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 3aoh_1_L 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 NPQ 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 0.000 176.617 176.600 0.028 0.000 0.988 7 K CA 0.000 56.300 56.287 0.023 0.000 0.838 7 K CB 0.000 32.510 32.500 0.017 0.000 1.064 8 A N 1.709 124.549 122.820 0.033 0.000 2.330 8 A HA 0.675 4.995 4.320 0.000 0.000 0.327 8 A C -2.594 175.019 177.584 0.048 0.000 1.155 8 A CA -1.408 50.652 52.037 0.039 0.000 0.803 8 A CB 0.589 19.611 19.000 0.037 0.000 1.208 8 A HN 0.164 nan 8.150 nan 0.000 0.477 9 P HA 0.097 nan 4.420 nan 0.000 0.255 9 P C -0.468 176.888 177.300 0.092 0.000 1.173 9 P CA 0.236 63.374 63.100 0.063 0.000 0.780 9 P CB 0.193 31.920 31.700 0.045 0.000 0.758 10 V N 6.014 125.987 119.914 0.099 0.000 2.421 10 V HA -0.022 4.098 4.120 0.000 0.000 0.271 10 V C 0.448 176.665 176.094 0.206 0.000 1.031 10 V CA 0.042 62.414 62.300 0.121 0.000 1.032 10 V CB -0.610 31.260 31.823 0.079 0.000 1.009 10 V HN 0.392 nan 8.190 nan 0.000 0.477 11 F N 7.025 126.996 119.950 0.035 0.000 2.499 11 F HA 0.368 4.895 4.527 0.000 0.000 0.353 11 F C 0.983 176.813 175.800 0.049 0.000 1.196 11 F CA -1.303 56.729 58.000 0.053 0.000 1.244 11 F CB -0.234 38.800 39.000 0.057 0.000 1.577 11 F HN 0.602 nan 8.300 nan 0.000 0.614 12 T N 1.443 116.051 114.554 0.089 0.000 2.882 12 T HA 0.695 5.045 4.350 0.000 0.000 0.287 12 T C -0.340 174.201 174.700 -0.265 0.000 1.014 12 T CA -0.626 61.405 62.100 -0.114 0.000 1.049 12 T CB 1.877 70.718 68.868 -0.047 0.000 1.001 12 T HN 0.194 nan 8.240 nan 0.000 0.525 13 V N 1.980 121.685 119.914 -0.348 0.000 2.888 13 V HA 0.593 4.713 4.120 0.000 0.000 0.309 13 V C -0.359 175.489 176.094 -0.409 0.000 1.114 13 V CA -1.070 60.944 62.300 -0.476 0.000 0.940 13 V CB 2.225 33.723 31.823 -0.542 0.000 1.021 13 V HN 0.919 nan 8.190 nan 0.000 0.426 14 R N 1.726 121.916 120.500 -0.517 0.000 2.576 14 R HA 0.465 4.805 4.340 0.000 0.000 0.283 14 R C -0.780 175.220 176.300 -0.501 0.000 1.493 14 R CA -0.329 55.521 56.100 -0.417 0.000 1.170 14 R CB 1.880 31.968 30.300 -0.354 0.000 1.189 14 R HN 0.743 nan 8.270 nan 0.000 0.542 15 T N 1.622 115.946 114.554 -0.383 0.000 2.779 15 T HA 0.275 4.625 4.350 0.000 0.000 0.280 15 T C -0.656 173.931 174.700 -0.188 0.000 0.987 15 T CA -0.571 61.346 62.100 -0.305 0.000 0.966 15 T CB 1.024 69.763 68.868 -0.214 0.000 0.933 15 T HN 0.243 nan 8.240 nan 0.000 0.442 16 Q N 3.457 123.170 119.800 -0.146 0.000 2.363 16 Q HA 0.549 4.889 4.340 0.000 0.000 0.265 16 Q C 0.769 176.782 176.000 0.022 0.000 1.032 16 Q CA 0.020 55.788 55.803 -0.057 0.000 0.746 16 Q CB 0.993 29.703 28.738 -0.047 0.000 1.237 16 Q HN 1.240 nan 8.270 nan 0.000 0.475 17 G N 2.780 111.590 108.800 0.017 0.000 2.498 17 G HA2 -0.328 3.632 3.960 0.000 0.000 0.245 17 G HA3 -0.328 3.632 3.960 0.000 0.000 0.245 17 G C 0.144 175.074 174.900 0.051 0.000 1.204 17 G CA 0.017 45.142 45.100 0.042 0.000 0.933 17 G HN 0.580 nan 8.290 nan 0.000 0.574 18 R N 0.172 120.715 120.500 0.072 0.000 2.509 18 R HA 0.351 4.691 4.340 0.000 0.000 0.297 18 R C 1.596 177.963 176.300 0.112 0.000 0.951 18 R CA 0.611 56.757 56.100 0.077 0.000 1.103 18 R CB 0.809 31.144 30.300 0.058 0.000 1.283 18 R HN 0.449 nan 8.270 nan 0.000 0.534 19 E N 0.350 120.637 120.200 0.145 0.000 2.110 19 E HA 0.101 4.451 4.350 0.000 0.000 0.193 19 E C -0.241 176.527 176.600 0.280 0.000 0.950 19 E CA 0.548 57.068 56.400 0.200 0.000 0.840 19 E CB 0.272 30.089 29.700 0.194 0.000 0.809 19 E HN 0.164 nan 8.360 nan 0.000 0.465 20 Y N -0.209 120.149 120.300 0.097 0.000 2.352 20 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 20 Y C -0.202 175.651 175.900 -0.078 0.000 1.166 20 Y CA -0.671 57.421 58.100 -0.014 0.000 1.182 20 Y CB 1.383 39.854 38.460 0.019 0.000 1.216 20 Y HN 0.047 nan 8.280 nan 0.000 0.474 21 G N 5.392 114.324 108.800 0.219 0.000 2.267 21 G HA2 0.155 4.115 3.960 0.000 0.000 0.285 21 G HA3 0.155 4.115 3.960 0.000 0.000 0.285 21 G C -1.840 172.864 174.900 -0.327 0.000 1.323 21 G CA -0.664 44.330 45.100 -0.176 0.000 1.306 21 G HN 0.514 nan 8.290 nan 0.000 0.617 22 E N 1.388 121.163 120.200 -0.709 0.000 2.249 22 E HA 0.518 4.868 4.350 0.000 0.000 0.280 22 E C -1.026 175.184 176.600 -0.649 0.000 1.016 22 E CA -0.142 55.982 56.400 -0.460 0.000 0.830 22 E CB 1.938 31.377 29.700 -0.434 0.000 1.081 22 E HN 0.347 nan 8.360 nan 0.000 0.395 23 F N 0.933 120.880 119.950 -0.005 0.000 2.562 23 F HA 0.283 4.810 4.527 0.000 0.000 0.319 23 F C -0.167 175.709 175.800 0.126 0.000 1.154 23 F CA -0.963 57.099 58.000 0.104 0.000 0.931 23 F CB 1.550 40.691 39.000 0.236 0.000 1.198 23 F HN 0.031 nan 8.300 nan 0.000 0.444 24 V N 4.364 124.444 119.914 0.276 0.000 2.581 24 V HA 0.612 4.732 4.120 0.000 0.000 0.303 24 V C -0.852 175.405 176.094 0.272 0.000 1.041 24 V CA -0.816 61.606 62.300 0.204 0.000 0.907 24 V CB 2.191 34.073 31.823 0.098 0.000 0.994 24 V HN 0.631 nan 8.190 nan 0.000 0.442 25 L N 5.049 126.383 121.223 0.184 0.000 2.573 25 L HA 0.703 5.043 4.340 0.000 0.000 0.260 25 L C -0.780 176.147 176.870 0.096 0.000 0.997 25 L CA 0.130 55.060 54.840 0.149 0.000 0.890 25 L CB 1.063 43.165 42.059 0.073 0.000 1.179 25 L HN 0.842 nan 8.230 nan 0.000 0.439 26 E N 4.339 124.593 120.200 0.090 0.000 2.433 26 E HA 0.660 5.010 4.350 0.000 0.000 0.278 26 E C -3.212 173.426 176.600 0.062 0.000 0.976 26 E CA -2.064 54.378 56.400 0.069 0.000 0.793 26 E CB 2.177 31.912 29.700 0.059 0.000 1.311 26 E HN 0.247 nan 8.360 nan 0.000 0.460 27 P HA 0.518 nan 4.420 nan 0.000 0.281 27 P C -0.802 176.535 177.300 0.061 0.000 1.264 27 P CA -0.494 62.635 63.100 0.049 0.000 0.824 27 P CB 0.788 32.508 31.700 0.035 0.000 1.092 28 L N -0.378 120.887 121.223 0.070 0.000 2.393 28 L HA 0.454 4.794 4.340 0.000 0.000 0.260 28 L C 0.543 177.458 176.870 0.074 0.000 1.002 28 L CA -0.982 53.924 54.840 0.109 0.000 0.818 28 L CB 1.706 43.858 42.059 0.155 0.000 1.369 28 L HN 0.295 nan 8.230 nan 0.000 0.412 29 E N 0.346 120.575 120.200 0.047 0.000 2.435 29 E HA 0.099 4.449 4.350 0.000 0.000 0.254 29 E C -0.294 176.241 176.600 -0.108 0.000 1.289 29 E CA -0.584 55.758 56.400 -0.097 0.000 0.983 29 E CB 0.502 30.039 29.700 -0.272 0.000 1.010 29 E HN 0.283 nan 8.360 nan 0.000 0.509 30 R N -0.043 120.364 120.500 -0.156 0.000 2.486 30 R HA -0.071 4.269 4.340 0.000 0.000 0.304 30 R C 0.504 176.755 176.300 -0.081 0.000 0.913 30 R CA 1.253 57.288 56.100 -0.108 0.000 1.124 30 R CB -0.619 29.607 30.300 -0.123 0.000 0.891 30 R HN 0.736 nan 8.270 nan 0.000 0.410 31 G N 4.046 112.856 108.800 0.017 0.000 2.395 31 G HA2 -0.314 3.646 3.960 0.000 0.000 0.300 31 G HA3 -0.314 3.646 3.960 0.000 0.000 0.300 31 G C 0.385 175.445 174.900 0.267 0.000 0.998 31 G CA 0.634 45.789 45.100 0.092 0.000 1.046 31 G HN 0.718 nan 8.290 nan 0.000 0.513 32 F N -0.651 119.302 119.950 0.005 0.000 2.602 32 F HA 0.174 4.701 4.527 0.000 0.000 0.284 32 F C 2.624 178.435 175.800 0.018 0.000 1.111 32 F CA 0.332 58.338 58.000 0.009 0.000 1.405 32 F CB 0.225 39.227 39.000 0.003 0.000 1.121 32 F HN 0.344 nan 8.300 nan 0.000 0.603 33 G N 0.410 109.321 108.800 0.185 0.000 2.469 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 33 G C 1.470 176.431 174.900 0.102 0.000 1.136 33 G CA 1.422 46.584 45.100 0.104 0.000 0.759 33 G HN 0.228 nan 8.290 nan 0.000 0.562 34 V N 0.866 120.842 119.914 0.104 0.000 2.667 34 V HA -0.099 4.021 4.120 0.000 0.000 0.252 34 V C 2.923 179.087 176.094 0.116 0.000 1.065 34 V CA 2.026 64.396 62.300 0.116 0.000 1.083 34 V CB -0.910 30.956 31.823 0.071 0.000 0.692 34 V HN 0.366 nan 8.190 nan 0.000 0.468 35 T N 0.451 115.047 114.554 0.070 0.000 2.951 35 T HA 0.049 4.399 4.350 0.000 0.000 0.268 35 T C 1.770 176.413 174.700 -0.094 0.000 1.073 35 T CA 1.200 63.287 62.100 -0.022 0.000 1.134 35 T CB -0.090 68.704 68.868 -0.123 0.000 0.884 35 T HN 0.314 nan 8.240 nan 0.000 0.479 36 L N 0.416 121.585 121.223 -0.091 0.000 2.116 36 L HA 0.229 4.569 4.340 0.000 0.000 0.200 36 L C 3.037 179.892 176.870 -0.026 0.000 1.084 36 L CA 0.935 55.715 54.840 -0.100 0.000 0.766 36 L CB -1.308 40.683 42.059 -0.114 0.000 0.930 36 L HN 0.307 nan 8.230 nan 0.000 0.453 37 G N 0.630 109.478 108.800 0.080 0.000 2.764 37 G HA2 -0.446 3.514 3.960 0.000 0.000 0.219 37 G HA3 -0.446 3.514 3.960 0.000 0.000 0.219 37 G C 1.269 176.150 174.900 -0.031 0.000 1.259 37 G CA 1.781 46.989 45.100 0.179 0.000 0.793 37 G HN 0.357 nan 8.290 nan 0.000 0.633 38 N N 1.172 119.951 118.700 0.131 0.000 2.061 38 N HA -0.068 4.672 4.740 0.000 0.000 0.193 38 N C -0.196 175.247 175.510 -0.111 0.000 1.030 38 N CA 1.919 54.941 53.050 -0.048 0.000 0.856 38 N CB -0.618 37.974 38.487 0.175 0.000 1.023 38 N HN 0.243 nan 8.380 nan 0.000 0.424 39 P HA -0.099 nan 4.420 nan 0.000 0.215 39 P C 1.306 178.537 177.300 -0.115 0.000 1.153 39 P CA 0.995 64.048 63.100 -0.079 0.000 0.853 39 P CB 0.023 31.683 31.700 -0.065 0.000 0.788 40 L N -0.884 120.260 121.223 -0.132 0.000 2.042 40 L HA -0.211 4.129 4.340 0.000 0.000 0.210 40 L C 2.790 179.560 176.870 -0.167 0.000 1.076 40 L CA 1.643 56.395 54.840 -0.147 0.000 0.749 40 L CB -0.681 41.285 42.059 -0.154 0.000 0.893 40 L HN -0.090 nan 8.230 nan 0.000 0.432 41 R N 0.503 120.860 120.500 -0.240 0.000 2.080 41 R HA -0.187 4.153 4.340 0.000 0.000 0.236 41 R C 2.460 178.663 176.300 -0.161 0.000 1.137 41 R CA 1.630 57.574 56.100 -0.261 0.000 0.943 41 R CB -0.228 29.782 30.300 -0.484 0.000 0.846 41 R HN 0.229 nan 8.270 nan 0.000 0.431 42 R N -0.001 120.412 120.500 -0.145 0.000 2.154 42 R HA -0.158 4.182 4.340 0.000 0.000 0.248 42 R C 2.183 178.439 176.300 -0.072 0.000 1.155 42 R CA 1.566 57.612 56.100 -0.090 0.000 0.979 42 R CB -0.287 29.968 30.300 -0.074 0.000 0.869 42 R HN 0.338 nan 8.270 nan 0.000 0.452 43 I N 0.603 121.121 120.570 -0.087 0.000 2.270 43 I HA -0.153 4.017 4.170 0.000 0.000 0.239 43 I C 2.321 178.407 176.117 -0.051 0.000 1.080 43 I CA 0.953 62.208 61.300 -0.074 0.000 1.383 43 I CB -1.177 36.767 38.000 -0.093 0.000 1.097 43 I HN 0.139 nan 8.210 nan 0.000 0.420 44 L N 0.334 121.518 121.223 -0.065 0.000 2.357 44 L HA -0.221 4.119 4.340 0.000 0.000 0.220 44 L C 2.177 179.043 176.870 -0.008 0.000 1.123 44 L CA 1.123 55.937 54.840 -0.042 0.000 0.782 44 L CB -0.286 41.736 42.059 -0.062 0.000 0.910 44 L HN 0.291 nan 8.230 nan 0.000 0.442 45 L N -3.044 118.174 121.223 -0.008 0.000 2.642 45 L HA 0.086 4.426 4.340 0.000 0.000 0.233 45 L C 2.002 178.897 176.870 0.042 0.000 1.077 45 L CA 0.189 55.042 54.840 0.022 0.000 0.879 45 L CB 0.268 42.333 42.059 0.009 0.000 1.151 45 L HN 0.049 nan 8.230 nan 0.000 0.495 46 S N -1.300 114.416 115.700 0.025 0.000 2.527 46 S HA 0.005 4.475 4.470 0.000 0.000 0.227 46 S C 1.916 176.546 174.600 0.049 0.000 1.059 46 S CA 0.604 58.830 58.200 0.044 0.000 0.919 46 S CB 0.704 63.917 63.200 0.021 0.000 0.805 46 S HN 0.219 nan 8.310 nan 0.000 0.500 47 S N 0.911 116.626 115.700 0.025 0.000 2.412 47 S HA 0.239 4.709 4.470 0.000 0.000 0.223 47 S C 0.647 175.266 174.600 0.032 0.000 1.048 47 S CA -0.108 58.109 58.200 0.027 0.000 0.954 47 S CB -0.212 62.992 63.200 0.006 0.000 0.840 47 S HN 0.205 nan 8.310 nan 0.000 0.503 48 I N 4.689 125.274 120.570 0.026 0.000 3.015 48 I HA 0.033 4.203 4.170 0.000 0.000 0.309 48 I C -2.093 174.046 176.117 0.036 0.000 1.229 48 I CA -1.202 60.114 61.300 0.027 0.000 1.430 48 I CB -0.475 37.541 38.000 0.026 0.000 1.347 48 I HN 0.287 nan 8.210 nan 0.000 0.544 49 P HA 0.411 nan 4.420 nan 0.000 0.282 49 P C -0.041 177.261 177.300 0.003 0.000 1.249 49 P CA -0.010 63.087 63.100 -0.004 0.000 0.806 49 P CB 2.261 33.951 31.700 -0.016 0.000 0.984 50 G N 1.150 109.943 108.800 -0.012 0.000 2.635 50 G HA2 0.609 4.569 3.960 0.000 0.000 0.194 50 G HA3 0.609 4.569 3.960 0.000 0.000 0.194 50 G C -1.201 173.697 174.900 -0.003 0.000 1.198 50 G CA -0.214 44.888 45.100 0.003 0.000 0.972 50 G HN 0.728 nan 8.290 nan 0.000 0.520 51 T N -2.751 111.823 114.554 0.033 0.000 2.903 51 T HA 0.891 5.241 4.350 0.000 0.000 0.299 51 T C -0.696 174.117 174.700 0.187 0.000 1.093 51 T CA 0.203 62.349 62.100 0.077 0.000 1.002 51 T CB 1.842 70.599 68.868 -0.184 0.000 1.127 51 T HN 2.240 nan 8.240 nan 0.000 0.488 52 A N 1.603 124.597 122.820 0.290 0.000 2.589 52 A HA 0.678 4.998 4.320 0.000 0.000 0.296 52 A C -0.614 177.027 177.584 0.094 0.000 1.062 52 A CA -0.894 51.227 52.037 0.139 0.000 0.686 52 A CB 1.396 20.388 19.000 -0.013 0.000 1.282 52 A HN 1.245 nan 8.150 nan 0.000 0.404 53 V N 2.047 121.953 119.914 -0.013 0.000 2.585 53 V HA 0.264 4.384 4.120 0.000 0.000 0.296 53 V C 1.124 177.194 176.094 -0.040 0.000 1.035 53 V CA 0.868 63.160 62.300 -0.013 0.000 1.084 53 V CB 0.406 32.209 31.823 -0.033 0.000 0.953 53 V HN 1.022 nan 8.190 nan 0.000 0.483 54 T N 2.353 116.906 114.554 -0.002 0.000 2.990 54 T HA 0.094 4.444 4.350 0.000 0.000 0.237 54 T C 0.656 175.397 174.700 0.068 0.000 1.009 54 T CA 0.421 62.496 62.100 -0.042 0.000 1.195 54 T CB 0.224 69.083 68.868 -0.015 0.000 0.885 54 T HN 0.579 nan 8.240 nan 0.000 0.424 55 S N 0.418 116.176 115.700 0.097 0.000 2.542 55 S HA 0.728 5.198 4.470 0.000 0.000 0.293 55 S C -0.857 173.810 174.600 0.111 0.000 1.089 55 S CA -0.733 57.539 58.200 0.119 0.000 0.961 55 S CB 2.146 65.420 63.200 0.122 0.000 1.062 55 S HN 0.171 nan 8.310 nan 0.000 0.483 56 V N 2.405 122.392 119.914 0.121 0.000 3.046 56 V HA 0.682 4.802 4.120 0.000 0.000 0.316 56 V C -1.580 174.651 176.094 0.228 0.000 1.104 56 V CA -0.751 61.638 62.300 0.148 0.000 1.006 56 V CB 1.853 33.744 31.823 0.114 0.000 1.058 56 V HN 0.848 nan 8.190 nan 0.000 0.440 57 Y N 2.324 122.654 120.300 0.050 0.000 2.287 57 Y HA 0.603 5.153 4.550 0.000 0.000 0.321 57 Y C -1.262 174.655 175.900 0.028 0.000 1.173 57 Y CA -1.378 56.743 58.100 0.035 0.000 1.124 57 Y CB 1.084 39.563 38.460 0.033 0.000 1.201 57 Y HN 0.562 nan 8.280 nan 0.000 0.421 58 I N 6.318 126.724 120.570 -0.274 0.000 2.354 58 I HA 0.269 4.439 4.170 0.000 0.000 0.292 58 I C 1.079 176.769 176.117 -0.712 0.000 0.989 58 I CA -0.709 60.351 61.300 -0.400 0.000 1.188 58 I CB 1.615 39.527 38.000 -0.146 0.000 1.342 58 I HN 0.611 nan 8.210 nan 0.000 0.457 59 E N 4.413 124.167 120.200 -0.744 0.000 2.063 59 E HA -0.279 4.071 4.350 0.000 0.000 0.221 59 E C 1.346 177.820 176.600 -0.210 0.000 1.052 59 E CA 2.357 58.427 56.400 -0.551 0.000 0.891 59 E CB -0.260 29.278 29.700 -0.271 0.000 0.792 59 E HN 0.794 nan 8.360 nan 0.000 0.482 60 D N 0.747 121.070 120.400 -0.127 0.000 2.350 60 D HA -0.069 4.571 4.640 0.000 0.000 0.216 60 D C 0.802 177.089 176.300 -0.021 0.000 0.968 60 D CA 0.159 54.131 54.000 -0.048 0.000 0.894 60 D CB -0.320 40.455 40.800 -0.043 0.000 0.909 60 D HN -0.047 nan 8.370 nan 0.000 0.520 61 V N 1.544 121.443 119.914 -0.026 0.000 2.530 61 V HA 0.050 4.170 4.120 0.000 0.000 0.282 61 V C 1.316 177.448 176.094 0.064 0.000 1.048 61 V CA -0.429 61.880 62.300 0.015 0.000 0.997 61 V CB 1.252 33.087 31.823 0.020 0.000 0.987 61 V HN 0.039 nan 8.190 nan 0.000 0.477 62 L N 2.992 124.194 121.223 -0.035 0.000 2.433 62 L HA 0.493 4.833 4.340 0.000 0.000 0.200 62 L C 0.918 177.689 176.870 -0.166 0.000 1.059 62 L CA 0.820 55.562 54.840 -0.164 0.000 0.835 62 L CB -0.627 41.198 42.059 -0.391 0.000 1.076 62 L HN 0.542 nan 8.230 nan 0.000 0.481 63 H N -0.148 118.983 119.070 0.102 0.000 2.713 63 H HA 0.358 4.914 4.556 0.000 0.000 0.340 63 H C 0.199 175.594 175.328 0.112 0.000 1.271 63 H CA -0.374 55.751 56.048 0.129 0.000 1.306 63 H CB 1.622 31.485 29.762 0.168 0.000 1.839 63 H HN 0.127 nan 8.280 nan 0.000 0.627 64 E N 0.314 120.697 120.200 0.305 0.000 2.230 64 E HA -0.004 4.346 4.350 0.000 0.000 0.192 64 E C -0.531 175.919 176.600 -0.251 0.000 0.987 64 E CA 0.454 56.835 56.400 -0.032 0.000 0.841 64 E CB 0.279 29.853 29.700 -0.210 0.000 0.783 64 E HN 0.240 nan 8.360 nan 0.000 0.481 65 F N 1.230 121.235 119.950 0.091 0.000 2.307 65 F HA 0.363 4.890 4.527 0.000 0.000 0.369 65 F C -0.151 175.698 175.800 0.081 0.000 1.076 65 F CA -0.635 57.401 58.000 0.061 0.000 1.149 65 F CB 1.165 40.180 39.000 0.025 0.000 1.410 65 F HN -0.090 nan 8.300 nan 0.000 0.481 66 S N -0.117 115.685 115.700 0.170 0.000 2.873 66 S HA 0.788 5.258 4.470 0.000 0.000 0.303 66 S C -0.761 173.885 174.600 0.076 0.000 1.222 66 S CA -0.944 57.338 58.200 0.136 0.000 0.923 66 S CB 2.171 65.455 63.200 0.139 0.000 1.286 66 S HN 0.373 nan 8.310 nan 0.000 0.571 67 T N 0.207 114.795 114.554 0.057 0.000 3.237 67 T HA 0.548 4.898 4.350 0.000 0.000 0.319 67 T C -1.922 172.791 174.700 0.022 0.000 1.037 67 T CA -0.463 61.658 62.100 0.035 0.000 1.048 67 T CB 0.303 69.193 68.868 0.036 0.000 1.081 67 T HN 0.487 nan 8.240 nan 0.000 0.455 68 I N 7.317 127.893 120.570 0.011 0.000 2.337 68 I HA 0.364 4.534 4.170 0.000 0.000 0.291 68 I C -2.020 174.097 176.117 0.001 0.000 1.046 68 I CA -2.235 59.065 61.300 0.000 0.000 1.324 68 I CB 0.997 38.990 38.000 -0.011 0.000 1.409 68 I HN 0.479 nan 8.210 nan 0.000 0.494 69 P HA 0.171 nan 4.420 nan 0.000 0.266 69 P C 0.867 178.164 177.300 -0.005 0.000 1.195 69 P CA 0.441 63.541 63.100 -0.000 0.000 0.768 69 P CB 0.589 32.288 31.700 -0.001 0.000 0.838 70 G N 0.857 109.656 108.800 -0.002 0.000 2.179 70 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 70 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 70 G C -0.121 174.778 174.900 -0.002 0.000 0.977 70 G CA 0.032 45.130 45.100 -0.004 0.000 0.641 70 G HN 0.540 nan 8.290 nan 0.000 0.533 71 V N 1.202 121.117 119.914 0.001 0.000 2.409 71 V HA 0.412 4.532 4.120 0.000 0.000 0.290 71 V C 1.360 177.464 176.094 0.015 0.000 1.017 71 V CA 0.059 62.364 62.300 0.008 0.000 0.841 71 V CB 1.434 33.258 31.823 0.002 0.000 1.003 71 V HN 0.361 nan 8.190 nan 0.000 0.426 72 K N 3.221 123.635 120.400 0.024 0.000 2.044 72 K HA -0.124 4.196 4.320 0.000 0.000 0.210 72 K C 0.861 177.471 176.600 0.016 0.000 1.049 72 K CA 1.367 57.667 56.287 0.021 0.000 0.927 72 K CB 0.276 32.791 32.500 0.026 0.000 0.713 72 K HN 0.777 nan 8.250 nan 0.000 0.443 73 E N 2.151 122.365 120.200 0.024 0.000 2.398 73 E HA 0.012 4.362 4.350 0.000 0.000 0.263 73 E C -0.563 176.042 176.600 0.010 0.000 1.046 73 E CA 0.095 56.503 56.400 0.014 0.000 0.908 73 E CB 0.403 30.121 29.700 0.031 0.000 0.963 73 E HN 0.184 nan 8.360 nan 0.000 0.431 74 D N 0.481 120.881 120.400 0.001 0.000 2.294 74 D HA 0.096 4.736 4.640 0.000 0.000 0.250 74 D C 1.363 177.654 176.300 -0.015 0.000 1.058 74 D CA -0.625 53.375 54.000 -0.001 0.000 0.950 74 D CB 1.323 42.123 40.800 -0.000 0.000 1.158 74 D HN 0.086 nan 8.370 nan 0.000 0.453 75 V N 1.113 121.017 119.914 -0.018 0.000 2.250 75 V HA -0.305 3.815 4.120 0.000 0.000 0.253 75 V C 2.318 178.373 176.094 -0.066 0.000 1.065 75 V CA 1.725 64.005 62.300 -0.032 0.000 1.039 75 V CB -0.787 31.015 31.823 -0.035 0.000 0.647 75 V HN 0.487 nan 8.190 nan 0.000 0.446 76 V N 0.185 120.028 119.914 -0.119 0.000 2.250 76 V HA -0.361 3.759 4.120 0.000 0.000 0.250 76 V C 2.533 178.579 176.094 -0.081 0.000 1.060 76 V CA 2.595 64.801 62.300 -0.157 0.000 1.030 76 V CB -0.865 30.837 31.823 -0.202 0.000 0.643 76 V HN 0.705 nan 8.190 nan 0.000 0.445 77 E N 0.379 120.550 120.200 -0.049 0.000 2.077 77 E HA -0.195 4.155 4.350 0.000 0.000 0.193 77 E C 1.978 178.571 176.600 -0.011 0.000 0.989 77 E CA 1.717 58.099 56.400 -0.029 0.000 0.800 77 E CB -0.322 29.364 29.700 -0.023 0.000 0.746 77 E HN 0.609 nan 8.360 nan 0.000 0.452 78 I N 1.271 121.840 120.570 -0.001 0.000 2.133 78 I HA -0.235 3.935 4.170 0.000 0.000 0.238 78 I C 2.641 178.771 176.117 0.022 0.000 1.074 78 I CA 1.492 62.807 61.300 0.025 0.000 1.342 78 I CB -0.641 37.376 38.000 0.029 0.000 1.053 78 I HN 0.316 nan 8.210 nan 0.000 0.404 79 I N -0.522 120.050 120.570 0.003 0.000 2.248 79 I HA -0.315 3.855 4.170 0.000 0.000 0.248 79 I C 2.496 178.609 176.117 -0.006 0.000 1.107 79 I CA 1.624 62.924 61.300 0.001 0.000 1.373 79 I CB -0.481 37.504 38.000 -0.024 0.000 1.055 79 I HN 0.143 nan 8.210 nan 0.000 0.418 80 L N 1.826 123.039 121.223 -0.017 0.000 1.970 80 L HA -0.239 4.101 4.340 0.000 0.000 0.212 80 L C 2.431 179.300 176.870 -0.002 0.000 1.071 80 L CA 2.325 57.156 54.840 -0.015 0.000 0.751 80 L CB -1.210 40.836 42.059 -0.021 0.000 0.889 80 L HN 0.367 nan 8.230 nan 0.000 0.432 81 N N -0.866 117.841 118.700 0.011 0.000 2.137 81 N HA -0.213 4.527 4.740 0.000 0.000 0.190 81 N C 1.782 177.311 175.510 0.032 0.000 1.017 81 N CA 1.381 54.448 53.050 0.028 0.000 0.859 81 N CB -0.222 38.299 38.487 0.057 0.000 1.002 81 N HN 0.330 nan 8.380 nan 0.000 0.428 82 L N 0.057 121.302 121.223 0.035 0.000 2.127 82 L HA -0.163 4.177 4.340 0.000 0.000 0.211 82 L C 2.182 179.045 176.870 -0.012 0.000 1.089 82 L CA 0.951 55.807 54.840 0.028 0.000 0.757 82 L CB -0.514 41.572 42.059 0.045 0.000 0.899 82 L HN 0.167 nan 8.230 nan 0.000 0.434 83 K N 0.523 120.911 120.400 -0.021 0.000 2.103 83 K HA -0.236 4.084 4.320 0.000 0.000 0.207 83 K C 1.943 178.521 176.600 -0.036 0.000 1.048 83 K CA 1.413 57.672 56.287 -0.046 0.000 0.930 83 K CB -0.175 32.298 32.500 -0.046 0.000 0.716 83 K HN 0.337 nan 8.250 nan 0.000 0.444 84 E N 0.935 121.125 120.200 -0.017 0.000 2.204 84 E HA -0.124 4.226 4.350 0.000 0.000 0.195 84 E C 0.225 176.814 176.600 -0.018 0.000 0.990 84 E CA 0.073 56.466 56.400 -0.011 0.000 0.821 84 E CB -0.022 29.680 29.700 0.003 0.000 0.750 84 E HN 0.011 nan 8.360 nan 0.000 0.477 85 L N 1.191 122.398 121.223 -0.027 0.000 2.559 85 L HA 0.021 4.361 4.340 0.000 0.000 0.274 85 L C -0.622 176.206 176.870 -0.071 0.000 1.205 85 L CA 0.480 55.287 54.840 -0.054 0.000 0.907 85 L CB 1.156 43.156 42.059 -0.098 0.000 1.153 85 L HN -0.054 nan 8.230 nan 0.000 0.490 86 V N 7.645 127.515 119.914 -0.073 0.000 2.313 86 V HA 0.529 4.649 4.120 0.000 0.000 0.278 86 V C -0.374 175.640 176.094 -0.134 0.000 1.017 86 V CA -0.186 62.062 62.300 -0.087 0.000 0.823 86 V CB 1.442 33.232 31.823 -0.055 0.000 1.010 86 V HN 0.716 nan 8.190 nan 0.000 0.443 87 V N 4.781 124.574 119.914 -0.202 0.000 2.850 87 V HA 0.815 4.935 4.120 0.000 0.000 0.315 87 V C -0.453 175.373 176.094 -0.447 0.000 1.064 87 V CA -0.975 61.146 62.300 -0.298 0.000 0.979 87 V CB 1.847 33.472 31.823 -0.331 0.000 1.039 87 V HN 0.984 nan 8.190 nan 0.000 0.452 88 R N 2.575 122.794 120.500 -0.467 0.000 2.514 88 R HA 0.643 4.983 4.340 0.000 0.000 0.296 88 R C -1.675 174.367 176.300 -0.430 0.000 1.012 88 R CA -0.470 55.353 56.100 -0.461 0.000 0.897 88 R CB 1.383 31.562 30.300 -0.202 0.000 1.184 88 R HN 0.715 nan 8.270 nan 0.000 0.440 89 F N 3.476 123.411 119.950 -0.025 0.000 2.380 89 F HA 0.344 4.871 4.527 0.000 0.000 0.321 89 F C 0.979 176.768 175.800 -0.019 0.000 1.103 89 F CA -0.958 57.027 58.000 -0.025 0.000 1.067 89 F CB 0.778 39.758 39.000 -0.033 0.000 1.265 89 F HN 0.432 nan 8.300 nan 0.000 0.517 90 L N 1.102 122.443 121.223 0.197 0.000 2.575 90 L HA 0.332 4.672 4.340 0.000 0.000 0.228 90 L C -0.574 176.340 176.870 0.073 0.000 1.075 90 L CA 0.622 55.521 54.840 0.097 0.000 0.867 90 L CB -0.443 41.655 42.059 0.065 0.000 1.097 90 L HN 0.750 nan 8.230 nan 0.000 0.485 91 N N -3.157 115.585 118.700 0.069 0.000 2.494 91 N HA 0.420 5.160 4.740 0.000 0.000 0.270 91 N C -2.466 173.043 175.510 -0.001 0.000 1.285 91 N CA -1.852 51.215 53.050 0.028 0.000 0.812 91 N CB 0.003 38.498 38.487 0.012 0.000 1.557 91 N HN -0.400 nan 8.380 nan 0.000 0.487 92 P HA -0.209 nan 4.420 nan 0.000 0.220 92 P C 0.783 178.040 177.300 -0.070 0.000 1.155 92 P CA 1.971 65.048 63.100 -0.039 0.000 0.880 92 P CB 0.059 31.742 31.700 -0.029 0.000 0.790 93 S N -0.956 114.708 115.700 -0.060 0.000 2.441 93 S HA -0.144 4.326 4.470 0.000 0.000 0.242 93 S C 0.938 175.465 174.600 -0.121 0.000 1.018 93 S CA 0.847 59.003 58.200 -0.073 0.000 0.988 93 S CB -0.876 62.294 63.200 -0.050 0.000 0.778 93 S HN 0.186 nan 8.310 nan 0.000 0.498 94 L N 1.892 123.009 121.223 -0.176 0.000 2.407 94 L HA 0.278 4.618 4.340 0.000 0.000 0.261 94 L C 0.762 177.360 176.870 -0.454 0.000 1.108 94 L CA -0.378 54.257 54.840 -0.342 0.000 0.995 94 L CB 0.766 42.549 42.059 -0.461 0.000 1.349 94 L HN 0.058 nan 8.230 nan 0.000 0.423 95 Q N -0.139 119.476 119.800 -0.308 0.000 2.250 95 Q HA 0.067 4.407 4.340 0.000 0.000 0.200 95 Q C 0.738 176.571 176.000 -0.279 0.000 0.941 95 Q CA 0.558 56.205 55.803 -0.259 0.000 0.872 95 Q CB 0.618 29.263 28.738 -0.153 0.000 0.965 95 Q HN 0.445 nan 8.270 nan 0.000 0.480 96 T N 0.025 114.422 114.554 -0.263 0.000 3.335 96 T HA 0.523 4.873 4.350 0.000 0.000 0.321 96 T C -1.650 172.952 174.700 -0.164 0.000 0.960 96 T CA -0.539 61.449 62.100 -0.188 0.000 1.034 96 T CB 0.649 69.463 68.868 -0.090 0.000 1.040 96 T HN -0.115 nan 8.240 nan 0.000 0.454 97 V N 4.566 124.387 119.914 -0.156 0.000 2.628 97 V HA 0.638 4.758 4.120 0.000 0.000 0.306 97 V C 0.338 176.441 176.094 0.015 0.000 1.045 97 V CA -0.702 61.556 62.300 -0.070 0.000 0.905 97 V CB 2.362 34.145 31.823 -0.068 0.000 0.997 97 V HN 0.965 nan 8.190 nan 0.000 0.436 98 T N 5.476 120.048 114.554 0.031 0.000 2.749 98 T HA 0.551 4.901 4.350 0.000 0.000 0.287 98 T C -0.498 174.254 174.700 0.086 0.000 0.970 98 T CA -0.258 61.879 62.100 0.062 0.000 0.980 98 T CB 0.934 69.841 68.868 0.065 0.000 0.924 98 T HN 0.234 nan 8.240 nan 0.000 0.456 99 L N 4.223 125.506 121.223 0.101 0.000 2.312 99 L HA 0.561 4.901 4.340 0.000 0.000 0.281 99 L C -0.569 176.478 176.870 0.295 0.000 1.070 99 L CA -0.195 54.742 54.840 0.161 0.000 0.805 99 L CB 0.831 42.872 42.059 -0.029 0.000 1.174 99 L HN 0.534 nan 8.230 nan 0.000 0.434 100 L N 5.317 126.725 121.223 0.308 0.000 2.365 100 L HA 0.701 5.041 4.340 0.000 0.000 0.273 100 L C -0.960 175.973 176.870 0.105 0.000 1.000 100 L CA -0.673 54.285 54.840 0.196 0.000 0.819 100 L CB 2.095 44.216 42.059 0.104 0.000 1.284 100 L HN 0.469 nan 8.230 nan 0.000 0.418 101 L N 3.518 124.682 121.223 -0.098 0.000 2.588 101 L HA 0.516 4.856 4.340 0.000 0.000 0.263 101 L C -1.523 175.200 176.870 -0.245 0.000 0.935 101 L CA -0.366 54.277 54.840 -0.329 0.000 0.891 101 L CB 1.930 43.390 42.059 -0.998 0.000 1.318 101 L HN 0.651 nan 8.230 nan 0.000 0.409 102 K N 4.607 124.897 120.400 -0.182 0.000 2.507 102 K HA 0.908 5.228 4.320 0.000 0.000 0.251 102 K C -1.884 174.641 176.600 -0.125 0.000 0.943 102 K CA -0.306 55.899 56.287 -0.137 0.000 0.794 102 K CB 2.138 34.583 32.500 -0.092 0.000 1.188 102 K HN 0.725 nan 8.250 nan 0.000 0.428 103 A N 3.344 126.093 122.820 -0.118 0.000 2.574 103 A HA 0.592 4.912 4.320 0.000 0.000 0.297 103 A C -1.541 175.996 177.584 -0.079 0.000 1.062 103 A CA -0.669 51.309 52.037 -0.098 0.000 0.686 103 A CB 1.888 20.819 19.000 -0.114 0.000 1.285 103 A HN 0.818 nan 8.150 nan 0.000 0.403 104 E N -0.160 120.002 120.200 -0.062 0.000 2.440 104 E HA 0.684 5.034 4.350 0.000 0.000 0.263 104 E C 0.404 176.979 176.600 -0.043 0.000 0.938 104 E CA 0.345 56.715 56.400 -0.050 0.000 0.831 104 E CB 1.949 31.624 29.700 -0.042 0.000 1.456 104 E HN 2.239 nan 8.360 nan 0.000 0.427 105 G N 0.606 109.386 108.800 -0.034 0.000 2.752 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.234 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.234 105 G C -2.304 172.579 174.900 -0.028 0.000 1.367 105 G CA -0.448 44.635 45.100 -0.028 0.000 0.879 105 G HN 0.469 nan 8.290 nan 0.000 0.563 106 P HA 0.229 nan 4.420 nan 0.000 0.232 106 P C -0.151 177.133 177.300 -0.026 0.000 1.738 106 P CA 0.759 63.847 63.100 -0.020 0.000 0.948 106 P CB -0.582 31.110 31.700 -0.014 0.000 1.943 107 K N -1.083 119.295 120.400 -0.037 0.000 2.435 107 K HA 0.473 4.793 4.320 0.000 0.000 0.251 107 K C -0.672 175.884 176.600 -0.073 0.000 0.954 107 K CA -0.968 55.289 56.287 -0.050 0.000 0.820 107 K CB 2.166 34.634 32.500 -0.054 0.000 1.292 107 K HN -0.106 nan 8.250 nan 0.000 0.436 108 E N 1.745 121.889 120.200 -0.094 0.000 2.259 108 E HA 0.114 4.464 4.350 0.000 0.000 0.281 108 E C -0.621 175.861 176.600 -0.196 0.000 1.037 108 E CA -0.613 55.682 56.400 -0.173 0.000 0.854 108 E CB 1.689 31.279 29.700 -0.182 0.000 1.051 108 E HN 0.299 nan 8.360 nan 0.000 0.409 109 V N 5.775 125.547 119.914 -0.238 0.000 2.339 109 V HA 0.081 4.201 4.120 0.000 0.000 0.261 109 V C 0.486 176.471 176.094 -0.182 0.000 1.058 109 V CA -0.236 61.952 62.300 -0.187 0.000 0.897 109 V CB -0.025 31.705 31.823 -0.154 0.000 1.052 109 V HN 0.424 nan 8.190 nan 0.000 0.480 110 K N 3.127 123.456 120.400 -0.120 0.000 2.106 110 K HA 0.599 4.919 4.320 0.000 0.000 0.246 110 K C 1.203 177.837 176.600 0.057 0.000 0.987 110 K CA -0.272 55.989 56.287 -0.043 0.000 0.904 110 K CB 1.642 34.122 32.500 -0.033 0.000 1.071 110 K HN 0.501 nan 8.250 nan 0.000 0.453 111 A N 1.342 124.247 122.820 0.142 0.000 2.216 111 A HA -0.135 4.185 4.320 0.000 0.000 0.214 111 A C 1.710 179.472 177.584 0.296 0.000 1.160 111 A CA 0.962 53.182 52.037 0.305 0.000 0.725 111 A CB -0.521 18.583 19.000 0.172 0.000 0.784 111 A HN 0.738 nan 8.150 nan 0.000 0.472 112 R N -1.187 119.403 120.500 0.150 0.000 2.317 112 R HA 0.090 4.430 4.340 0.000 0.000 0.208 112 R C -0.133 176.224 176.300 0.095 0.000 0.914 112 R CA 0.705 56.871 56.100 0.111 0.000 1.060 112 R CB -0.161 30.171 30.300 0.055 0.000 1.015 112 R HN 0.214 nan 8.270 nan 0.000 0.498 113 D N 0.587 121.028 120.400 0.068 0.000 2.349 113 D HA 0.048 4.688 4.640 0.000 0.000 0.215 113 D C -0.341 175.924 176.300 -0.058 0.000 1.016 113 D CA 0.244 54.225 54.000 -0.030 0.000 0.870 113 D CB 0.052 40.785 40.800 -0.112 0.000 0.917 113 D HN 0.086 nan 8.370 nan 0.000 0.524 114 F N 1.534 121.480 119.950 -0.007 0.000 2.529 114 F HA 0.035 4.562 4.527 0.000 0.000 0.365 114 F C 0.650 176.453 175.800 0.004 0.000 1.102 114 F CA -1.032 56.969 58.000 0.001 0.000 1.271 114 F CB 0.451 39.456 39.000 0.009 0.000 1.120 114 F HN -0.170 nan 8.300 nan 0.000 0.579 115 L N 3.564 124.885 121.223 0.163 0.000 2.462 115 L HA 0.379 4.719 4.340 0.000 0.000 0.272 115 L C -2.583 174.359 176.870 0.121 0.000 1.166 115 L CA -2.200 52.703 54.840 0.105 0.000 0.880 115 L CB -1.139 40.960 42.059 0.067 0.000 1.142 115 L HN 0.274 nan 8.230 nan 0.000 0.473 116 P HA 0.112 nan 4.420 nan 0.000 0.264 116 P C -0.598 176.742 177.300 0.065 0.000 1.183 116 P CA 0.014 63.158 63.100 0.073 0.000 0.763 116 P CB 0.701 32.433 31.700 0.052 0.000 0.807 117 V N 3.190 123.143 119.914 0.066 0.000 2.472 117 V HA 0.333 4.453 4.120 0.000 0.000 0.290 117 V C 1.392 177.518 176.094 0.053 0.000 1.037 117 V CA 0.067 62.404 62.300 0.062 0.000 0.908 117 V CB 0.948 32.816 31.823 0.076 0.000 0.985 117 V HN 0.740 nan 8.190 nan 0.000 0.454 118 A N 3.989 126.834 122.820 0.042 0.000 1.879 118 A HA -0.275 4.045 4.320 0.000 0.000 0.222 118 A C 1.337 178.946 177.584 0.041 0.000 1.368 118 A CA 2.831 54.889 52.037 0.035 0.000 0.707 118 A CB -0.789 18.226 19.000 0.024 0.000 0.846 118 A HN 0.959 nan 8.150 nan 0.000 0.468 119 D N -1.708 118.722 120.400 0.050 0.000 2.342 119 D HA 0.364 5.004 4.640 0.000 0.000 0.221 119 D C -0.280 176.087 176.300 0.112 0.000 1.101 119 D CA -0.068 53.971 54.000 0.065 0.000 0.837 119 D CB 0.340 41.172 40.800 0.053 0.000 0.938 119 D HN 0.168 nan 8.370 nan 0.000 0.508 120 V N 1.025 121.011 119.914 0.120 0.000 2.472 120 V HA 0.294 4.414 4.120 0.000 0.000 0.290 120 V C 0.018 176.145 176.094 0.055 0.000 1.037 120 V CA -0.783 61.608 62.300 0.152 0.000 0.908 120 V CB 1.976 33.913 31.823 0.190 0.000 0.985 120 V HN 0.092 nan 8.190 nan 0.000 0.454 121 E N 4.400 124.598 120.200 -0.003 0.000 2.238 121 E HA 0.465 4.815 4.350 0.000 0.000 0.267 121 E C -1.601 174.958 176.600 -0.069 0.000 0.887 121 E CA -0.803 55.581 56.400 -0.027 0.000 0.769 121 E CB 1.814 31.498 29.700 -0.026 0.000 1.187 121 E HN 0.464 nan 8.360 nan 0.000 0.416 122 I N 6.545 127.087 120.570 -0.046 0.000 2.337 122 I HA 0.085 4.255 4.170 0.000 0.000 0.285 122 I C 1.000 177.094 176.117 -0.038 0.000 1.041 122 I CA -0.496 60.769 61.300 -0.059 0.000 1.199 122 I CB 0.913 38.891 38.000 -0.037 0.000 1.370 122 I HN 0.728 nan 8.210 nan 0.000 0.470 123 M N 2.262 121.832 119.600 -0.050 0.000 2.561 123 M HA 0.170 4.650 4.480 0.000 0.000 0.238 123 M C 0.213 176.503 176.300 -0.016 0.000 1.131 123 M CA 0.642 55.925 55.300 -0.028 0.000 1.046 123 M CB -0.668 31.913 32.600 -0.031 0.000 1.532 123 M HN 0.277 nan 8.290 nan 0.000 0.497 124 N N 2.476 121.163 118.700 -0.022 0.000 3.114 124 N HA 0.282 5.022 4.740 0.000 0.000 0.289 124 N C -2.193 173.324 175.510 0.012 0.000 1.519 124 N CA -1.457 51.590 53.050 -0.005 0.000 1.026 124 N CB 1.019 39.496 38.487 -0.016 0.000 1.306 124 N HN 0.068 nan 8.380 nan 0.000 0.495 125 P HA 0.008 nan 4.420 nan 0.000 0.212 125 P C 0.536 177.860 177.300 0.041 0.000 1.179 125 P CA 0.951 64.072 63.100 0.034 0.000 0.898 125 P CB 0.436 32.151 31.700 0.026 0.000 0.775 126 D N -0.385 120.035 120.400 0.033 0.000 2.403 126 D HA -0.053 4.587 4.640 0.000 0.000 0.227 126 D C 0.626 176.958 176.300 0.053 0.000 0.995 126 D CA 0.262 54.283 54.000 0.035 0.000 0.928 126 D CB -0.351 40.468 40.800 0.032 0.000 0.887 126 D HN 0.088 nan 8.370 nan 0.000 0.529 127 L N 2.545 123.804 121.223 0.060 0.000 2.562 127 L HA -0.058 4.282 4.340 0.000 0.000 0.271 127 L C 0.191 177.131 176.870 0.117 0.000 1.167 127 L CA 0.041 54.930 54.840 0.082 0.000 0.917 127 L CB 0.040 42.140 42.059 0.068 0.000 1.187 127 L HN -0.002 nan 8.230 nan 0.000 0.482 128 H N 6.588 125.674 119.070 0.027 0.000 2.955 128 H HA 0.102 4.658 4.556 0.000 0.000 0.290 128 H C 0.568 175.914 175.328 0.029 0.000 1.047 128 H CA -0.102 55.960 56.048 0.024 0.000 1.484 128 H CB 0.798 30.567 29.762 0.013 0.000 1.501 128 H HN 0.654 nan 8.280 nan 0.000 0.521 129 I N 3.342 124.043 120.570 0.219 0.000 2.810 129 I HA 0.259 4.429 4.170 0.000 0.000 0.262 129 I C 0.919 177.184 176.117 0.246 0.000 1.131 129 I CA 0.471 61.898 61.300 0.211 0.000 1.453 129 I CB -0.899 37.177 38.000 0.127 0.000 1.161 129 I HN 0.548 nan 8.210 nan 0.000 0.444 130 A N 0.222 123.133 122.820 0.152 0.000 2.590 130 A HA 0.603 4.923 4.320 0.000 0.000 0.296 130 A C -0.698 176.925 177.584 0.065 0.000 1.050 130 A CA -0.411 51.741 52.037 0.192 0.000 0.697 130 A CB 0.507 19.549 19.000 0.071 0.000 1.277 130 A HN 0.030 nan 8.150 nan 0.000 0.411 131 T N 1.881 116.536 114.554 0.170 0.000 2.794 131 T HA 0.588 4.938 4.350 0.000 0.000 0.280 131 T C -0.712 174.005 174.700 0.028 0.000 0.987 131 T CA -0.170 61.973 62.100 0.071 0.000 0.993 131 T CB 0.696 69.652 68.868 0.147 0.000 0.939 131 T HN 0.408 nan 8.240 nan 0.000 0.449 132 L N 3.296 124.515 121.223 -0.008 0.000 2.296 132 L HA 0.520 4.860 4.340 0.000 0.000 0.286 132 L C 0.451 177.315 176.870 -0.009 0.000 1.023 132 L CA -0.593 54.239 54.840 -0.013 0.000 0.812 132 L CB 1.461 43.501 42.059 -0.031 0.000 1.223 132 L HN 0.594 nan 8.230 nan 0.000 0.421 133 E N 2.013 122.211 120.200 -0.004 0.000 3.196 133 E HA 0.143 4.493 4.350 0.000 0.000 0.268 133 E C -0.297 176.298 176.600 -0.009 0.000 1.430 133 E CA -0.233 56.165 56.400 -0.003 0.000 1.176 133 E CB 0.490 30.190 29.700 0.000 0.000 1.228 133 E HN 0.338 nan 8.360 nan 0.000 0.730 134 E N -0.175 120.020 120.200 -0.007 0.000 2.415 134 E HA 0.203 4.553 4.350 0.000 0.000 0.263 134 E C 0.051 176.644 176.600 -0.011 0.000 0.995 134 E CA 1.064 57.458 56.400 -0.009 0.000 0.915 134 E CB 0.242 29.938 29.700 -0.007 0.000 0.951 134 E HN 0.740 nan 8.360 nan 0.000 0.449 135 G N 3.099 111.890 108.800 -0.015 0.000 2.338 135 G HA2 -0.232 3.728 3.960 0.000 0.000 0.296 135 G HA3 -0.232 3.728 3.960 0.000 0.000 0.296 135 G C 0.537 175.425 174.900 -0.019 0.000 1.040 135 G CA 0.276 45.366 45.100 -0.017 0.000 1.004 135 G HN 0.628 nan 8.290 nan 0.000 0.509 136 G N -0.120 108.667 108.800 -0.023 0.000 2.350 136 G HA2 0.523 4.483 3.960 0.000 0.000 0.306 136 G HA3 0.523 4.483 3.960 0.000 0.000 0.306 136 G C 0.270 175.149 174.900 -0.035 0.000 1.094 136 G CA -0.665 44.420 45.100 -0.026 0.000 0.953 136 G HN 0.386 nan 8.290 nan 0.000 0.420 137 R N 3.652 124.130 120.500 -0.037 0.000 2.205 137 R HA 0.297 4.637 4.340 0.000 0.000 0.342 137 R C -1.276 174.989 176.300 -0.058 0.000 1.058 137 R CA -0.507 55.565 56.100 -0.047 0.000 0.904 137 R CB 0.547 30.822 30.300 -0.042 0.000 1.089 137 R HN 0.500 nan 8.270 nan 0.000 0.471 138 L N 5.276 126.456 121.223 -0.072 0.000 2.406 138 L HA 0.461 4.801 4.340 0.000 0.000 0.270 138 L C -1.504 175.300 176.870 -0.111 0.000 0.982 138 L CA -0.500 54.288 54.840 -0.087 0.000 0.843 138 L CB 1.383 43.394 42.059 -0.082 0.000 1.225 138 L HN 0.503 nan 8.230 nan 0.000 0.412 139 N N 6.889 125.514 118.700 -0.126 0.000 2.310 139 N HA 0.716 5.456 4.740 0.000 0.000 0.292 139 N C -1.404 174.004 175.510 -0.171 0.000 1.049 139 N CA -0.339 52.628 53.050 -0.139 0.000 0.849 139 N CB 2.077 40.491 38.487 -0.122 0.000 1.532 139 N HN 0.762 nan 8.380 nan 0.000 0.479 140 M N 0.404 119.921 119.600 -0.139 0.000 2.773 140 M HA 0.520 5.000 4.480 0.000 0.000 0.270 140 M C -1.686 174.615 176.300 0.002 0.000 1.238 140 M CA -0.861 54.371 55.300 -0.114 0.000 0.832 140 M CB 2.559 35.117 32.600 -0.071 0.000 1.672 140 M HN 0.272 nan 8.290 nan 0.000 0.480 141 E N 1.696 121.943 120.200 0.080 0.000 2.244 141 E HA 0.545 4.895 4.350 0.000 0.000 0.260 141 E C -1.154 175.559 176.600 0.189 0.000 0.884 141 E CA -0.865 55.631 56.400 0.160 0.000 0.777 141 E CB 2.475 32.274 29.700 0.165 0.000 1.197 141 E HN 0.718 nan 8.360 nan 0.000 0.416 142 V N 0.837 120.879 119.914 0.214 0.000 2.394 142 V HA 0.577 4.697 4.120 0.000 0.000 0.282 142 V C 0.203 176.358 176.094 0.101 0.000 1.031 142 V CA -0.986 61.407 62.300 0.156 0.000 0.881 142 V CB 1.466 33.380 31.823 0.152 0.000 0.982 142 V HN 0.725 nan 8.190 nan 0.000 0.451 143 R N 3.399 123.952 120.500 0.088 0.000 2.404 143 R HA 0.778 5.118 4.340 0.000 0.000 0.291 143 R C -1.418 174.921 176.300 0.066 0.000 1.025 143 R CA -0.391 55.752 56.100 0.072 0.000 0.991 143 R CB 1.761 32.104 30.300 0.072 0.000 1.053 143 R HN 0.749 nan 8.270 nan 0.000 0.479 144 V N 3.243 123.208 119.914 0.086 0.000 2.709 144 V HA 0.400 4.520 4.120 0.000 0.000 0.308 144 V C -1.025 175.176 176.094 0.179 0.000 1.062 144 V CA -0.858 61.530 62.300 0.148 0.000 0.901 144 V CB 2.208 34.150 31.823 0.199 0.000 1.003 144 V HN 0.867 nan 8.190 nan 0.000 0.425 145 D N 0.995 121.521 120.400 0.210 0.000 2.559 145 D HA 0.631 5.271 4.640 0.000 0.000 0.250 145 D C -0.637 175.724 176.300 0.102 0.000 1.135 145 D CA -0.833 53.230 54.000 0.105 0.000 0.955 145 D CB 1.773 42.587 40.800 0.024 0.000 1.442 145 D HN 0.682 nan 8.370 nan 0.000 0.471 146 R N 0.064 120.520 120.500 -0.073 0.000 2.229 146 R HA 0.815 5.155 4.340 0.000 0.000 0.332 146 R C -0.153 175.777 176.300 -0.617 0.000 0.989 146 R CA -0.743 55.250 56.100 -0.178 0.000 0.842 146 R CB 1.347 31.646 30.300 -0.002 0.000 1.119 146 R HN 0.405 nan 8.270 nan 0.000 0.456 147 G N 1.294 109.355 108.800 -1.232 0.000 2.975 147 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 147 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 147 G C -1.140 173.346 174.900 -0.690 0.000 1.334 147 G CA -0.403 43.805 45.100 -1.487 0.000 0.843 147 G HN 0.670 nan 8.290 nan 0.000 0.548 148 V N -2.583 117.261 119.914 -0.116 0.000 2.709 148 V HA 0.903 5.023 4.120 0.000 0.000 0.308 148 V C 0.740 177.053 176.094 0.365 0.000 1.062 148 V CA 0.580 62.978 62.300 0.162 0.000 0.901 148 V CB 0.744 32.607 31.823 0.067 0.000 1.003 148 V HN 2.703 nan 8.190 nan 0.000 0.425 149 G N 3.233 112.204 108.800 0.286 0.000 2.512 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 149 G C -0.852 174.167 174.900 0.199 0.000 1.199 149 G CA 0.613 45.847 45.100 0.224 0.000 0.941 149 G HN 2.083 nan 8.290 nan 0.000 0.569 150 Y N -0.463 119.833 120.300 -0.006 0.000 2.361 150 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 150 Y C -0.327 175.505 175.900 -0.113 0.000 0.965 150 Y CA -0.893 57.132 58.100 -0.124 0.000 1.091 150 Y CB 2.142 40.556 38.460 -0.075 0.000 1.182 150 Y HN 0.553 nan 8.280 nan 0.000 0.450 151 V N 8.504 128.256 119.914 -0.270 0.000 2.325 151 V HA 0.336 4.456 4.120 0.000 0.000 0.280 151 V C -2.335 173.719 176.094 -0.066 0.000 1.016 151 V CA -2.215 60.040 62.300 -0.075 0.000 0.818 151 V CB 1.188 32.960 31.823 -0.084 0.000 1.019 151 V HN 0.710 nan 8.190 nan 0.000 0.434 152 P HA -0.000 nan 4.420 nan 0.000 0.264 152 P C 0.927 178.321 177.300 0.158 0.000 1.179 152 P CA 0.405 63.609 63.100 0.174 0.000 0.763 152 P CB 0.786 32.596 31.700 0.182 0.000 0.806 153 A N 3.421 126.314 122.820 0.122 0.000 1.948 153 A HA -0.266 4.054 4.320 0.000 0.000 0.220 153 A C 2.021 179.549 177.584 -0.093 0.000 1.177 153 A CA 2.011 54.115 52.037 0.112 0.000 0.636 153 A CB -1.145 17.896 19.000 0.069 0.000 0.815 153 A HN 0.698 nan 8.150 nan 0.000 0.449 154 E N -0.978 119.212 120.200 -0.017 0.000 2.418 154 E HA -0.160 4.190 4.350 0.000 0.000 0.197 154 E C 1.766 178.338 176.600 -0.047 0.000 1.026 154 E CA 1.036 57.409 56.400 -0.045 0.000 0.862 154 E CB 0.017 29.720 29.700 0.005 0.000 0.799 154 E HN 0.447 nan 8.360 nan 0.000 0.518 155 K N -0.010 120.395 120.400 0.008 0.000 2.021 155 K HA -0.124 4.196 4.320 0.000 0.000 0.205 155 K C 1.977 178.604 176.600 0.045 0.000 1.047 155 K CA 2.069 58.387 56.287 0.053 0.000 0.943 155 K CB -0.241 32.331 32.500 0.121 0.000 0.725 155 K HN 0.431 nan 8.250 nan 0.000 0.439 156 H N -2.763 116.321 119.070 0.023 0.000 2.344 156 H HA 0.280 4.836 4.556 0.000 0.000 0.307 156 H C 0.731 176.073 175.328 0.023 0.000 1.057 156 H CA 0.567 56.633 56.048 0.030 0.000 1.373 156 H CB -0.551 29.235 29.762 0.039 0.000 1.421 156 H HN 0.144 nan 8.280 nan 0.000 0.532 157 G N 2.479 110.663 108.800 -1.028 0.000 2.387 157 G HA2 -0.226 3.734 3.960 0.000 0.000 0.270 157 G HA3 -0.226 3.734 3.960 0.000 0.000 0.270 157 G C -0.337 174.471 174.900 -0.154 0.000 0.957 157 G CA 0.262 45.057 45.100 -0.509 0.000 1.352 157 G HN 0.379 nan 8.290 nan 0.000 0.457 158 I N 0.817 121.395 120.570 0.014 0.000 2.638 158 I HA 0.221 4.391 4.170 0.000 0.000 0.286 158 I C 1.021 177.160 176.117 0.038 0.000 1.088 158 I CA 0.234 61.605 61.300 0.119 0.000 1.397 158 I CB 1.242 39.367 38.000 0.207 0.000 1.414 158 I HN 0.423 nan 8.210 nan 0.000 0.566 159 K N 4.679 125.092 120.400 0.022 0.000 3.022 159 K HA 0.218 4.538 4.320 0.000 0.000 0.178 159 K C -0.020 176.569 176.600 -0.020 0.000 1.089 159 K CA -0.501 55.779 56.287 -0.011 0.000 0.916 159 K CB 0.917 33.405 32.500 -0.020 0.000 1.159 159 K HN 0.370 nan 8.250 nan 0.000 0.592 160 D N 1.379 121.772 120.400 -0.012 0.000 2.081 160 D HA -0.098 4.542 4.640 0.000 0.000 0.194 160 D C 0.320 176.579 176.300 -0.068 0.000 0.986 160 D CA 1.457 55.447 54.000 -0.017 0.000 0.837 160 D CB 0.291 41.099 40.800 0.014 0.000 0.985 160 D HN 0.089 nan 8.370 nan 0.000 0.448 161 R N 0.582 120.993 120.500 -0.148 0.000 2.346 161 R HA 0.248 4.588 4.340 0.000 0.000 0.311 161 R C 1.225 177.366 176.300 -0.266 0.000 0.983 161 R CA -0.296 55.632 56.100 -0.286 0.000 0.880 161 R CB 0.876 30.767 30.300 -0.683 0.000 1.100 161 R HN 0.172 nan 8.270 nan 0.000 0.453 162 I N -0.190 120.264 120.570 -0.193 0.000 2.502 162 I HA -0.293 3.877 4.170 0.000 0.000 0.258 162 I C 0.054 176.086 176.117 -0.141 0.000 1.172 162 I CA 1.716 62.937 61.300 -0.130 0.000 1.430 162 I CB -0.079 37.869 38.000 -0.086 0.000 1.086 162 I HN 0.452 nan 8.210 nan 0.000 0.440 163 N N 1.564 120.117 118.700 -0.245 0.000 2.230 163 N HA 0.402 5.142 4.740 0.000 0.000 0.202 163 N C 0.506 175.930 175.510 -0.144 0.000 1.119 163 N CA 0.396 53.346 53.050 -0.167 0.000 0.851 163 N CB 0.237 38.656 38.487 -0.113 0.000 0.990 163 N HN 0.510 nan 8.380 nan 0.000 0.497 164 A N 1.162 123.840 122.820 -0.237 0.000 2.280 164 A HA 0.582 4.902 4.320 0.000 0.000 0.268 164 A C 0.194 177.801 177.584 0.039 0.000 1.111 164 A CA -0.573 51.433 52.037 -0.051 0.000 0.814 164 A CB 0.070 19.026 19.000 -0.075 0.000 1.093 164 A HN 0.361 nan 8.150 nan 0.000 0.498 165 I N -1.950 118.674 120.570 0.090 0.000 2.406 165 I HA 0.526 4.696 4.170 0.000 0.000 0.290 165 I C -2.915 173.244 176.117 0.070 0.000 0.999 165 I CA -2.568 58.776 61.300 0.074 0.000 1.124 165 I CB 1.980 40.026 38.000 0.076 0.000 1.289 165 I HN 0.169 nan 8.210 nan 0.000 0.441 166 P HA 0.269 nan 4.420 nan 0.000 0.280 166 P C -0.758 176.599 177.300 0.096 0.000 1.244 166 P CA -0.208 62.938 63.100 0.076 0.000 0.784 166 P CB 1.448 33.096 31.700 -0.087 0.000 0.913 167 V N 0.820 120.828 119.914 0.158 0.000 2.769 167 V HA 0.389 4.509 4.120 0.000 0.000 0.312 167 V C -0.116 176.013 176.094 0.059 0.000 1.061 167 V CA -1.095 61.250 62.300 0.076 0.000 0.931 167 V CB 1.756 33.587 31.823 0.015 0.000 1.010 167 V HN 0.365 nan 8.190 nan 0.000 0.433 168 D N 2.485 122.867 120.400 -0.029 0.000 2.533 168 D HA 0.280 4.920 4.640 0.000 0.000 0.236 168 D C 0.355 176.382 176.300 -0.454 0.000 1.137 168 D CA 0.568 54.454 54.000 -0.191 0.000 0.867 168 D CB 1.370 42.087 40.800 -0.138 0.000 1.170 168 D HN 0.946 nan 8.370 nan 0.000 0.474 169 A N 2.106 124.496 122.820 -0.716 0.000 2.302 169 A HA 0.361 4.681 4.320 0.000 0.000 0.295 169 A C 0.460 177.355 177.584 -1.148 0.000 1.235 169 A CA -0.780 50.662 52.037 -0.990 0.000 0.876 169 A CB 0.377 18.515 19.000 -1.436 0.000 1.133 169 A HN 0.424 nan 8.150 nan 0.000 0.533 170 V N 1.248 120.726 119.914 -0.726 0.000 2.169 170 V HA 0.358 4.478 4.120 0.000 0.000 0.271 170 V C 0.487 176.486 176.094 -0.158 0.000 1.372 170 V CA -0.380 61.671 62.300 -0.415 0.000 1.348 170 V CB -1.611 30.093 31.823 -0.197 0.000 1.379 170 V HN 0.643 nan 8.190 nan 0.000 0.491 171 F N 1.235 121.131 119.950 -0.089 0.000 2.014 171 F HA 0.022 4.549 4.527 0.000 0.000 0.295 171 F C 2.085 177.879 175.800 -0.011 0.000 1.145 171 F CA 1.259 59.233 58.000 -0.043 0.000 1.178 171 F CB -1.044 37.939 39.000 -0.029 0.000 0.972 171 F HN 0.482 nan 8.300 nan 0.000 0.476 172 S N 2.383 118.214 115.700 0.217 0.000 2.810 172 S HA -0.056 4.414 4.470 0.000 0.000 0.329 172 S C -1.766 172.892 174.600 0.097 0.000 1.231 172 S CA -0.873 57.408 58.200 0.134 0.000 1.042 172 S CB 0.324 63.594 63.200 0.117 0.000 0.756 172 S HN -0.076 nan 8.310 nan 0.000 0.504 173 P HA 0.168 nan 4.420 nan 0.000 0.255 173 P C -0.709 176.634 177.300 0.072 0.000 1.248 173 P CA 0.004 63.138 63.100 0.058 0.000 0.807 173 P CB 0.177 31.900 31.700 0.039 0.000 1.150 174 V N 1.385 121.348 119.914 0.082 0.000 2.439 174 V HA 0.240 4.360 4.120 0.000 0.000 0.282 174 V C 1.401 177.560 176.094 0.109 0.000 1.039 174 V CA -0.533 61.828 62.300 0.102 0.000 0.913 174 V CB 1.793 33.667 31.823 0.084 0.000 0.983 174 V HN -0.052 nan 8.190 nan 0.000 0.460 175 R N 3.527 124.112 120.500 0.142 0.000 2.048 175 R HA 0.228 4.568 4.340 0.000 0.000 0.221 175 R C 0.635 176.996 176.300 0.101 0.000 1.174 175 R CA 0.915 57.074 56.100 0.098 0.000 0.971 175 R CB -0.237 30.099 30.300 0.060 0.000 0.863 175 R HN 0.816 nan 8.270 nan 0.000 0.439 176 R N -0.114 120.518 120.500 0.220 0.000 2.817 176 R HA 0.690 5.030 4.340 0.000 0.000 0.268 176 R C -0.967 175.603 176.300 0.450 0.000 1.027 176 R CA -1.037 55.215 56.100 0.254 0.000 0.928 176 R CB 1.844 32.202 30.300 0.096 0.000 1.228 176 R HN -0.051 nan 8.270 nan 0.000 0.469 177 V N -2.909 117.201 119.914 0.327 0.000 2.733 177 V HA 0.933 5.053 4.120 0.000 0.000 0.306 177 V C -0.916 175.307 176.094 0.214 0.000 1.084 177 V CA -0.760 61.658 62.300 0.195 0.000 0.905 177 V CB 1.472 33.301 31.823 0.011 0.000 1.010 177 V HN 1.074 nan 8.190 nan 0.000 0.424 178 A N 5.510 128.450 122.820 0.199 0.000 2.393 178 A HA 1.018 5.338 4.320 0.000 0.000 0.306 178 A C -0.895 176.910 177.584 0.369 0.000 1.050 178 A CA -0.691 51.540 52.037 0.324 0.000 0.724 178 A CB 1.506 20.709 19.000 0.339 0.000 1.248 178 A HN 1.882 nan 8.150 nan 0.000 0.424 179 F N -0.118 119.872 119.950 0.065 0.000 2.578 179 F HA 0.815 5.343 4.527 0.000 0.000 0.311 179 F C -0.607 175.225 175.800 0.053 0.000 1.094 179 F CA -0.959 57.072 58.000 0.051 0.000 0.923 179 F CB 1.612 40.633 39.000 0.035 0.000 1.230 179 F HN 0.504 nan 8.300 nan 0.000 0.450 180 Q N 1.973 121.777 119.800 0.006 0.000 2.372 180 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 180 Q C -1.502 174.448 176.000 -0.082 0.000 1.078 180 Q CA -1.227 54.508 55.803 -0.113 0.000 0.806 180 Q CB 3.677 32.403 28.738 -0.020 0.000 1.332 180 Q HN 0.673 nan 8.270 nan 0.000 0.435 181 V N 2.814 122.657 119.914 -0.119 0.000 2.250 181 V HA 0.199 4.319 4.120 0.000 0.000 0.268 181 V C -0.552 175.523 176.094 -0.033 0.000 1.043 181 V CA -0.355 61.910 62.300 -0.059 0.000 0.814 181 V CB 0.732 32.511 31.823 -0.073 0.000 1.072 181 V HN 0.689 nan 8.190 nan 0.000 0.451 182 E N 1.983 122.177 120.200 -0.010 0.000 2.318 182 E HA 0.324 4.674 4.350 0.000 0.000 0.265 182 E C -0.837 175.766 176.600 0.005 0.000 1.069 182 E CA -0.723 55.676 56.400 -0.002 0.000 0.893 182 E CB 1.042 30.746 29.700 0.007 0.000 1.076 182 E HN 0.457 nan 8.360 nan 0.000 0.414 183 D N 0.913 121.315 120.400 0.003 0.000 2.256 183 D HA 0.187 4.827 4.640 0.000 0.000 0.250 183 D C -0.479 175.826 176.300 0.009 0.000 1.093 183 D CA 0.185 54.188 54.000 0.005 0.000 0.882 183 D CB 1.599 42.400 40.800 0.001 0.000 1.185 183 D HN 0.169 nan 8.370 nan 0.000 0.437 184 T N 0.668 115.229 114.554 0.011 0.000 2.907 184 T HA 0.431 4.781 4.350 0.000 0.000 0.292 184 T C -0.591 174.114 174.700 0.009 0.000 1.043 184 T CA -0.854 61.254 62.100 0.013 0.000 1.003 184 T CB 1.381 70.260 68.868 0.019 0.000 1.084 184 T HN 0.319 nan 8.240 nan 0.000 0.483 185 R N 3.098 123.604 120.500 0.009 0.000 2.457 185 R HA 0.737 5.077 4.340 0.000 0.000 0.284 185 R C -1.385 174.919 176.300 0.007 0.000 1.024 185 R CA -0.667 55.437 56.100 0.006 0.000 1.025 185 R CB 0.740 31.043 30.300 0.005 0.000 1.063 185 R HN 0.596 nan 8.270 nan 0.000 0.493 186 L N 5.110 126.336 121.223 0.005 0.000 2.666 186 L HA 0.292 4.632 4.340 0.000 0.000 0.258 186 L C 0.533 177.404 176.870 0.002 0.000 0.991 186 L CA 0.139 54.982 54.840 0.005 0.000 0.916 186 L CB 1.255 43.318 42.059 0.006 0.000 1.199 186 L HN 1.010 nan 8.230 nan 0.000 0.439 187 G N 2.633 111.435 108.800 0.002 0.000 2.689 187 G HA2 -0.455 3.505 3.960 0.000 0.000 0.371 187 G HA3 -0.455 3.505 3.960 0.000 0.000 0.371 187 G C 0.720 175.620 174.900 -0.001 0.000 1.062 187 G CA 1.330 46.431 45.100 0.001 0.000 0.873 187 G HN 0.722 nan 8.290 nan 0.000 0.697 188 Q N 0.599 120.398 119.800 -0.002 0.000 1.991 188 Q HA -0.208 4.132 4.340 0.000 0.000 0.213 188 Q C 1.719 177.717 176.000 -0.005 0.000 1.022 188 Q CA 2.204 58.005 55.803 -0.003 0.000 0.877 188 Q CB -0.249 28.486 28.738 -0.005 0.000 0.970 188 Q HN 0.817 nan 8.270 nan 0.000 0.414 189 R N -0.234 120.263 120.500 -0.005 0.000 2.598 189 R HA 0.337 4.677 4.340 0.000 0.000 0.279 189 R C 0.196 176.493 176.300 -0.005 0.000 0.984 189 R CA -0.149 55.946 56.100 -0.007 0.000 0.999 189 R CB 1.080 31.373 30.300 -0.011 0.000 1.114 189 R HN -0.103 nan 8.270 nan 0.000 0.493 190 T N -0.708 113.842 114.554 -0.005 0.000 2.969 190 T HA -0.058 4.292 4.350 0.000 0.000 0.250 190 T C 0.060 174.758 174.700 -0.004 0.000 1.021 190 T CA 0.118 62.216 62.100 -0.003 0.000 1.003 190 T CB 0.019 68.885 68.868 -0.003 0.000 1.040 190 T HN 0.771 nan 8.240 nan 0.000 0.492 191 D N 2.425 122.820 120.400 -0.008 0.000 2.745 191 D HA 0.138 4.778 4.640 0.000 0.000 0.229 191 D C -0.107 176.187 176.300 -0.010 0.000 1.088 191 D CA 0.054 54.048 54.000 -0.010 0.000 1.054 191 D CB -0.561 40.230 40.800 -0.015 0.000 1.132 191 D HN 0.323 nan 8.370 nan 0.000 0.464 192 L N 0.306 121.527 121.223 -0.002 0.000 2.319 192 L HA 0.371 4.711 4.340 0.000 0.000 0.267 192 L C -0.126 176.753 176.870 0.014 0.000 1.011 192 L CA -1.078 53.765 54.840 0.004 0.000 0.818 192 L CB 1.944 44.008 42.059 0.008 0.000 1.316 192 L HN -0.069 nan 8.230 nan 0.000 0.432 193 D N 1.970 122.386 120.400 0.027 0.000 2.163 193 D HA 0.293 4.933 4.640 0.000 0.000 0.248 193 D C -0.538 175.791 176.300 0.047 0.000 1.035 193 D CA -0.144 53.880 54.000 0.040 0.000 0.872 193 D CB 1.894 42.733 40.800 0.066 0.000 1.183 193 D HN 0.166 nan 8.370 nan 0.000 0.445 194 K N 3.066 123.491 120.400 0.042 0.000 2.616 194 K HA 0.215 4.535 4.320 0.000 0.000 0.241 194 K C -1.395 175.238 176.600 0.055 0.000 0.961 194 K CA -0.773 55.544 56.287 0.049 0.000 0.942 194 K CB 0.936 33.460 32.500 0.040 0.000 1.153 194 K HN 0.202 nan 8.250 nan 0.000 0.452 195 L N 4.811 126.076 121.223 0.071 0.000 2.283 195 L HA 0.312 4.652 4.340 0.000 0.000 0.287 195 L C -0.552 176.386 176.870 0.113 0.000 1.073 195 L CA 0.374 55.265 54.840 0.085 0.000 0.822 195 L CB 0.750 42.861 42.059 0.086 0.000 1.186 195 L HN 0.597 nan 8.230 nan 0.000 0.436 196 T N 4.122 118.746 114.554 0.116 0.000 2.791 196 T HA 0.544 4.894 4.350 0.000 0.000 0.288 196 T C -0.578 174.227 174.700 0.175 0.000 0.999 196 T CA -0.646 61.539 62.100 0.142 0.000 0.952 196 T CB 0.766 69.692 68.868 0.097 0.000 0.938 196 T HN 0.694 nan 8.240 nan 0.000 0.444 197 L N 4.611 125.965 121.223 0.218 0.000 2.325 197 L HA 0.733 5.073 4.340 0.000 0.000 0.281 197 L C -0.236 176.777 176.870 0.238 0.000 1.004 197 L CA -1.016 53.950 54.840 0.211 0.000 0.823 197 L CB 1.286 43.434 42.059 0.148 0.000 1.236 197 L HN 0.764 nan 8.230 nan 0.000 0.415 198 R N 5.328 125.897 120.500 0.116 0.000 2.393 198 R HA 0.646 4.986 4.340 0.000 0.000 0.310 198 R C -1.266 174.909 176.300 -0.208 0.000 0.968 198 R CA -0.803 55.307 56.100 0.017 0.000 0.867 198 R CB 1.733 31.997 30.300 -0.060 0.000 1.124 198 R HN 0.490 nan 8.270 nan 0.000 0.450 199 I N 1.933 122.448 120.570 -0.093 0.000 2.603 199 I HA 0.452 4.622 4.170 0.000 0.000 0.300 199 I C -0.376 175.659 176.117 -0.137 0.000 1.017 199 I CA -0.991 60.258 61.300 -0.085 0.000 1.098 199 I CB 1.883 39.937 38.000 0.089 0.000 1.279 199 I HN 0.598 nan 8.210 nan 0.000 0.437 200 W N 4.036 125.391 121.300 0.092 0.000 2.619 200 W HA 0.459 5.119 4.660 0.000 0.000 0.327 200 W C -0.278 176.270 176.519 0.048 0.000 1.027 200 W CA -0.499 56.870 57.345 0.040 0.000 1.233 200 W CB 2.268 31.697 29.460 -0.052 0.000 1.370 200 W HN 0.459 nan 8.180 nan 0.000 0.453 201 T N -1.873 112.833 114.554 0.253 0.000 2.924 201 T HA 0.179 4.529 4.350 0.000 0.000 0.291 201 T C 0.775 175.550 174.700 0.125 0.000 1.045 201 T CA -0.598 61.598 62.100 0.160 0.000 1.015 201 T CB 2.323 71.266 68.868 0.125 0.000 1.103 201 T HN 0.382 nan 8.240 nan 0.000 0.496 202 D N -0.046 120.404 120.400 0.083 0.000 2.269 202 D HA 0.132 4.772 4.640 0.000 0.000 0.208 202 D C 1.566 177.892 176.300 0.045 0.000 0.963 202 D CA 1.248 55.281 54.000 0.054 0.000 0.864 202 D CB -0.496 40.323 40.800 0.031 0.000 0.936 202 D HN 1.124 nan 8.370 nan 0.000 0.505 203 G N -0.399 108.430 108.800 0.048 0.000 2.545 203 G HA2 -0.287 3.673 3.960 0.000 0.000 0.195 203 G HA3 -0.287 3.673 3.960 0.000 0.000 0.195 203 G C 1.140 176.051 174.900 0.019 0.000 1.009 203 G CA 0.634 45.757 45.100 0.037 0.000 0.703 203 G HN 0.376 nan 8.290 nan 0.000 0.479 204 S N -0.219 115.484 115.700 0.005 0.000 2.374 204 S HA 0.117 4.587 4.470 0.000 0.000 0.227 204 S C 1.254 175.854 174.600 0.000 0.000 1.037 204 S CA 2.811 61.002 58.200 -0.015 0.000 1.024 204 S CB -0.399 62.782 63.200 -0.032 0.000 0.861 204 S HN 1.859 nan 8.310 nan 0.000 0.456 205 V N -3.111 116.815 119.914 0.021 0.000 3.181 205 V HA 0.690 4.810 4.120 0.000 0.000 0.308 205 V C -0.169 175.956 176.094 0.052 0.000 1.214 205 V CA -0.867 61.451 62.300 0.031 0.000 1.053 205 V CB 1.203 33.043 31.823 0.028 0.000 1.069 205 V HN -0.004 nan 8.190 nan 0.000 0.441 206 T N 1.107 115.697 114.554 0.060 0.000 2.928 206 T HA 0.516 4.866 4.350 0.000 0.000 0.284 206 T C -1.897 172.870 174.700 0.112 0.000 1.008 206 T CA -1.382 60.770 62.100 0.086 0.000 1.057 206 T CB 1.679 70.596 68.868 0.081 0.000 1.018 206 T HN 0.738 nan 8.240 nan 0.000 0.493 207 P HA -0.074 nan 4.420 nan 0.000 0.217 207 P C 1.444 178.873 177.300 0.214 0.000 1.148 207 P CA 0.454 63.681 63.100 0.211 0.000 0.828 207 P CB 0.116 32.014 31.700 0.330 0.000 0.783 208 L N 0.008 121.409 121.223 0.296 0.000 2.093 208 L HA -0.129 4.211 4.340 0.000 0.000 0.208 208 L C 1.938 178.870 176.870 0.103 0.000 1.085 208 L CA 1.917 56.919 54.840 0.269 0.000 0.755 208 L CB -1.188 41.031 42.059 0.265 0.000 0.904 208 L HN -0.074 nan 8.230 nan 0.000 0.435 209 E N -0.161 120.087 120.200 0.081 0.000 2.028 209 E HA -0.166 4.184 4.350 0.000 0.000 0.191 209 E C 2.246 178.856 176.600 0.016 0.000 0.988 209 E CA 1.187 57.614 56.400 0.045 0.000 0.799 209 E CB -0.453 29.272 29.700 0.042 0.000 0.755 209 E HN 0.611 nan 8.360 nan 0.000 0.447 210 A N 1.348 124.176 122.820 0.014 0.000 1.892 210 A HA -0.238 4.082 4.320 0.000 0.000 0.218 210 A C 2.189 179.741 177.584 -0.054 0.000 1.188 210 A CA 1.410 53.441 52.037 -0.009 0.000 0.631 210 A CB -0.789 18.214 19.000 0.005 0.000 0.822 210 A HN 0.195 nan 8.150 nan 0.000 0.447 211 L N 0.194 121.353 121.223 -0.107 0.000 1.956 211 L HA -0.234 4.106 4.340 0.000 0.000 0.216 211 L C 2.094 178.890 176.870 -0.123 0.000 1.073 211 L CA 2.603 57.330 54.840 -0.188 0.000 0.762 211 L CB -1.076 40.758 42.059 -0.375 0.000 0.889 211 L HN 0.469 nan 8.230 nan 0.000 0.433 212 N N -1.078 117.578 118.700 -0.073 0.000 2.037 212 N HA -0.268 4.472 4.740 0.000 0.000 0.196 212 N C 1.815 177.302 175.510 -0.038 0.000 1.034 212 N CA 1.622 54.646 53.050 -0.042 0.000 0.861 212 N CB -0.226 38.263 38.487 0.004 0.000 1.039 212 N HN 0.349 nan 8.380 nan 0.000 0.427 213 Q N 0.144 119.930 119.800 -0.024 0.000 2.082 213 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 213 Q C 1.985 177.971 176.000 -0.023 0.000 1.002 213 Q CA 2.244 58.038 55.803 -0.015 0.000 0.868 213 Q CB -0.536 28.198 28.738 -0.007 0.000 0.931 213 Q HN 0.482 nan 8.270 nan 0.000 0.414 214 A N -0.035 122.759 122.820 -0.044 0.000 1.837 214 A HA -0.250 4.070 4.320 0.000 0.000 0.216 214 A C 2.270 179.819 177.584 -0.059 0.000 1.210 214 A CA 2.630 54.633 52.037 -0.057 0.000 0.632 214 A CB -1.674 17.274 19.000 -0.087 0.000 0.843 214 A HN 0.506 nan 8.150 nan 0.000 0.448 215 V N -0.760 119.105 119.914 -0.081 0.000 2.313 215 V HA -0.364 3.756 4.120 0.000 0.000 0.253 215 V C 2.259 178.324 176.094 -0.047 0.000 1.070 215 V CA 3.274 65.525 62.300 -0.082 0.000 1.057 215 V CB -1.204 30.555 31.823 -0.107 0.000 0.653 215 V HN 0.699 nan 8.190 nan 0.000 0.450 216 E N 1.075 121.255 120.200 -0.032 0.000 2.017 216 E HA -0.190 4.160 4.350 0.000 0.000 0.193 216 E C 2.031 178.641 176.600 0.017 0.000 0.997 216 E CA 2.354 58.746 56.400 -0.012 0.000 0.804 216 E CB -0.579 29.116 29.700 -0.008 0.000 0.757 216 E HN 0.536 nan 8.360 nan 0.000 0.448 217 I N 0.779 121.369 120.570 0.033 0.000 2.248 217 I HA -0.234 3.936 4.170 0.000 0.000 0.248 217 I C 2.445 178.658 176.117 0.159 0.000 1.107 217 I CA 1.058 62.422 61.300 0.107 0.000 1.373 217 I CB -1.307 36.735 38.000 0.070 0.000 1.055 217 I HN 0.314 nan 8.210 nan 0.000 0.418 218 L N 1.086 122.325 121.223 0.027 0.000 1.976 218 L HA -0.177 4.163 4.340 0.000 0.000 0.209 218 L C 2.783 179.701 176.870 0.080 0.000 1.071 218 L CA 1.842 56.683 54.840 0.002 0.000 0.746 218 L CB -0.866 41.166 42.059 -0.045 0.000 0.890 218 L HN 0.092 nan 8.230 nan 0.000 0.432 219 R N -0.311 120.209 120.500 0.033 0.000 2.115 219 R HA -0.268 4.072 4.340 0.000 0.000 0.239 219 R C 2.340 178.639 176.300 -0.001 0.000 1.133 219 R CA 2.276 58.385 56.100 0.015 0.000 0.935 219 R CB -0.493 29.797 30.300 -0.015 0.000 0.853 219 R HN 0.565 nan 8.270 nan 0.000 0.433 220 E N -1.138 119.054 120.200 -0.013 0.000 2.169 220 E HA -0.273 4.077 4.350 0.000 0.000 0.202 220 E C 1.867 178.259 176.600 -0.346 0.000 1.016 220 E CA 2.019 58.324 56.400 -0.158 0.000 0.817 220 E CB -0.063 29.600 29.700 -0.063 0.000 0.736 220 E HN 0.523 nan 8.360 nan 0.000 0.462 221 H N -0.326 118.690 119.070 -0.090 0.000 2.395 221 H HA -0.010 4.546 4.556 0.000 0.000 0.299 221 H C 2.012 177.304 175.328 -0.060 0.000 1.070 221 H CA 0.970 57.072 56.048 0.089 0.000 1.356 221 H CB -0.073 29.765 29.762 0.127 0.000 1.401 221 H HN 0.111 nan 8.280 nan 0.000 0.524 222 L N 0.134 121.438 121.223 0.135 0.000 2.081 222 L HA -0.242 4.098 4.340 0.000 0.000 0.212 222 L C 2.274 179.254 176.870 0.184 0.000 1.080 222 L CA 1.865 56.858 54.840 0.256 0.000 0.754 222 L CB -0.718 41.437 42.059 0.160 0.000 0.893 222 L HN 0.478 nan 8.230 nan 0.000 0.433 223 T N -2.580 111.922 114.554 -0.087 0.000 2.746 223 T HA -0.226 4.124 4.350 0.000 0.000 0.267 223 T C 1.575 176.192 174.700 -0.138 0.000 1.039 223 T CA 1.035 63.045 62.100 -0.149 0.000 1.142 223 T CB -0.686 67.993 68.868 -0.317 0.000 0.866 223 T HN 0.181 nan 8.240 nan 0.000 0.444 224 Y N 1.011 121.204 120.300 -0.177 0.000 2.738 224 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 224 Y C 1.244 177.000 175.900 -0.240 0.000 1.156 224 Y CA -0.284 57.659 58.100 -0.261 0.000 1.410 224 Y CB -1.457 36.765 38.460 -0.398 0.000 0.966 224 Y HN 0.305 nan 8.280 nan 0.000 0.568 225 F N -1.985 118.036 119.950 0.118 0.000 2.663 225 F HA 0.091 4.618 4.527 0.000 0.000 0.299 225 F C 2.048 177.876 175.800 0.047 0.000 1.143 225 F CA -0.014 58.032 58.000 0.077 0.000 1.387 225 F CB 0.021 39.057 39.000 0.059 0.000 1.019 225 F HN -0.077 nan 8.300 nan 0.000 0.523 226 S N 0.039 115.840 115.700 0.168 0.000 2.325 226 S HA -0.016 4.454 4.470 0.000 0.000 0.214 226 S C 0.896 175.546 174.600 0.083 0.000 1.031 226 S CA 0.592 58.854 58.200 0.103 0.000 0.972 226 S CB -0.110 63.123 63.200 0.055 0.000 0.908 226 S HN 0.271 nan 8.310 nan 0.000 0.453 227 N N 2.075 120.817 118.700 0.070 0.000 2.437 227 N HA 0.357 5.097 4.740 0.000 0.000 0.259 227 N C -2.667 172.875 175.510 0.054 0.000 0.983 227 N CA -1.086 51.996 53.050 0.053 0.000 0.937 227 N CB 1.361 39.870 38.487 0.037 0.000 1.122 227 N HN 0.279 nan 8.380 nan 0.000 0.499 228 P HA 0.117 nan 4.420 nan 0.000 0.270 228 P C -0.565 176.755 177.300 0.033 0.000 1.227 228 P CA 0.113 63.240 63.100 0.045 0.000 0.788 228 P CB 0.798 32.522 31.700 0.038 0.000 0.926 229 Q N 0.000 119.818 119.800 0.030 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 229 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481