081 0.000 1.120 151 F CB 0.275 39.251 39.000 -0.040 0.000 1.142 151 F HN 0.337 nan 8.300 nan 0.000 0.483 152 L N 5.784 126.900 121.223 -0.179 0.000 2.333 152 L HA 0.361 4.700 4.340 -0.002 0.000 0.280 152 L C -0.349 176.292 176.870 -0.382 0.000 1.004 152 L CA -0.795 53.822 54.840 -0.372 0.000 0.820 152 L CB 1.951 43.827 42.059 -0.305 0.000 1.247 152 L HN 0.493 nan 8.230 nan 0.000 0.416 153 S N 1.571 116.978 115.700 -0.489 0.000 2.498 153 S HA 0.182 4.650 4.470 -0.002 0.000 0.324 153 S C -0.614 173.795 174.600 -0.318 0.000 1.071 153 S CA -0.649 57.325 58.200 -0.376 0.000 1.113 153 S CB 0.662 63.595 63.200 -0.446 0.000 0.976 153 S HN 0.563 nan 8.310 nan 0.000 0.462 154 D N 3.546 123.803 120.400 -0.239 0.000 2.402 154 D HA 0.228 4.867 4.640 -0.002 0.000 0.235 154 D C -0.066 176.058 176.300 -0.293 0.000 1.226 154 D CA 0.030 53.870 54.000 -0.266 0.000 0.918 154 D CB 0.496 41.182 40.800 -0.190 0.000 1.043 154 D HN 0.380 nan 8.370 nan 0.000 0.506 155 S N 1.498 116.932 115.700 -0.443 0.000 2.561 155 S HA 0.044 4.513 4.470 -0.002 0.000 0.245 155 S C 1.822 176.212 174.600 -0.351 0.000 1.001 155 S CA -0.448 57.479 58.200 -0.456 0.000 1.002 155 S CB 0.373 63.114 63.200 -0.764 0.000 0.805 155 S HN 0.355 nan 8.310 nan 0.000 0.458 156 S N 1.783 117.339 115.700 -0.241 0.000 2.380 156 S HA -0.215 4.253 4.470 -0.002 0.000 0.229 156 S C 1.379 176.050 174.600 0.117 0.000 1.043 156 S CA 1.482 59.640 58.200 -0.070 0.000 1.038 156 S CB -0.352 62.819 63.200 -0.048 0.000 0.872 156 S HN 0.733 nan 8.310 nan 0.000 0.456 157 H N -0.583 118.468 119.070 -0.032 0.000 2.548 157 H HA 0.312 4.867 4.556 -0.002 0.000 0.268 157 H C 1.414 176.802 175.328 0.100 0.000 0.975 157 H CA 0.476 56.518 56.048 -0.011 0.000 1.195 157 H CB 0.164 29.983 29.762 0.095 0.000 1.397 157 H HN 0.395 nan 8.280 nan 0.000 0.572 158 A N 1.047 124.048 122.820 0.301 0.000 2.594 158 A HA 0.160 4.478 4.320 -0.002 0.000 0.287 158 A C 0.157 178.049 177.584 0.514 0.000 1.227 158 A CA -0.414 51.828 52.037 0.341 0.000 0.952 158 A CB -0.137 19.015 19.000 0.252 0.000 1.161 158 A HN 0.185 nan 8.150 nan 0.000 0.524 159 L N 0.837 122.398 121.223 0.563 0.000 2.615 159 L HA 0.431 4.770 4.340 -0.002 0.000 0.271 159 L C 1.197 178.249 176.870 0.304 0.000 1.183 159 L CA 2.055 57.093 54.840 0.331 0.000 0.933 159 L CB 0.058 42.199 42.059 0.136 0.000 1.199 159 L HN 0.751 nan 8.230 nan 0.000 0.487 160 G N 2.053 111.067 108.800 0.357 0.000 2.284 160 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 160 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 160 G C 0.474 175.521 174.900 0.245 0.000 1.009 160 G CA 0.049 45.360 45.100 0.352 0.000 0.625 160 G HN 0.763 nan 8.290 nan 0.000 0.501 161 S N 1.350 117.211 115.700 0.269 0.000 2.573 161 S HA 0.484 4.953 4.470 -0.002 0.000 0.277 161 S C 0.168 174.915 174.600 0.246 0.000 1.346 161 S CA 0.321 58.669 58.200 0.246 0.000 1.034 161 S CB 1.208 64.566 63.200 0.263 0.000 0.879 161 S HN 0.555 nan 8.310 nan 0.000 0.528 162 E N 0.179 120.517 120.200 0.230 0.000 2.299 162 E HA 0.446 4.795 4.350 -0.002 0.000 0.265 162 E C -1.551 175.238 176.600 0.315 0.000 0.911 162 E CA -0.673 55.879 56.400 0.253 0.000 0.789 162 E CB 2.099 31.893 29.700 0.156 0.000 1.246 162 E HN 0.659 nan 8.360 nan 0.000 0.427 163 Y N 0.925 121.351 120.300 0.209 0.000 2.373 163 Y HA 0.126 4.675 4.550 -0.002 0.000 0.336 163 Y C -0.635 175.297 175.900 0.053 0.000 0.979 163 Y CA -0.581 57.557 58.100 0.064 0.000 1.080 163 Y CB 1.366 39.754 38.460 -0.120 0.000 1.190 163 Y HN 0.595 nan 8.280 nan 0.000 0.446 164 Q N 5.048 124.511 119.800 -0.562 0.000 2.426 164 Q HA -0.355 3.983 4.340 -0.002 0.000 0.359 164 Q C -0.033 175.904 176.000 -0.105 0.000 1.381 164 Q CA 1.208 56.780 55.803 -0.385 0.000 1.060 164 Q CB -1.205 27.213 28.738 -0.533 0.000 1.253 164 Q HN 0.942 nan 8.270 nan 0.000 0.363 165 N N -1.173 117.505 118.700 -0.035 0.000 2.661 165 N HA -0.244 4.495 4.740 -0.002 0.000 0.249 165 N C -0.534 175.018 175.510 0.070 0.000 1.142 165 N CA 1.951 55.014 53.050 0.023 0.000 0.727 165 N CB -0.299 38.189 38.487 0.002 0.000 1.099 165 N HN 0.464 nan 8.380 nan 0.000 0.558 166 K N 0.836 121.333 120.400 0.161 0.000 2.426 166 K HA 0.295 4.614 4.320 -0.002 0.000 0.254 166 K C -0.710 176.058 176.600 0.280 0.000 0.936 166 K CA -0.777 55.635 56.287 0.209 0.000 0.801 166 K CB 0.960 33.635 32.500 0.291 0.000 1.139 166 K HN -0.027 nan 8.250 nan 0.000 0.424 167 K N 2.397 122.849 120.400 0.087 0.000 2.484 167 K HA 0.038 4.356 4.320 -0.002 0.000 0.280 167 K C -0.169 176.472 176.600 0.068 0.000 1.013 167 K CA -0.227 56.099 56.287 0.065 0.000 1.029 167 K CB 0.524 32.954 32.500 -0.116 0.000 0.902 167 K HN 0.313 nan 8.250 nan 0.000 0.481 168 V N 2.250 122.330 119.914 0.276 0.000 2.814 168 V HA 0.023 4.142 4.120 -0.002 0.000 0.307 168 V C 1.493 177.725 176.094 0.229 0.000 1.089 168 V CA 1.756 64.254 62.300 0.331 0.000 1.212 168 V CB 0.729 32.800 31.823 0.412 0.000 0.912 168 V HN 1.192 nan 8.190 nan 0.000 0.497 169 G N 3.560 112.407 108.800 0.079 0.000 3.675 169 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.206 169 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.206 169 G C 0.736 175.603 174.900 -0.056 0.000 1.086 169 G CA 0.049 45.246 45.100 0.161 0.000 0.894 169 G HN 1.268 nan 8.290 nan 0.000 0.412 170 G N 0.003 108.624 108.800 -0.299 0.000 4.044 170 G HA2 0.524 4.482 3.960 -0.002 0.000 0.297 170 G HA3 0.524 4.482 3.960 -0.002 0.000 0.297 170 G C 0.574 175.326 174.900 -0.247 0.000 1.101 170 G CA -0.026 44.925 45.100 -0.248 0.000 0.884 170 G HN 0.327 nan 8.290 nan 0.000 0.538 171 F N 0.461 120.434 119.950 0.038 0.000 2.678 171 F HA 0.465 4.991 4.527 -0.002 0.000 0.291 171 F C 1.668 177.516 175.800 0.079 0.000 1.123 171 F CA 0.017 58.074 58.000 0.094 0.000 1.395 171 F CB 0.648 39.730 39.000 0.138 0.000 1.121 171 F HN 0.236 nan 8.300 nan 0.000 0.592 172 A N 0.114 122.912 122.820 -0.037 0.000 2.282 172 A HA 0.454 4.773 4.320 -0.002 0.000 0.324 172 A C 0.749 178.244 177.584 -0.147 0.000 1.119 172 A CA -0.506 51.286 52.037 -0.409 0.000 0.880 172 A CB 0.509 18.871 19.000 -1.063 0.000 1.294 172 A HN 0.156 nan 8.150 nan 0.000 0.493 173 L N -0.049 121.101 121.223 -0.123 0.000 2.013 173 L HA 0.190 4.529 4.340 -0.002 0.000 0.212 173 L C 0.777 177.616 176.870 -0.051 0.000 1.073 173 L CA 2.730 57.554 54.840 -0.028 0.000 0.753 173 L CB -0.472 41.595 42.059 0.014 0.000 0.890 173 L HN 1.055 nan 8.230 nan 0.000 0.432 174 A N -2.202 120.533 122.820 -0.143 0.000 2.594 174 A HA 0.735 5.054 4.320 -0.002 0.000 0.295 174 A C -0.760 176.696 177.584 -0.214 0.000 1.071 174 A CA -0.364 51.604 52.037 -0.115 0.000 0.685 174 A CB 1.280 20.242 19.000 -0.062 0.000 1.285 174 A HN 0.016 nan 8.150 nan 0.000 0.405 175 S N -0.094 115.509 115.700 -0.162 0.000 2.538 175 S HA 0.626 5.095 4.470 -0.002 0.000 0.288 175 S C -0.769 173.661 174.600 -0.284 0.000 1.108 175 S CA -0.441 57.595 58.200 -0.273 0.000 0.971 175 S CB 1.679 64.726 63.200 -0.255 0.000 1.041 175 S HN 0.781 nan 8.310 nan 0.000 0.483 176 V N 4.082 123.736 119.914 -0.432 0.000 2.427 176 V HA 0.575 4.694 4.120 -0.002 0.000 0.286 176 V C -0.915 174.820 176.094 -0.597 0.000 1.034 176 V CA -0.363 61.708 62.300 -0.383 0.000 0.893 176 V CB 0.656 32.266 31.823 -0.356 0.000 0.982 176 V HN 0.771 nan 8.190 nan 0.000 0.452 177 F N 1.859 121.693 119.950 -0.194 0.000 2.556 177 F HA 0.659 5.184 4.527 -0.002 0.000 0.327 177 F C 0.452 175.959 175.800 -0.488 0.000 1.059 177 F CA -0.477 57.372 58.000 -0.252 0.000 0.953 177 F CB 2.210 41.116 39.000 -0.156 0.000 1.227 177 F HN 0.419 nan 8.300 nan 0.000 0.478 178 S N 1.294 116.850 115.700 -0.239 0.000 2.500 178 S HA 0.579 5.048 4.470 -0.002 0.000 0.301 178 S C -0.662 173.770 174.600 -0.281 0.000 1.092 178 S CA -0.495 57.499 58.200 -0.343 0.000 1.030 178 S CB 0.356 63.477 63.200 -0.131 0.000 1.031 178 S HN 0.517 nan 8.310 nan 0.000 0.483 179 F N 2.543 122.573 119.950 0.133 0.000 2.855 179 F HA 0.274 4.800 4.527 -0.002 0.000 0.317 179 F C 0.713 176.562 175.800 0.083 0.000 1.169 179 F CA -0.962 57.103 58.000 0.109 0.000 1.299 179 F CB -0.112 38.978 39.000 0.150 0.000 0.962 179 F HN 0.661 nan 8.300 nan 0.000 0.506 180 H N 0.958 120.080 119.070 0.086 0.000 2.948 180 H HA 0.202 4.756 4.556 -0.002 0.000 0.351 180 H C 1.503 176.855 175.328 0.039 0.000 1.079 180 H CA 0.278 56.350 56.048 0.039 0.000 1.407 180 H CB 1.240 30.990 29.762 -0.020 0.000 1.373 180 H HN 0.310 nan 8.280 nan 0.000 0.605 181 A N 4.416 126.858 122.820 -0.630 0.000 1.969 181 A HA -0.299 4.020 4.320 -0.002 0.000 0.223 181 A C 1.965 179.437 177.584 -0.186 0.000 1.218 181 A CA 2.605 54.410 52.037 -0.386 0.000 0.667 181 A CB -1.100 17.626 19.000 -0.457 0.000 0.826 181 A HN 0.820 nan 8.150 nan 0.000 0.472 182 I N -4.318 116.201 120.570 -0.084 0.000 3.928 182 I HA 0.263 4.432 4.170 -0.002 0.000 0.335 182 I C 0.339 176.535 176.117 0.133 0.000 1.325 182 I CA -0.485 60.824 61.300 0.016 0.000 1.107 182 I CB 0.132 38.107 38.000 -0.042 0.000 1.014 182 I HN -0.174 nan 8.210 nan 0.000 0.400 183 K N 1.921 122.366 120.400 0.076 0.000 2.118 183 K HA 0.339 4.658 4.320 -0.002 0.000 0.240 183 K C -1.392 175.231 176.600 0.037 0.000 1.035 183 K CA -1.799 54.450 56.287 -0.063 0.000 0.899 183 K CB -0.013 32.467 32.500 -0.032 0.000 1.085 183 K HN -0.207 nan 8.250 nan 0.000 0.498 184 P HA -0.152 nan 4.420 nan 0.000 0.216 184 P C 0.238 177.590 177.300 0.086 0.000 1.157 184 P CA 1.463 64.625 63.100 0.102 0.000 0.880 184 P CB 0.039 31.814 31.700 0.126 0.000 0.791 185 I N -7.001 113.627 120.570 0.097 0.000 2.892 185 I HA 0.684 4.852 4.170 -0.002 0.000 0.306 185 I C -0.518 175.652 176.117 0.089 0.000 1.078 185 I CA -0.883 60.443 61.300 0.043 0.000 1.032 185 I CB 2.495 40.465 38.000 -0.049 0.000 1.229 185 I HN -0.392 nan 8.210 nan 0.000 0.435 186 T N 0.735 115.297 114.554 0.012 0.000 2.893 186 T HA 0.547 4.896 4.350 -0.002 0.000 0.291 186 T C 0.135 174.817 174.700 -0.029 0.000 1.028 186 T CA -0.008 62.114 62.100 0.038 0.000 0.995 186 T CB 1.413 70.270 68.868 -0.019 0.000 1.051 186 T HN 0.924 nan 8.240 nan 0.000 0.470 187 T N 1.029 115.615 114.554 0.054 0.000 3.296 187 T HA 0.597 4.946 4.350 -0.002 0.000 0.285 187 T C 1.394 176.103 174.700 0.015 0.000 1.014 187 T CA 0.610 62.707 62.100 -0.004 0.000 0.920 187 T CB -0.198 68.713 68.868 0.072 0.000 1.143 187 T HN 1.405 nan 8.240 nan 0.000 0.522 188 A N 1.091 123.900 122.820 -0.020 0.000 1.282 188 A HA -0.208 4.110 4.320 -0.002 0.000 0.224 188 A C 0.261 177.818 177.584 -0.044 0.000 0.457 188 A CA 1.255 53.259 52.037 -0.055 0.000 1.095 188 A CB -1.525 17.453 19.000 -0.037 0.000 1.470 188 A HN 0.595 nan 8.150 nan 0.000 0.723 189 E N -0.001 120.228 120.200 0.049 0.000 2.317 189 E HA 0.567 4.915 4.350 -0.002 0.000 0.270 189 E C -0.050 176.654 176.600 0.173 0.000 0.885 189 E CA 0.233 56.702 56.400 0.116 0.000 0.760 189 E CB 1.781 31.549 29.700 0.114 0.000 1.227 189 E HN 1.982 nan 8.360 nan 0.000 0.434 190 G N -0.065 108.853 108.800 0.197 0.000 2.368 190 G HA2 0.460 4.419 3.960 -0.002 0.000 0.303 190 G HA3 0.460 4.419 3.960 -0.002 0.000 0.303 190 G C -0.912 174.055 174.900 0.111 0.000 1.590 190 G CA -0.204 45.056 45.100 0.267 0.000 0.938 190 G HN 0.658 nan 8.290 nan 0.000 0.675 191 G N -1.227 107.618 108.800 0.076 0.000 2.866 191 G HA2 1.134 5.093 3.960 -0.002 0.000 0.289 191 G HA3 1.134 5.093 3.960 -0.002 0.000 0.289 191 G C -0.801 174.088 174.900 -0.017 0.000 1.396 191 G CA 0.170 45.114 45.100 -0.258 0.000 0.848 191 G HN 2.139 nan 8.290 nan 0.000 0.515 192 A N -1.166 121.624 122.820 -0.050 0.000 2.574 192 A HA 0.726 5.044 4.320 -0.002 0.000 0.297 192 A C -1.424 176.288 177.584 0.214 0.000 1.062 192 A CA -0.465 51.708 52.037 0.228 0.000 0.686 192 A CB 1.841 20.986 19.000 0.242 0.000 1.285 192 A HN 1.365 nan 8.150 nan 0.000 0.403 193 V N 1.974 122.089 119.914 0.335 0.000 2.417 193 V HA 0.624 4.742 4.120 -0.002 0.000 0.291 193 V C 0.125 176.354 176.094 0.224 0.000 1.024 193 V CA -0.515 61.904 62.300 0.199 0.000 0.861 193 V CB 1.209 33.124 31.823 0.153 0.000 0.985 193 V HN 1.228 nan 8.190 nan 0.000 0.436 194 V N 1.865 121.893 119.914 0.190 0.000 2.581 194 V HA 0.985 5.103 4.120 -0.002 0.000 0.303 194 V C -0.357 175.816 176.094 0.131 0.000 1.041 194 V CA -0.108 62.304 62.300 0.187 0.000 0.907 194 V CB 1.799 33.749 31.823 0.212 0.000 0.994 194 V HN 0.911 nan 8.190 nan 0.000 0.442 195 T N 1.811 116.454 114.554 0.148 0.000 2.821 195 T HA 0.431 4.779 4.350 -0.002 0.000 0.306 195 T C -0.118 174.659 174.700 0.128 0.000 1.313 195 T CA -0.487 61.687 62.100 0.124 0.000 1.012 195 T CB 2.075 71.033 68.868 0.150 0.000 1.298 195 T HN 0.773 nan 8.240 nan 0.000 0.502 196 N N 1.321 120.079 118.700 0.097 0.000 2.254 196 N HA 0.105 4.844 4.740 -0.002 0.000 0.190 196 N C -0.465 175.144 175.510 0.165 0.000 1.107 196 N CA 0.068 53.168 53.050 0.084 0.000 0.869 196 N CB 0.453 38.957 38.487 0.028 0.000 0.983 196 N HN 0.619 nan 8.380 nan 0.000 0.487 197 D N 0.511 121.018 120.400 0.178 0.000 2.359 197 D HA 0.067 4.706 4.640 -0.002 0.000 0.230 197 D C 0.821 177.201 176.300 0.132 0.000 1.118 197 D CA -0.005 54.083 54.000 0.146 0.000 0.844 197 D CB 1.387 42.250 40.800 0.105 0.000 1.059 197 D HN -0.110 nan 8.370 nan 0.000 0.493 198 S N 3.448 119.205 115.700 0.095 0.000 2.399 198 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 198 S C 1.468 176.023 174.600 -0.076 0.000 1.022 198 S CA 1.002 59.121 58.200 -0.135 0.000 0.983 198 S CB 0.073 63.273 63.200 0.000 0.000 0.803 198 S HN 0.487 nan 8.310 nan 0.000 0.480 199 E N 0.591 120.797 120.200 0.010 0.000 2.072 199 E HA -0.057 4.292 4.350 -0.002 0.000 0.190 199 E C 2.029 178.651 176.600 0.037 0.000 0.982 199 E CA 0.641 57.056 56.400 0.024 0.000 0.803 199 E CB -0.479 29.241 29.700 0.033 0.000 0.755 199 E HN 0.422 nan 8.360 nan 0.000 0.453 200 L N 1.057 122.314 121.223 0.058 0.000 1.970 200 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 200 L C 2.422 179.339 176.870 0.079 0.000 1.071 200 L CA 2.307 57.193 54.840 0.076 0.000 0.751 200 L CB -1.203 40.916 42.059 0.100 0.000 0.889 200 L HN 0.228 nan 8.230 nan 0.000 0.432 201 H N -0.373 118.676 119.070 -0.036 0.000 2.267 201 H HA -0.204 4.350 4.556 -0.002 0.000 0.291 201 H C 2.029 177.337 175.328 -0.033 0.000 1.094 201 H CA 2.479 58.492 56.048 -0.058 0.000 1.227 201 H CB 0.029 29.633 29.762 -0.263 0.000 1.351 201 H HN 0.409 nan 8.280 nan 0.000 0.483 202 E N 0.266 120.463 120.200 -0.006 0.000 2.204 202 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 202 E C 2.157 178.748 176.600 -0.014 0.000 0.989 202 E CA 0.767 57.151 56.400 -0.027 0.000 0.824 202 E CB -0.100 29.617 29.700 0.027 0.000 0.756 202 E HN 0.560 nan 8.360 nan 0.000 0.477 203 K N 0.712 121.121 120.400 0.015 0.000 2.116 203 K HA -0.003 4.315 4.320 -0.002 0.000 0.203 203 K C 2.199 178.854 176.600 0.090 0.000 1.052 203 K CA 0.856 57.174 56.287 0.052 0.000 0.952 203 K CB 0.062 32.590 32.500 0.046 0.000 0.729 203 K HN 0.106 nan 8.250 nan 0.000 0.446 204 M N -1.041 118.602 119.600 0.071 0.000 2.556 204 M HA 0.090 4.568 4.480 -0.002 0.000 0.245 204 M C 1.623 178.031 176.300 0.181 0.000 1.128 204 M CA 0.983 56.382 55.300 0.165 0.000 1.069 204 M CB 0.029 32.721 32.600 0.153 0.000 1.469 204 M HN -0.139 nan 8.290 nan 0.000 0.494 205 K N 1.838 122.234 120.400 -0.007 0.000 2.097 205 K HA 0.011 4.329 4.320 -0.002 0.000 0.205 205 K C 1.658 178.269 176.600 0.017 0.000 1.050 205 K CA 1.177 57.417 56.287 -0.077 0.000 0.938 205 K CB -0.013 32.368 32.500 -0.198 0.000 0.718 205 K HN 0.476 nan 8.250 nan 0.000 0.442 206 L N -0.534 120.732 121.223 0.071 0.000 2.249 206 L HA 0.026 4.365 4.340 -0.002 0.000 0.207 206 L C 2.099 179.039 176.870 0.117 0.000 1.090 206 L CA 0.279 55.163 54.840 0.073 0.000 0.802 206 L CB -0.312 41.791 42.059 0.074 0.000 0.947 206 L HN 0.119 nan 8.230 nan 0.000 0.453 207 F N 1.406 121.393 119.950 0.062 0.000 2.126 207 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 207 F C 2.817 178.676 175.800 0.099 0.000 1.096 207 F CA 1.561 59.627 58.000 0.110 0.000 1.255 207 F CB -0.012 39.087 39.000 0.164 0.000 0.997 207 F HN -0.077 nan 8.300 nan 0.000 0.479 208 R N -0.384 120.293 120.500 0.296 0.000 2.159 208 R HA -0.106 4.233 4.340 -0.002 0.000 0.237 208 R C 0.353 176.585 176.300 -0.114 0.000 1.131 208 R CA 1.560 57.784 56.100 0.207 0.000 0.982 208 R CB -0.247 30.151 30.300 0.162 0.000 0.868 208 R HN 0.142 nan 8.270 nan 0.000 0.453 209 S N 0.003 115.601 115.700 -0.171 0.000 2.317 209 S HA 0.233 4.702 4.470 -0.002 0.000 0.144 209 S C -1.058 173.413 174.600 -0.215 0.000 1.660 209 S CA -0.759 57.273 58.200 -0.280 0.000 1.273 209 S CB -0.091 63.047 63.200 -0.103 0.000 1.330 209 S HN 0.580 nan 8.310 nan 0.000 0.395 210 H N 0.448 119.418 119.070 -0.166 0.000 3.612 210 H HA -0.220 4.335 4.556 -0.002 0.000 0.212 210 H C 1.219 176.473 175.328 -0.124 0.000 1.041 210 H CA 1.313 57.260 56.048 -0.170 0.000 1.205 210 H CB -1.589 28.097 29.762 -0.126 0.000 1.159 210 H HN 1.229 nan 8.280 nan 0.000 0.323 211 G N 0.528 109.320 108.800 -0.013 0.000 2.225 211 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.267 211 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.267 211 G C 0.253 175.171 174.900 0.030 0.000 1.024 211 G CA 0.733 45.844 45.100 0.018 0.000 0.784 211 G HN 0.482 nan 8.290 nan 0.000 0.507 212 M N 0.381 120.005 119.600 0.040 0.000 2.105 212 M HA 0.690 5.169 4.480 -0.002 0.000 0.350 212 M C -0.047 176.262 176.300 0.014 0.000 1.308 212 M CA -0.611 54.705 55.300 0.028 0.000 1.108 212 M CB 0.463 33.085 32.600 0.036 0.000 1.622 212 M HN 0.084 nan 8.290 nan 0.000 0.468 213 L N 5.057 126.286 121.223 0.010 0.000 2.309 213 L HA 0.641 4.979 4.340 -0.002 0.000 0.282 213 L C 0.556 177.425 176.870 -0.002 0.000 1.036 213 L CA -0.347 54.497 54.840 0.007 0.000 0.806 213 L CB 0.876 42.944 42.059 0.014 0.000 1.220 213 L HN 0.728 nan 8.230 nan 0.000 0.429 214 K N 1.822 122.214 120.400 -0.013 0.000 2.414 214 K HA 0.668 4.987 4.320 -0.002 0.000 0.272 214 K C 0.131 176.728 176.600 -0.005 0.000 0.993 214 K CA 0.636 56.906 56.287 -0.028 0.000 0.964 214 K CB 0.207 32.677 32.500 -0.050 0.000 0.925 214 K HN 0.775 nan 8.250 nan 0.000 0.487 215 K N -0.428 119.974 120.400 0.004 0.000 2.089 215 K HA 0.544 4.863 4.320 -0.002 0.000 0.314 215 K C 2.006 178.646 176.600 0.067 0.000 0.972 215 K CA 1.254 57.562 56.287 0.036 0.000 0.664 215 K CB -0.867 31.660 32.500 0.044 0.000 3.511 215 K HN 1.054 nan 8.250 nan 0.000 1.238 216 D N -1.065 119.402 120.400 0.111 0.000 2.244 216 D HA -0.066 4.572 4.640 -0.002 0.000 0.197 216 D C 1.351 177.795 176.300 0.240 0.000 1.006 216 D CA 3.049 57.164 54.000 0.193 0.000 0.888 216 D CB -0.357 40.604 40.800 0.268 0.000 0.912 216 D HN 1.443 nan 8.370 nan 0.000 0.452 217 F N -4.192 115.701 119.950 -0.095 0.000 2.180 217 F HA -0.197 4.331 4.527 0.001 0.000 0.609 217 F C 0.862 176.368 175.800 -0.489 0.000 0.497 217 F CA 1.097 58.895 58.000 -0.336 0.000 1.655 217 F CB -0.859 37.830 39.000 -0.519 0.000 2.441 217 F HN 0.196 nan 8.300 nan 0.000 0.252 218 F N 0.652 120.764 119.950 0.269 0.000 2.653 218 F HA 0.331 4.856 4.527 -0.004 0.000 0.288 218 F C 0.874 176.718 175.800 0.074 0.000 1.121 218 F CA 0.619 58.716 58.000 0.162 0.000 1.384 218 F CB 0.125 39.200 39.000 0.125 0.000 1.115 218 F HN -0.059 nan 8.300 nan 0.000 0.599 219 E N 0.398 120.743 120.200 0.241 0.000 2.195 219 E HA 0.572 4.921 4.350 -0.002 0.000 0.271 219 E C -0.513 176.130 176.600 0.071 0.000 0.923 219 E CA -0.603 55.877 56.400 0.135 0.000 0.790 219 E CB 1.814 31.591 29.700 0.129 0.000 1.155 219 E HN 0.179 nan 8.360 nan 0.000 0.402 220 G N 1.919 110.743 108.800 0.040 0.000 2.788 220 G HA2 0.432 4.391 3.960 -0.002 0.000 0.293 220 G HA3 0.432 4.391 3.960 -0.002 0.000 0.293 220 G C -1.219 173.692 174.900 0.018 0.000 1.305 220 G CA -0.405 44.706 45.100 0.018 0.000 1.005 220 G HN 0.440 nan 8.290 nan 0.000 0.496 221 E N -1.051 119.158 120.200 0.014 0.000 2.266 221 E HA 0.606 4.955 4.350 -0.002 0.000 0.268 221 E C -1.235 175.372 176.600 0.012 0.000 0.879 221 E CA -0.596 55.813 56.400 0.014 0.000 0.762 221 E CB 2.158 31.869 29.700 0.018 0.000 1.199 221 E HN 0.269 nan 8.360 nan 0.000 0.422 222 V N 5.609 125.529 119.914 0.010 0.000 2.409 222 V HA 0.350 4.469 4.120 -0.002 0.000 0.290 222 V C 0.431 176.533 176.094 0.014 0.000 1.017 222 V CA -0.583 61.723 62.300 0.010 0.000 0.841 222 V CB 1.485 33.307 31.823 -0.000 0.000 1.003 222 V HN 0.715 nan 8.190 nan 0.000 0.426 223 K N 2.125 122.538 120.400 0.022 0.000 2.354 223 K HA 0.294 4.613 4.320 -0.002 0.000 0.194 223 K C 0.446 177.067 176.600 0.035 0.000 1.038 223 K CA 0.330 56.633 56.287 0.027 0.000 1.052 223 K CB 0.795 33.313 32.500 0.030 0.000 0.861 223 K HN 0.772 nan 8.250 nan 0.000 0.535 224 S N -0.496 115.227 115.700 0.039 0.000 2.611 224 S HA 0.385 4.853 4.470 -0.002 0.000 0.268 224 S C -0.903 173.720 174.600 0.038 0.000 1.156 224 S CA -1.069 57.165 58.200 0.057 0.000 0.817 224 S CB 0.986 64.243 63.200 0.096 0.000 1.122 224 S HN -0.048 nan 8.310 nan 0.000 0.466 225 I N 1.164 121.761 120.570 0.044 0.000 2.779 225 I HA 0.652 4.820 4.170 -0.002 0.000 0.285 225 I C 0.841 176.867 176.117 -0.151 0.000 1.134 225 I CA 1.165 62.433 61.300 -0.054 0.000 1.398 225 I CB 0.851 38.823 38.000 -0.046 0.000 1.404 225 I HN 1.072 nan 8.210 nan 0.000 0.587 226 G N 4.278 112.872 108.800 -0.344 0.000 2.692 226 G HA2 0.455 4.414 3.960 -0.002 0.000 0.291 226 G HA3 0.455 4.414 3.960 -0.002 0.000 0.291 226 G C -1.162 173.311 174.900 -0.712 0.000 1.423 226 G CA -0.466 44.335 45.100 -0.498 0.000 0.843 226 G HN 0.579 nan 8.290 nan 0.000 0.486 227 H N -0.845 117.705 119.070 -0.866 0.000 3.117 227 H HA 0.427 4.982 4.556 -0.002 0.000 0.288 227 H C -0.731 173.992 175.328 -1.009 0.000 1.604 227 H CA -0.679 54.782 56.048 -0.979 0.000 1.488 227 H CB 2.157 30.910 29.762 -1.682 0.000 1.813 227 H HN 0.463 nan 8.280 nan 0.000 0.817 228 N N 0.726 119.019 118.700 -0.678 0.000 2.696 228 N HA 0.138 4.877 4.740 -0.002 0.000 0.246 228 N C -1.167 174.269 175.510 -0.122 0.000 1.057 228 N CA -0.173 52.626 53.050 -0.418 0.000 0.867 228 N CB 0.368 38.750 38.487 -0.175 0.000 1.141 228 N HN 0.212 nan 8.380 nan 0.000 0.517 229 F N 1.520 121.491 119.950 0.036 0.000 2.735 229 F HA 0.364 4.889 4.527 -0.002 0.000 0.304 229 F C 0.911 176.780 175.800 0.115 0.000 1.119 229 F CA -0.612 57.472 58.000 0.140 0.000 1.280 229 F CB -0.208 38.976 39.000 0.306 0.000 0.994 229 F HN 0.225 nan 8.300 nan 0.000 0.520 230 R N 0.557 121.157 120.500 0.166 0.000 2.784 230 R HA 0.264 4.602 4.340 -0.002 0.000 0.266 230 R C -0.508 175.856 176.300 0.106 0.000 1.044 230 R CA -0.497 55.644 56.100 0.068 0.000 1.151 230 R CB 0.611 30.925 30.300 0.022 0.000 1.037 230 R HN 0.035 nan 8.270 nan 0.000 0.478 231 L N 2.957 124.226 121.223 0.077 0.000 2.282 231 L HA 0.197 4.535 4.340 -0.002 0.000 0.288 231 L C 0.141 177.059 176.870 0.080 0.000 1.033 231 L CA -0.209 54.700 54.840 0.114 0.000 0.807 231 L CB 1.000 43.163 42.059 0.173 0.000 1.209 231 L HN 0.670 nan 8.230 nan 0.000 0.423 232 N N 2.919 121.659 118.700 0.067 0.000 2.381 232 N HA 0.051 4.790 4.740 -0.002 0.000 0.254 232 N C -0.036 175.488 175.510 0.022 0.000 1.264 232 N CA -0.631 52.443 53.050 0.040 0.000 0.942 232 N CB 0.719 39.227 38.487 0.034 0.000 1.190 232 N HN 0.545 nan 8.380 nan 0.000 0.495 233 E N 0.636 120.840 120.200 0.007 0.000 2.153 233 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 233 E C 1.929 178.506 176.600 -0.037 0.000 0.988 233 E CA 0.899 57.292 56.400 -0.011 0.000 0.811 233 E CB -0.243 29.451 29.700 -0.011 0.000 0.746 233 E HN 0.635 nan 8.360 nan 0.000 0.466 234 I N 0.777 121.327 120.570 -0.032 0.000 2.252 234 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 234 I C 2.404 178.476 176.117 -0.075 0.000 1.102 234 I CA 1.161 62.431 61.300 -0.048 0.000 1.385 234 I CB -0.250 37.731 38.000 -0.031 0.000 1.064 234 I HN 0.042 nan 8.210 nan 0.000 0.414 235 Q N 0.103 119.869 119.800 -0.057 0.000 2.269 235 Q HA -0.061 4.278 4.340 -0.002 0.000 0.201 235 Q C 2.409 178.302 176.000 -0.179 0.000 0.946 235 Q CA 1.151 56.906 55.803 -0.079 0.000 0.877 235 Q CB 0.106 28.843 28.738 -0.001 0.000 0.963 235 Q HN 0.403 nan 8.270 nan 0.000 0.472 236 S N 1.086 116.701 115.700 -0.141 0.000 2.368 236 S HA -0.166 4.302 4.470 -0.002 0.000 0.225 236 S C 2.102 176.452 174.600 -0.417 0.000 1.030 236 S CA 1.042 59.091 58.200 -0.251 0.000 0.999 236 S CB -0.275 62.913 63.200 -0.021 0.000 0.844 236 S HN 0.496 nan 8.310 nan 0.000 0.459 237 A N 1.532 124.205 122.820 -0.245 0.000 1.908 237 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 237 A C 2.119 179.529 177.584 -0.289 0.000 1.181 237 A CA 1.432 53.334 52.037 -0.225 0.000 0.627 237 A CB -0.731 18.187 19.000 -0.137 0.000 0.818 237 A HN 0.408 nan 8.150 nan 0.000 0.445 238 L N 0.156 121.205 121.223 -0.289 0.000 2.046 238 L HA -0.005 4.334 4.340 -0.002 0.000 0.208 238 L C 2.382 178.996 176.870 -0.426 0.000 1.077 238 L CA 2.276 56.948 54.840 -0.281 0.000 0.747 238 L CB -1.310 40.625 42.059 -0.206 0.000 0.896 238 L HN 0.307 nan 8.230 nan 0.000 0.432 239 G N -0.157 108.208 108.800 -0.724 0.000 2.459 239 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.217 239 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.217 239 G C 1.537 175.835 174.900 -1.002 0.000 1.183 239 G CA 0.882 45.239 45.100 -1.238 0.000 0.776 239 G HN 0.323 nan 8.290 nan 0.000 0.552 240 L N 1.137 121.820 121.223 -0.900 0.000 1.978 240 L HA -0.143 4.196 4.340 -0.002 0.000 0.218 240 L C 3.089 179.807 176.870 -0.252 0.000 1.075 240 L CA 2.324 56.949 54.840 -0.359 0.000 0.767 240 L CB -1.356 40.571 42.059 -0.221 0.000 0.890 240 L HN 0.369 nan 8.230 nan 0.000 0.434 241 S N -1.429 114.118 115.700 -0.255 0.000 2.370 241 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 241 S C 1.864 176.363 174.600 -0.167 0.000 1.033 241 S CA 1.198 59.291 58.200 -0.178 0.000 1.011 241 S CB 0.034 63.137 63.200 -0.161 0.000 0.852 241 S HN 0.459 nan 8.310 nan 0.000 0.457 242 Q N 0.047 119.721 119.800 -0.211 0.000 2.083 242 Q HA -0.043 4.296 4.340 -0.002 0.000 0.198 242 Q C 2.263 178.166 176.000 -0.161 0.000 0.969 242 Q CA 1.003 56.708 55.803 -0.162 0.000 0.838 242 Q CB -0.573 28.064 28.738 -0.169 0.000 0.900 242 Q HN 0.508 nan 8.270 nan 0.000 0.436 243 L N 1.880 122.976 121.223 -0.212 0.000 2.013 243 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 243 L C 1.994 178.746 176.870 -0.196 0.000 1.073 243 L CA 1.880 56.568 54.840 -0.254 0.000 0.753 243 L CB -0.411 41.530 42.059 -0.198 0.000 0.890 243 L HN 0.057 nan 8.230 nan 0.000 0.432 244 K N -0.125 120.206 120.400 -0.116 0.000 2.286 244 K HA -0.209 4.110 4.320 -0.002 0.000 0.203 244 K C 1.248 177.832 176.600 -0.027 0.000 1.045 244 K CA 1.697 57.951 56.287 -0.055 0.000 0.935 244 K CB -0.214 32.253 32.500 -0.055 0.000 0.737 244 K HN 0.563 nan 8.250 nan 0.000 0.460 245 K N -1.208 119.173 120.400 -0.032 0.000 2.414 245 K HA 0.335 4.653 4.320 -0.002 0.000 0.204 245 K C 1.487 178.155 176.600 0.112 0.000 1.026 245 K CA 0.263 56.576 56.287 0.043 0.000 1.108 245 K CB 0.821 33.327 32.500 0.010 0.000 0.855 245 K HN -0.100 nan 8.250 nan 0.000 0.517 246 A N 2.834 125.666 122.820 0.020 0.000 1.940 246 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 246 A C -0.446 177.227 177.584 0.149 0.000 1.176 246 A CA 1.018 53.070 52.037 0.024 0.000 0.631 246 A CB -1.152 17.732 19.000 -0.194 0.000 0.814 246 A HN 0.321 nan 8.150 nan 0.000 0.446 247 P HA -0.087 nan 4.420 nan 0.000 0.219 247 P C 1.408 178.819 177.300 0.185 0.000 1.150 247 P CA 0.724 63.952 63.100 0.212 0.000 0.814 247 P CB -0.129 31.701 31.700 0.218 0.000 0.787 248 F N 0.394 120.380 119.950 0.060 0.000 2.146 248 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 248 F C 1.853 177.677 175.800 0.041 0.000 1.096 248 F CA 1.347 59.371 58.000 0.042 0.000 1.275 248 F CB -0.771 38.243 39.000 0.025 0.000 1.008 248 F HN -0.283 nan 8.300 nan 0.000 0.480 249 L N -0.208 121.077 121.223 0.102 0.000 2.056 249 L HA -0.209 4.130 4.340 -0.002 0.000 0.207 249 L C 2.668 179.508 176.870 -0.052 0.000 1.078 249 L CA 1.531 56.365 54.840 -0.010 0.000 0.749 249 L CB -0.642 41.488 42.059 0.117 0.000 0.901 249 L HN 0.286 nan 8.230 nan 0.000 0.433 250 M N -0.494 119.120 119.600 0.024 0.000 2.213 250 M HA -0.249 4.230 4.480 -0.002 0.000 0.263 250 M C 2.258 178.561 176.300 0.004 0.000 1.062 250 M CA 1.645 56.976 55.300 0.052 0.000 1.105 250 M CB 0.083 32.753 32.600 0.116 0.000 1.385 250 M HN 0.184 nan 8.290 nan 0.000 0.417 251 Q N 0.428 120.192 119.800 -0.060 0.000 2.137 251 Q HA -0.108 4.231 4.340 -0.002 0.000 0.198 251 Q C 1.663 177.563 176.000 -0.167 0.000 0.960 251 Q CA 1.458 57.209 55.803 -0.087 0.000 0.847 251 Q CB 0.001 28.691 28.738 -0.079 0.000 0.915 251 Q HN 0.227 nan 8.270 nan 0.000 0.448 252 K N 0.312 120.531 120.400 -0.302 0.000 2.147 252 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 252 K C 2.030 178.528 176.600 -0.169 0.000 1.049 252 K CA 1.188 57.300 56.287 -0.290 0.000 0.936 252 K CB -0.150 32.112 32.500 -0.397 0.000 0.722 252 K HN 0.299 nan 8.250 nan 0.000 0.446 253 R N 0.458 120.895 120.500 -0.105 0.000 2.093 253 R HA -0.087 4.252 4.340 -0.002 0.000 0.224 253 R C 2.206 178.478 176.300 -0.047 0.000 1.101 253 R CA 1.019 57.087 56.100 -0.055 0.000 0.979 253 R CB -0.134 30.176 30.300 0.017 0.000 0.877 253 R HN 0.156 nan 8.270 nan 0.000 0.441 254 E N 1.611 121.802 120.200 -0.014 0.000 2.110 254 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 254 E C 1.452 178.029 176.600 -0.039 0.000 0.988 254 E CA 1.569 57.981 56.400 0.020 0.000 0.804 254 E CB 0.062 29.814 29.700 0.087 0.000 0.745 254 E HN 0.321 nan 8.360 nan 0.000 0.458 255 E N -0.155 120.000 120.200 -0.075 0.000 2.072 255 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 255 E C 2.080 178.579 176.600 -0.167 0.000 0.985 255 E CA 0.976 57.313 56.400 -0.105 0.000 0.801 255 E CB -0.253 29.374 29.700 -0.120 0.000 0.750 255 E HN 0.410 nan 8.360 nan 0.000 0.452 256 A N 1.643 124.342 122.820 -0.202 0.000 1.883 256 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 256 A C 2.429 179.844 177.584 -0.281 0.000 1.186 256 A CA 1.905 53.759 52.037 -0.305 0.000 0.624 256 A CB -0.831 18.000 19.000 -0.281 0.000 0.822 256 A HN 0.309 nan 8.150 nan 0.000 0.444 257 A N -0.381 122.340 122.820 -0.165 0.000 1.892 257 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 257 A C 2.199 179.716 177.584 -0.112 0.000 1.188 257 A CA 1.720 53.658 52.037 -0.165 0.000 0.631 257 A CB -0.682 17.904 19.000 -0.691 0.000 0.822 257 A HN 0.491 nan 8.150 nan 0.000 0.447 258 L N -0.862 120.299 121.223 -0.103 0.000 2.093 258 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 258 L C 2.803 179.632 176.870 -0.069 0.000 1.085 258 L CA 1.691 56.533 54.840 0.005 0.000 0.755 258 L CB -0.744 41.334 42.059 0.032 0.000 0.904 258 L HN 0.368 nan 8.230 nan 0.000 0.435 259 T N -1.416 113.022 114.554 -0.193 0.000 2.708 259 T HA -0.216 4.133 4.350 -0.002 0.000 0.266 259 T C 1.706 176.183 174.700 -0.371 0.000 1.037 259 T CA 1.426 63.352 62.100 -0.291 0.000 1.146 259 T CB -0.352 68.269 68.868 -0.412 0.000 0.865 259 T HN 0.156 nan 8.240 nan 0.000 0.435 260 Y N 2.067 122.083 120.300 -0.473 0.000 2.097 260 Y HA -0.167 4.382 4.550 -0.002 0.000 0.282 260 Y C 2.514 178.148 175.900 -0.443 0.000 1.152 260 Y CA 1.041 58.686 58.100 -0.759 0.000 1.136 260 Y CB -0.814 37.058 38.460 -0.980 0.000 0.975 260 Y HN 0.182 nan 8.280 nan 0.000 0.498 261 D N -0.391 120.082 120.400 0.121 0.000 2.126 261 D HA -0.223 4.416 4.640 -0.002 0.000 0.190 261 D C 2.317 178.696 176.300 0.132 0.000 1.001 261 D CA 1.539 55.682 54.000 0.238 0.000 0.841 261 D CB -0.503 40.456 40.800 0.266 0.000 0.949 261 D HN 0.211 nan 8.370 nan 0.000 0.446 262 R N 0.196 120.718 120.500 0.036 0.000 2.115 262 R HA -0.155 4.184 4.340 -0.002 0.000 0.239 262 R C 2.518 178.826 176.300 0.013 0.000 1.133 262 R CA 1.396 57.503 56.100 0.013 0.000 0.935 262 R CB -0.490 29.788 30.300 -0.036 0.000 0.853 262 R HN 0.196 nan 8.270 nan 0.000 0.433 263 I N -0.126 120.399 120.570 -0.076 0.000 2.614 263 I HA -0.212 3.957 4.170 -0.002 0.000 0.258 263 I C 1.255 177.483 176.117 0.186 0.000 1.189 263 I CA 0.648 61.913 61.300 -0.059 0.000 1.462 263 I CB -0.007 37.799 38.000 -0.324 0.000 1.092 263 I HN 0.158 nan 8.210 nan 0.000 0.442 264 F N 0.843 120.837 119.950 0.074 0.000 2.749 264 F HA 0.170 4.696 4.527 -0.002 0.000 0.300 264 F C 1.315 177.108 175.800 -0.011 0.000 1.103 264 F CA -0.508 57.534 58.000 0.070 0.000 1.342 264 F CB -0.643 38.487 39.000 0.217 0.000 1.098 264 F HN -0.154 nan 8.300 nan 0.000 0.586 265 K N 1.918 122.437 120.400 0.199 0.000 2.466 265 K HA -0.092 4.226 4.320 -0.002 0.000 0.278 265 K C 0.341 176.962 176.600 0.035 0.000 1.048 265 K CA 0.723 57.072 56.287 0.103 0.000 1.088 265 K CB -0.448 32.104 32.500 0.086 0.000 0.884 265 K HN 0.171 nan 8.250 nan 0.000 0.478 266 D N 1.500 121.895 120.400 -0.007 0.000 3.076 266 D HA -0.239 4.400 4.640 -0.002 0.000 0.218 266 D C -0.581 175.651 176.300 -0.115 0.000 1.156 266 D CA 1.041 55.013 54.000 -0.047 0.000 0.921 266 D CB -1.349 39.437 40.800 -0.023 0.000 1.113 266 D HN 0.914 nan 8.370 nan 0.000 0.418 267 N N 0.674 119.258 118.700 -0.193 0.000 2.492 267 N HA 0.085 4.824 4.740 -0.002 0.000 0.260 267 N C -1.488 173.776 175.510 -0.410 0.000 1.215 267 N CA -0.653 52.199 53.050 -0.330 0.000 0.923 267 N CB 1.328 39.534 38.487 -0.468 0.000 1.092 267 N HN -0.026 nan 8.380 nan 0.000 0.448 268 P HA -0.033 nan 4.420 nan 0.000 0.242 268 P C 0.140 177.270 177.300 -0.283 0.000 1.197 268 P CA 0.819 63.645 63.100 -0.456 0.000 0.765 268 P CB -0.041 31.320 31.700 -0.566 0.000 0.936 269 Y N 0.188 120.390 120.300 -0.164 0.000 2.500 269 Y HA 0.255 4.804 4.550 -0.002 0.000 0.284 269 Y C 1.260 176.888 175.900 -0.453 0.000 1.118 269 Y CA -0.132 57.863 58.100 -0.175 0.000 1.241 269 Y CB -0.135 37.954 38.460 -0.618 0.000 1.171 269 Y HN -0.125 nan 8.280 nan 0.000 0.540 270 F N -3.505 116.112 119.950 -0.556 0.000 2.719 270 F HA 0.655 5.181 4.527 -0.002 0.000 0.309 270 F C -1.090 174.429 175.800 -0.468 0.000 1.138 270 F CA -1.828 55.757 58.000 -0.692 0.000 0.943 270 F CB 0.914 39.502 39.000 -0.687 0.000 1.304 270 F HN -0.417 nan 8.300 nan 0.000 0.445 271 T N 3.543 118.047 114.554 -0.084 0.000 2.801 271 T HA 0.451 4.800 4.350 -0.002 0.000 0.306 271 T C -2.803 171.958 174.700 0.102 0.000 1.020 271 T CA -1.256 60.840 62.100 -0.006 0.000 0.948 271 T CB 0.982 69.850 68.868 -0.001 0.000 0.962 271 T HN 0.395 nan 8.240 nan 0.000 0.465 272 P HA 0.237 nan 4.420 nan 0.000 0.275 272 P C 0.526 177.847 177.300 0.035 0.000 1.227 272 P CA -0.452 62.718 63.100 0.116 0.000 0.781 272 P CB 1.241 33.137 31.700 0.327 0.000 0.906 273 L N 1.086 122.275 121.223 -0.057 0.000 2.341 273 L HA -0.074 4.264 4.340 -0.002 0.000 0.214 273 L C 2.481 179.369 176.870 0.029 0.000 1.115 273 L CA 0.786 55.634 54.840 0.013 0.000 0.820 273 L CB -0.949 41.145 42.059 0.058 0.000 0.944 273 L HN 0.529 nan 8.230 nan 0.000 0.452 274 H N 1.583 120.582 119.070 -0.120 0.000 2.319 274 H HA -0.124 4.430 4.556 -0.002 0.000 0.299 274 H C -0.754 174.607 175.328 0.056 0.000 1.092 274 H CA 1.965 58.001 56.048 -0.019 0.000 1.302 274 H CB -0.827 28.956 29.762 0.035 0.000 1.373 274 H HN 0.093 nan 8.280 nan 0.000 0.497 275 P HA -0.071 nan 4.420 nan 0.000 0.228 275 P C 0.763 178.052 177.300 -0.019 0.000 1.151 275 P CA 1.034 64.151 63.100 0.028 0.000 0.770 275 P CB 0.014 31.774 31.700 0.100 0.000 0.786 276 L N -1.994 119.220 121.223 -0.014 0.000 2.592 276 L HA 0.109 4.448 4.340 -0.002 0.000 0.227 276 L C 0.930 177.790 176.870 -0.017 0.000 1.127 276 L CA -0.254 54.587 54.840 0.000 0.000 0.884 276 L CB -0.362 41.716 42.059 0.031 0.000 1.065 276 L HN -0.032 nan 8.230 nan 0.000 0.457 277 L N 0.838 122.018 121.223 -0.071 0.000 2.485 277 L HA -0.051 4.288 4.340 -0.002 0.000 0.275 277 L C 1.309 178.158 176.870 -0.035 0.000 1.207 277 L CA 0.169 54.974 54.840 -0.059 0.000 0.855 277 L CB 0.616 42.592 42.059 -0.139 0.000 1.114 277 L HN -0.008 nan 8.230 nan 0.000 0.485 278 K N 1.174 121.574 120.400 -0.001 0.000 2.335 278 K HA 0.164 4.482 4.320 -0.002 0.000 0.195 278 K C -0.176 176.422 176.600 -0.002 0.000 1.058 278 K CA 0.591 56.875 56.287 -0.005 0.000 0.988 278 K CB 0.426 32.925 32.500 -0.002 0.000 0.880 278 K HN 0.636 nan 8.250 nan 0.000 0.513 279 D N -0.207 120.208 120.400 0.026 0.000 2.414 279 D HA 0.261 4.900 4.640 -0.002 0.000 0.241 279 D C -1.035 175.303 176.300 0.062 0.000 1.008 279 D CA -0.642 53.383 54.000 0.042 0.000 1.001 279 D CB 1.321 42.164 40.800 0.072 0.000 1.277 279 D HN -0.163 nan 8.370 nan 0.000 0.538 280 K N 0.528 120.975 120.400 0.078 0.000 2.448 280 K HA 0.254 4.572 4.320 -0.002 0.000 0.278 280 K C -0.476 176.207 176.600 0.139 0.000 1.009 280 K CA 0.221 56.569 56.287 0.102 0.000 0.995 280 K CB 0.790 33.349 32.500 0.099 0.000 0.917 280 K HN 0.175 nan 8.250 nan 0.000 0.481 281 S N 0.853 116.647 115.700 0.156 0.000 2.536 281 S HA 0.114 4.583 4.470 -0.002 0.000 0.298 281 S C 1.193 175.911 174.600 0.198 0.000 1.083 281 S CA -0.511 57.800 58.200 0.185 0.000 0.995 281 S CB 1.529 64.841 63.200 0.188 0.000 1.058 281 S HN 0.651 nan 8.310 nan 0.000 0.488 282 S N 3.651 119.478 115.700 0.213 0.000 2.420 282 S HA -0.185 4.283 4.470 -0.002 0.000 0.237 282 S C 0.675 175.393 174.600 0.197 0.000 1.023 282 S CA 1.781 60.108 58.200 0.212 0.000 0.991 282 S CB -1.206 62.136 63.200 0.237 0.000 0.792 282 S HN 1.028 nan 8.310 nan 0.000 0.488 283 N N 0.087 118.909 118.700 0.203 0.000 2.735 283 N HA -0.255 4.484 4.740 -0.002 0.000 0.248 283 N C 0.454 176.064 175.510 0.168 0.000 1.083 283 N CA 0.756 53.916 53.050 0.183 0.000 0.703 283 N CB -1.620 36.965 38.487 0.164 0.000 1.005 283 N HN 0.688 nan 8.380 nan 0.000 0.550 284 H N 0.210 119.315 119.070 0.058 0.000 2.289 284 H HA 0.033 4.588 4.556 -0.002 0.000 0.296 284 H C 0.523 175.831 175.328 -0.033 0.000 1.091 284 H CA 1.982 58.023 56.048 -0.011 0.000 1.274 284 H CB 0.208 29.908 29.762 -0.103 0.000 1.364 284 H HN 0.378 nan 8.280 nan 0.000 0.490 285 L N -0.710 120.366 121.223 -0.246 0.000 2.322 285 L HA 0.212 4.550 4.340 -0.002 0.000 0.269 285 L C -0.985 175.877 176.870 -0.013 0.000 1.012 285 L CA -1.136 53.560 54.840 -0.240 0.000 0.815 285 L CB 1.778 43.602 42.059 -0.391 0.000 1.295 285 L HN 0.128 nan 8.230 nan 0.000 0.438 286 Y N 3.079 123.324 120.300 -0.090 0.000 2.842 286 Y HA 0.419 4.968 4.550 -0.002 0.000 0.334 286 Y C -2.474 173.378 175.900 -0.080 0.000 1.019 286 Y CA -2.205 55.849 58.100 -0.076 0.000 1.258 286 Y CB 0.996 39.359 38.460 -0.161 0.000 1.106 286 Y HN 0.292 nan 8.280 nan 0.000 0.545 287 P HA 0.319 nan 4.420 nan 0.000 0.284 287 P C -0.779 176.394 177.300 -0.213 0.000 1.253 287 P CA -0.202 62.831 63.100 -0.111 0.000 0.800 287 P CB 1.326 33.080 31.700 0.090 0.000 0.961 288 I N -0.484 119.976 120.570 -0.183 0.000 2.569 288 I HA 0.553 4.722 4.170 -0.002 0.000 0.296 288 I C -1.160 174.824 176.117 -0.222 0.000 1.028 288 I CA -1.232 59.941 61.300 -0.212 0.000 1.082 288 I CB 1.939 39.639 38.000 -0.500 0.000 1.264 288 I HN 0.042 nan 8.210 nan 0.000 0.429 289 L N 6.141 127.282 121.223 -0.137 0.000 2.294 289 L HA 0.489 4.828 4.340 -0.002 0.000 0.283 289 L C 0.022 176.851 176.870 -0.068 0.000 1.015 289 L CA -0.556 54.201 54.840 -0.139 0.000 0.831 289 L CB 1.585 43.586 42.059 -0.096 0.000 1.217 289 L HN 0.679 nan 8.230 nan 0.000 0.420 290 M N 1.900 121.491 119.600 -0.014 0.000 2.250 290 M HA 0.087 4.566 4.480 -0.002 0.000 0.325 290 M C 0.182 176.613 176.300 0.218 0.000 1.084 290 M CA 0.177 55.544 55.300 0.112 0.000 1.161 290 M CB 0.179 32.957 32.600 0.297 0.000 1.481 290 M HN 0.450 nan 8.290 nan 0.000 0.449 291 H N 0.962 120.236 119.070 0.340 0.000 2.690 291 H HA 0.000 4.555 4.556 -0.002 0.000 0.365 291 H C 0.866 176.169 175.328 -0.041 0.000 1.142 291 H CA -0.431 55.713 56.048 0.161 0.000 1.417 291 H CB 0.807 30.634 29.762 0.108 0.000 1.446 291 H HN 0.629 nan 8.280 nan 0.000 0.599 292 Q N 2.326 121.927 119.800 -0.331 0.000 2.156 292 Q HA -0.277 4.062 4.340 -0.002 0.000 0.211 292 Q C 1.974 177.578 176.000 -0.659 0.000 0.995 292 Q CA 2.173 57.324 55.803 -1.086 0.000 0.877 292 Q CB -0.105 28.229 28.738 -0.673 0.000 0.920 292 Q HN 0.701 nan 8.270 nan 0.000 0.416 293 K N -0.810 119.369 120.400 -0.369 0.000 2.228 293 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 293 K C 1.509 177.911 176.600 -0.331 0.000 1.045 293 K CA 1.602 57.665 56.287 -0.373 0.000 0.931 293 K CB -0.402 31.811 32.500 -0.479 0.000 0.727 293 K HN 0.144 nan 8.250 nan 0.000 0.458 294 F N 0.381 120.373 119.950 0.070 0.000 2.776 294 F HA 0.267 4.793 4.527 -0.002 0.000 0.300 294 F C 1.717 177.642 175.800 0.209 0.000 1.116 294 F CA -0.451 57.634 58.000 0.140 0.000 1.375 294 F CB -0.281 38.853 39.000 0.224 0.000 1.109 294 F HN -0.120 nan 8.300 nan 0.000 0.585 295 F N 0.529 120.534 119.950 0.091 0.000 2.115 295 F HA -0.308 4.218 4.527 -0.002 0.000 0.300 295 F C 2.582 178.335 175.800 -0.077 0.000 1.092 295 F CA 1.371 59.362 58.000 -0.015 0.000 1.245 295 F CB -0.803 38.158 39.000 -0.064 0.000 0.995 295 F HN 0.025 nan 8.300 nan 0.000 0.481 296 T N -4.108 110.528 114.554 0.137 0.000 3.148 296 T HA -0.037 4.312 4.350 -0.002 0.000 0.253 296 T C 1.154 175.880 174.700 0.042 0.000 1.134 296 T CA 0.415 62.541 62.100 0.044 0.000 1.051 296 T CB -0.811 68.075 68.868 0.031 0.000 0.959 296 T HN 0.290 nan 8.240 nan 0.000 0.525 297 C N 0.458 119.793 119.300 0.057 0.000 2.926 297 C HA 0.377 4.835 4.460 -0.002 0.000 0.272 297 C C 2.497 177.421 174.990 -0.110 0.000 1.249 297 C CA -0.698 58.315 59.018 -0.009 0.000 1.691 297 C CB -0.324 27.374 27.740 -0.070 0.000 1.983 297 C HN 0.442 nan 8.230 nan 0.000 0.615 298 K N 2.645 122.992 120.400 -0.088 0.000 1.998 298 K HA -0.250 4.069 4.320 -0.002 0.000 0.228 298 K C 1.789 178.286 176.600 -0.171 0.000 1.053 298 K CA 2.011 58.205 56.287 -0.155 0.000 0.988 298 K CB -0.551 31.839 32.500 -0.182 0.000 0.735 298 K HN 0.496 nan 8.250 nan 0.000 0.448 299 K N 0.887 121.211 120.400 -0.127 0.000 2.089 299 K HA -0.148 4.171 4.320 -0.002 0.000 0.210 299 K C 2.295 178.843 176.600 -0.088 0.000 1.048 299 K CA 1.680 57.903 56.287 -0.106 0.000 0.926 299 K CB -0.685 31.772 32.500 -0.071 0.000 0.714 299 K HN 0.181 nan 8.250 nan 0.000 0.448 300 L N 0.408 121.601 121.223 -0.050 0.000 2.093 300 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 300 L C 2.267 179.128 176.870 -0.015 0.000 1.085 300 L CA 0.691 55.555 54.840 0.039 0.000 0.755 300 L CB -0.595 41.580 42.059 0.193 0.000 0.904 300 L HN 0.107 nan 8.230 nan 0.000 0.435 301 I N 0.177 120.576 120.570 -0.284 0.000 2.179 301 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 301 I C 2.541 178.489 176.117 -0.282 0.000 1.088 301 I CA 1.768 62.771 61.300 -0.495 0.000 1.357 301 I CB -0.929 36.643 38.000 -0.714 0.000 1.051 301 I HN 0.275 nan 8.210 nan 0.000 0.409 302 L N 0.363 121.462 121.223 -0.205 0.000 1.994 302 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 302 L C 2.557 179.390 176.870 -0.062 0.000 1.071 302 L CA 1.452 56.216 54.840 -0.126 0.000 0.745 302 L CB -0.660 41.305 42.059 -0.157 0.000 0.892 302 L HN 0.231 nan 8.230 nan 0.000 0.431 303 E N -0.469 119.677 120.200 -0.090 0.000 2.118 303 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 303 E C 2.324 178.945 176.600 0.035 0.000 0.992 303 E CA 1.524 57.895 56.400 -0.049 0.000 0.804 303 E CB -0.127 29.549 29.700 -0.039 0.000 0.741 303 E HN 0.313 nan 8.360 nan 0.000 0.458 304 S N 0.271 115.989 115.700 0.032 0.000 2.402 304 S HA -0.094 4.375 4.470 -0.002 0.000 0.229 304 S C 1.933 176.557 174.600 0.040 0.000 1.021 304 S CA 0.633 58.865 58.200 0.052 0.000 0.974 304 S CB -0.091 63.177 63.200 0.113 0.000 0.800 304 S HN 0.156 nan 8.310 nan 0.000 0.484 305 L N 0.257 121.492 121.223 0.020 0.000 2.027 305 L HA -0.065 4.273 4.340 -0.002 0.000 0.206 305 L C 2.564 179.497 176.870 0.104 0.000 1.074 305 L CA 1.689 56.555 54.840 0.043 0.000 0.745 305 L CB -0.771 41.296 42.059 0.013 0.000 0.898 305 L HN 0.342 nan 8.230 nan 0.000 0.433 306 H N -0.102 118.969 119.070 0.001 0.000 2.319 306 H HA -0.242 4.312 4.556 -0.002 0.000 0.297 306 H C 2.143 177.487 175.328 0.026 0.000 1.097 306 H CA 1.887 57.948 56.048 0.022 0.000 1.285 306 H CB -0.151 29.618 29.762 0.012 0.000 1.368 306 H HN 0.106 nan 8.280 nan 0.000 0.495 307 K N 1.210 121.693 120.400 0.138 0.000 2.280 307 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 307 K C 1.488 178.123 176.600 0.059 0.000 1.047 307 K CA 1.200 57.535 56.287 0.079 0.000 0.942 307 K CB 0.104 32.639 32.500 0.059 0.000 0.739 307 K HN 0.205 nan 8.250 nan 0.000 0.457 308 R N -1.081 119.457 120.500 0.063 0.000 2.317 308 R HA 0.189 4.528 4.340 -0.002 0.000 0.208 308 R C 0.689 177.036 176.300 0.078 0.000 0.914 308 R CA 0.537 56.676 56.100 0.065 0.000 1.060 308 R CB 0.374 30.716 30.300 0.071 0.000 1.015 308 R HN 0.427 nan 8.270 nan 0.000 0.498 309 G N 1.265 110.098 108.800 0.054 0.000 2.157 309 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.239 309 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.239 309 G C 0.084 175.039 174.900 0.091 0.000 0.982 309 G CA -0.456 44.670 45.100 0.043 0.000 0.650 309 G HN 0.231 nan 8.290 nan 0.000 0.527 310 I N 1.944 122.547 120.570 0.054 0.000 2.310 310 I HA 0.326 4.494 4.170 -0.002 0.000 0.287 310 I C 0.764 176.785 176.117 -0.160 0.000 1.073 310 I CA -0.633 60.701 61.300 0.057 0.000 1.216 310 I CB 0.912 38.958 38.000 0.076 0.000 1.415 310 I HN -0.020 nan 8.210 nan 0.000 0.480 311 L N 6.664 127.763 121.223 -0.208 0.000 2.391 311 L HA 0.400 4.739 4.340 -0.002 0.000 0.249 311 L C 0.991 177.816 176.870 -0.074 0.000 1.308 311 L CA -0.321 54.212 54.840 -0.511 0.000 1.209 311 L CB -0.445 41.457 42.059 -0.261 0.000 1.401 311 L HN 0.614 nan 8.230 nan 0.000 0.416 312 A N 1.978 124.803 122.820 0.008 0.000 2.407 312 A HA 0.438 4.756 4.320 -0.002 0.000 0.248 312 A C 0.188 177.828 177.584 0.094 0.000 1.082 312 A CA -0.082 52.002 52.037 0.078 0.000 0.785 312 A CB 0.738 19.760 19.000 0.036 0.000 1.020 312 A HN 0.572 nan 8.150 nan 0.000 0.489 313 Q N -0.262 119.482 119.800 -0.093 0.000 2.814 313 Q HA 0.695 5.033 4.340 -0.002 0.000 0.283 313 Q C -1.385 174.401 176.000 -0.356 0.000 1.071 313 Q CA -0.631 55.007 55.803 -0.276 0.000 0.849 313 Q CB 2.087 30.470 28.738 -0.592 0.000 1.437 313 Q HN 0.524 nan 8.270 nan 0.000 0.492 314 V N 1.174 120.785 119.914 -0.504 0.000 2.525 314 V HA 0.341 4.460 4.120 -0.002 0.000 0.299 314 V C -1.532 174.226 176.094 -0.559 0.000 1.034 314 V CA -0.649 61.430 62.300 -0.369 0.000 0.863 314 V CB 1.525 33.244 31.823 -0.174 0.000 0.999 314 V HN 0.657 nan 8.190 nan 0.000 0.423 315 H N 4.509 123.452 119.070 -0.212 0.000 2.800 315 H HA 0.730 5.285 4.556 -0.002 0.000 0.322 315 H C -1.401 173.962 175.328 0.058 0.000 0.979 315 H CA -0.340 55.397 56.048 -0.518 0.000 1.277 315 H CB 1.209 30.439 29.762 -0.888 0.000 1.484 315 H HN 0.598 nan 8.280 nan 0.000 0.512 316 Y N 0.254 120.797 120.300 0.406 0.000 2.609 316 Y HA 0.221 4.770 4.550 -0.002 0.000 0.342 316 Y C -0.102 175.705 175.900 -0.155 0.000 1.058 316 Y CA -1.558 56.645 58.100 0.172 0.000 1.055 316 Y CB 1.403 39.962 38.460 0.165 0.000 1.292 316 Y HN 0.423 nan 8.280 nan 0.000 0.476 317 K N 3.240 123.462 120.400 -0.296 0.000 2.472 317 K HA 0.178 4.497 4.320 -0.002 0.000 0.280 317 K C -2.836 173.258 176.600 -0.844 0.000 1.028 317 K CA -0.900 54.729 56.287 -1.096 0.000 1.045 317 K CB 0.216 32.210 32.500 -0.843 0.000 0.902 317 K HN 0.161 nan 8.250 nan 0.000 0.478 318 P HA -0.052 nan 4.420 nan 0.000 0.262 318 P C 0.364 176.995 177.300 -1.114 0.000 1.182 318 P CA 0.228 62.757 63.100 -0.951 0.000 0.761 318 P CB 0.409 31.409 31.700 -1.167 0.000 0.795 319 I N 2.891 122.904 120.570 -0.928 0.000 2.264 319 I HA -0.299 3.869 4.170 -0.002 0.000 0.248 319 I C 1.919 177.517 176.117 -0.865 0.000 1.111 319 I CA 1.657 62.474 61.300 -0.806 0.000 1.382 319 I CB -0.590 36.996 38.000 -0.690 0.000 1.060 319 I HN 0.499 nan 8.210 nan 0.000 0.418 320 Y N 0.230 120.016 120.300 -0.856 0.000 2.574 320 Y HA -0.095 4.454 4.550 -0.002 0.000 0.294 320 Y C 2.227 178.025 175.900 -0.170 0.000 1.142 320 Y CA 0.393 58.224 58.100 -0.448 0.000 1.314 320 Y CB -1.025 37.160 38.460 -0.458 0.000 0.991 320 Y HN 0.179 nan 8.280 nan 0.000 0.555 321 Q N -0.173 119.281 119.800 -0.576 0.000 2.311 321 Q HA -0.058 4.281 4.340 -0.002 0.000 0.203 321 Q C -0.259 175.615 176.000 -0.210 0.000 0.954 321 Q CA 0.258 55.835 55.803 -0.376 0.000 0.885 321 Q CB -0.084 28.278 28.738 -0.627 0.000 0.963 321 Q HN 0.496 nan 8.270 nan 0.000 0.471 322 Y N 1.257 121.516 120.300 -0.069 0.000 2.457 322 Y HA -0.115 4.433 4.550 -0.002 0.000 0.341 322 Y C 1.724 177.693 175.900 0.115 0.000 1.240 322 Y CA 0.323 58.447 58.100 0.039 0.000 1.437 322 Y CB 0.328 38.851 38.460 0.106 0.000 1.328 322 Y HN 0.038 nan 8.280 nan 0.000 0.588 323 Q N 1.182 121.137 119.800 0.257 0.000 2.096 323 Q HA -0.239 4.100 4.340 -0.002 0.000 0.208 323 Q C 2.199 178.260 176.000 0.102 0.000 0.993 323 Q CA 1.770 57.657 55.803 0.140 0.000 0.862 323 Q CB -0.205 28.585 28.738 0.088 0.000 0.915 323 Q HN 0.826 nan 8.270 nan 0.000 0.416 324 L N -0.382 120.893 121.223 0.086 0.000 2.042 324 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 324 L C 1.934 178.705 176.870 -0.165 0.000 1.076 324 L CA 1.660 56.441 54.840 -0.098 0.000 0.749 324 L CB -0.244 41.686 42.059 -0.215 0.000 0.893 324 L HN 0.323 nan 8.230 nan 0.000 0.432 325 Y N -0.870 119.519 120.300 0.149 0.000 2.337 325 Y HA -0.140 4.409 4.550 -0.002 0.000 0.293 325 Y C 2.755 178.786 175.900 0.219 0.000 1.123 325 Y CA 0.573 58.835 58.100 0.270 0.000 1.201 325 Y CB -0.143 38.547 38.460 0.383 0.000 1.011 325 Y HN 0.199 nan 8.280 nan 0.000 0.545 326 Q N 0.177 120.138 119.800 0.268 0.000 2.297 326 Q HA -0.132 4.206 4.340 -0.002 0.000 0.204 326 Q C 1.827 177.870 176.000 0.072 0.000 0.962 326 Q CA 1.006 56.914 55.803 0.175 0.000 0.879 326 Q CB -0.072 28.752 28.738 0.142 0.000 0.947 326 Q HN 0.595 nan 8.270 nan 0.000 0.462 327 Q N -0.315 119.487 119.800 0.003 0.000 2.123 327 Q HA 0.048 4.386 4.340 -0.002 0.000 0.196 327 Q C 2.225 178.132 176.000 -0.156 0.000 0.958 327 Q CA 0.631 56.396 55.803 -0.064 0.000 0.841 327 Q CB 0.132 28.822 28.738 -0.080 0.000 0.915 327 Q HN 0.365 nan 8.270 nan 0.000 0.455 328 L N -1.239 119.793 121.223 -0.318 0.000 2.162 328 L HA 0.028 4.366 4.340 -0.002 0.000 0.205 328 L C 1.497 177.967 176.870 -0.667 0.000 1.086 328 L CA 1.079 55.517 54.840 -0.670 0.000 0.778 328 L CB -0.063 41.259 42.059 -1.228 0.000 0.928 328 L HN 0.125 nan 8.230 nan 0.000 0.446 329 F N -2.413 117.591 119.950 0.091 0.000 2.834 329 F HA 0.179 4.704 4.527 -0.002 0.000 0.332 329 F C 0.949 176.806 175.800 0.095 0.000 1.056 329 F CA -0.427 57.637 58.000 0.107 0.000 1.178 329 F CB 0.103 39.212 39.000 0.181 0.000 1.037 329 F HN 0.055 nan 8.300 nan 0.000 0.580 330 N N 2.449 121.284 118.700 0.226 0.000 2.689 330 N HA -0.174 4.565 4.740 -0.002 0.000 0.263 330 N C -0.784 174.815 175.510 0.149 0.000 0.987 330 N CA 0.376 53.520 53.050 0.157 0.000 0.782 330 N CB -0.449 38.093 38.487 0.093 0.000 0.903 330 N HN 0.109 nan 8.380 nan 0.000 0.547 331 T N 1.338 116.002 114.554 0.183 0.000 2.901 331 T HA 0.391 4.740 4.350 -0.002 0.000 0.301 331 T C 0.675 175.322 174.700 -0.088 0.000 1.012 331 T CA 0.163 62.296 62.100 0.054 0.000 1.135 331 T CB 1.341 70.241 68.868 0.053 0.000 0.936 331 T HN 0.472 nan 8.240 nan 0.000 0.539 332 A N 5.463 128.209 122.820 -0.124 0.000 2.409 332 A HA 0.496 4.815 4.320 -0.002 0.000 0.267 332 A C -1.967 175.441 177.584 -0.294 0.000 1.127 332 A CA -1.391 50.565 52.037 -0.135 0.000 0.795 332 A CB -0.484 18.469 19.000 -0.078 0.000 1.061 332 A HN 0.542 nan 8.150 nan 0.000 0.502 333 P HA 0.130 nan 4.420 nan 0.000 0.266 333 P C -0.909 176.299 177.300 -0.154 0.000 1.186 333 P CA 0.476 63.470 63.100 -0.175 0.000 0.767 333 P CB 0.269 31.997 31.700 0.047 0.000 0.820 334 L N 2.951 124.127 121.223 -0.080 0.000 2.305 334 L HA 0.336 4.675 4.340 -0.002 0.000 0.284 334 L C 1.635 178.540 176.870 0.059 0.000 1.013 334 L CA -0.539 54.290 54.840 -0.017 0.000 0.819 334 L CB 1.506 43.553 42.059 -0.020 0.000 1.227 334 L HN 0.392 nan 8.230 nan 0.000 0.417 335 K N 1.266 121.695 120.400 0.049 0.000 2.147 335 K HA -0.160 4.159 4.320 -0.002 0.000 0.205 335 K C 2.002 178.653 176.600 0.085 0.000 1.049 335 K CA 1.710 58.043 56.287 0.078 0.000 0.936 335 K CB 0.202 32.745 32.500 0.071 0.000 0.722 335 K HN 0.791 nan 8.250 nan 0.000 0.446 336 S N 0.246 115.981 115.700 0.059 0.000 2.382 336 S HA -0.139 4.329 4.470 -0.002 0.000 0.228 336 S C 2.166 176.802 174.600 0.060 0.000 1.027 336 S CA 0.957 59.191 58.200 0.055 0.000 0.991 336 S CB -0.384 62.824 63.200 0.014 0.000 0.823 336 S HN 0.379 nan 8.310 nan 0.000 0.469 337 A N 2.329 125.177 122.820 0.046 0.000 1.855 337 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 337 A C 2.321 179.921 177.584 0.026 0.000 1.191 337 A CA 1.339 53.392 52.037 0.028 0.000 0.613 337 A CB -0.623 18.410 19.000 0.055 0.000 0.829 337 A HN 0.483 nan 8.150 nan 0.000 0.442 338 E N 0.594 120.801 120.200 0.012 0.000 2.058 338 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 338 E C 1.563 178.029 176.600 -0.223 0.000 0.997 338 E CA 1.447 57.767 56.400 -0.133 0.000 0.801 338 E CB -0.533 29.178 29.700 0.019 0.000 0.746 338 E HN 0.550 nan 8.360 nan 0.000 0.450 339 D N 0.159 120.587 120.400 0.047 0.000 2.123 339 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 339 D C 1.804 178.118 176.300 0.023 0.000 0.992 339 D CA 0.661 54.752 54.000 0.152 0.000 0.833 339 D CB -0.478 40.485 40.800 0.272 0.000 0.954 339 D HN 0.113 nan 8.370 nan 0.000 0.455 340 F N 0.447 120.354 119.950 -0.072 0.000 2.102 340 F HA -0.261 4.264 4.527 -0.002 0.000 0.298 340 F C 2.342 178.061 175.800 -0.134 0.000 1.105 340 F CA 1.090 59.037 58.000 -0.087 0.000 1.239 340 F CB -0.424 38.516 39.000 -0.100 0.000 0.991 340 F HN -0.085 nan 8.300 nan 0.000 0.474 341 Y N 0.804 121.024 120.300 -0.133 0.000 2.151 341 Y HA -0.310 4.239 4.550 -0.002 0.000 0.284 341 Y C 2.449 178.103 175.900 -0.409 0.000 1.166 341 Y CA 2.429 60.362 58.100 -0.278 0.000 1.163 341 Y CB -1.265 36.994 38.460 -0.335 0.000 0.974 341 Y HN 0.300 nan 8.280 nan 0.000 0.511 342 H N -1.262 117.447 119.070 -0.602 0.000 2.462 342 H HA 0.077 4.631 4.556 -0.002 0.000 0.292 342 H C 2.161 176.872 175.328 -1.029 0.000 1.049 342 H CA 0.628 56.080 56.048 -0.993 0.000 1.334 342 H CB 0.051 29.059 29.762 -1.255 0.000 1.404 342 H HN 0.418 nan 8.280 nan 0.000 0.544 343 A N 0.512 122.907 122.820 -0.709 0.000 1.984 343 A HA -0.035 4.283 4.320 -0.002 0.000 0.214 343 A C 1.208 178.574 177.584 -0.364 0.000 1.173 343 A CA 0.063 51.884 52.037 -0.360 0.000 0.673 343 A CB 0.273 19.217 19.000 -0.094 0.000 0.830 343 A HN 0.196 nan 8.150 nan 0.000 0.453 344 E N 0.521 120.403 120.200 -0.530 0.000 2.360 344 E HA 0.400 4.748 4.350 -0.002 0.000 0.269 344 E C -1.353 175.065 176.600 -0.304 0.000 1.022 344 E CA 0.169 56.271 56.400 -0.497 0.000 0.887 344 E CB 0.387 29.696 29.700 -0.652 0.000 0.990 344 E HN 0.417 nan 8.360 nan 0.000 0.426 345 I N 2.536 122.962 120.570 -0.240 0.000 2.534 345 I HA 0.100 4.269 4.170 -0.002 0.000 0.288 345 I C -0.478 175.563 176.117 -0.126 0.000 1.077 345 I CA -0.605 60.584 61.300 -0.186 0.000 1.051 345 I CB 2.151 40.035 38.000 -0.194 0.000 1.234 345 I HN 0.218 nan 8.210 nan 0.000 0.425 346 S N 6.787 122.440 115.700 -0.078 0.000 2.430 346 S HA 0.542 5.010 4.470 -0.002 0.000 0.289 346 S C -0.054 174.548 174.600 0.003 0.000 1.143 346 S CA -0.578 57.613 58.200 -0.014 0.000 1.067 346 S CB 0.470 63.687 63.200 0.029 0.000 0.964 346 S HN 0.326 nan 8.310 nan 0.000 0.485 347 L N 3.806 125.041 121.223 0.020 0.000 2.439 347 L HA 0.410 4.749 4.340 -0.002 0.000 0.259 347 L C -2.222 174.688 176.870 0.067 0.000 1.129 347 L CA -2.611 52.224 54.840 -0.008 0.000 0.803 347 L CB 0.171 42.117 42.059 -0.188 0.000 1.161 347 L HN 0.284 nan 8.230 nan 0.000 0.462 348 P HA -0.028 nan 4.420 nan 0.000 0.263 348 P C -0.978 176.370 177.300 0.080 0.000 1.195 348 P CA -0.038 63.145 63.100 0.139 0.000 0.762 348 P CB 0.316 32.067 31.700 0.085 0.000 0.799 349 C N 5.847 125.204 119.300 0.095 0.000 2.727 349 C HA 0.675 5.134 4.460 -0.002 0.000 0.369 349 C C -1.158 173.868 174.990 0.060 0.000 1.067 349 C CA -0.179 58.855 59.018 0.026 0.000 1.273 349 C CB -0.959 26.842 27.740 0.100 0.000 1.778 349 C HN 0.933 nan 8.230 nan 0.000 0.467 350 H N 2.153 121.225 119.070 0.003 0.000 2.948 350 H HA 0.685 5.240 4.556 -0.002 0.000 0.315 350 H C 0.368 175.685 175.328 -0.019 0.000 1.360 350 H CA -0.150 55.898 56.048 -0.000 0.000 1.125 350 H CB 1.002 30.759 29.762 -0.007 0.000 1.844 350 H HN 0.384 nan 8.280 nan 0.000 0.529 351 A N 0.220 123.133 122.820 0.156 0.000 2.121 351 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 351 A C 1.113 178.736 177.584 0.065 0.000 1.154 351 A CA 1.387 53.450 52.037 0.045 0.000 0.679 351 A CB -0.633 18.399 19.000 0.054 0.000 0.795 351 A HN 0.668 nan 8.150 nan 0.000 0.458 352 N N -0.408 118.443 118.700 0.252 0.000 2.336 352 N HA 0.150 4.889 4.740 -0.002 0.000 0.189 352 N C -0.181 175.376 175.510 0.078 0.000 1.113 352 N CA 0.176 53.356 53.050 0.216 0.000 0.858 352 N CB 0.038 38.713 38.487 0.313 0.000 0.970 352 N HN 0.412 nan 8.380 nan 0.000 0.471 353 L N 2.673 123.786 121.223 -0.184 0.000 2.315 353 L HA 0.135 4.474 4.340 -0.002 0.000 0.283 353 L C 0.270 177.027 176.870 -0.188 0.000 1.089 353 L CA -0.662 54.026 54.840 -0.254 0.000 0.833 353 L CB 0.360 42.119 42.059 -0.500 0.000 1.170 353 L HN 0.130 nan 8.230 nan 0.000 0.442 354 N N 3.267 121.898 118.700 -0.116 0.000 2.379 354 N HA 0.087 4.825 4.740 -0.002 0.000 0.260 354 N C 0.883 176.290 175.510 -0.172 0.000 1.254 354 N CA -0.659 52.323 53.050 -0.113 0.000 0.958 354 N CB 0.800 39.257 38.487 -0.049 0.000 1.208 354 N HN 0.486 nan 8.380 nan 0.000 0.532 355 L N -0.824 120.308 121.223 -0.152 0.000 2.013 355 L HA -0.232 4.106 4.340 -0.002 0.000 0.212 355 L C 2.240 179.005 176.870 -0.174 0.000 1.073 355 L CA 2.034 56.767 54.840 -0.178 0.000 0.753 355 L CB -0.373 41.612 42.059 -0.123 0.000 0.890 355 L HN 0.834 nan 8.230 nan 0.000 0.432 356 E N -0.574 119.560 120.200 -0.109 0.000 2.038 356 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 356 E C 2.063 178.600 176.600 -0.104 0.000 1.000 356 E CA 1.861 58.217 56.400 -0.074 0.000 0.803 356 E CB 0.048 29.733 29.700 -0.025 0.000 0.750 356 E HN 0.488 nan 8.360 nan 0.000 0.448 357 S N 0.153 115.779 115.700 -0.124 0.000 2.370 357 S HA -0.159 4.310 4.470 -0.002 0.000 0.226 357 S C 2.090 176.438 174.600 -0.421 0.000 1.033 357 S CA 1.341 59.407 58.200 -0.223 0.000 1.011 357 S CB -0.267 62.803 63.200 -0.217 0.000 0.852 357 S HN 0.173 nan 8.310 nan 0.000 0.457 358 V N 1.822 121.457 119.914 -0.464 0.000 2.358 358 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 358 V C 2.512 178.268 176.094 -0.563 0.000 1.047 358 V CA 1.636 63.526 62.300 -0.683 0.000 1.035 358 V CB -0.857 30.442 31.823 -0.874 0.000 0.658 358 V HN 0.449 nan 8.190 nan 0.000 0.452 359 Q N 0.179 119.754 119.800 -0.374 0.000 2.002 359 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 359 Q C 2.322 178.262 176.000 -0.099 0.000 0.988 359 Q CA 2.005 57.661 55.803 -0.245 0.000 0.843 359 Q CB -0.317 28.370 28.738 -0.085 0.000 0.908 359 Q HN 0.622 nan 8.270 nan 0.000 0.420 360 N N 0.557 119.235 118.700 -0.037 0.000 2.061 360 N HA -0.172 4.567 4.740 -0.002 0.000 0.193 360 N C 1.773 177.300 175.510 0.029 0.000 1.030 360 N CA 1.260 54.337 53.050 0.045 0.000 0.856 360 N CB -0.332 38.182 38.487 0.044 0.000 1.023 360 N HN 0.260 nan 8.380 nan 0.000 0.424 361 I N 0.821 121.330 120.570 -0.101 0.000 2.202 361 I HA -0.230 3.938 4.170 -0.002 0.000 0.242 361 I C 2.315 178.493 176.117 0.102 0.000 1.091 361 I CA 1.055 62.327 61.300 -0.046 0.000 1.368 361 I CB -0.327 37.560 38.000 -0.187 0.000 1.058 361 I HN 0.078 nan 8.210 nan 0.000 0.410 362 A N 0.349 123.179 122.820 0.016 0.000 1.865 362 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 362 A C 2.235 179.977 177.584 0.262 0.000 1.191 362 A CA 1.698 53.806 52.037 0.119 0.000 0.623 362 A CB -1.057 17.684 19.000 -0.432 0.000 0.826 362 A HN 0.417 nan 8.150 nan 0.000 0.444 363 H N -0.410 118.765 119.070 0.176 0.000 2.390 363 H HA -0.114 4.440 4.556 -0.002 0.000 0.298 363 H C 2.635 178.074 175.328 0.184 0.000 1.106 363 H CA 1.698 57.852 56.048 0.176 0.000 1.297 363 H CB -0.498 29.320 29.762 0.093 0.000 1.375 363 H HN 0.567 nan 8.280 nan 0.000 0.509 364 S N 0.134 115.993 115.700 0.265 0.000 2.383 364 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 364 S C 2.414 177.125 174.600 0.185 0.000 1.026 364 S CA 0.961 59.276 58.200 0.192 0.000 0.981 364 S CB -0.404 62.884 63.200 0.147 0.000 0.818 364 S HN 0.123 nan 8.310 nan 0.000 0.472 365 V N 2.412 122.470 119.914 0.239 0.000 2.332 365 V HA -0.179 3.939 4.120 -0.002 0.000 0.248 365 V C 2.460 178.738 176.094 0.307 0.000 1.055 365 V CA 1.961 64.404 62.300 0.238 0.000 1.038 365 V CB -0.737 31.262 31.823 0.295 0.000 0.651 365 V HN 0.493 nan 8.190 nan 0.000 0.450 366 L N -0.622 120.817 121.223 0.360 0.000 2.017 366 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 366 L C 2.658 179.642 176.870 0.189 0.000 1.073 366 L CA 1.835 56.869 54.840 0.323 0.000 0.745 366 L CB -0.716 41.574 42.059 0.385 0.000 0.894 366 L HN 0.291 nan 8.230 nan 0.000 0.432 367 K N -0.544 119.964 120.400 0.181 0.000 2.074 367 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 367 K C 2.075 178.716 176.600 0.068 0.000 1.048 367 K CA 1.992 58.352 56.287 0.121 0.000 0.926 367 K CB -0.364 32.203 32.500 0.112 0.000 0.713 367 K HN 0.304 nan 8.250 nan 0.000 0.444 368 T N 0.862 115.440 114.554 0.040 0.000 2.652 368 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 368 T C 1.636 176.285 174.700 -0.084 0.000 1.039 368 T CA 1.552 63.629 62.100 -0.038 0.000 1.153 368 T CB -0.334 68.434 68.868 -0.167 0.000 0.863 368 T HN 0.129 nan 8.240 nan 0.000 0.428 369 F N 1.669 121.458 119.950 -0.269 0.000 2.186 369 F HA 0.012 4.537 4.527 -0.002 0.000 0.299 369 F C 3.030 178.582 175.800 -0.413 0.000 1.090 369 F CA 1.306 58.949 58.000 -0.595 0.000 1.307 369 F CB -0.742 37.542 39.000 -1.194 0.000 1.019 369 F HN 0.253 nan 8.300 nan 0.000 0.489 370 E N -0.154 119.936 120.200 -0.185 0.000 2.118 370 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 370 E C 2.146 178.853 176.600 0.179 0.000 0.992 370 E CA 1.550 58.023 56.400 0.122 0.000 0.804 370 E CB -1.261 28.549 29.700 0.183 0.000 0.741 370 E HN 0.331 nan 8.360 nan 0.000 0.458 371 S N -0.446 115.334 115.700 0.133 0.000 2.428 371 S HA -0.044 4.424 4.470 -0.002 0.000 0.240 371 S C 0.948 175.486 174.600 -0.103 0.000 1.036 371 S CA 1.386 59.585 58.200 -0.002 0.000 1.009 371 S CB -0.412 62.731 63.200 -0.094 0.000 0.803 371 S HN 0.524 nan 8.310 nan 0.000 0.486 372 F N 0.708 120.710 119.950 0.087 0.000 2.812 372 F HA 0.679 5.204 4.527 -0.002 0.000 0.169 372 F C 0.892 176.816 175.800 0.208 0.000 1.243 372 F CA 0.365 58.461 58.000 0.160 0.000 0.926 372 F CB -0.541 38.608 39.000 0.248 0.000 2.170 372 F HN 0.115 nan 8.300 nan 0.000 0.587 373 K N 0.000 120.711 120.400 0.518 0.000 2.780 373 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 373 K CA 0.000 56.482 56.287 0.325 0.000 0.838 373 K CB 0.000 32.627 32.500 0.212 0.000 1.064 373 K HN 0.000 nan 8.250 nan 0.000 0.543