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 3aoi_1_K DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQAA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.016 0.000 0.988 7 K CA 0.000 56.293 56.287 0.010 0.000 0.838 7 K CB 0.000 32.503 32.500 0.005 0.000 1.064 8 A N 3.453 126.287 122.820 0.023 0.000 2.429 8 A HA 0.553 4.873 4.320 0.000 0.000 0.289 8 A C -2.722 174.889 177.584 0.044 0.000 1.043 8 A CA -1.184 50.871 52.037 0.031 0.000 0.722 8 A CB 1.073 20.090 19.000 0.028 0.000 1.243 8 A HN 0.334 nan 8.150 nan 0.000 0.415 9 P HA -0.039 nan 4.420 nan 0.000 0.231 9 P C -0.056 177.306 177.300 0.104 0.000 1.048 9 P CA 0.623 63.768 63.100 0.074 0.000 0.925 9 P CB -0.099 31.640 31.700 0.066 0.000 0.852 10 V N 5.864 125.836 119.914 0.096 0.000 2.242 10 V HA -0.029 4.091 4.120 0.000 0.000 0.242 10 V C 0.626 176.811 176.094 0.153 0.000 1.240 10 V CA -0.228 62.130 62.300 0.096 0.000 1.211 10 V CB -1.402 30.452 31.823 0.051 0.000 1.338 10 V HN 0.360 nan 8.190 nan 0.000 0.499 11 F N 5.545 125.510 119.950 0.024 0.000 2.502 11 F HA 0.325 4.852 4.527 0.000 0.000 0.361 11 F C 0.887 176.716 175.800 0.049 0.000 1.157 11 F CA -0.077 57.946 58.000 0.039 0.000 1.096 11 F CB 0.225 39.241 39.000 0.026 0.000 1.141 11 F HN 0.508 nan 8.300 nan 0.000 0.579 12 T N 4.299 118.670 114.554 -0.306 0.000 2.927 12 T HA 0.792 5.142 4.350 0.000 0.000 0.281 12 T C -0.924 173.451 174.700 -0.542 0.000 0.998 12 T CA -0.565 61.312 62.100 -0.371 0.000 1.019 12 T CB 1.518 70.290 68.868 -0.161 0.000 1.061 12 T HN 0.365 nan 8.240 nan 0.000 0.518 13 V N 2.429 122.117 119.914 -0.377 0.000 2.851 13 V HA 0.588 4.708 4.120 0.000 0.000 0.307 13 V C -0.536 175.409 176.094 -0.249 0.000 1.129 13 V CA -1.030 61.091 62.300 -0.298 0.000 0.932 13 V CB 2.236 33.945 31.823 -0.190 0.000 1.024 13 V HN 0.940 nan 8.190 nan 0.000 0.426 14 R N 1.562 121.865 120.500 -0.328 0.000 2.513 14 R HA 0.471 4.811 4.340 0.000 0.000 0.283 14 R C -0.699 175.390 176.300 -0.353 0.000 1.535 14 R CA -0.329 55.593 56.100 -0.297 0.000 1.315 14 R CB 1.800 31.915 30.300 -0.310 0.000 1.163 14 R HN 0.684 nan 8.270 nan 0.000 0.573 15 T N 1.555 115.972 114.554 -0.229 0.000 2.758 15 T HA 0.185 4.535 4.350 0.000 0.000 0.285 15 T C -0.623 174.018 174.700 -0.099 0.000 0.981 15 T CA -0.372 61.623 62.100 -0.175 0.000 0.965 15 T CB 0.930 69.763 68.868 -0.058 0.000 0.927 15 T HN 0.225 nan 8.240 nan 0.000 0.448 16 Q N 3.296 123.048 119.800 -0.081 0.000 2.357 16 Q HA 0.539 4.879 4.340 0.000 0.000 0.266 16 Q C 0.570 176.597 176.000 0.045 0.000 1.021 16 Q CA 0.365 56.160 55.803 -0.015 0.000 0.784 16 Q CB 1.184 29.916 28.738 -0.010 0.000 1.243 16 Q HN 1.198 nan 8.270 nan 0.000 0.465 17 G N 3.423 112.249 108.800 0.043 0.000 2.553 17 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 17 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 17 G C 0.173 175.115 174.900 0.070 0.000 1.277 17 G CA 0.063 45.200 45.100 0.061 0.000 0.910 17 G HN 0.667 nan 8.290 nan 0.000 0.576 18 R N 0.272 120.822 120.500 0.084 0.000 2.404 18 R HA 0.272 4.612 4.340 0.000 0.000 0.237 18 R C 1.785 178.155 176.300 0.118 0.000 0.907 18 R CA 0.839 56.993 56.100 0.090 0.000 1.063 18 R CB 0.510 30.854 30.300 0.072 0.000 1.134 18 R HN 0.506 nan 8.270 nan 0.000 0.529 19 E N 0.760 121.045 120.200 0.142 0.000 2.035 19 E HA -0.000 4.350 4.350 0.000 0.000 0.191 19 E C 0.118 176.859 176.600 0.234 0.000 0.966 19 E CA 0.697 57.212 56.400 0.191 0.000 0.823 19 E CB -0.133 29.691 29.700 0.207 0.000 0.791 19 E HN 0.177 nan 8.360 nan 0.000 0.459 20 Y N 0.093 120.424 120.300 0.051 0.000 2.336 20 Y HA 0.422 4.972 4.550 0.000 0.000 0.331 20 Y C 0.128 175.910 175.900 -0.196 0.000 1.211 20 Y CA -0.306 57.707 58.100 -0.144 0.000 1.346 20 Y CB 0.929 39.321 38.460 -0.113 0.000 1.271 20 Y HN 0.109 nan 8.280 nan 0.000 0.538 21 G N 5.082 113.805 108.800 -0.128 0.000 2.532 21 G HA2 0.103 4.063 3.960 0.000 0.000 0.300 21 G HA3 0.103 4.063 3.960 0.000 0.000 0.300 21 G C -1.694 172.577 174.900 -1.047 0.000 1.911 21 G CA -0.672 44.123 45.100 -0.509 0.000 0.948 21 G HN 0.642 nan 8.290 nan 0.000 0.453 22 E N 0.763 120.332 120.200 -1.051 0.000 2.360 22 E HA 0.540 4.890 4.350 0.000 0.000 0.269 22 E C -0.839 175.131 176.600 -1.049 0.000 1.022 22 E CA 0.010 55.898 56.400 -0.853 0.000 0.887 22 E CB 0.792 30.117 29.700 -0.625 0.000 0.990 22 E HN 0.277 nan 8.360 nan 0.000 0.426 23 F N 2.656 122.604 119.950 -0.004 0.000 2.539 23 F HA 0.318 4.845 4.527 0.000 0.000 0.328 23 F C -0.588 175.304 175.800 0.153 0.000 1.148 23 F CA -0.888 57.193 58.000 0.134 0.000 0.940 23 F CB 1.192 40.415 39.000 0.371 0.000 1.194 23 F HN 0.102 nan 8.300 nan 0.000 0.438 24 V N 4.755 124.806 119.914 0.227 0.000 2.483 24 V HA 0.612 4.732 4.120 0.000 0.000 0.295 24 V C -0.920 175.340 176.094 0.276 0.000 1.035 24 V CA -0.673 61.732 62.300 0.174 0.000 0.896 24 V CB 1.914 33.764 31.823 0.044 0.000 0.986 24 V HN 0.559 nan 8.190 nan 0.000 0.447 25 L N 5.474 126.834 121.223 0.230 0.000 2.528 25 L HA 0.763 5.103 4.340 0.000 0.000 0.267 25 L C -0.790 176.156 176.870 0.126 0.000 0.961 25 L CA 0.145 55.115 54.840 0.217 0.000 0.866 25 L CB 1.598 43.785 42.059 0.212 0.000 1.248 25 L HN 0.887 nan 8.230 nan 0.000 0.404 26 E N 4.834 125.094 120.200 0.100 0.000 2.409 26 E HA 0.573 4.923 4.350 0.000 0.000 0.280 26 E C -3.238 173.393 176.600 0.052 0.000 1.079 26 E CA -1.737 54.703 56.400 0.067 0.000 0.840 26 E CB 1.868 31.601 29.700 0.055 0.000 1.309 26 E HN 0.235 nan 8.360 nan 0.000 0.447 27 P HA 0.540 nan 4.420 nan 0.000 0.278 27 P C -0.755 176.557 177.300 0.021 0.000 1.266 27 P CA -0.491 62.623 63.100 0.022 0.000 0.807 27 P CB 0.652 32.355 31.700 0.006 0.000 1.094 28 L N 0.250 121.475 121.223 0.002 0.000 2.434 28 L HA 0.349 4.689 4.340 0.000 0.000 0.260 28 L C 0.025 176.823 176.870 -0.120 0.000 0.983 28 L CA -0.845 53.988 54.840 -0.012 0.000 0.820 28 L CB 2.064 44.155 42.059 0.053 0.000 1.361 28 L HN 0.165 nan 8.230 nan 0.000 0.410 29 E N 3.881 123.912 120.200 -0.283 0.000 1.944 29 E HA 0.062 4.412 4.350 0.000 0.000 0.272 29 E C -0.298 175.938 176.600 -0.606 0.000 1.195 29 E CA -0.257 55.875 56.400 -0.447 0.000 0.926 29 E CB 0.399 29.801 29.700 -0.497 0.000 1.051 29 E HN 0.370 nan 8.360 nan 0.000 0.404 30 R N 1.886 122.210 120.500 -0.293 0.000 2.788 30 R HA -0.253 4.087 4.340 0.000 0.000 0.258 30 R C 0.598 176.827 176.300 -0.119 0.000 0.895 30 R CA 1.072 57.063 56.100 -0.181 0.000 0.702 30 R CB -1.777 28.436 30.300 -0.145 0.000 1.661 30 R HN 0.993 nan 8.270 nan 0.000 0.520 31 G N 0.829 109.628 108.800 -0.002 0.000 2.144 31 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 31 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 31 G C 0.719 175.826 174.900 0.345 0.000 0.988 31 G CA 0.168 45.352 45.100 0.140 0.000 0.659 31 G HN 0.530 nan 8.290 nan 0.000 0.522 32 F N 0.756 120.707 119.950 0.001 0.000 2.619 32 F HA 0.167 4.694 4.527 0.000 0.000 0.293 32 F C 2.700 178.478 175.800 -0.037 0.000 1.119 32 F CA 0.366 58.356 58.000 -0.018 0.000 1.445 32 F CB 0.168 39.158 39.000 -0.016 0.000 1.119 32 F HN 0.279 nan 8.300 nan 0.000 0.573 33 G N 0.165 109.069 108.800 0.174 0.000 2.469 33 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 33 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 33 G C 1.667 176.553 174.900 -0.024 0.000 1.136 33 G CA 1.243 46.392 45.100 0.081 0.000 0.759 33 G HN 0.316 nan 8.290 nan 0.000 0.562 34 V N 0.304 120.238 119.914 0.032 0.000 2.649 34 V HA -0.023 4.097 4.120 0.000 0.000 0.248 34 V C 2.755 178.778 176.094 -0.119 0.000 1.054 34 V CA 2.550 64.824 62.300 -0.043 0.000 1.073 34 V CB -0.511 31.392 31.823 0.132 0.000 0.699 34 V HN 0.334 nan 8.190 nan 0.000 0.463 35 T N 0.650 115.180 114.554 -0.040 0.000 2.962 35 T HA 0.023 4.373 4.350 0.000 0.000 0.270 35 T C 1.665 176.270 174.700 -0.158 0.000 1.088 35 T CA 1.707 63.744 62.100 -0.105 0.000 1.127 35 T CB -0.062 68.694 68.868 -0.188 0.000 0.883 35 T HN 0.403 nan 8.240 nan 0.000 0.493 36 L N -0.001 121.123 121.223 -0.165 0.000 2.262 36 L HA 0.238 4.578 4.340 0.000 0.000 0.197 36 L C 3.000 179.709 176.870 -0.267 0.000 1.073 36 L CA 0.736 55.471 54.840 -0.175 0.000 0.800 36 L CB -0.939 41.048 42.059 -0.120 0.000 0.987 36 L HN 0.294 nan 8.230 nan 0.000 0.470 37 G N 0.598 109.130 108.800 -0.447 0.000 2.574 37 G HA2 -0.425 3.535 3.960 0.000 0.000 0.220 37 G HA3 -0.425 3.535 3.960 0.000 0.000 0.220 37 G C 1.290 175.728 174.900 -0.769 0.000 1.173 37 G CA 1.721 46.312 45.100 -0.849 0.000 0.772 37 G HN 0.376 nan 8.290 nan 0.000 0.585 38 N N 1.015 119.330 118.700 -0.641 0.000 2.135 38 N HA -0.002 4.738 4.740 0.000 0.000 0.186 38 N C -0.148 175.322 175.510 -0.066 0.000 1.027 38 N CA 1.160 54.105 53.050 -0.174 0.000 0.849 38 N CB -0.524 37.952 38.487 -0.019 0.000 1.002 38 N HN 0.213 nan 8.380 nan 0.000 0.425 39 P HA -0.113 nan 4.420 nan 0.000 0.215 39 P C 1.300 178.585 177.300 -0.025 0.000 1.153 39 P CA 1.116 64.191 63.100 -0.041 0.000 0.853 39 P CB -0.031 31.637 31.700 -0.054 0.000 0.788 40 L N -0.968 120.222 121.223 -0.056 0.000 2.083 40 L HA -0.163 4.177 4.340 0.000 0.000 0.209 40 L C 2.873 179.753 176.870 0.018 0.000 1.083 40 L CA 1.454 56.274 54.840 -0.033 0.000 0.752 40 L CB -0.700 41.320 42.059 -0.065 0.000 0.899 40 L HN -0.067 nan 8.230 nan 0.000 0.433 41 R N 0.698 121.223 120.500 0.042 0.000 2.070 41 R HA -0.153 4.187 4.340 0.000 0.000 0.233 41 R C 2.437 178.794 176.300 0.095 0.000 1.137 41 R CA 1.420 57.588 56.100 0.113 0.000 0.945 41 R CB -0.135 30.286 30.300 0.202 0.000 0.845 41 R HN 0.272 nan 8.270 nan 0.000 0.430 42 R N 0.079 120.623 120.500 0.074 0.000 2.159 42 R HA -0.101 4.239 4.340 0.000 0.000 0.237 42 R C 2.219 178.555 176.300 0.061 0.000 1.131 42 R CA 1.542 57.681 56.100 0.065 0.000 0.982 42 R CB -0.225 30.105 30.300 0.049 0.000 0.868 42 R HN 0.376 nan 8.270 nan 0.000 0.453 43 I N 0.168 120.771 120.570 0.055 0.000 2.296 43 I HA -0.203 3.967 4.170 0.000 0.000 0.242 43 I C 2.166 178.318 176.117 0.059 0.000 1.087 43 I CA 0.752 62.086 61.300 0.056 0.000 1.393 43 I CB -0.354 37.672 38.000 0.043 0.000 1.093 43 I HN 0.028 nan 8.210 nan 0.000 0.421 44 L N 0.363 121.621 121.223 0.059 0.000 2.151 44 L HA -0.276 4.064 4.340 0.000 0.000 0.215 44 L C 2.349 179.271 176.870 0.086 0.000 1.084 44 L CA 1.469 56.352 54.840 0.072 0.000 0.764 44 L CB -0.369 41.744 42.059 0.091 0.000 0.891 44 L HN 0.300 nan 8.230 nan 0.000 0.435 45 L N -1.855 119.421 121.223 0.089 0.000 2.253 45 L HA -0.019 4.321 4.340 0.000 0.000 0.205 45 L C 2.574 179.495 176.870 0.086 0.000 1.078 45 L CA 1.528 56.422 54.840 0.090 0.000 0.805 45 L CB -0.509 41.603 42.059 0.087 0.000 0.963 45 L HN 0.268 nan 8.230 nan 0.000 0.459 46 S N -2.576 113.172 115.700 0.080 0.000 2.441 46 S HA 0.025 4.495 4.470 0.000 0.000 0.224 46 S C 1.832 176.484 174.600 0.087 0.000 1.043 46 S CA 0.635 58.884 58.200 0.083 0.000 0.948 46 S CB -0.197 63.045 63.200 0.070 0.000 0.810 46 S HN 0.264 nan 8.310 nan 0.000 0.504 47 S N 2.010 117.756 115.700 0.077 0.000 2.441 47 S HA 0.340 4.810 4.470 0.000 0.000 0.224 47 S C 0.678 175.310 174.600 0.053 0.000 1.043 47 S CA -0.202 58.039 58.200 0.068 0.000 0.948 47 S CB -0.373 62.867 63.200 0.066 0.000 0.810 47 S HN 0.403 nan 8.310 nan 0.000 0.504 48 I N 4.889 125.492 120.570 0.054 0.000 2.821 48 I HA 0.087 4.257 4.170 0.000 0.000 0.294 48 I C -2.220 173.926 176.117 0.049 0.000 1.210 48 I CA -2.054 59.272 61.300 0.044 0.000 1.430 48 I CB -0.875 37.157 38.000 0.053 0.000 1.356 48 I HN 0.091 nan 8.210 nan 0.000 0.563 49 P HA 0.434 nan 4.420 nan 0.000 0.282 49 P C -0.110 177.189 177.300 -0.000 0.000 1.249 49 P CA -0.038 63.055 63.100 -0.012 0.000 0.806 49 P CB 2.408 34.078 31.700 -0.050 0.000 0.984 50 G N 0.903 109.705 108.800 0.004 0.000 2.894 50 G HA2 0.653 4.613 3.960 0.000 0.000 0.164 50 G HA3 0.653 4.613 3.960 0.000 0.000 0.164 50 G C -1.063 173.853 174.900 0.027 0.000 1.180 50 G CA -0.221 44.891 45.100 0.020 0.000 0.997 50 G HN 0.722 nan 8.290 nan 0.000 0.572 51 T N -2.940 111.676 114.554 0.103 0.000 2.896 51 T HA 0.893 5.243 4.350 0.000 0.000 0.297 51 T C -0.657 174.162 174.700 0.198 0.000 1.108 51 T CA 0.213 62.382 62.100 0.116 0.000 1.004 51 T CB 1.845 70.525 68.868 -0.313 0.000 1.159 51 T HN 2.282 nan 8.240 nan 0.000 0.499 52 A N 0.954 123.900 122.820 0.210 0.000 2.597 52 A HA 0.625 4.945 4.320 0.000 0.000 0.292 52 A C -0.933 176.673 177.584 0.036 0.000 1.057 52 A CA -0.847 51.189 52.037 -0.002 0.000 0.674 52 A CB 1.081 19.870 19.000 -0.352 0.000 1.278 52 A HN 1.214 nan 8.150 nan 0.000 0.416 53 V N 2.376 122.281 119.914 -0.014 0.000 2.403 53 V HA 0.182 4.302 4.120 0.000 0.000 0.265 53 V C 1.245 177.330 176.094 -0.016 0.000 1.034 53 V CA 1.079 63.381 62.300 0.004 0.000 1.036 53 V CB 0.002 31.830 31.823 0.008 0.000 1.032 53 V HN 0.980 nan 8.190 nan 0.000 0.478 54 T N 2.087 116.635 114.554 -0.009 0.000 3.035 54 T HA 0.058 4.408 4.350 0.000 0.000 0.259 54 T C 0.746 175.361 174.700 -0.142 0.000 1.078 54 T CA 0.882 62.924 62.100 -0.097 0.000 1.132 54 T CB 0.225 69.039 68.868 -0.090 0.000 0.900 54 T HN 0.607 nan 8.240 nan 0.000 0.480 55 S N -0.107 115.560 115.700 -0.056 0.000 2.552 55 S HA 0.602 5.072 4.470 0.000 0.000 0.272 55 S C -1.820 172.797 174.600 0.028 0.000 1.150 55 S CA -0.729 57.456 58.200 -0.026 0.000 0.849 55 S CB 1.463 64.633 63.200 -0.050 0.000 1.113 55 S HN 0.022 nan 8.310 nan 0.000 0.458 56 V N 3.156 123.104 119.914 0.057 0.000 3.078 56 V HA 0.712 4.832 4.120 0.000 0.000 0.311 56 V C -1.698 174.498 176.094 0.169 0.000 1.138 56 V CA -0.754 61.602 62.300 0.094 0.000 1.007 56 V CB 1.967 33.826 31.823 0.061 0.000 1.045 56 V HN 0.893 nan 8.190 nan 0.000 0.432 57 Y N 3.038 123.342 120.300 0.006 0.000 2.330 57 Y HA 0.669 5.219 4.550 0.000 0.000 0.324 57 Y C -1.221 174.676 175.900 -0.004 0.000 1.093 57 Y CA -0.984 57.115 58.100 -0.001 0.000 1.103 57 Y CB 1.255 39.716 38.460 0.002 0.000 1.183 57 Y HN 0.491 nan 8.280 nan 0.000 0.433 58 I N 5.510 125.794 120.570 -0.477 0.000 2.437 58 I HA 0.242 4.412 4.170 0.000 0.000 0.298 58 I C 1.310 176.983 176.117 -0.741 0.000 0.984 58 I CA -0.262 60.785 61.300 -0.422 0.000 1.214 58 I CB 1.805 39.652 38.000 -0.254 0.000 1.365 58 I HN 0.814 nan 8.210 nan 0.000 0.469 59 E N 2.574 122.486 120.200 -0.481 0.000 2.038 59 E HA -0.221 4.129 4.350 0.000 0.000 0.195 59 E C 0.390 176.824 176.600 -0.278 0.000 1.000 59 E CA 1.514 57.683 56.400 -0.385 0.000 0.803 59 E CB 0.294 29.903 29.700 -0.151 0.000 0.750 59 E HN 0.553 nan 8.360 nan 0.000 0.448 60 D N -0.012 120.269 120.400 -0.199 0.000 2.339 60 D HA 0.037 4.677 4.640 0.000 0.000 0.217 60 D C -0.327 175.885 176.300 -0.146 0.000 1.050 60 D CA 0.148 54.070 54.000 -0.130 0.000 0.856 60 D CB 0.689 41.437 40.800 -0.087 0.000 0.922 60 D HN -0.081 nan 8.370 nan 0.000 0.518 61 V N 1.699 121.485 119.914 -0.215 0.000 2.439 61 V HA 0.098 4.218 4.120 0.000 0.000 0.282 61 V C 1.166 177.164 176.094 -0.160 0.000 1.039 61 V CA -0.297 61.879 62.300 -0.207 0.000 0.913 61 V CB 1.848 33.546 31.823 -0.209 0.000 0.983 61 V HN -0.114 nan 8.190 nan 0.000 0.460 62 L N 3.947 125.076 121.223 -0.156 0.000 2.286 62 L HA 0.241 4.581 4.340 0.000 0.000 0.203 62 L C 1.007 177.914 176.870 0.061 0.000 1.068 62 L CA 0.899 55.734 54.840 -0.010 0.000 0.811 62 L CB -0.493 41.598 42.059 0.054 0.000 0.989 62 L HN 0.825 nan 8.230 nan 0.000 0.467 63 H N -1.576 117.557 119.070 0.105 0.000 2.731 63 H HA 0.314 4.870 4.556 0.000 0.000 0.368 63 H C 0.234 175.607 175.328 0.076 0.000 1.168 63 H CA -0.569 55.568 56.048 0.149 0.000 1.181 63 H CB 1.564 31.505 29.762 0.299 0.000 1.743 63 H HN 0.105 nan 8.280 nan 0.000 0.547 64 E N 1.259 121.504 120.200 0.075 0.000 2.209 64 E HA -0.142 4.208 4.350 0.000 0.000 0.196 64 E C -0.104 176.388 176.600 -0.179 0.000 0.993 64 E CA 1.022 57.304 56.400 -0.197 0.000 0.819 64 E CB -0.083 29.337 29.700 -0.467 0.000 0.745 64 E HN 0.514 nan 8.360 nan 0.000 0.477 65 F N 0.683 120.790 119.950 0.261 0.000 2.777 65 F HA 0.317 4.844 4.527 0.000 0.000 0.291 65 F C 0.634 176.607 175.800 0.289 0.000 1.187 65 F CA -0.412 57.731 58.000 0.238 0.000 1.406 65 F CB 0.013 39.108 39.000 0.160 0.000 0.982 65 F HN -0.160 nan 8.300 nan 0.000 0.509 66 S N -0.351 115.497 115.700 0.248 0.000 2.758 66 S HA 0.647 5.117 4.470 0.000 0.000 0.292 66 S C -0.133 174.484 174.600 0.029 0.000 1.131 66 S CA -0.352 57.880 58.200 0.053 0.000 0.997 66 S CB 1.576 64.568 63.200 -0.348 0.000 1.111 66 S HN 0.183 nan 8.310 nan 0.000 0.552 67 T N 1.590 116.148 114.554 0.007 0.000 2.848 67 T HA 0.611 4.961 4.350 0.000 0.000 0.285 67 T C -1.047 173.637 174.700 -0.027 0.000 0.995 67 T CA -0.615 61.485 62.100 0.001 0.000 0.970 67 T CB 0.212 69.093 68.868 0.022 0.000 0.976 67 T HN 0.484 nan 8.240 nan 0.000 0.441 68 I N 6.646 127.196 120.570 -0.034 0.000 2.321 68 I HA 0.350 4.520 4.170 0.000 0.000 0.291 68 I C -2.075 174.023 176.117 -0.031 0.000 0.998 68 I CA -2.613 58.660 61.300 -0.044 0.000 1.227 68 I CB 1.845 39.809 38.000 -0.060 0.000 1.368 68 I HN 0.465 nan 8.210 nan 0.000 0.466 69 P HA -0.022 nan 4.420 nan 0.000 0.264 69 P C 0.843 178.131 177.300 -0.021 0.000 1.179 69 P CA 0.606 63.695 63.100 -0.019 0.000 0.763 69 P CB 0.446 32.134 31.700 -0.020 0.000 0.806 70 G N 1.066 109.857 108.800 -0.014 0.000 2.187 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.261 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.261 70 G C -0.094 174.796 174.900 -0.015 0.000 1.000 70 G CA 0.156 45.248 45.100 -0.013 0.000 0.718 70 G HN 0.531 nan 8.290 nan 0.000 0.519 71 V N 0.583 120.488 119.914 -0.016 0.000 2.398 71 V HA 0.348 4.468 4.120 0.000 0.000 0.282 71 V C 1.348 177.440 176.094 -0.004 0.000 1.014 71 V CA -0.117 62.173 62.300 -0.017 0.000 0.838 71 V CB 1.319 33.122 31.823 -0.034 0.000 1.018 71 V HN 0.422 nan 8.190 nan 0.000 0.432 72 K N 3.807 124.213 120.400 0.009 0.000 1.986 72 K HA -0.185 4.135 4.320 0.000 0.000 0.230 72 K C 0.660 177.273 176.600 0.020 0.000 1.048 72 K CA 1.852 58.151 56.287 0.020 0.000 1.008 72 K CB 0.022 32.545 32.500 0.038 0.000 0.737 72 K HN 0.789 nan 8.250 nan 0.000 0.447 73 E N 1.765 121.982 120.200 0.028 0.000 2.467 73 E HA -0.065 4.285 4.350 0.000 0.000 0.264 73 E C -0.477 176.127 176.600 0.007 0.000 1.020 73 E CA 0.389 56.803 56.400 0.023 0.000 0.945 73 E CB 0.236 29.951 29.700 0.025 0.000 0.942 73 E HN 0.357 nan 8.360 nan 0.000 0.449 74 D N 0.796 121.203 120.400 0.012 0.000 2.340 74 D HA 0.061 4.701 4.640 0.000 0.000 0.251 74 D C 0.937 177.234 176.300 -0.006 0.000 1.080 74 D CA -0.645 53.362 54.000 0.011 0.000 0.971 74 D CB 0.859 41.678 40.800 0.032 0.000 1.137 74 D HN 0.105 nan 8.370 nan 0.000 0.475 75 V N 0.784 120.690 119.914 -0.014 0.000 2.324 75 V HA -0.256 3.864 4.120 0.000 0.000 0.250 75 V C 2.121 178.191 176.094 -0.039 0.000 1.060 75 V CA 1.449 63.726 62.300 -0.037 0.000 1.042 75 V CB -0.578 31.214 31.823 -0.053 0.000 0.650 75 V HN 0.509 nan 8.190 nan 0.000 0.450 76 V N -0.312 119.581 119.914 -0.034 0.000 2.427 76 V HA -0.264 3.856 4.120 0.000 0.000 0.248 76 V C 2.389 178.473 176.094 -0.017 0.000 1.051 76 V CA 2.177 64.451 62.300 -0.043 0.000 1.048 76 V CB -0.635 31.168 31.823 -0.034 0.000 0.666 76 V HN 0.629 nan 8.190 nan 0.000 0.456 77 E N -0.106 120.093 120.200 -0.001 0.000 2.150 77 E HA -0.168 4.182 4.350 0.000 0.000 0.193 77 E C 2.189 178.791 176.600 0.004 0.000 0.985 77 E CA 1.083 57.488 56.400 0.009 0.000 0.814 77 E CB 0.070 29.782 29.700 0.021 0.000 0.752 77 E HN 0.487 nan 8.360 nan 0.000 0.466 78 I N 1.345 121.908 120.570 -0.011 0.000 2.141 78 I HA -0.233 3.937 4.170 0.000 0.000 0.236 78 I C 2.784 178.895 176.117 -0.010 0.000 1.071 78 I CA 0.886 62.173 61.300 -0.022 0.000 1.345 78 I CB -1.307 36.668 38.000 -0.041 0.000 1.066 78 I HN 0.275 nan 8.210 nan 0.000 0.406 79 I N 0.637 121.199 120.570 -0.014 0.000 2.236 79 I HA -0.305 3.865 4.170 0.000 0.000 0.249 79 I C 2.566 178.684 176.117 0.002 0.000 1.102 79 I CA 1.694 62.991 61.300 -0.005 0.000 1.365 79 I CB -0.872 37.116 38.000 -0.020 0.000 1.051 79 I HN 0.224 nan 8.210 nan 0.000 0.420 80 L N 1.215 122.437 121.223 -0.001 0.000 1.970 80 L HA -0.249 4.091 4.340 0.000 0.000 0.212 80 L C 2.427 179.306 176.870 0.014 0.000 1.071 80 L CA 2.051 56.895 54.840 0.006 0.000 0.751 80 L CB -0.781 41.283 42.059 0.008 0.000 0.889 80 L HN 0.320 nan 8.230 nan 0.000 0.432 81 N N 0.105 118.816 118.700 0.018 0.000 2.272 81 N HA -0.193 4.547 4.740 0.000 0.000 0.185 81 N C 1.873 177.403 175.510 0.034 0.000 1.014 81 N CA 1.656 54.722 53.050 0.028 0.000 0.870 81 N CB -0.397 38.106 38.487 0.027 0.000 0.975 81 N HN 0.451 nan 8.380 nan 0.000 0.433 82 L N 0.778 122.021 121.223 0.034 0.000 2.141 82 L HA -0.069 4.271 4.340 0.000 0.000 0.209 82 L C 1.994 178.884 176.870 0.034 0.000 1.094 82 L CA 0.900 55.773 54.840 0.055 0.000 0.763 82 L CB -0.204 41.893 42.059 0.064 0.000 0.908 82 L HN 0.048 nan 8.230 nan 0.000 0.437 83 K N -0.074 120.335 120.400 0.015 0.000 2.442 83 K HA -0.169 4.151 4.320 0.000 0.000 0.198 83 K C 1.600 178.200 176.600 -0.001 0.000 1.042 83 K CA 0.621 56.905 56.287 -0.004 0.000 0.958 83 K CB 0.109 32.604 32.500 -0.008 0.000 0.766 83 K HN 0.098 nan 8.250 nan 0.000 0.474 84 E N 0.946 121.155 120.200 0.015 0.000 2.478 84 E HA -0.028 4.322 4.350 0.000 0.000 0.194 84 E C -0.214 176.400 176.600 0.024 0.000 1.045 84 E CA -0.059 56.351 56.400 0.017 0.000 0.868 84 E CB 0.172 29.887 29.700 0.024 0.000 0.885 84 E HN 0.034 nan 8.360 nan 0.000 0.505 85 L N 1.240 122.482 121.223 0.031 0.000 2.433 85 L HA 0.209 4.549 4.340 0.000 0.000 0.275 85 L C -0.677 176.195 176.870 0.003 0.000 1.128 85 L CA -0.120 54.741 54.840 0.035 0.000 0.875 85 L CB 1.176 43.267 42.059 0.054 0.000 1.171 85 L HN -0.115 nan 8.230 nan 0.000 0.463 86 V N 7.752 127.668 119.914 0.003 0.000 2.318 86 V HA 0.513 4.633 4.120 0.000 0.000 0.271 86 V C -0.133 175.940 176.094 -0.035 0.000 1.030 86 V CA -0.206 62.084 62.300 -0.017 0.000 0.844 86 V CB 1.265 33.087 31.823 -0.002 0.000 1.015 86 V HN 0.750 nan 8.190 nan 0.000 0.460 87 V N 4.507 124.376 119.914 -0.075 0.000 2.966 87 V HA 0.757 4.877 4.120 0.000 0.000 0.317 87 V C -0.183 175.810 176.094 -0.170 0.000 1.070 87 V CA -1.037 61.209 62.300 -0.090 0.000 1.008 87 V CB 1.704 33.488 31.823 -0.065 0.000 1.070 87 V HN 0.961 nan 8.190 nan 0.000 0.457 88 R N 1.602 122.024 120.500 -0.131 0.000 2.518 88 R HA 0.542 4.882 4.340 0.000 0.000 0.296 88 R C -1.701 174.593 176.300 -0.009 0.000 1.080 88 R CA -0.491 55.511 56.100 -0.163 0.000 0.922 88 R CB 1.135 31.402 30.300 -0.055 0.000 1.184 88 R HN 0.686 nan 8.270 nan 0.000 0.445 89 F N 3.172 123.120 119.950 -0.002 0.000 2.364 89 F HA 0.388 4.915 4.527 0.000 0.000 0.316 89 F C 1.037 176.836 175.800 -0.002 0.000 1.133 89 F CA -1.045 56.950 58.000 -0.008 0.000 1.051 89 F CB 0.347 39.339 39.000 -0.013 0.000 1.342 89 F HN 0.393 nan 8.300 nan 0.000 0.507 90 L N -0.314 121.040 121.223 0.217 0.000 2.840 90 L HA 0.279 4.620 4.340 0.000 0.000 0.249 90 L C -0.422 176.502 176.870 0.090 0.000 1.119 90 L CA 0.320 55.228 54.840 0.113 0.000 0.930 90 L CB -0.127 41.977 42.059 0.075 0.000 1.295 90 L HN 0.675 nan 8.230 nan 0.000 0.534 91 N N -1.878 116.881 118.700 0.098 0.000 2.331 91 N HA 0.334 5.074 4.740 0.000 0.000 0.280 91 N C -2.369 173.171 175.510 0.050 0.000 1.155 91 N CA -1.441 51.643 53.050 0.056 0.000 0.822 91 N CB 2.276 40.777 38.487 0.024 0.000 1.619 91 N HN -0.379 nan 8.380 nan 0.000 0.476 92 P HA -0.160 nan 4.420 nan 0.000 0.217 92 P C 0.980 178.272 177.300 -0.014 0.000 1.148 92 P CA 1.165 64.277 63.100 0.020 0.000 0.834 92 P CB 0.211 31.915 31.700 0.007 0.000 0.783 93 S N -1.456 114.230 115.700 -0.024 0.000 2.462 93 S HA -0.123 4.348 4.470 0.000 0.000 0.243 93 S C 0.713 175.257 174.600 -0.094 0.000 1.003 93 S CA 0.745 58.916 58.200 -0.048 0.000 0.970 93 S CB -0.847 62.329 63.200 -0.040 0.000 0.762 93 S HN -0.009 nan 8.310 nan 0.000 0.510 94 L N 1.940 123.089 121.223 -0.123 0.000 2.417 94 L HA 0.375 4.715 4.340 0.000 0.000 0.258 94 L C 1.042 177.721 176.870 -0.318 0.000 1.088 94 L CA -0.129 54.531 54.840 -0.299 0.000 0.975 94 L CB 1.000 42.800 42.059 -0.433 0.000 1.341 94 L HN 0.106 nan 8.230 nan 0.000 0.431 95 Q N -0.008 119.669 119.800 -0.205 0.000 2.134 95 Q HA 0.061 4.402 4.340 0.000 0.000 0.195 95 Q C 0.657 176.581 176.000 -0.126 0.000 0.958 95 Q CA 0.801 56.541 55.803 -0.104 0.000 0.840 95 Q CB 0.521 29.220 28.738 -0.065 0.000 0.918 95 Q HN 0.490 nan 8.270 nan 0.000 0.467 96 T N 0.825 115.273 114.554 -0.177 0.000 2.963 96 T HA 0.457 4.807 4.350 0.000 0.000 0.328 96 T C -1.099 173.485 174.700 -0.193 0.000 1.048 96 T CA -0.520 61.498 62.100 -0.136 0.000 1.033 96 T CB 0.646 69.470 68.868 -0.073 0.000 1.010 96 T HN -0.142 nan 8.240 nan 0.000 0.469 97 V N 4.900 124.663 119.914 -0.251 0.000 2.532 97 V HA 0.562 4.682 4.120 0.000 0.000 0.295 97 V C 0.525 176.563 176.094 -0.094 0.000 1.041 97 V CA -0.641 61.528 62.300 -0.219 0.000 0.926 97 V CB 1.964 33.600 31.823 -0.312 0.000 0.992 97 V HN 0.939 nan 8.190 nan 0.000 0.457 98 T N 5.833 120.345 114.554 -0.069 0.000 2.842 98 T HA 0.512 4.862 4.350 0.000 0.000 0.308 98 T C -0.421 174.273 174.700 -0.010 0.000 1.041 98 T CA -0.377 61.708 62.100 -0.026 0.000 0.964 98 T CB 0.613 69.475 68.868 -0.010 0.000 0.972 98 T HN 0.212 nan 8.240 nan 0.000 0.460 99 L N 3.483 124.692 121.223 -0.024 0.000 2.397 99 L HA 0.534 4.874 4.340 0.000 0.000 0.271 99 L C -0.129 176.852 176.870 0.185 0.000 1.148 99 L CA -0.203 54.634 54.840 -0.005 0.000 0.825 99 L CB 0.581 42.418 42.059 -0.369 0.000 1.117 99 L HN 0.537 nan 8.230 nan 0.000 0.456 100 L N 4.294 125.666 121.223 0.249 0.000 2.365 100 L HA 0.832 5.172 4.340 0.000 0.000 0.273 100 L C -1.307 175.701 176.870 0.230 0.000 1.000 100 L CA -0.488 54.480 54.840 0.215 0.000 0.819 100 L CB 1.812 43.941 42.059 0.116 0.000 1.284 100 L HN 0.603 nan 8.230 nan 0.000 0.418 101 L N 4.518 125.800 121.223 0.098 0.000 2.505 101 L HA 0.682 5.023 4.340 0.000 0.000 0.259 101 L C -1.975 174.846 176.870 -0.083 0.000 0.952 101 L CA -0.266 54.535 54.840 -0.066 0.000 0.840 101 L CB 1.890 43.708 42.059 -0.402 0.000 1.358 101 L HN 0.685 nan 8.230 nan 0.000 0.409 102 K N 3.932 124.283 120.400 -0.083 0.000 2.616 102 K HA 0.847 5.167 4.320 0.000 0.000 0.255 102 K C -1.858 174.700 176.600 -0.069 0.000 0.995 102 K CA -0.515 55.730 56.287 -0.070 0.000 0.860 102 K CB 1.721 34.199 32.500 -0.037 0.000 1.264 102 K HN 0.767 nan 8.250 nan 0.000 0.451 103 A N 2.810 125.582 122.820 -0.080 0.000 2.454 103 A HA 0.741 5.061 4.320 0.000 0.000 0.302 103 A C -1.023 176.527 177.584 -0.056 0.000 1.079 103 A CA -0.665 51.332 52.037 -0.066 0.000 0.731 103 A CB 1.475 20.427 19.000 -0.080 0.000 1.299 103 A HN 0.726 nan 8.150 nan 0.000 0.413 104 E N -0.056 120.118 120.200 -0.042 0.000 2.404 104 E HA 0.639 4.989 4.350 0.000 0.000 0.264 104 E C 0.598 177.181 176.600 -0.029 0.000 0.946 104 E CA -0.060 56.319 56.400 -0.035 0.000 0.806 104 E CB 1.581 31.264 29.700 -0.028 0.000 1.334 104 E HN 1.696 nan 8.360 nan 0.000 0.429 105 G N 1.413 110.198 108.800 -0.024 0.000 2.578 105 G HA2 -0.235 3.725 3.960 0.000 0.000 0.275 105 G HA3 -0.235 3.725 3.960 0.000 0.000 0.275 105 G C -2.375 172.515 174.900 -0.017 0.000 1.271 105 G CA -0.418 44.671 45.100 -0.018 0.000 0.941 105 G HN 0.442 nan 8.290 nan 0.000 0.564 106 P HA 0.389 nan 4.420 nan 0.000 0.263 106 P C -0.216 177.079 177.300 -0.007 0.000 1.601 106 P CA 0.675 63.771 63.100 -0.007 0.000 1.161 106 P CB 0.534 32.231 31.700 -0.005 0.000 1.730 107 K N 1.526 121.921 120.400 -0.009 0.000 2.615 107 K HA 0.346 4.666 4.320 0.000 0.000 0.291 107 K C -1.299 175.298 176.600 -0.004 0.000 1.017 107 K CA -0.686 55.596 56.287 -0.009 0.000 0.882 107 K CB 1.928 34.416 32.500 -0.021 0.000 1.522 107 K HN 0.096 nan 8.250 nan 0.000 0.412 108 E N 1.641 121.843 120.200 0.003 0.000 2.155 108 E HA 0.241 4.591 4.350 0.000 0.000 0.264 108 E C -0.997 175.585 176.600 -0.031 0.000 0.886 108 E CA -0.881 55.531 56.400 0.020 0.000 0.752 108 E CB 2.172 31.920 29.700 0.079 0.000 1.133 108 E HN 0.222 nan 8.360 nan 0.000 0.414 109 V N 4.896 124.751 119.914 -0.099 0.000 2.439 109 V HA 0.111 4.231 4.120 0.000 0.000 0.271 109 V C 0.254 176.254 176.094 -0.156 0.000 1.040 109 V CA -0.006 62.205 62.300 -0.149 0.000 1.002 109 V CB 0.049 31.753 31.823 -0.199 0.000 1.000 109 V HN 0.474 nan 8.190 nan 0.000 0.477 110 K N 3.364 123.701 120.400 -0.104 0.000 2.318 110 K HA 0.584 4.904 4.320 0.000 0.000 0.249 110 K C 1.032 177.600 176.600 -0.054 0.000 0.942 110 K CA -0.491 55.766 56.287 -0.050 0.000 0.808 110 K CB 2.182 34.688 32.500 0.010 0.000 1.189 110 K HN 0.539 nan 8.250 nan 0.000 0.428 111 A N 1.967 124.805 122.820 0.031 0.000 2.255 111 A HA -0.234 4.086 4.320 0.000 0.000 0.218 111 A C 1.779 179.515 177.584 0.254 0.000 1.175 111 A CA 1.614 53.767 52.037 0.193 0.000 0.682 111 A CB -0.630 18.526 19.000 0.259 0.000 0.784 111 A HN 0.766 nan 8.150 nan 0.000 0.482 112 R N -1.204 119.363 120.500 0.111 0.000 2.246 112 R HA 0.044 4.384 4.340 0.000 0.000 0.199 112 R C 0.187 176.532 176.300 0.075 0.000 0.984 112 R CA 1.096 57.261 56.100 0.107 0.000 1.015 112 R CB -0.472 29.867 30.300 0.064 0.000 0.930 112 R HN 0.221 nan 8.270 nan 0.000 0.475 113 D N 0.591 120.982 120.400 -0.015 0.000 2.363 113 D HA 0.063 4.703 4.640 0.000 0.000 0.226 113 D C -0.533 175.717 176.300 -0.083 0.000 1.020 113 D CA 0.381 54.337 54.000 -0.073 0.000 0.892 113 D CB -0.083 40.630 40.800 -0.144 0.000 0.900 113 D HN 0.093 nan 8.370 nan 0.000 0.531 114 F N 0.603 120.558 119.950 0.008 0.000 2.484 114 F HA 0.126 4.653 4.527 0.000 0.000 0.360 114 F C 0.661 176.469 175.800 0.014 0.000 1.101 114 F CA -1.113 56.894 58.000 0.012 0.000 1.251 114 F CB 0.567 39.579 39.000 0.020 0.000 1.132 114 F HN -0.156 nan 8.300 nan 0.000 0.570 115 L N 7.175 128.527 121.223 0.216 0.000 2.477 115 L HA 0.267 4.607 4.340 0.000 0.000 0.272 115 L C -2.128 174.814 176.870 0.119 0.000 1.157 115 L CA -1.669 53.246 54.840 0.125 0.000 0.889 115 L CB -0.379 41.733 42.059 0.089 0.000 1.158 115 L HN 0.331 nan 8.230 nan 0.000 0.473 116 P HA -0.043 nan 4.420 nan 0.000 0.263 116 P C -1.202 176.125 177.300 0.046 0.000 1.168 116 P CA 0.216 63.355 63.100 0.066 0.000 0.759 116 P CB 0.300 32.031 31.700 0.051 0.000 0.782 117 V N 3.281 123.215 119.914 0.033 0.000 2.350 117 V HA 0.311 4.431 4.120 0.000 0.000 0.285 117 V C 1.272 177.374 176.094 0.014 0.000 1.014 117 V CA -0.027 62.280 62.300 0.012 0.000 0.831 117 V CB 0.808 32.627 31.823 -0.008 0.000 1.000 117 V HN 0.715 nan 8.190 nan 0.000 0.433 118 A N 3.385 126.210 122.820 0.008 0.000 1.896 118 A HA -0.259 4.061 4.320 0.000 0.000 0.220 118 A C 1.837 179.433 177.584 0.020 0.000 1.206 118 A CA 2.799 54.844 52.037 0.013 0.000 0.647 118 A CB -0.343 18.660 19.000 0.006 0.000 0.828 118 A HN 0.838 nan 8.150 nan 0.000 0.455 119 D N -1.909 118.501 120.400 0.016 0.000 2.301 119 D HA 0.085 4.725 4.640 0.000 0.000 0.206 119 D C 0.566 176.902 176.300 0.060 0.000 0.979 119 D CA 0.517 54.534 54.000 0.029 0.000 0.874 119 D CB 0.141 40.948 40.800 0.013 0.000 0.968 119 D HN 0.161 nan 8.370 nan 0.000 0.510 120 V N 1.007 120.964 119.914 0.072 0.000 2.509 120 V HA 0.334 4.454 4.120 0.000 0.000 0.284 120 V C -0.498 175.655 176.094 0.097 0.000 1.047 120 V CA -0.419 61.967 62.300 0.144 0.000 0.952 120 V CB 1.422 33.373 31.823 0.213 0.000 0.988 120 V HN 0.098 nan 8.190 nan 0.000 0.469 121 E N 5.032 125.285 120.200 0.090 0.000 2.256 121 E HA 0.483 4.833 4.350 0.000 0.000 0.267 121 E C -1.578 175.044 176.600 0.036 0.000 0.892 121 E CA -0.986 55.447 56.400 0.055 0.000 0.775 121 E CB 1.973 31.701 29.700 0.047 0.000 1.207 121 E HN 0.653 nan 8.360 nan 0.000 0.420 122 I N 4.317 124.906 120.570 0.032 0.000 2.307 122 I HA 0.143 4.313 4.170 0.000 0.000 0.287 122 I C 0.583 176.722 176.117 0.037 0.000 1.054 122 I CA -0.072 61.242 61.300 0.023 0.000 1.218 122 I CB 0.966 38.990 38.000 0.039 0.000 1.398 122 I HN 0.678 nan 8.210 nan 0.000 0.475 123 M N 3.607 123.223 119.600 0.027 0.000 2.618 123 M HA 0.095 4.575 4.480 0.000 0.000 0.240 123 M C 0.551 176.875 176.300 0.040 0.000 1.123 123 M CA 0.502 55.823 55.300 0.034 0.000 1.060 123 M CB -0.564 32.053 32.600 0.029 0.000 1.535 123 M HN 0.406 nan 8.290 nan 0.000 0.507 124 N N 0.037 118.764 118.700 0.045 0.000 3.112 124 N HA 0.220 4.960 4.740 0.000 0.000 0.270 124 N C -2.232 173.325 175.510 0.077 0.000 1.385 124 N CA -1.840 51.243 53.050 0.054 0.000 0.986 124 N CB 0.745 39.262 38.487 0.050 0.000 1.261 124 N HN -0.049 nan 8.380 nan 0.000 0.495 125 P HA -0.020 nan 4.420 nan 0.000 0.211 125 P C 0.493 177.836 177.300 0.072 0.000 1.191 125 P CA 0.950 64.096 63.100 0.077 0.000 0.909 125 P CB 0.360 32.096 31.700 0.060 0.000 0.770 126 D N -0.433 120.002 120.400 0.059 0.000 2.390 126 D HA -0.026 4.614 4.640 0.000 0.000 0.235 126 D C 0.551 176.895 176.300 0.072 0.000 1.040 126 D CA 0.027 54.062 54.000 0.058 0.000 0.923 126 D CB -0.265 40.563 40.800 0.047 0.000 0.886 126 D HN 0.013 nan 8.370 nan 0.000 0.532 127 L N 1.595 122.864 121.223 0.076 0.000 2.559 127 L HA -0.048 4.292 4.340 0.000 0.000 0.274 127 L C -0.076 176.853 176.870 0.098 0.000 1.205 127 L CA 0.085 54.976 54.840 0.085 0.000 0.907 127 L CB 0.295 42.403 42.059 0.081 0.000 1.153 127 L HN -0.062 nan 8.230 nan 0.000 0.490 128 H N 4.734 123.812 119.070 0.013 0.000 2.878 128 H HA 0.270 4.826 4.556 0.000 0.000 0.290 128 H C 0.672 176.000 175.328 0.000 0.000 1.065 128 H CA 0.302 56.351 56.048 0.001 0.000 1.477 128 H CB 0.529 30.290 29.762 -0.002 0.000 1.484 128 H HN 0.739 nan 8.280 nan 0.000 0.504 129 I N 3.562 123.893 120.570 -0.397 0.000 2.628 129 I HA 0.319 4.490 4.170 0.000 0.000 0.255 129 I C 0.842 176.683 176.117 -0.459 0.000 1.119 129 I CA 0.630 61.742 61.300 -0.312 0.000 1.448 129 I CB 0.088 37.956 38.000 -0.220 0.000 1.133 129 I HN 0.626 nan 8.210 nan 0.000 0.438 130 A N 0.359 122.760 122.820 -0.698 0.000 2.566 130 A HA 0.608 4.928 4.320 0.000 0.000 0.290 130 A C -0.834 176.584 177.584 -0.276 0.000 1.071 130 A CA -0.410 51.360 52.037 -0.444 0.000 0.658 130 A CB 0.740 19.616 19.000 -0.206 0.000 1.285 130 A HN 0.092 nan 8.150 nan 0.000 0.427 131 T N -0.527 114.018 114.554 -0.014 0.000 2.809 131 T HA 0.652 5.002 4.350 0.000 0.000 0.284 131 T C -1.004 173.705 174.700 0.014 0.000 0.992 131 T CA -0.464 61.683 62.100 0.078 0.000 0.957 131 T CB 0.828 69.788 68.868 0.154 0.000 0.942 131 T HN 0.518 nan 8.240 nan 0.000 0.439 132 L N 2.901 124.123 121.223 -0.001 0.000 2.307 132 L HA 0.499 4.839 4.340 0.000 0.000 0.284 132 L C 1.160 178.027 176.870 -0.004 0.000 1.023 132 L CA -0.310 54.523 54.840 -0.013 0.000 0.810 132 L CB 1.397 43.438 42.059 -0.029 0.000 1.231 132 L HN 0.915 nan 8.230 nan 0.000 0.423 133 E N 2.165 122.362 120.200 -0.005 0.000 2.044 133 E HA 0.098 4.448 4.350 0.000 0.000 0.209 133 E C -0.465 176.131 176.600 -0.006 0.000 0.917 133 E CA 0.339 56.737 56.400 -0.003 0.000 0.963 133 E CB 0.469 30.168 29.700 -0.003 0.000 0.919 133 E HN 0.499 nan 8.360 nan 0.000 0.528 134 E N -1.278 118.917 120.200 -0.008 0.000 2.275 134 E HA 0.300 4.650 4.350 0.000 0.000 0.270 134 E C -0.628 175.966 176.600 -0.011 0.000 0.882 134 E CA 0.062 56.457 56.400 -0.009 0.000 0.758 134 E CB 1.768 31.465 29.700 -0.006 0.000 1.195 134 E HN 0.700 nan 8.360 nan 0.000 0.419 135 G N 2.262 111.055 108.800 -0.013 0.000 2.249 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 135 G C 0.508 175.397 174.900 -0.019 0.000 1.036 135 G CA 0.199 45.290 45.100 -0.015 0.000 0.824 135 G HN 0.597 nan 8.290 nan 0.000 0.504 136 G N 0.077 108.864 108.800 -0.022 0.000 2.663 136 G HA2 0.525 4.485 3.960 0.000 0.000 0.320 136 G HA3 0.525 4.485 3.960 0.000 0.000 0.320 136 G C 0.368 175.246 174.900 -0.036 0.000 0.937 136 G CA -0.764 44.319 45.100 -0.028 0.000 1.332 136 G HN 0.528 nan 8.290 nan 0.000 0.461 137 R N 2.080 122.557 120.500 -0.039 0.000 2.248 137 R HA 0.250 4.590 4.340 0.000 0.000 0.337 137 R C -0.844 175.421 176.300 -0.059 0.000 1.106 137 R CA -0.636 55.438 56.100 -0.044 0.000 0.959 137 R CB 1.065 31.342 30.300 -0.039 0.000 1.075 137 R HN 0.368 nan 8.270 nan 0.000 0.480 138 L N 3.326 124.509 121.223 -0.066 0.000 2.345 138 L HA 0.421 4.761 4.340 0.000 0.000 0.274 138 L C -1.206 175.614 176.870 -0.083 0.000 0.999 138 L CA -0.366 54.425 54.840 -0.082 0.000 0.849 138 L CB 1.335 43.339 42.059 -0.091 0.000 1.220 138 L HN 0.437 nan 8.230 nan 0.000 0.422 139 N N 6.814 125.464 118.700 -0.083 0.000 2.399 139 N HA 0.704 5.444 4.740 0.000 0.000 0.284 139 N C -1.429 174.038 175.510 -0.071 0.000 1.025 139 N CA -0.344 52.667 53.050 -0.065 0.000 0.885 139 N CB 1.776 40.236 38.487 -0.045 0.000 1.339 139 N HN 0.855 nan 8.380 nan 0.000 0.487 140 M N 0.715 120.292 119.600 -0.039 0.000 2.520 140 M HA 0.506 4.986 4.480 0.000 0.000 0.283 140 M C -1.363 174.984 176.300 0.080 0.000 1.237 140 M CA -0.890 54.407 55.300 -0.005 0.000 0.885 140 M CB 2.646 35.230 32.600 -0.027 0.000 1.727 140 M HN 0.326 nan 8.290 nan 0.000 0.468 141 E N 2.362 122.641 120.200 0.132 0.000 2.176 141 E HA 0.620 4.971 4.350 0.000 0.000 0.267 141 E C -1.684 175.010 176.600 0.155 0.000 0.893 141 E CA -0.932 55.563 56.400 0.157 0.000 0.761 141 E CB 2.287 32.081 29.700 0.155 0.000 1.133 141 E HN 0.784 nan 8.360 nan 0.000 0.409 142 V N 2.004 122.016 119.914 0.162 0.000 2.409 142 V HA 0.597 4.717 4.120 0.000 0.000 0.291 142 V C -0.343 175.784 176.094 0.054 0.000 1.020 142 V CA -1.123 61.248 62.300 0.118 0.000 0.848 142 V CB 1.134 33.054 31.823 0.161 0.000 0.990 142 V HN 0.727 nan 8.190 nan 0.000 0.430 143 R N 4.136 124.657 120.500 0.035 0.000 2.390 143 R HA 0.713 5.053 4.340 0.000 0.000 0.291 143 R C -1.018 175.298 176.300 0.026 0.000 1.070 143 R CA -0.023 56.084 56.100 0.013 0.000 1.014 143 R CB 1.250 31.546 30.300 -0.007 0.000 1.007 143 R HN 0.729 nan 8.270 nan 0.000 0.466 144 V N 3.859 123.804 119.914 0.052 0.000 2.823 144 V HA 0.528 4.648 4.120 0.000 0.000 0.312 144 V C -0.809 175.423 176.094 0.229 0.000 1.072 144 V CA -0.739 61.651 62.300 0.149 0.000 0.937 144 V CB 2.288 34.243 31.823 0.219 0.000 1.013 144 V HN 0.906 nan 8.190 nan 0.000 0.430 145 D N 0.644 121.240 120.400 0.327 0.000 2.602 145 D HA 0.488 5.128 4.640 0.000 0.000 0.236 145 D C -0.854 175.629 176.300 0.305 0.000 1.209 145 D CA -0.733 53.454 54.000 0.312 0.000 0.831 145 D CB 1.991 42.889 40.800 0.163 0.000 1.478 145 D HN 0.451 nan 8.370 nan 0.000 0.438 146 R N 0.821 121.448 120.500 0.211 0.000 2.207 146 R HA 0.714 5.054 4.340 0.000 0.000 0.334 146 R C -0.341 175.758 176.300 -0.335 0.000 1.013 146 R CA -0.282 55.825 56.100 0.011 0.000 0.858 146 R CB 0.558 30.965 30.300 0.178 0.000 1.094 146 R HN 0.590 nan 8.270 nan 0.000 0.457 147 G N 1.616 109.931 108.800 -0.808 0.000 2.911 147 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 147 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 147 G C -1.613 172.832 174.900 -0.757 0.000 1.283 147 G CA -0.401 44.029 45.100 -1.115 0.000 0.805 147 G HN 0.389 nan 8.290 nan 0.000 0.548 148 V N -0.064 119.557 119.914 -0.487 0.000 2.808 148 V HA 0.814 4.934 4.120 0.000 0.000 0.308 148 V C 0.813 177.048 176.094 0.235 0.000 1.099 148 V CA 0.517 62.807 62.300 -0.017 0.000 0.920 148 V CB 0.697 32.510 31.823 -0.016 0.000 1.014 148 V HN 2.413 nan 8.190 nan 0.000 0.425 149 G N 3.067 112.054 108.800 0.311 0.000 2.584 149 G HA2 -0.189 3.771 3.960 0.000 0.000 0.229 149 G HA3 -0.189 3.771 3.960 0.000 0.000 0.229 149 G C -1.133 173.978 174.900 0.352 0.000 1.320 149 G CA 0.431 45.708 45.100 0.295 0.000 0.891 149 G HN 1.722 nan 8.290 nan 0.000 0.573 150 Y N -0.113 120.265 120.300 0.130 0.000 2.364 150 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 150 Y C -0.189 175.743 175.900 0.055 0.000 0.975 150 Y CA -0.863 57.260 58.100 0.037 0.000 1.089 150 Y CB 2.016 40.477 38.460 0.002 0.000 1.192 150 Y HN 0.677 nan 8.280 nan 0.000 0.454 151 V N 8.384 127.919 119.914 -0.632 0.000 2.483 151 V HA 0.422 4.542 4.120 0.000 0.000 0.297 151 V C -2.497 173.067 176.094 -0.884 0.000 1.027 151 V CA -2.185 59.816 62.300 -0.498 0.000 0.855 151 V CB 1.703 33.491 31.823 -0.058 0.000 0.995 151 V HN 0.718 nan 8.190 nan 0.000 0.424 152 P HA 0.211 nan 4.420 nan 0.000 0.276 152 P C 0.719 177.643 177.300 -0.627 0.000 1.230 152 P CA -0.100 62.687 63.100 -0.522 0.000 0.776 152 P CB 1.182 32.777 31.700 -0.174 0.000 0.888 153 A N 3.617 126.175 122.820 -0.437 0.000 2.093 153 A HA -0.251 4.069 4.320 0.000 0.000 0.222 153 A C 1.628 179.050 177.584 -0.269 0.000 1.162 153 A CA 1.839 53.692 52.037 -0.306 0.000 0.655 153 A CB -0.880 18.141 19.000 0.035 0.000 0.805 153 A HN 0.526 nan 8.150 nan 0.000 0.461 154 E N -0.467 119.608 120.200 -0.208 0.000 2.216 154 E HA -0.030 4.320 4.350 0.000 0.000 0.192 154 E C 1.900 178.429 176.600 -0.119 0.000 0.988 154 E CA 1.095 57.438 56.400 -0.097 0.000 0.834 154 E CB -0.124 29.548 29.700 -0.046 0.000 0.772 154 E HN 0.683 nan 8.360 nan 0.000 0.479 155 K N 0.155 120.414 120.400 -0.234 0.000 2.031 155 K HA -0.123 4.197 4.320 0.000 0.000 0.205 155 K C 2.176 178.734 176.600 -0.069 0.000 1.049 155 K CA 1.523 57.718 56.287 -0.153 0.000 0.939 155 K CB -0.059 32.337 32.500 -0.172 0.000 0.717 155 K HN 0.467 nan 8.250 nan 0.000 0.438 156 H N -2.032 117.032 119.070 -0.010 0.000 2.329 156 H HA 0.134 4.690 4.556 0.000 0.000 0.306 156 H C 0.810 176.140 175.328 0.003 0.000 1.062 156 H CA 0.472 56.521 56.048 0.002 0.000 1.364 156 H CB -0.301 29.467 29.762 0.011 0.000 1.409 156 H HN 0.274 nan 8.280 nan 0.000 0.519 157 G N 2.305 111.392 108.800 0.478 0.000 2.392 157 G HA2 -0.242 3.719 3.960 0.000 0.000 0.290 157 G HA3 -0.242 3.719 3.960 0.000 0.000 0.290 157 G C -0.459 174.508 174.900 0.111 0.000 1.032 157 G CA 0.327 45.568 45.100 0.236 0.000 1.269 157 G HN 0.367 nan 8.290 nan 0.000 0.511 158 I N 0.734 121.317 120.570 0.021 0.000 2.588 158 I HA 0.325 4.495 4.170 0.000 0.000 0.283 158 I C 0.654 176.756 176.117 -0.025 0.000 1.119 158 I CA 0.209 61.475 61.300 -0.056 0.000 1.419 158 I CB 1.011 38.915 38.000 -0.160 0.000 1.394 158 I HN 0.031 nan 8.210 nan 0.000 0.562 159 K N 5.355 125.739 120.400 -0.028 0.000 2.753 159 K HA 0.228 4.548 4.320 0.000 0.000 0.185 159 K C -0.324 176.241 176.600 -0.058 0.000 1.071 159 K CA -0.308 55.959 56.287 -0.033 0.000 0.999 159 K CB 0.906 33.395 32.500 -0.018 0.000 1.244 159 K HN 0.467 nan 8.250 nan 0.000 0.594 160 D N 0.896 121.250 120.400 -0.076 0.000 2.077 160 D HA -0.077 4.563 4.640 0.000 0.000 0.196 160 D C 0.519 176.732 176.300 -0.145 0.000 0.986 160 D CA 1.233 55.176 54.000 -0.094 0.000 0.829 160 D CB 0.385 41.133 40.800 -0.087 0.000 0.983 160 D HN 0.159 nan 8.370 nan 0.000 0.453 161 R N 0.327 120.686 120.500 -0.236 0.000 2.514 161 R HA 0.297 4.637 4.340 0.000 0.000 0.301 161 R C 1.504 177.656 176.300 -0.248 0.000 0.962 161 R CA -0.322 55.563 56.100 -0.359 0.000 0.882 161 R CB 1.318 31.098 30.300 -0.866 0.000 1.143 161 R HN -0.003 nan 8.270 nan 0.000 0.452 162 I N -0.066 120.407 120.570 -0.162 0.000 2.399 162 I HA -0.250 3.920 4.170 0.000 0.000 0.254 162 I C 0.542 176.651 176.117 -0.013 0.000 1.146 162 I CA 1.604 62.866 61.300 -0.064 0.000 1.412 162 I CB -0.217 37.764 38.000 -0.032 0.000 1.076 162 I HN 0.590 nan 8.210 nan 0.000 0.432 163 N N 1.045 119.737 118.700 -0.013 0.000 2.238 163 N HA 0.398 5.138 4.740 0.000 0.000 0.222 163 N C 0.143 175.853 175.510 0.333 0.000 1.133 163 N CA -0.201 52.963 53.050 0.190 0.000 0.854 163 N CB 0.572 39.267 38.487 0.348 0.000 1.041 163 N HN 0.408 nan 8.380 nan 0.000 0.510 164 A N 1.359 124.278 122.820 0.165 0.000 2.293 164 A HA 0.489 4.809 4.320 0.000 0.000 0.302 164 A C -0.083 177.584 177.584 0.139 0.000 1.119 164 A CA -0.504 51.691 52.037 0.263 0.000 0.823 164 A CB 0.493 19.541 19.000 0.080 0.000 1.097 164 A HN 0.250 nan 8.150 nan 0.000 0.491 165 I N 0.076 120.715 120.570 0.116 0.000 2.362 165 I HA 0.568 4.738 4.170 0.000 0.000 0.289 165 I C -3.061 173.082 176.117 0.043 0.000 0.994 165 I CA -3.020 58.317 61.300 0.061 0.000 1.158 165 I CB 0.808 38.821 38.000 0.020 0.000 1.315 165 I HN 0.149 nan 8.210 nan 0.000 0.451 166 P HA 0.305 nan 4.420 nan 0.000 0.272 166 P C -0.525 176.823 177.300 0.081 0.000 1.223 166 P CA -0.099 63.039 63.100 0.063 0.000 0.784 166 P CB 1.089 32.873 31.700 0.139 0.000 0.923 167 V N 1.533 121.499 119.914 0.087 0.000 2.960 167 V HA 0.304 4.424 4.120 0.000 0.000 0.315 167 V C -0.234 175.921 176.094 0.102 0.000 1.087 167 V CA -0.807 61.530 62.300 0.062 0.000 0.982 167 V CB 1.894 33.726 31.823 0.014 0.000 1.039 167 V HN 0.395 nan 8.190 nan 0.000 0.437 168 D N 2.173 122.581 120.400 0.013 0.000 2.389 168 D HA 0.427 5.067 4.640 0.000 0.000 0.247 168 D C 0.176 176.386 176.300 -0.150 0.000 1.128 168 D CA 0.218 54.168 54.000 -0.083 0.000 0.884 168 D CB 1.338 42.119 40.800 -0.031 0.000 1.194 168 D HN 0.801 nan 8.370 nan 0.000 0.441 169 A N 1.773 124.399 122.820 -0.323 0.000 2.302 169 A HA 0.453 4.773 4.320 0.000 0.000 0.295 169 A C 0.062 177.274 177.584 -0.619 0.000 1.235 169 A CA -0.706 50.987 52.037 -0.572 0.000 0.876 169 A CB 0.252 18.918 19.000 -0.558 0.000 1.133 169 A HN 0.431 nan 8.150 nan 0.000 0.533 170 V N 0.800 120.356 119.914 -0.597 0.000 2.276 170 V HA 0.532 4.652 4.120 0.000 0.000 0.268 170 V C -0.446 175.452 176.094 -0.326 0.000 1.032 170 V CA -0.276 61.855 62.300 -0.282 0.000 0.810 170 V CB -0.417 31.355 31.823 -0.086 0.000 1.060 170 V HN 0.633 nan 8.190 nan 0.000 0.446 171 F N 1.520 121.509 119.950 0.064 0.000 2.776 171 F HA 0.338 4.865 4.527 0.000 0.000 0.300 171 F C 1.779 177.600 175.800 0.034 0.000 1.116 171 F CA 0.219 58.240 58.000 0.035 0.000 1.375 171 F CB 0.095 39.114 39.000 0.032 0.000 1.109 171 F HN 0.540 nan 8.300 nan 0.000 0.585 172 S N 1.986 117.796 115.700 0.185 0.000 2.430 172 S HA 0.151 4.622 4.470 0.000 0.000 0.282 172 S C -1.751 172.911 174.600 0.103 0.000 1.186 172 S CA -1.147 57.135 58.200 0.137 0.000 1.060 172 S CB 0.502 63.769 63.200 0.112 0.000 0.966 172 S HN -0.090 nan 8.310 nan 0.000 0.501 173 P HA 0.126 nan 4.420 nan 0.000 0.253 173 P C -0.851 176.503 177.300 0.089 0.000 1.281 173 P CA 0.247 63.391 63.100 0.075 0.000 0.792 173 P CB 0.194 31.929 31.700 0.057 0.000 1.193 174 V N 0.342 120.317 119.914 0.101 0.000 2.604 174 V HA 0.330 4.450 4.120 0.000 0.000 0.305 174 V C 1.293 177.456 176.094 0.115 0.000 1.043 174 V CA -0.593 61.785 62.300 0.129 0.000 0.888 174 V CB 2.768 34.675 31.823 0.140 0.000 0.995 174 V HN -0.091 nan 8.190 nan 0.000 0.429 175 R N 3.065 123.641 120.500 0.126 0.000 2.103 175 R HA 0.257 4.597 4.340 0.000 0.000 0.212 175 R C 0.343 176.695 176.300 0.087 0.000 1.107 175 R CA 0.556 56.695 56.100 0.065 0.000 1.025 175 R CB 0.544 30.841 30.300 -0.004 0.000 0.929 175 R HN 0.824 nan 8.270 nan 0.000 0.456 176 R N -0.479 120.137 120.500 0.194 0.000 2.626 176 R HA 0.464 4.805 4.340 0.000 0.000 0.274 176 R C -1.455 175.111 176.300 0.442 0.000 1.031 176 R CA -0.780 55.475 56.100 0.259 0.000 0.898 176 R CB 1.874 32.251 30.300 0.130 0.000 1.222 176 R HN -0.184 nan 8.270 nan 0.000 0.455 177 V N 1.237 121.340 119.914 0.314 0.000 2.581 177 V HA 0.891 5.011 4.120 0.000 0.000 0.303 177 V C -0.483 175.777 176.094 0.277 0.000 1.041 177 V CA -0.474 61.997 62.300 0.286 0.000 0.907 177 V CB 1.659 33.618 31.823 0.226 0.000 0.994 177 V HN 1.010 nan 8.190 nan 0.000 0.442 178 A N 4.632 127.603 122.820 0.251 0.000 2.488 178 A HA 0.908 5.228 4.320 0.000 0.000 0.298 178 A C -1.266 176.440 177.584 0.203 0.000 1.044 178 A CA -0.472 51.674 52.037 0.182 0.000 0.693 178 A CB 1.517 20.636 19.000 0.198 0.000 1.272 178 A HN 1.187 nan 8.150 nan 0.000 0.402 179 F N 0.368 120.375 119.950 0.095 0.000 2.556 179 F HA 0.793 5.320 4.527 0.000 0.000 0.314 179 F C -0.593 175.249 175.800 0.071 0.000 1.106 179 F CA -0.756 57.292 58.000 0.080 0.000 0.911 179 F CB 1.782 40.830 39.000 0.080 0.000 1.190 179 F HN 0.453 nan 8.300 nan 0.000 0.448 180 Q N 2.890 122.816 119.800 0.209 0.000 2.337 180 Q HA 0.563 4.903 4.340 0.000 0.000 0.266 180 Q C -1.149 174.978 176.000 0.210 0.000 1.023 180 Q CA -0.849 55.024 55.803 0.117 0.000 0.829 180 Q CB 2.836 31.615 28.738 0.069 0.000 1.306 180 Q HN 0.785 nan 8.270 nan 0.000 0.449 181 V N 2.159 122.177 119.914 0.174 0.000 2.271 181 V HA 0.187 4.307 4.120 0.000 0.000 0.259 181 V C 0.276 176.430 176.094 0.100 0.000 1.030 181 V CA -0.744 61.658 62.300 0.171 0.000 0.957 181 V CB 0.228 32.188 31.823 0.228 0.000 1.186 181 V HN 0.668 nan 8.190 nan 0.000 0.471 182 E N 1.141 121.387 120.200 0.078 0.000 2.374 182 E HA 0.181 4.531 4.350 0.000 0.000 0.260 182 E C -0.085 176.543 176.600 0.046 0.000 1.101 182 E CA -0.367 56.064 56.400 0.052 0.000 0.907 182 E CB 1.105 30.828 29.700 0.040 0.000 1.014 182 E HN 0.456 nan 8.360 nan 0.000 0.427 183 D N 1.649 122.069 120.400 0.033 0.000 2.097 183 D HA -0.086 4.554 4.640 0.000 0.000 0.197 183 D C 0.299 176.609 176.300 0.018 0.000 0.984 183 D CA 1.036 55.050 54.000 0.025 0.000 0.826 183 D CB -0.303 40.508 40.800 0.018 0.000 0.973 183 D HN 0.391 nan 8.370 nan 0.000 0.460 184 T N -1.185 113.379 114.554 0.016 0.000 2.900 184 T HA 0.504 4.855 4.350 0.000 0.000 0.303 184 T C 0.267 174.974 174.700 0.012 0.000 1.142 184 T CA -0.741 61.365 62.100 0.011 0.000 1.007 184 T CB 3.432 72.303 68.868 0.006 0.000 1.156 184 T HN -0.006 nan 8.240 nan 0.000 0.490 185 R N 1.177 121.682 120.500 0.010 0.000 2.610 185 R HA 0.620 4.960 4.340 0.000 0.000 0.171 185 R C -0.429 175.874 176.300 0.005 0.000 0.892 185 R CA 0.127 56.233 56.100 0.009 0.000 1.086 185 R CB 0.120 30.428 30.300 0.014 0.000 1.320 185 R HN 0.537 nan 8.270 nan 0.000 0.582 186 L N -0.835 120.391 121.223 0.003 0.000 2.479 186 L HA 0.726 5.066 4.340 0.000 0.000 0.255 186 L C -1.507 175.361 176.870 -0.002 0.000 1.026 186 L CA 0.078 54.919 54.840 0.001 0.000 0.842 186 L CB 2.383 44.444 42.059 0.003 0.000 1.444 186 L HN 0.474 nan 8.230 nan 0.000 0.409 187 G N 1.893 110.691 108.800 -0.003 0.000 2.784 187 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 187 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 187 G C -0.269 174.627 174.900 -0.007 0.000 1.156 187 G CA 0.045 45.142 45.100 -0.006 0.000 0.757 187 G HN 0.985 nan 8.290 nan 0.000 0.642 188 Q N 0.305 120.101 119.800 -0.007 0.000 2.084 188 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 188 Q C 1.615 177.610 176.000 -0.008 0.000 0.978 188 Q CA 1.066 56.865 55.803 -0.007 0.000 0.844 188 Q CB 0.022 28.756 28.738 -0.006 0.000 0.898 188 Q HN 0.504 nan 8.270 nan 0.000 0.426 189 R N 0.952 121.445 120.500 -0.012 0.000 2.590 189 R HA 0.082 4.422 4.340 0.000 0.000 0.274 189 R C 0.663 176.956 176.300 -0.013 0.000 1.061 189 R CA 0.613 56.704 56.100 -0.014 0.000 1.081 189 R CB 0.378 30.665 30.300 -0.021 0.000 0.984 189 R HN 0.203 nan 8.270 nan 0.000 0.448 190 T N 1.132 115.679 114.554 -0.011 0.000 3.039 190 T HA -0.021 4.329 4.350 0.000 0.000 0.250 190 T C -0.327 174.367 174.700 -0.010 0.000 1.052 190 T CA 0.430 62.525 62.100 -0.008 0.000 1.125 190 T CB 0.047 68.912 68.868 -0.004 0.000 0.908 190 T HN 0.666 nan 8.240 nan 0.000 0.473 191 D N 2.828 123.219 120.400 -0.015 0.000 2.540 191 D HA 0.145 4.785 4.640 0.000 0.000 0.237 191 D C -0.182 176.100 176.300 -0.030 0.000 1.181 191 D CA 0.237 54.225 54.000 -0.018 0.000 1.119 191 D CB -0.051 40.735 40.800 -0.022 0.000 1.119 191 D HN 0.339 nan 8.370 nan 0.000 0.498 192 L N 0.674 121.884 121.223 -0.021 0.000 2.327 192 L HA 0.395 4.735 4.340 0.000 0.000 0.258 192 L C -0.569 176.297 176.870 -0.007 0.000 1.024 192 L CA -1.145 53.679 54.840 -0.028 0.000 0.825 192 L CB 2.209 44.254 42.059 -0.023 0.000 1.386 192 L HN -0.030 nan 8.230 nan 0.000 0.417 193 D N 0.652 121.049 120.400 -0.006 0.000 2.256 193 D HA 0.366 5.006 4.640 0.000 0.000 0.246 193 D C -0.719 175.607 176.300 0.043 0.000 1.042 193 D CA -0.397 53.620 54.000 0.029 0.000 0.841 193 D CB 1.939 42.765 40.800 0.044 0.000 1.223 193 D HN 0.203 nan 8.370 nan 0.000 0.470 194 K N 2.895 123.332 120.400 0.061 0.000 2.579 194 K HA 0.327 4.647 4.320 0.000 0.000 0.225 194 K C -1.407 175.251 176.600 0.097 0.000 0.992 194 K CA -0.769 55.559 56.287 0.069 0.000 1.018 194 K CB 0.537 33.070 32.500 0.054 0.000 1.249 194 K HN 0.299 nan 8.250 nan 0.000 0.489 195 L N 4.164 125.452 121.223 0.109 0.000 2.313 195 L HA 0.342 4.682 4.340 0.000 0.000 0.282 195 L C -0.619 176.342 176.870 0.151 0.000 1.092 195 L CA 0.578 55.501 54.840 0.138 0.000 0.831 195 L CB 1.093 43.211 42.059 0.100 0.000 1.159 195 L HN 0.660 nan 8.230 nan 0.000 0.442 196 T N 4.489 119.145 114.554 0.170 0.000 2.840 196 T HA 0.621 4.971 4.350 0.000 0.000 0.287 196 T C -0.629 174.184 174.700 0.189 0.000 0.991 196 T CA -0.767 61.425 62.100 0.153 0.000 0.964 196 T CB 0.885 69.803 68.868 0.084 0.000 0.954 196 T HN 0.700 nan 8.240 nan 0.000 0.438 197 L N 1.854 123.208 121.223 0.219 0.000 2.365 197 L HA 0.862 5.202 4.340 0.000 0.000 0.273 197 L C -0.381 176.582 176.870 0.155 0.000 1.000 197 L CA -1.428 53.556 54.840 0.239 0.000 0.819 197 L CB 1.824 44.050 42.059 0.279 0.000 1.284 197 L HN 0.796 nan 8.230 nan 0.000 0.418 198 R N 3.842 124.378 120.500 0.060 0.000 2.343 198 R HA 0.762 5.102 4.340 0.000 0.000 0.320 198 R C -1.210 175.031 176.300 -0.098 0.000 0.956 198 R CA -0.670 55.361 56.100 -0.116 0.000 0.836 198 R CB 1.420 31.597 30.300 -0.205 0.000 1.151 198 R HN 0.677 nan 8.270 nan 0.000 0.450 199 I N 1.955 122.508 120.570 -0.027 0.000 2.525 199 I HA 0.414 4.584 4.170 0.000 0.000 0.301 199 I C -0.316 175.804 176.117 0.005 0.000 0.992 199 I CA -0.816 60.537 61.300 0.089 0.000 1.162 199 I CB 1.626 39.781 38.000 0.259 0.000 1.332 199 I HN 0.418 nan 8.210 nan 0.000 0.458 200 W N 4.066 125.446 121.300 0.135 0.000 2.532 200 W HA 0.426 5.086 4.660 0.000 0.000 0.321 200 W C -0.474 176.082 176.519 0.062 0.000 1.037 200 W CA -0.532 56.845 57.345 0.053 0.000 1.220 200 W CB 2.300 31.727 29.460 -0.055 0.000 1.361 200 W HN 0.398 nan 8.180 nan 0.000 0.468 201 T N -1.303 113.418 114.554 0.278 0.000 2.863 201 T HA 0.148 4.498 4.350 0.000 0.000 0.285 201 T C 0.746 175.528 174.700 0.136 0.000 1.009 201 T CA -0.646 61.561 62.100 0.179 0.000 0.989 201 T CB 2.163 71.119 68.868 0.146 0.000 1.004 201 T HN 0.374 nan 8.240 nan 0.000 0.455 202 D N 1.026 121.482 120.400 0.094 0.000 2.263 202 D HA 0.090 4.730 4.640 0.000 0.000 0.208 202 D C 1.605 177.938 176.300 0.056 0.000 0.971 202 D CA 1.466 55.503 54.000 0.061 0.000 0.867 202 D CB -0.505 40.319 40.800 0.040 0.000 0.929 202 D HN 1.133 nan 8.370 nan 0.000 0.492 203 G N -0.593 108.244 108.800 0.061 0.000 2.699 203 G HA2 -0.302 3.658 3.960 0.000 0.000 0.198 203 G HA3 -0.302 3.658 3.960 0.000 0.000 0.198 203 G C 1.147 176.066 174.900 0.031 0.000 1.033 203 G CA 0.710 45.841 45.100 0.051 0.000 0.728 203 G HN 0.412 nan 8.290 nan 0.000 0.484 204 S N 0.051 115.756 115.700 0.009 0.000 2.390 204 S HA -0.047 4.423 4.470 0.000 0.000 0.234 204 S C 1.524 176.118 174.600 -0.010 0.000 1.063 204 S CA 3.511 61.695 58.200 -0.027 0.000 1.108 204 S CB -0.615 62.555 63.200 -0.050 0.000 0.975 204 S HN 1.965 nan 8.310 nan 0.000 0.442 205 V N -2.821 117.103 119.914 0.017 0.000 3.181 205 V HA 0.791 4.911 4.120 0.000 0.000 0.314 205 V C 0.101 176.231 176.094 0.060 0.000 1.173 205 V CA -0.568 61.750 62.300 0.030 0.000 1.052 205 V CB 1.205 33.044 31.823 0.027 0.000 1.123 205 V HN 0.194 nan 8.190 nan 0.000 0.454 206 T N 0.293 114.889 114.554 0.071 0.000 2.952 206 T HA 0.557 4.907 4.350 0.000 0.000 0.286 206 T C -2.040 172.745 174.700 0.142 0.000 1.024 206 T CA -1.407 60.755 62.100 0.104 0.000 1.029 206 T CB 1.755 70.683 68.868 0.100 0.000 1.094 206 T HN 0.711 nan 8.240 nan 0.000 0.515 207 P HA -0.081 nan 4.420 nan 0.000 0.214 207 P C 1.643 179.131 177.300 0.313 0.000 1.169 207 P CA 0.904 64.199 63.100 0.324 0.000 0.908 207 P CB 0.044 31.967 31.700 0.370 0.000 0.791 208 L N -0.321 121.108 121.223 0.344 0.000 2.012 208 L HA -0.215 4.125 4.340 0.000 0.000 0.210 208 L C 2.353 179.207 176.870 -0.027 0.000 1.073 208 L CA 1.818 56.693 54.840 0.058 0.000 0.748 208 L CB -0.775 41.384 42.059 0.165 0.000 0.891 208 L HN -0.048 nan 8.230 nan 0.000 0.431 209 E N -0.024 120.198 120.200 0.038 0.000 2.065 209 E HA -0.330 4.020 4.350 0.000 0.000 0.201 209 E C 2.109 178.703 176.600 -0.011 0.000 1.016 209 E CA 1.474 57.882 56.400 0.012 0.000 0.818 209 E CB -0.432 29.287 29.700 0.032 0.000 0.749 209 E HN 0.698 nan 8.360 nan 0.000 0.453 210 A N 1.791 124.619 122.820 0.015 0.000 1.851 210 A HA -0.199 4.121 4.320 0.000 0.000 0.216 210 A C 2.279 179.839 177.584 -0.039 0.000 1.195 210 A CA 1.542 53.585 52.037 0.011 0.000 0.622 210 A CB -0.846 18.189 19.000 0.059 0.000 0.831 210 A HN 0.239 nan 8.150 nan 0.000 0.444 211 L N 0.983 122.150 121.223 -0.093 0.000 2.021 211 L HA -0.292 4.048 4.340 0.000 0.000 0.215 211 L C 1.877 178.635 176.870 -0.187 0.000 1.074 211 L CA 2.713 57.436 54.840 -0.195 0.000 0.760 211 L CB -1.206 40.567 42.059 -0.476 0.000 0.889 211 L HN 0.581 nan 8.230 nan 0.000 0.433 212 N N -1.408 117.191 118.700 -0.170 0.000 2.058 212 N HA -0.227 4.513 4.740 0.000 0.000 0.191 212 N C 1.782 177.231 175.510 -0.102 0.000 1.037 212 N CA 1.378 54.344 53.050 -0.140 0.000 0.848 212 N CB -0.248 38.177 38.487 -0.103 0.000 1.021 212 N HN 0.525 nan 8.380 nan 0.000 0.422 213 Q N 0.621 120.377 119.800 -0.073 0.000 2.096 213 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 213 Q C 2.293 178.255 176.000 -0.063 0.000 0.982 213 Q CA 1.510 57.278 55.803 -0.059 0.000 0.850 213 Q CB -0.172 28.545 28.738 -0.036 0.000 0.901 213 Q HN 0.422 nan 8.270 nan 0.000 0.422 214 A N 0.320 123.104 122.820 -0.059 0.000 1.851 214 A HA -0.204 4.117 4.320 0.000 0.000 0.216 214 A C 2.322 179.863 177.584 -0.071 0.000 1.195 214 A CA 1.845 53.853 52.037 -0.049 0.000 0.622 214 A CB -1.081 17.894 19.000 -0.043 0.000 0.831 214 A HN 0.240 nan 8.150 nan 0.000 0.444 215 V N 0.342 120.195 119.914 -0.101 0.000 2.370 215 V HA -0.298 3.822 4.120 0.000 0.000 0.252 215 V C 2.593 178.625 176.094 -0.103 0.000 1.068 215 V CA 2.346 64.577 62.300 -0.114 0.000 1.061 215 V CB -0.867 30.862 31.823 -0.156 0.000 0.656 215 V HN 0.533 nan 8.190 nan 0.000 0.455 216 E N -0.054 120.084 120.200 -0.104 0.000 2.047 216 E HA -0.138 4.213 4.350 0.000 0.000 0.191 216 E C 2.182 178.700 176.600 -0.137 0.000 0.987 216 E CA 1.424 57.758 56.400 -0.110 0.000 0.799 216 E CB -0.247 29.393 29.700 -0.099 0.000 0.752 216 E HN 0.624 nan 8.360 nan 0.000 0.449 217 I N 0.890 121.379 120.570 -0.135 0.000 2.335 217 I HA -0.270 3.900 4.170 0.000 0.000 0.251 217 I C 2.499 178.483 176.117 -0.223 0.000 1.129 217 I CA 0.470 61.643 61.300 -0.211 0.000 1.402 217 I CB -0.249 37.677 38.000 -0.124 0.000 1.069 217 I HN 0.080 nan 8.210 nan 0.000 0.424 218 L N 0.748 121.923 121.223 -0.080 0.000 2.005 218 L HA -0.143 4.197 4.340 0.000 0.000 0.207 218 L C 2.645 179.495 176.870 -0.033 0.000 1.072 218 L CA 1.772 56.611 54.840 -0.001 0.000 0.744 218 L CB -0.677 41.370 42.059 -0.020 0.000 0.895 218 L HN 0.062 nan 8.230 nan 0.000 0.433 219 R N -0.278 120.172 120.500 -0.084 0.000 2.083 219 R HA -0.193 4.147 4.340 0.000 0.000 0.237 219 R C 2.240 178.452 176.300 -0.148 0.000 1.137 219 R CA 1.855 57.899 56.100 -0.094 0.000 0.951 219 R CB -0.333 29.905 30.300 -0.102 0.000 0.851 219 R HN 0.538 nan 8.270 nan 0.000 0.434 220 E N -0.782 119.286 120.200 -0.220 0.000 2.097 220 E HA -0.231 4.119 4.350 0.000 0.000 0.196 220 E C 1.954 178.309 176.600 -0.407 0.000 1.000 220 E CA 1.386 57.578 56.400 -0.346 0.000 0.804 220 E CB -0.057 29.432 29.700 -0.351 0.000 0.740 220 E HN 0.464 nan 8.360 nan 0.000 0.454 221 H N -0.343 118.662 119.070 -0.108 0.000 2.357 221 H HA -0.084 4.472 4.556 0.000 0.000 0.301 221 H C 2.193 177.440 175.328 -0.135 0.000 1.082 221 H CA 0.760 56.828 56.048 0.034 0.000 1.342 221 H CB -0.211 29.567 29.762 0.027 0.000 1.389 221 H HN 0.108 nan 8.280 nan 0.000 0.511 222 L N 0.268 121.492 121.223 0.003 0.000 2.081 222 L HA -0.179 4.161 4.340 0.000 0.000 0.212 222 L C 2.656 179.543 176.870 0.027 0.000 1.080 222 L CA 1.787 56.648 54.840 0.035 0.000 0.754 222 L CB -1.124 40.968 42.059 0.055 0.000 0.893 222 L HN 0.255 nan 8.230 nan 0.000 0.433 223 T N -2.173 112.310 114.554 -0.118 0.000 2.915 223 T HA -0.189 4.161 4.350 0.000 0.000 0.269 223 T C 1.534 176.186 174.700 -0.081 0.000 1.071 223 T CA 0.618 62.643 62.100 -0.125 0.000 1.132 223 T CB -0.246 68.470 68.868 -0.254 0.000 0.878 223 T HN 0.261 nan 8.240 nan 0.000 0.479 224 Y N 0.195 120.444 120.300 -0.084 0.000 2.797 224 Y HA 0.109 4.659 4.550 0.000 0.000 0.307 224 Y C 1.291 177.133 175.900 -0.097 0.000 1.168 224 Y CA 0.048 58.079 58.100 -0.115 0.000 1.388 224 Y CB -1.058 37.303 38.460 -0.165 0.000 0.985 224 Y HN 0.400 nan 8.280 nan 0.000 0.545 225 F N -2.239 117.788 119.950 0.129 0.000 2.765 225 F HA -0.015 4.512 4.527 0.000 0.000 0.302 225 F C 2.234 178.063 175.800 0.049 0.000 1.111 225 F CA -0.161 57.883 58.000 0.073 0.000 1.359 225 F CB 0.143 39.169 39.000 0.043 0.000 1.097 225 F HN -0.049 nan 8.300 nan 0.000 0.577 226 S N 1.016 116.845 115.700 0.216 0.000 2.404 226 S HA -0.171 4.299 4.470 0.000 0.000 0.216 226 S C 0.913 175.574 174.600 0.101 0.000 1.039 226 S CA 1.077 59.354 58.200 0.128 0.000 1.062 226 S CB -0.548 62.703 63.200 0.085 0.000 1.046 226 S HN 0.419 nan 8.310 nan 0.000 0.415 227 N N 2.713 121.468 118.700 0.092 0.000 2.405 227 N HA 0.278 5.018 4.740 0.000 0.000 0.260 227 N C -2.897 172.655 175.510 0.069 0.000 1.152 227 N CA -0.876 52.215 53.050 0.068 0.000 0.948 227 N CB 0.272 38.793 38.487 0.056 0.000 1.111 227 N HN 0.173 nan 8.380 nan 0.000 0.485 228 P HA 0.343 nan 4.420 nan 0.000 0.279 228 P C -0.738 176.583 177.300 0.034 0.000 1.252 228 P CA -0.364 62.765 63.100 0.048 0.000 0.811 228 P CB 0.977 32.698 31.700 0.036 0.000 1.035 229 Q N -0.078 119.741 119.800 0.031 0.000 2.482 229 Q HA 0.755 5.096 4.340 0.000 0.000 0.286 229 Q C -2.051 173.960 176.000 0.018 0.000 1.007 229 Q CA -0.767 55.049 55.803 0.022 0.000 0.801 229 Q CB 2.224 30.975 28.738 0.021 0.000 1.455 229 Q HN 0.562 nan 8.270 nan 0.000 0.398 230 A N 0.535 123.363 122.820 0.013 0.000 2.606 230 A HA 0.963 5.283 4.320 0.000 0.000 0.293 230 A C -1.667 175.922 177.584 0.008 0.000 1.082 230 A CA 0.034 52.078 52.037 0.010 0.000 0.685 230 A CB 1.481 20.486 19.000 0.008 0.000 1.284 230 A HN 0.769 nan 8.150 nan 0.000 0.408 231 A N 0.000 122.824 122.820 0.006 0.000 2.254 231 A HA 0.000 4.320 4.320 0.000 0.000 0.244 231 A CA 0.000 52.040 52.037 0.005 0.000 0.836 231 A CB 0.000 19.003 19.000 0.004 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486