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 3hfr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQAIGFIDSG VGGLTVVREV LKQLPHEQVY YLGDTARCPY GPRDKEEVAK DATA SEQUENCE FTWEXTNFLV DRGIKXLVIA CNTATAAALY DIREKLDIPV IGVIQPGSRA DATA SEQUENCE ALKATRNNKI GVLGTLGTVE SXAYPTALKG LNRRVEVDSL ACPKFVSVVE DATA SEQUENCE SGEYKSAIAK KVVAESLLPL KSTKIDTVIL GCTHYPLLKP IIENFXGDGV DATA SEQUENCE AVINSGEETA SEVSALLDYH NLLDATDEEI EHRFFTTGST QIFKDIAKDW DATA SEQUENCE LNXPDXTVEH IKLGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.040 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 Q N 1.815 121.579 119.800 -0.061 0.000 2.306 3 Q HA 0.649 4.989 4.340 0.000 0.000 0.265 3 Q C -0.712 175.182 176.000 -0.178 0.000 1.022 3 Q CA -1.015 54.724 55.803 -0.107 0.000 0.853 3 Q CB 2.190 30.884 28.738 -0.074 0.000 1.327 3 Q HN 0.661 nan 8.270 nan 0.000 0.449 4 A N 2.172 124.779 122.820 -0.355 0.000 2.286 4 A HA 0.524 4.844 4.320 0.000 0.000 0.286 4 A C -0.146 177.298 177.584 -0.233 0.000 1.097 4 A CA -0.550 51.219 52.037 -0.447 0.000 0.821 4 A CB 0.336 18.593 19.000 -1.239 0.000 1.076 4 A HN 0.713 nan 8.150 nan 0.000 0.490 5 I N 1.603 122.107 120.570 -0.110 0.000 2.352 5 I HA 0.327 4.497 4.170 0.000 0.000 0.290 5 I C 1.079 177.133 176.117 -0.106 0.000 1.036 5 I CA 0.025 61.257 61.300 -0.113 0.000 1.336 5 I CB 1.021 38.991 38.000 -0.049 0.000 1.407 5 I HN 0.683 nan 8.210 nan 0.000 0.497 6 G N 6.155 114.844 108.800 -0.186 0.000 2.395 6 G HA2 0.588 4.548 3.960 0.000 0.000 0.283 6 G HA3 0.588 4.548 3.960 0.000 0.000 0.283 6 G C -1.026 173.690 174.900 -0.308 0.000 1.178 6 G CA -0.241 44.827 45.100 -0.052 0.000 0.837 6 G HN 0.418 nan 8.290 nan 0.000 0.518 7 F N 1.362 121.357 119.950 0.075 0.000 2.529 7 F HA 0.490 5.017 4.527 0.000 0.000 0.320 7 F C 0.420 176.113 175.800 -0.177 0.000 1.118 7 F CA -0.986 57.013 58.000 -0.002 0.000 0.915 7 F CB 2.266 41.344 39.000 0.131 0.000 1.161 7 F HN 0.484 nan 8.300 nan 0.000 0.445 8 I N -0.153 120.405 120.570 -0.020 0.000 2.509 8 I HA 0.848 5.018 4.170 0.000 0.000 0.293 8 I C -1.660 174.391 176.117 -0.111 0.000 1.020 8 I CA -0.463 60.767 61.300 -0.117 0.000 1.088 8 I CB 2.149 40.121 38.000 -0.046 0.000 1.267 8 I HN 0.466 nan 8.210 nan 0.000 0.430 9 D N 2.412 122.709 120.400 -0.172 0.000 2.599 9 D HA 0.306 4.946 4.640 0.000 0.000 0.252 9 D C 0.541 176.752 176.300 -0.149 0.000 1.232 9 D CA -0.099 53.850 54.000 -0.085 0.000 0.819 9 D CB 2.490 43.308 40.800 0.030 0.000 1.401 9 D HN 0.619 nan 8.370 nan 0.000 0.429 10 S N 0.002 115.529 115.700 -0.289 0.000 2.489 10 S HA 0.379 4.849 4.470 0.000 0.000 0.228 10 S C 1.038 175.534 174.600 -0.172 0.000 0.995 10 S CA 1.050 58.894 58.200 -0.594 0.000 0.934 10 S CB 0.064 62.643 63.200 -1.035 0.000 0.771 10 S HN 0.607 nan 8.310 nan 0.000 0.522 11 G N 0.579 109.403 108.800 0.041 0.000 2.696 11 G HA2 0.354 4.314 3.960 0.000 0.000 0.151 11 G HA3 0.354 4.314 3.960 0.000 0.000 0.151 11 G C 0.409 175.474 174.900 0.275 0.000 1.197 11 G CA 0.017 45.224 45.100 0.180 0.000 1.053 11 G HN 0.738 nan 8.290 nan 0.000 0.546 12 V N -0.523 119.447 119.914 0.094 0.000 3.354 12 V HA 0.355 4.475 4.120 0.000 0.000 0.258 12 V C 2.406 178.414 176.094 -0.144 0.000 1.159 12 V CA 1.973 64.175 62.300 -0.164 0.000 1.125 12 V CB -0.292 31.270 31.823 -0.435 0.000 0.774 12 V HN 1.059 nan 8.190 nan 0.000 0.464 13 G N 1.695 110.318 108.800 -0.296 0.000 2.476 13 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 13 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 13 G C 1.552 176.429 174.900 -0.038 0.000 1.164 13 G CA 1.015 45.872 45.100 -0.405 0.000 0.768 13 G HN 0.754 nan 8.290 nan 0.000 0.560 14 G N 0.741 109.632 108.800 0.151 0.000 2.479 14 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 14 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 14 G C 1.721 176.715 174.900 0.157 0.000 1.115 14 G CA 0.661 45.935 45.100 0.291 0.000 0.757 14 G HN 0.460 nan 8.290 nan 0.000 0.560 15 L N 1.278 122.444 121.223 -0.095 0.000 2.261 15 L HA -0.116 4.224 4.340 0.000 0.000 0.216 15 L C 3.233 180.054 176.870 -0.082 0.000 1.114 15 L CA 1.571 56.265 54.840 -0.243 0.000 0.777 15 L CB -0.775 41.120 42.059 -0.274 0.000 0.910 15 L HN 0.429 nan 8.230 nan 0.000 0.440 16 T N -3.954 110.562 114.554 -0.063 0.000 2.962 16 T HA -0.066 4.284 4.350 0.000 0.000 0.270 16 T C 1.656 176.309 174.700 -0.077 0.000 1.088 16 T CA 0.984 62.999 62.100 -0.142 0.000 1.127 16 T CB -0.283 68.441 68.868 -0.240 0.000 0.883 16 T HN 0.135 nan 8.240 nan 0.000 0.493 17 V N 0.793 120.693 119.914 -0.022 0.000 2.599 17 V HA 0.007 4.127 4.120 0.000 0.000 0.245 17 V C 2.879 178.961 176.094 -0.021 0.000 1.046 17 V CA 0.722 63.048 62.300 0.044 0.000 1.065 17 V CB -0.398 31.529 31.823 0.173 0.000 0.703 17 V HN 0.350 nan 8.190 nan 0.000 0.464 18 V N 0.558 120.336 119.914 -0.226 0.000 2.392 18 V HA -0.305 3.815 4.120 0.000 0.000 0.249 18 V C 2.606 178.609 176.094 -0.151 0.000 1.059 18 V CA 2.515 64.579 62.300 -0.393 0.000 1.051 18 V CB -0.817 30.718 31.823 -0.481 0.000 0.658 18 V HN 0.516 nan 8.190 nan 0.000 0.455 19 R N -0.022 120.414 120.500 -0.105 0.000 2.091 19 R HA -0.191 4.149 4.340 0.000 0.000 0.238 19 R C 2.256 178.537 176.300 -0.033 0.000 1.136 19 R CA 1.763 57.824 56.100 -0.064 0.000 0.959 19 R CB -0.127 30.129 30.300 -0.073 0.000 0.856 19 R HN 0.491 nan 8.270 nan 0.000 0.437 20 E N -0.005 120.184 120.200 -0.017 0.000 2.152 20 E HA -0.093 4.257 4.350 0.000 0.000 0.192 20 E C 2.073 178.698 176.600 0.041 0.000 0.983 20 E CA 0.807 57.213 56.400 0.010 0.000 0.818 20 E CB -0.079 29.632 29.700 0.019 0.000 0.758 20 E HN 0.213 nan 8.360 nan 0.000 0.467 21 V N 1.627 121.584 119.914 0.072 0.000 2.427 21 V HA -0.217 3.903 4.120 0.000 0.000 0.248 21 V C 2.471 178.614 176.094 0.083 0.000 1.051 21 V CA 1.201 63.573 62.300 0.120 0.000 1.048 21 V CB -0.510 31.469 31.823 0.260 0.000 0.666 21 V HN 0.201 nan 8.190 nan 0.000 0.456 22 L N -0.561 120.688 121.223 0.044 0.000 2.079 22 L HA -0.222 4.118 4.340 0.000 0.000 0.210 22 L C 2.555 179.447 176.870 0.036 0.000 1.081 22 L CA 1.739 56.604 54.840 0.042 0.000 0.752 22 L CB -0.599 41.463 42.059 0.005 0.000 0.896 22 L HN 0.294 nan 8.230 nan 0.000 0.433 23 K N -0.433 119.979 120.400 0.020 0.000 2.062 23 K HA -0.142 4.178 4.320 0.000 0.000 0.205 23 K C 2.129 178.732 176.600 0.005 0.000 1.051 23 K CA 1.221 57.515 56.287 0.011 0.000 0.941 23 K CB -0.015 32.488 32.500 0.004 0.000 0.719 23 K HN 0.372 nan 8.250 nan 0.000 0.440 24 Q N -0.293 119.514 119.800 0.012 0.000 2.376 24 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 24 Q C 0.248 176.238 176.000 -0.017 0.000 0.921 24 Q CA 0.499 56.303 55.803 0.002 0.000 0.911 24 Q CB 0.599 29.348 28.738 0.018 0.000 1.032 24 Q HN 0.181 nan 8.270 nan 0.000 0.510 25 L N 1.826 123.051 121.223 0.002 0.000 2.678 25 L HA 0.239 4.579 4.340 0.000 0.000 0.250 25 L C -1.897 174.979 176.870 0.010 0.000 1.455 25 L CA -1.053 53.780 54.840 -0.011 0.000 0.823 25 L CB 1.267 43.355 42.059 0.048 0.000 1.107 25 L HN -0.061 nan 8.230 nan 0.000 0.514 26 P HA -0.138 nan 4.420 nan 0.000 0.230 26 P C 0.884 178.286 177.300 0.171 0.000 1.158 26 P CA 1.292 64.425 63.100 0.054 0.000 0.769 26 P CB 0.071 31.788 31.700 0.028 0.000 0.807 27 H N -1.193 117.921 119.070 0.072 0.000 2.548 27 H HA 0.123 4.679 4.556 0.000 0.000 0.268 27 H C 0.450 175.812 175.328 0.057 0.000 0.975 27 H CA -0.227 55.854 56.048 0.055 0.000 1.195 27 H CB 0.335 30.121 29.762 0.039 0.000 1.397 27 H HN 0.145 nan 8.280 nan 0.000 0.572 28 E N 2.210 122.525 120.200 0.191 0.000 2.216 28 E HA 0.058 4.408 4.350 0.000 0.000 0.279 28 E C -0.073 176.636 176.600 0.182 0.000 0.997 28 E CA -0.455 56.033 56.400 0.146 0.000 0.817 28 E CB 1.553 31.331 29.700 0.130 0.000 1.096 28 E HN 0.509 nan 8.360 nan 0.000 0.393 29 Q N 0.101 119.952 119.800 0.085 0.000 2.259 29 Q HA 0.482 4.822 4.340 0.000 0.000 0.246 29 Q C -0.104 176.017 176.000 0.201 0.000 0.920 29 Q CA -0.825 55.030 55.803 0.086 0.000 0.895 29 Q CB 1.295 29.965 28.738 -0.113 0.000 1.220 29 Q HN 0.277 nan 8.270 nan 0.000 0.439 30 V N 0.273 120.469 119.914 0.470 0.000 2.555 30 V HA 0.518 4.638 4.120 0.000 0.000 0.302 30 V C -1.431 174.878 176.094 0.359 0.000 1.038 30 V CA -0.890 61.627 62.300 0.363 0.000 0.887 30 V CB 1.233 33.224 31.823 0.278 0.000 0.991 30 V HN 0.728 nan 8.190 nan 0.000 0.434 31 Y N 4.304 124.743 120.300 0.232 0.000 2.328 31 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 31 Y C -0.602 175.505 175.900 0.345 0.000 0.958 31 Y CA -1.668 56.561 58.100 0.216 0.000 1.167 31 Y CB 1.505 40.154 38.460 0.315 0.000 1.151 31 Y HN 0.871 nan 8.280 nan 0.000 0.470 32 Y N 4.803 125.237 120.300 0.224 0.000 2.364 32 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 32 Y C -1.662 174.455 175.900 0.362 0.000 0.975 32 Y CA -1.214 57.064 58.100 0.297 0.000 1.089 32 Y CB 1.330 39.919 38.460 0.215 0.000 1.192 32 Y HN 0.475 nan 8.280 nan 0.000 0.454 33 L N 6.513 127.677 121.223 -0.098 0.000 2.342 33 L HA 0.752 5.092 4.340 0.000 0.000 0.276 33 L C -0.678 176.061 176.870 -0.219 0.000 0.997 33 L CA -0.405 54.414 54.840 -0.035 0.000 0.838 33 L CB 1.206 43.224 42.059 -0.068 0.000 1.224 33 L HN 0.757 nan 8.230 nan 0.000 0.416 34 G N 2.416 111.241 108.800 0.042 0.000 2.422 34 G HA2 0.334 4.294 3.960 0.000 0.000 0.317 34 G HA3 0.334 4.294 3.960 0.000 0.000 0.317 34 G C -0.702 174.221 174.900 0.038 0.000 1.210 34 G CA -0.402 44.797 45.100 0.164 0.000 0.930 34 G HN 0.616 nan 8.290 nan 0.000 0.468 35 D N 2.207 122.588 120.400 -0.031 0.000 2.896 35 D HA 0.147 4.787 4.640 0.000 0.000 0.240 35 D C 1.736 178.027 176.300 -0.015 0.000 1.193 35 D CA -0.200 53.769 54.000 -0.051 0.000 0.983 35 D CB 0.141 40.932 40.800 -0.015 0.000 1.074 35 D HN 0.210 nan 8.370 nan 0.000 0.496 36 T N -0.299 114.279 114.554 0.041 0.000 2.881 36 T HA -0.135 4.215 4.350 0.000 0.000 0.270 36 T C 1.922 176.662 174.700 0.066 0.000 1.068 36 T CA 1.177 63.325 62.100 0.080 0.000 1.131 36 T CB 0.003 68.956 68.868 0.141 0.000 0.871 36 T HN 0.429 nan 8.240 nan 0.000 0.479 37 A N 1.583 124.427 122.820 0.040 0.000 2.019 37 A HA -0.067 4.253 4.320 0.000 0.000 0.219 37 A C 2.138 179.754 177.584 0.054 0.000 1.164 37 A CA 1.106 53.166 52.037 0.039 0.000 0.644 37 A CB -0.216 18.787 19.000 0.005 0.000 0.805 37 A HN 0.460 nan 8.150 nan 0.000 0.449 38 R N -1.246 119.302 120.500 0.080 0.000 2.565 38 R HA 0.170 4.510 4.340 0.000 0.000 0.347 38 R C 0.219 176.708 176.300 0.315 0.000 1.010 38 R CA 0.208 56.413 56.100 0.176 0.000 1.126 38 R CB 0.024 30.389 30.300 0.108 0.000 1.331 38 R HN 0.660 nan 8.270 nan 0.000 0.552 39 C N 0.747 120.154 119.300 0.179 0.000 2.422 39 C HA 0.624 5.084 4.460 0.000 0.000 0.364 39 C C -1.754 173.327 174.990 0.152 0.000 1.251 39 C CA -1.934 57.172 59.018 0.148 0.000 2.441 39 C CB 0.875 28.625 27.740 0.016 0.000 2.393 39 C HN 0.178 nan 8.230 nan 0.000 0.606 40 P HA 0.160 nan 4.420 nan 0.000 0.275 40 P C -0.277 177.205 177.300 0.302 0.000 1.228 40 P CA 0.098 63.294 63.100 0.159 0.000 0.786 40 P CB 0.359 32.126 31.700 0.112 0.000 0.927 41 Y N 0.803 121.167 120.300 0.107 0.000 2.420 41 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 41 Y C 2.615 178.553 175.900 0.063 0.000 1.119 41 Y CA 0.944 59.106 58.100 0.103 0.000 1.229 41 Y CB -1.374 37.152 38.460 0.109 0.000 1.026 41 Y HN 0.507 nan 8.280 nan 0.000 0.554 42 G N 1.362 110.290 108.800 0.212 0.000 2.556 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 42 G C -0.806 174.143 174.900 0.081 0.000 1.156 42 G CA 0.902 46.075 45.100 0.123 0.000 0.766 42 G HN 0.333 nan 8.290 nan 0.000 0.583 43 P HA 0.291 nan 4.420 nan 0.000 0.254 43 P C 0.234 177.553 177.300 0.032 0.000 1.620 43 P CA -0.229 62.900 63.100 0.049 0.000 1.050 43 P CB 0.322 32.052 31.700 0.051 0.000 1.539 44 R N 0.196 120.707 120.500 0.019 0.000 2.674 44 R HA 0.337 4.677 4.340 0.000 0.000 0.266 44 R C -0.200 176.054 176.300 -0.078 0.000 1.016 44 R CA -0.866 55.212 56.100 -0.036 0.000 1.062 44 R CB 0.502 30.751 30.300 -0.085 0.000 1.142 44 R HN -0.042 nan 8.270 nan 0.000 0.517 45 D N 1.138 121.470 120.400 -0.113 0.000 2.488 45 D HA 0.005 4.645 4.640 0.000 0.000 0.238 45 D C 1.147 177.361 176.300 -0.143 0.000 1.138 45 D CA 0.686 54.617 54.000 -0.116 0.000 0.873 45 D CB 1.184 41.909 40.800 -0.125 0.000 1.183 45 D HN 0.539 nan 8.370 nan 0.000 0.458 46 K N 2.874 123.217 120.400 -0.095 0.000 2.063 46 K HA -0.161 4.159 4.320 0.000 0.000 0.208 46 K C 2.183 178.721 176.600 -0.103 0.000 1.048 46 K CA 2.381 58.617 56.287 -0.085 0.000 0.928 46 K CB -1.628 30.843 32.500 -0.049 0.000 0.713 46 K HN 0.714 nan 8.250 nan 0.000 0.442 47 E N 0.880 121.021 120.200 -0.099 0.000 2.047 47 E HA -0.193 4.157 4.350 0.000 0.000 0.191 47 E C 1.941 178.443 176.600 -0.164 0.000 0.987 47 E CA 1.557 57.902 56.400 -0.093 0.000 0.799 47 E CB -0.561 29.099 29.700 -0.068 0.000 0.752 47 E HN 0.868 nan 8.360 nan 0.000 0.449 48 E N -0.104 119.941 120.200 -0.258 0.000 2.110 48 E HA -0.127 4.223 4.350 0.000 0.000 0.193 48 E C 2.189 178.342 176.600 -0.745 0.000 0.988 48 E CA 1.198 57.313 56.400 -0.474 0.000 0.804 48 E CB -0.095 29.288 29.700 -0.529 0.000 0.745 48 E HN 0.353 nan 8.360 nan 0.000 0.458 49 V N 1.155 120.724 119.914 -0.576 0.000 2.407 49 V HA -0.274 3.846 4.120 0.000 0.000 0.248 49 V C 2.404 178.340 176.094 -0.263 0.000 1.055 49 V CA 1.729 63.703 62.300 -0.544 0.000 1.049 49 V CB -0.682 30.933 31.823 -0.347 0.000 0.662 49 V HN 0.444 nan 8.190 nan 0.000 0.455 50 A N -0.134 122.597 122.820 -0.149 0.000 1.902 50 A HA -0.263 4.057 4.320 0.000 0.000 0.217 50 A C 2.323 179.983 177.584 0.126 0.000 1.181 50 A CA 2.134 54.170 52.037 -0.001 0.000 0.623 50 A CB -0.476 18.555 19.000 0.052 0.000 0.818 50 A HN 0.533 nan 8.150 nan 0.000 0.443 51 K N -1.401 119.039 120.400 0.067 0.000 2.063 51 K HA -0.167 4.153 4.320 0.000 0.000 0.208 51 K C 1.675 178.472 176.600 0.329 0.000 1.048 51 K CA 1.801 58.196 56.287 0.179 0.000 0.928 51 K CB -0.318 32.227 32.500 0.074 0.000 0.713 51 K HN 0.340 nan 8.250 nan 0.000 0.442 52 F N 1.290 121.251 119.950 0.019 0.000 2.113 52 F HA -0.125 4.402 4.527 0.000 0.000 0.297 52 F C 2.539 178.385 175.800 0.076 0.000 1.103 52 F CA 1.281 59.291 58.000 0.017 0.000 1.248 52 F CB -1.338 37.593 39.000 -0.115 0.000 0.999 52 F HN 0.066 nan 8.300 nan 0.000 0.475 53 T N -0.880 113.826 114.554 0.253 0.000 2.665 53 T HA -0.282 4.068 4.350 0.000 0.000 0.268 53 T C 1.867 176.607 174.700 0.066 0.000 1.035 53 T CA 1.759 63.931 62.100 0.120 0.000 1.151 53 T CB -0.760 68.108 68.868 0.001 0.000 0.862 53 T HN 0.337 nan 8.240 nan 0.000 0.438 54 W N 1.623 122.970 121.300 0.078 0.000 2.358 54 W HA -0.007 4.653 4.660 0.000 0.000 0.303 54 W C 1.567 178.122 176.519 0.060 0.000 1.208 54 W CA 0.280 57.657 57.345 0.053 0.000 1.274 54 W CB -0.059 29.423 29.460 0.037 0.000 1.138 54 W HN 0.318 nan 8.180 nan 0.000 0.515 58 N N 1.422 120.261 118.700 0.232 0.000 2.149 58 N HA 0.020 4.760 4.740 0.000 0.000 0.188 58 N C 1.424 176.999 175.510 0.109 0.000 1.019 58 N CA 1.292 54.453 53.050 0.185 0.000 0.857 58 N CB -0.395 38.203 38.487 0.184 0.000 0.997 58 N HN 0.386 nan 8.380 nan 0.000 0.426 59 F N 1.400 121.334 119.950 -0.027 0.000 2.134 59 F HA -0.057 4.470 4.527 0.000 0.000 0.299 59 F C 2.083 177.798 175.800 -0.141 0.000 1.097 59 F CA 1.117 59.045 58.000 -0.120 0.000 1.264 59 F CB -0.079 38.806 39.000 -0.193 0.000 1.001 59 F HN -0.045 nan 8.300 nan 0.000 0.479 60 L N -1.001 120.292 121.223 0.116 0.000 2.131 60 L HA -0.139 4.201 4.340 0.000 0.000 0.206 60 L C 2.331 179.232 176.870 0.052 0.000 1.087 60 L CA 0.603 55.500 54.840 0.094 0.000 0.767 60 L CB -0.694 41.461 42.059 0.160 0.000 0.917 60 L HN -0.016 nan 8.230 nan 0.000 0.441 61 V N 0.046 119.981 119.914 0.035 0.000 2.332 61 V HA -0.310 3.810 4.120 0.000 0.000 0.248 61 V C 2.019 178.102 176.094 -0.017 0.000 1.055 61 V CA 1.913 64.225 62.300 0.020 0.000 1.038 61 V CB -0.568 31.281 31.823 0.043 0.000 0.651 61 V HN 0.435 nan 8.190 nan 0.000 0.450 62 D N -0.064 120.292 120.400 -0.073 0.000 2.221 62 D HA -0.142 4.498 4.640 0.000 0.000 0.204 62 D C 2.213 178.443 176.300 -0.117 0.000 0.982 62 D CA 1.098 55.026 54.000 -0.121 0.000 0.857 62 D CB -0.233 40.438 40.800 -0.214 0.000 0.934 62 D HN 0.379 nan 8.370 nan 0.000 0.475 63 R N -0.531 119.908 120.500 -0.102 0.000 2.388 63 R HA 0.318 4.658 4.340 0.000 0.000 0.247 63 R C 0.400 176.805 176.300 0.175 0.000 0.931 63 R CA 0.286 56.393 56.100 0.011 0.000 1.082 63 R CB 0.665 30.938 30.300 -0.044 0.000 1.135 63 R HN 0.051 nan 8.270 nan 0.000 0.525 64 G N 1.659 110.508 108.800 0.081 0.000 2.738 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.262 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.262 64 G C -0.774 174.131 174.900 0.009 0.000 1.032 64 G CA -0.641 44.487 45.100 0.046 0.000 1.278 64 G HN 0.101 nan 8.290 nan 0.000 0.537 65 I N 1.606 122.171 120.570 -0.009 0.000 2.530 65 I HA 0.654 4.824 4.170 0.000 0.000 0.297 65 I C 0.510 176.587 176.117 -0.065 0.000 1.011 65 I CA -1.296 59.970 61.300 -0.057 0.000 1.107 65 I CB 1.756 39.748 38.000 -0.012 0.000 1.285 65 I HN 0.660 nan 8.210 nan 0.000 0.436 69 V N 6.065 125.778 119.914 -0.335 0.000 2.394 69 V HA 0.499 4.619 4.120 0.000 0.000 0.282 69 V C 0.313 176.355 176.094 -0.086 0.000 1.031 69 V CA -0.297 61.870 62.300 -0.222 0.000 0.881 69 V CB 1.593 33.234 31.823 -0.303 0.000 0.982 69 V HN 0.586 nan 8.190 nan 0.000 0.451 70 I N 4.480 125.025 120.570 -0.041 0.000 2.282 70 I HA 0.292 4.462 4.170 0.000 0.000 0.290 70 I C 1.308 177.452 176.117 0.046 0.000 1.090 70 I CA -0.202 61.092 61.300 -0.010 0.000 1.231 70 I CB 1.270 39.245 38.000 -0.042 0.000 1.434 70 I HN 0.742 nan 8.210 nan 0.000 0.487 71 A N 4.510 127.389 122.820 0.099 0.000 2.206 71 A HA -0.052 4.268 4.320 0.000 0.000 0.211 71 A C 1.033 178.676 177.584 0.098 0.000 1.158 71 A CA 0.164 52.284 52.037 0.139 0.000 0.761 71 A CB -0.209 18.930 19.000 0.230 0.000 0.801 71 A HN 0.694 nan 8.150 nan 0.000 0.473 72 C N 0.811 120.155 119.300 0.074 0.000 2.325 72 C HA 0.417 4.877 4.460 0.000 0.000 0.347 72 C C 1.294 176.329 174.990 0.074 0.000 1.263 72 C CA -0.853 58.211 59.018 0.077 0.000 1.806 72 C CB -0.855 26.937 27.740 0.086 0.000 2.405 72 C HN 0.599 nan 8.230 nan 0.000 0.537 73 N N 2.320 121.061 118.700 0.069 0.000 2.223 73 N HA -0.088 4.652 4.740 0.000 0.000 0.185 73 N C 1.719 177.257 175.510 0.046 0.000 1.016 73 N CA 1.773 54.848 53.050 0.042 0.000 0.863 73 N CB -0.183 38.337 38.487 0.054 0.000 0.983 73 N HN 0.780 nan 8.380 nan 0.000 0.429 74 T N 0.075 114.685 114.554 0.093 0.000 2.857 74 T HA 0.028 4.378 4.350 0.000 0.000 0.266 74 T C 1.951 176.703 174.700 0.086 0.000 1.048 74 T CA 1.099 63.258 62.100 0.098 0.000 1.139 74 T CB -0.316 68.649 68.868 0.162 0.000 0.874 74 T HN 0.316 nan 8.240 nan 0.000 0.455 75 A N 1.115 124.013 122.820 0.131 0.000 1.877 75 A HA -0.115 4.205 4.320 0.000 0.000 0.216 75 A C 2.532 180.123 177.584 0.012 0.000 1.186 75 A CA 2.174 54.266 52.037 0.091 0.000 0.620 75 A CB -1.304 17.776 19.000 0.133 0.000 0.822 75 A HN 0.448 nan 8.150 nan 0.000 0.443 76 T N -0.648 113.909 114.554 0.005 0.000 2.821 76 T HA 0.017 4.367 4.350 0.000 0.000 0.267 76 T C 1.930 176.612 174.700 -0.030 0.000 1.046 76 T CA 1.838 63.922 62.100 -0.027 0.000 1.139 76 T CB -0.422 68.424 68.868 -0.036 0.000 0.871 76 T HN 0.522 nan 8.240 nan 0.000 0.454 77 A N 0.425 123.231 122.820 -0.025 0.000 1.969 77 A HA 0.360 4.680 4.320 0.000 0.000 0.218 77 A C 2.498 180.072 177.584 -0.017 0.000 1.169 77 A CA 1.717 53.737 52.037 -0.027 0.000 0.635 77 A CB -0.818 18.168 19.000 -0.024 0.000 0.810 77 A HN 0.622 nan 8.150 nan 0.000 0.445 78 A N -1.968 120.842 122.820 -0.016 0.000 2.095 78 A HA 0.578 4.898 4.320 0.000 0.000 0.212 78 A C 1.509 179.087 177.584 -0.010 0.000 1.162 78 A CA 1.344 53.370 52.037 -0.018 0.000 0.753 78 A CB -0.065 18.914 19.000 -0.035 0.000 0.840 78 A HN 1.323 nan 8.150 nan 0.000 0.468 79 A N -1.704 121.098 122.820 -0.030 0.000 2.502 79 A HA 0.391 4.712 4.320 0.000 0.000 0.253 79 A C 1.034 178.553 177.584 -0.108 0.000 0.938 79 A CA 0.320 52.321 52.037 -0.059 0.000 1.086 79 A CB -0.578 18.338 19.000 -0.140 0.000 1.176 79 A HN 0.444 nan 8.150 nan 0.000 0.499 80 L N -0.479 120.710 121.223 -0.057 0.000 2.017 80 L HA -0.069 4.271 4.340 0.000 0.000 0.208 80 L C 2.018 178.876 176.870 -0.020 0.000 1.073 80 L CA 2.955 57.757 54.840 -0.063 0.000 0.745 80 L CB -0.919 41.121 42.059 -0.031 0.000 0.894 80 L HN 0.571 nan 8.230 nan 0.000 0.432 81 Y N 0.065 120.328 120.300 -0.062 0.000 2.200 81 Y HA -0.234 4.317 4.550 0.000 0.000 0.290 81 Y C 2.337 178.231 175.900 -0.009 0.000 1.137 81 Y CA 2.055 60.135 58.100 -0.033 0.000 1.163 81 Y CB -0.454 37.994 38.460 -0.019 0.000 0.988 81 Y HN 0.441 nan 8.280 nan 0.000 0.518 82 D N 0.069 120.466 120.400 -0.005 0.000 2.117 82 D HA -0.188 4.452 4.640 0.000 0.000 0.197 82 D C 2.042 178.346 176.300 0.006 0.000 0.987 82 D CA 1.833 55.837 54.000 0.006 0.000 0.829 82 D CB -0.314 40.610 40.800 0.206 0.000 0.961 82 D HN 0.505 nan 8.370 nan 0.000 0.460 83 I N -0.248 120.226 120.570 -0.160 0.000 2.315 83 I HA -0.167 4.003 4.170 0.000 0.000 0.248 83 I C 2.588 178.610 176.117 -0.158 0.000 1.117 83 I CA 0.659 61.760 61.300 -0.331 0.000 1.404 83 I CB -0.143 37.491 38.000 -0.610 0.000 1.071 83 I HN -0.036 nan 8.210 nan 0.000 0.419 84 R N 0.450 120.851 120.500 -0.166 0.000 2.073 84 R HA -0.221 4.119 4.340 0.000 0.000 0.234 84 R C 2.292 178.512 176.300 -0.134 0.000 1.134 84 R CA 1.705 57.721 56.100 -0.141 0.000 0.952 84 R CB -0.311 29.901 30.300 -0.146 0.000 0.850 84 R HN 0.396 nan 8.270 nan 0.000 0.433 85 E N 0.762 120.838 120.200 -0.207 0.000 2.058 85 E HA -0.244 4.106 4.350 0.000 0.000 0.194 85 E C 1.608 178.173 176.600 -0.058 0.000 0.997 85 E CA 1.515 57.804 56.400 -0.185 0.000 0.801 85 E CB 0.199 29.717 29.700 -0.303 0.000 0.746 85 E HN 0.066 nan 8.360 nan 0.000 0.450 86 K N 0.022 120.441 120.400 0.032 0.000 2.076 86 K HA 0.100 4.420 4.320 0.000 0.000 0.204 86 K C 0.892 177.545 176.600 0.089 0.000 1.051 86 K CA 0.386 56.737 56.287 0.106 0.000 0.949 86 K CB -0.003 32.667 32.500 0.283 0.000 0.726 86 K HN 0.073 nan 8.250 nan 0.000 0.443 87 L N 1.300 122.576 121.223 0.087 0.000 2.466 87 L HA 0.055 4.395 4.340 0.000 0.000 0.257 87 L C 0.204 177.065 176.870 -0.015 0.000 1.189 87 L CA 0.065 54.929 54.840 0.039 0.000 0.813 87 L CB 0.483 42.549 42.059 0.011 0.000 1.118 87 L HN 0.196 nan 8.230 nan 0.000 0.471 88 D N 1.368 121.750 120.400 -0.030 0.000 2.501 88 D HA 0.253 4.893 4.640 0.000 0.000 0.226 88 D C 0.005 176.248 176.300 -0.094 0.000 1.198 88 D CA 0.185 54.151 54.000 -0.058 0.000 0.830 88 D CB 0.588 41.359 40.800 -0.048 0.000 1.014 88 D HN 0.367 nan 8.370 nan 0.000 0.496 89 I N -2.813 117.701 120.570 -0.093 0.000 2.846 89 I HA 0.616 4.786 4.170 0.000 0.000 0.307 89 I C -2.772 173.275 176.117 -0.117 0.000 1.053 89 I CA -2.690 58.536 61.300 -0.123 0.000 1.050 89 I CB 1.873 39.816 38.000 -0.095 0.000 1.239 89 I HN -0.396 nan 8.210 nan 0.000 0.439 90 P HA 0.255 nan 4.420 nan 0.000 0.271 90 P C -0.950 176.301 177.300 -0.081 0.000 1.216 90 P CA -0.123 62.934 63.100 -0.072 0.000 0.771 90 P CB 1.021 32.714 31.700 -0.013 0.000 0.864 91 V N 4.609 124.475 119.914 -0.080 0.000 2.588 91 V HA 0.593 4.713 4.120 0.000 0.000 0.304 91 V C 0.327 176.376 176.094 -0.076 0.000 1.042 91 V CA -0.582 61.660 62.300 -0.097 0.000 0.877 91 V CB 1.554 33.306 31.823 -0.120 0.000 0.996 91 V HN 0.501 nan 8.190 nan 0.000 0.425 92 I N 1.124 121.649 120.570 -0.076 0.000 3.174 92 I HA 1.051 5.221 4.170 0.000 0.000 0.313 92 I C 0.140 176.229 176.117 -0.047 0.000 1.155 92 I CA -0.708 60.561 61.300 -0.051 0.000 0.977 92 I CB 2.439 40.419 38.000 -0.033 0.000 1.248 92 I HN 0.653 nan 8.210 nan 0.000 0.453 93 G N 0.673 109.454 108.800 -0.032 0.000 2.887 93 G HA2 0.512 4.472 3.960 0.000 0.000 0.277 93 G HA3 0.512 4.472 3.960 0.000 0.000 0.277 93 G C 0.334 175.234 174.900 -0.001 0.000 1.346 93 G CA -0.061 45.027 45.100 -0.020 0.000 1.058 93 G HN 1.049 nan 8.290 nan 0.000 0.535 94 V N -1.654 118.267 119.914 0.011 0.000 3.650 94 V HA 0.231 4.351 4.120 0.000 0.000 0.271 94 V C 1.829 177.937 176.094 0.024 0.000 1.281 94 V CA 0.158 62.484 62.300 0.044 0.000 1.120 94 V CB -0.501 31.374 31.823 0.087 0.000 0.856 94 V HN 0.511 nan 8.190 nan 0.000 0.443 95 I N 0.523 121.031 120.570 -0.103 0.000 2.193 95 I HA -0.077 4.093 4.170 0.000 0.000 0.240 95 I C 2.849 178.860 176.117 -0.177 0.000 1.084 95 I CA 1.393 62.483 61.300 -0.350 0.000 1.365 95 I CB -1.184 36.517 38.000 -0.499 0.000 1.064 95 I HN 0.348 nan 8.210 nan 0.000 0.410 96 Q N 0.503 120.243 119.800 -0.100 0.000 2.050 96 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 96 Q C -0.033 175.981 176.000 0.022 0.000 0.980 96 Q CA 1.651 57.434 55.803 -0.033 0.000 0.840 96 Q CB -2.039 26.683 28.738 -0.027 0.000 0.898 96 Q HN 0.395 nan 8.270 nan 0.000 0.424 97 P HA -0.109 nan 4.420 nan 0.000 0.215 97 P C 1.444 178.797 177.300 0.090 0.000 1.153 97 P CA 1.947 65.080 63.100 0.055 0.000 0.853 97 P CB -0.427 31.305 31.700 0.054 0.000 0.788 98 G N -0.604 108.282 108.800 0.144 0.000 2.440 98 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 98 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 98 G C 1.634 176.652 174.900 0.197 0.000 1.154 98 G CA 1.176 46.400 45.100 0.207 0.000 0.767 98 G HN 0.215 nan 8.290 nan 0.000 0.552 99 S N -0.022 115.813 115.700 0.224 0.000 2.355 99 S HA -0.059 4.411 4.470 0.000 0.000 0.222 99 S C 2.246 176.903 174.600 0.095 0.000 1.031 99 S CA 1.060 59.365 58.200 0.175 0.000 0.993 99 S CB -0.214 63.073 63.200 0.144 0.000 0.859 99 S HN 0.397 nan 8.310 nan 0.000 0.453 100 R N 1.144 121.687 120.500 0.073 0.000 2.083 100 R HA -0.099 4.241 4.340 0.000 0.000 0.237 100 R C 2.448 178.776 176.300 0.047 0.000 1.137 100 R CA 1.415 57.545 56.100 0.049 0.000 0.951 100 R CB -0.486 29.838 30.300 0.040 0.000 0.851 100 R HN 0.418 nan 8.270 nan 0.000 0.434 101 A N 0.264 123.116 122.820 0.054 0.000 1.933 101 A HA -0.095 4.225 4.320 0.000 0.000 0.218 101 A C 2.265 179.871 177.584 0.037 0.000 1.175 101 A CA 1.625 53.688 52.037 0.043 0.000 0.628 101 A CB -0.637 18.390 19.000 0.045 0.000 0.814 101 A HN 0.500 nan 8.150 nan 0.000 0.444 102 A N -0.269 122.577 122.820 0.045 0.000 1.930 102 A HA 0.009 4.329 4.320 0.000 0.000 0.217 102 A C 2.118 179.720 177.584 0.029 0.000 1.175 102 A CA 1.368 53.425 52.037 0.033 0.000 0.627 102 A CB -0.527 18.494 19.000 0.037 0.000 0.815 102 A HN 0.467 nan 8.150 nan 0.000 0.443 103 L N -0.868 120.375 121.223 0.034 0.000 2.141 103 L HA -0.157 4.184 4.340 0.000 0.000 0.209 103 L C 2.520 179.403 176.870 0.022 0.000 1.094 103 L CA 1.336 56.193 54.840 0.028 0.000 0.763 103 L CB -0.387 41.690 42.059 0.030 0.000 0.908 103 L HN 0.364 nan 8.230 nan 0.000 0.437 104 K N 0.015 120.428 120.400 0.022 0.000 2.097 104 K HA -0.108 4.213 4.320 0.000 0.000 0.205 104 K C 2.141 178.750 176.600 0.014 0.000 1.050 104 K CA 1.365 57.662 56.287 0.017 0.000 0.938 104 K CB -0.086 32.425 32.500 0.018 0.000 0.718 104 K HN 0.279 nan 8.250 nan 0.000 0.442 105 A N 0.608 123.437 122.820 0.015 0.000 1.984 105 A HA -0.020 4.300 4.320 0.000 0.000 0.214 105 A C 1.321 178.910 177.584 0.009 0.000 1.173 105 A CA 0.573 52.617 52.037 0.011 0.000 0.673 105 A CB -0.121 18.886 19.000 0.011 0.000 0.830 105 A HN 0.215 nan 8.150 nan 0.000 0.453 106 T N -0.457 114.104 114.554 0.011 0.000 2.930 106 T HA 0.252 4.602 4.350 0.000 0.000 0.306 106 T C 1.134 175.839 174.700 0.008 0.000 1.045 106 T CA -0.186 61.919 62.100 0.009 0.000 1.134 106 T CB 0.326 69.201 68.868 0.011 0.000 0.961 106 T HN 0.279 nan 8.240 nan 0.000 0.545 107 R N 2.605 123.108 120.500 0.005 0.000 2.221 107 R HA 0.113 4.453 4.340 0.000 0.000 0.195 107 R C 1.375 177.677 176.300 0.004 0.000 0.956 107 R CA 0.517 56.620 56.100 0.004 0.000 1.064 107 R CB -0.264 30.037 30.300 0.002 0.000 1.049 107 R HN 0.764 nan 8.270 nan 0.000 0.534 108 N N 0.294 118.996 118.700 0.004 0.000 2.203 108 N HA -0.015 4.725 4.740 0.000 0.000 0.207 108 N C -0.264 175.250 175.510 0.006 0.000 1.130 108 N CA -0.163 52.889 53.050 0.004 0.000 0.861 108 N CB -0.105 38.383 38.487 0.002 0.000 1.005 108 N HN -0.135 nan 8.380 nan 0.000 0.507 109 N N -0.003 118.701 118.700 0.008 0.000 2.714 109 N HA -0.181 4.559 4.740 0.000 0.000 0.250 109 N C -1.278 174.238 175.510 0.011 0.000 1.117 109 N CA 0.801 53.858 53.050 0.010 0.000 0.719 109 N CB -1.220 37.273 38.487 0.010 0.000 1.081 109 N HN 0.609 nan 8.380 nan 0.000 0.557 110 K N 0.425 120.830 120.400 0.009 0.000 2.425 110 K HA 0.563 4.883 4.320 0.000 0.000 0.259 110 K C -0.091 176.514 176.600 0.009 0.000 0.978 110 K CA -0.296 55.996 56.287 0.009 0.000 0.883 110 K CB 1.549 34.052 32.500 0.006 0.000 1.110 110 K HN 0.084 nan 8.250 nan 0.000 0.436 111 I N 1.233 121.809 120.570 0.010 0.000 2.569 111 I HA 0.409 4.579 4.170 0.000 0.000 0.296 111 I C 0.274 176.393 176.117 0.003 0.000 1.028 111 I CA -0.889 60.415 61.300 0.007 0.000 1.082 111 I CB 2.293 40.300 38.000 0.011 0.000 1.264 111 I HN 0.612 nan 8.210 nan 0.000 0.429 112 G N 4.132 112.930 108.800 -0.004 0.000 2.400 112 G HA2 0.647 4.607 3.960 0.000 0.000 0.333 112 G HA3 0.647 4.607 3.960 0.000 0.000 0.333 112 G C -1.236 173.639 174.900 -0.040 0.000 1.143 112 G CA -0.414 44.682 45.100 -0.007 0.000 0.914 112 G HN 0.322 nan 8.290 nan 0.000 0.480 113 V N 2.580 122.464 119.914 -0.051 0.000 2.444 113 V HA 0.408 4.528 4.120 0.000 0.000 0.294 113 V C -0.076 175.983 176.094 -0.058 0.000 1.022 113 V CA -0.556 61.671 62.300 -0.123 0.000 0.850 113 V CB 1.302 33.037 31.823 -0.147 0.000 0.992 113 V HN 0.572 nan 8.190 nan 0.000 0.426 114 L N 4.570 125.777 121.223 -0.027 0.000 2.322 114 L HA 0.986 5.327 4.340 0.000 0.000 0.279 114 L C 0.694 177.654 176.870 0.150 0.000 1.036 114 L CA -0.045 54.851 54.840 0.093 0.000 0.807 114 L CB 1.659 43.845 42.059 0.211 0.000 1.226 114 L HN 0.822 nan 8.230 nan 0.000 0.433 115 G N 0.261 109.175 108.800 0.189 0.000 2.489 115 G HA2 0.390 4.350 3.960 0.000 0.000 0.305 115 G HA3 0.390 4.350 3.960 0.000 0.000 0.305 115 G C -0.824 174.149 174.900 0.122 0.000 1.311 115 G CA -0.279 44.884 45.100 0.105 0.000 0.813 115 G HN 0.550 nan 8.290 nan 0.000 0.480 116 T N -0.959 113.630 114.554 0.058 0.000 2.856 116 T HA 0.311 4.661 4.350 0.000 0.000 0.306 116 T C 1.619 176.343 174.700 0.041 0.000 1.062 116 T CA 0.140 62.276 62.100 0.061 0.000 1.083 116 T CB 1.160 70.056 68.868 0.046 0.000 0.984 116 T HN 0.865 nan 8.240 nan 0.000 0.542 117 L N 2.416 123.656 121.223 0.028 0.000 2.043 117 L HA 0.081 4.421 4.340 0.000 0.000 0.212 117 L C 2.580 179.468 176.870 0.030 0.000 1.075 117 L CA 2.595 57.447 54.840 0.020 0.000 0.752 117 L CB -1.385 40.682 42.059 0.014 0.000 0.891 117 L HN 1.001 nan 8.230 nan 0.000 0.432 118 G N -2.390 106.433 108.800 0.039 0.000 2.421 118 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 118 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 118 G C 1.456 176.385 174.900 0.047 0.000 1.171 118 G CA 1.152 46.277 45.100 0.042 0.000 0.775 118 G HN 0.425 nan 8.290 nan 0.000 0.543 119 T N 0.914 115.503 114.554 0.058 0.000 2.652 119 T HA -0.170 4.180 4.350 0.000 0.000 0.267 119 T C 2.673 177.424 174.700 0.086 0.000 1.039 119 T CA 2.121 64.267 62.100 0.078 0.000 1.153 119 T CB -0.529 68.399 68.868 0.100 0.000 0.863 119 T HN 0.346 nan 8.240 nan 0.000 0.428 120 V N 0.555 120.512 119.914 0.072 0.000 2.515 120 V HA -0.054 4.066 4.120 0.000 0.000 0.250 120 V C 2.038 178.160 176.094 0.048 0.000 1.058 120 V CA 1.601 63.941 62.300 0.065 0.000 1.064 120 V CB -0.763 31.085 31.823 0.041 0.000 0.675 120 V HN 0.447 nan 8.190 nan 0.000 0.461 121 E N 1.830 122.052 120.200 0.036 0.000 2.150 121 E HA -0.046 4.304 4.350 0.000 0.000 0.193 121 E C 1.648 178.263 176.600 0.025 0.000 0.985 121 E CA 1.086 57.502 56.400 0.026 0.000 0.814 121 E CB -0.132 29.580 29.700 0.020 0.000 0.752 121 E HN 0.885 nan 8.360 nan 0.000 0.466 125 Y N 1.225 121.529 120.300 0.006 0.000 2.130 125 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 125 Y C -0.490 175.414 175.900 0.008 0.000 1.124 125 Y CA 2.576 60.681 58.100 0.008 0.000 1.118 125 Y CB -1.182 37.285 38.460 0.012 0.000 0.994 125 Y HN 0.282 nan 8.280 nan 0.000 0.497 126 P HA -0.194 nan 4.420 nan 0.000 0.216 126 P C 1.821 179.151 177.300 0.051 0.000 1.153 126 P CA 2.373 65.527 63.100 0.090 0.000 0.858 126 P CB -0.207 31.533 31.700 0.067 0.000 0.789 127 T N -1.157 113.414 114.554 0.028 0.000 2.652 127 T HA -0.191 4.159 4.350 0.000 0.000 0.267 127 T C 1.756 176.453 174.700 -0.005 0.000 1.039 127 T CA 1.855 63.955 62.100 0.001 0.000 1.153 127 T CB -0.807 68.050 68.868 -0.019 0.000 0.863 127 T HN -0.004 nan 8.240 nan 0.000 0.428 128 A N 0.638 123.449 122.820 -0.016 0.000 1.898 128 A HA 0.086 4.406 4.320 0.000 0.000 0.216 128 A C 2.351 179.947 177.584 0.019 0.000 1.181 128 A CA 1.290 53.315 52.037 -0.019 0.000 0.620 128 A CB -0.807 18.153 19.000 -0.067 0.000 0.819 128 A HN 0.561 nan 8.150 nan 0.000 0.442 129 L N -0.645 120.610 121.223 0.054 0.000 2.017 129 L HA -0.206 4.134 4.340 0.000 0.000 0.208 129 L C 2.533 179.425 176.870 0.037 0.000 1.073 129 L CA 1.806 56.684 54.840 0.062 0.000 0.745 129 L CB -0.372 41.738 42.059 0.085 0.000 0.894 129 L HN 0.332 nan 8.230 nan 0.000 0.432 130 K N -0.297 120.120 120.400 0.030 0.000 2.288 130 K HA -0.038 4.282 4.320 0.000 0.000 0.201 130 K C 2.062 178.669 176.600 0.011 0.000 1.048 130 K CA 0.848 57.146 56.287 0.019 0.000 0.956 130 K CB -0.278 32.233 32.500 0.017 0.000 0.746 130 K HN 0.383 nan 8.250 nan 0.000 0.461 131 G N 1.305 110.109 108.800 0.007 0.000 2.448 131 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 131 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 131 G C 1.395 176.298 174.900 0.004 0.000 1.127 131 G CA 0.589 45.689 45.100 0.001 0.000 0.766 131 G HN 0.115 nan 8.290 nan 0.000 0.552 132 L N -1.016 120.214 121.223 0.011 0.000 2.253 132 L HA 0.267 4.607 4.340 0.000 0.000 0.205 132 L C 0.547 177.425 176.870 0.013 0.000 1.078 132 L CA 0.228 55.075 54.840 0.013 0.000 0.805 132 L CB 0.224 42.294 42.059 0.018 0.000 0.963 132 L HN 0.110 nan 8.230 nan 0.000 0.459 133 N N -0.315 118.394 118.700 0.016 0.000 2.549 133 N HA 0.187 4.927 4.740 0.000 0.000 0.290 133 N C 0.107 175.625 175.510 0.014 0.000 1.122 133 N CA -0.285 52.773 53.050 0.015 0.000 0.885 133 N CB 1.353 39.850 38.487 0.017 0.000 1.455 133 N HN -0.087 nan 8.380 nan 0.000 0.521 134 R N 1.683 122.190 120.500 0.011 0.000 2.240 134 R HA 0.167 4.507 4.340 0.000 0.000 0.203 134 R C 0.898 177.204 176.300 0.010 0.000 1.011 134 R CA 0.581 56.687 56.100 0.010 0.000 1.007 134 R CB 0.460 30.764 30.300 0.007 0.000 0.911 134 R HN 0.407 nan 8.270 nan 0.000 0.468 135 R N 0.281 120.787 120.500 0.010 0.000 2.297 135 R HA 0.100 4.440 4.340 0.000 0.000 0.197 135 R C 0.540 176.847 176.300 0.012 0.000 0.943 135 R CA -0.044 56.062 56.100 0.010 0.000 1.038 135 R CB 0.437 30.741 30.300 0.008 0.000 0.957 135 R HN -0.065 nan 8.270 nan 0.000 0.484 136 V N 2.423 122.346 119.914 0.015 0.000 2.637 136 V HA -0.006 4.114 4.120 0.000 0.000 0.296 136 V C -0.057 176.048 176.094 0.017 0.000 1.046 136 V CA 0.018 62.329 62.300 0.017 0.000 1.066 136 V CB 0.973 32.809 31.823 0.022 0.000 0.968 136 V HN 0.204 nan 8.190 nan 0.000 0.483 137 E N 5.073 125.282 120.200 0.016 0.000 2.216 137 E HA 0.533 4.883 4.350 0.000 0.000 0.279 137 E C -1.243 175.368 176.600 0.018 0.000 0.997 137 E CA -0.555 55.854 56.400 0.015 0.000 0.817 137 E CB 2.118 31.825 29.700 0.011 0.000 1.096 137 E HN 0.493 nan 8.360 nan 0.000 0.393 138 V N 2.742 122.668 119.914 0.020 0.000 2.577 138 V HA 0.225 4.345 4.120 0.000 0.000 0.303 138 V C -1.013 175.093 176.094 0.020 0.000 1.042 138 V CA -0.936 61.378 62.300 0.023 0.000 0.872 138 V CB 1.987 33.832 31.823 0.037 0.000 0.998 138 V HN 0.648 nan 8.190 nan 0.000 0.423 139 D N 2.152 122.561 120.400 0.015 0.000 2.278 139 D HA 0.656 5.297 4.640 0.000 0.000 0.245 139 D C -0.560 175.746 176.300 0.010 0.000 1.052 139 D CA -0.099 53.908 54.000 0.013 0.000 0.834 139 D CB 1.851 42.658 40.800 0.011 0.000 1.194 139 D HN 0.499 nan 8.370 nan 0.000 0.481 140 S N 1.551 117.259 115.700 0.012 0.000 2.472 140 S HA 0.643 5.113 4.470 0.000 0.000 0.303 140 S C -1.248 173.354 174.600 0.003 0.000 1.099 140 S CA -0.657 57.550 58.200 0.011 0.000 1.077 140 S CB 1.026 64.242 63.200 0.027 0.000 1.031 140 S HN 0.350 nan 8.310 nan 0.000 0.487 141 L N 3.295 124.514 121.223 -0.007 0.000 2.441 141 L HA 0.730 5.070 4.340 0.000 0.000 0.270 141 L C -0.188 176.654 176.870 -0.046 0.000 0.973 141 L CA -0.342 54.482 54.840 -0.027 0.000 0.842 141 L CB 1.084 43.123 42.059 -0.033 0.000 1.239 141 L HN 0.730 nan 8.230 nan 0.000 0.406 142 A N 3.704 126.495 122.820 -0.049 0.000 2.462 142 A HA 0.432 4.752 4.320 0.000 0.000 0.243 142 A C -0.025 177.458 177.584 -0.167 0.000 1.076 142 A CA -0.047 51.952 52.037 -0.064 0.000 0.773 142 A CB -0.064 18.912 19.000 -0.041 0.000 1.010 142 A HN 0.866 nan 8.150 nan 0.000 0.493 143 C N 4.719 123.874 119.300 -0.240 0.000 3.335 143 C HA 0.332 4.792 4.460 0.000 0.000 0.217 143 C C -1.405 173.360 174.990 -0.376 0.000 1.330 143 C CA -0.595 58.074 59.018 -0.582 0.000 1.470 143 C CB -0.065 26.842 27.740 -1.389 0.000 1.806 143 C HN 0.778 nan 8.230 nan 0.000 0.468 144 P HA -0.156 nan 4.420 nan 0.000 0.216 144 P C 1.320 178.615 177.300 -0.009 0.000 1.150 144 P CA 1.518 64.584 63.100 -0.056 0.000 0.843 144 P CB 0.175 31.852 31.700 -0.039 0.000 0.787 145 K N -2.336 118.058 120.400 -0.010 0.000 2.432 145 K HA 0.017 4.337 4.320 0.000 0.000 0.196 145 K C 1.675 178.411 176.600 0.226 0.000 1.038 145 K CA 0.503 56.848 56.287 0.097 0.000 0.986 145 K CB -0.307 32.254 32.500 0.103 0.000 0.782 145 K HN 0.052 nan 8.250 nan 0.000 0.485 146 F N 0.661 120.558 119.950 -0.088 0.000 2.146 146 F HA -0.153 4.375 4.527 0.000 0.000 0.298 146 F C 2.215 178.009 175.800 -0.009 0.000 1.096 146 F CA 0.438 58.345 58.000 -0.154 0.000 1.275 146 F CB -0.943 37.721 39.000 -0.560 0.000 1.008 146 F HN -0.256 nan 8.300 nan 0.000 0.480 147 V N -0.755 119.308 119.914 0.247 0.000 2.332 147 V HA -0.302 3.818 4.120 0.000 0.000 0.248 147 V C 2.395 178.512 176.094 0.038 0.000 1.055 147 V CA 2.190 64.499 62.300 0.016 0.000 1.038 147 V CB -0.884 30.838 31.823 -0.167 0.000 0.651 147 V HN 0.283 nan 8.190 nan 0.000 0.450 148 S N -0.605 115.139 115.700 0.074 0.000 2.387 148 S HA -0.125 4.345 4.470 0.000 0.000 0.226 148 S C 1.977 176.645 174.600 0.114 0.000 1.026 148 S CA 1.247 59.498 58.200 0.085 0.000 0.972 148 S CB -0.044 63.196 63.200 0.066 0.000 0.814 148 S HN 0.387 nan 8.310 nan 0.000 0.477 149 V N 1.592 121.572 119.914 0.111 0.000 2.392 149 V HA -0.144 3.976 4.120 0.000 0.000 0.249 149 V C 2.235 178.455 176.094 0.210 0.000 1.059 149 V CA 1.431 63.792 62.300 0.102 0.000 1.051 149 V CB -0.667 31.169 31.823 0.022 0.000 0.658 149 V HN 0.336 nan 8.190 nan 0.000 0.455 150 V N -0.376 119.683 119.914 0.241 0.000 2.283 150 V HA -0.186 3.934 4.120 0.000 0.000 0.243 150 V C 2.385 178.767 176.094 0.481 0.000 1.039 150 V CA 1.854 64.380 62.300 0.377 0.000 1.016 150 V CB -0.625 31.370 31.823 0.286 0.000 0.650 150 V HN 0.567 nan 8.190 nan 0.000 0.449 151 E N 1.008 121.426 120.200 0.363 0.000 2.110 151 E HA -0.181 4.169 4.350 0.000 0.000 0.193 151 E C 2.332 179.043 176.600 0.185 0.000 0.988 151 E CA 1.682 58.248 56.400 0.277 0.000 0.804 151 E CB -0.254 29.572 29.700 0.209 0.000 0.745 151 E HN 0.724 nan 8.360 nan 0.000 0.458 152 S N -0.582 115.215 115.700 0.160 0.000 2.481 152 S HA 0.024 4.494 4.470 0.000 0.000 0.231 152 S C 1.722 176.366 174.600 0.074 0.000 0.996 152 S CA 0.789 59.044 58.200 0.092 0.000 0.942 152 S CB 0.162 63.401 63.200 0.066 0.000 0.768 152 S HN 0.400 nan 8.310 nan 0.000 0.520 153 G N 1.018 109.908 108.800 0.150 0.000 2.176 153 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 153 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 153 G C 0.496 175.246 174.900 -0.250 0.000 0.979 153 G CA 0.363 45.433 45.100 -0.049 0.000 0.641 153 G HN 0.574 nan 8.290 nan 0.000 0.530 154 E N -0.533 119.628 120.200 -0.065 0.000 2.338 154 E HA -0.087 4.263 4.350 0.000 0.000 0.197 154 E C 1.935 178.477 176.600 -0.098 0.000 1.007 154 E CA 1.261 57.611 56.400 -0.083 0.000 0.849 154 E CB -0.317 29.372 29.700 -0.017 0.000 0.774 154 E HN 0.956 nan 8.360 nan 0.000 0.506 155 Y N 0.758 121.041 120.300 -0.028 0.000 2.298 155 Y HA -0.148 4.402 4.550 0.000 0.000 0.287 155 Y C 1.532 177.399 175.900 -0.055 0.000 1.164 155 Y CA 0.862 58.922 58.100 -0.067 0.000 1.229 155 Y CB -0.346 38.073 38.460 -0.068 0.000 0.977 155 Y HN -0.206 nan 8.280 nan 0.000 0.538 156 K N 0.609 120.655 120.400 -0.590 0.000 2.555 156 K HA 0.095 4.415 4.320 0.000 0.000 0.193 156 K C -0.014 176.487 176.600 -0.165 0.000 1.032 156 K CA 0.474 56.542 56.287 -0.364 0.000 1.004 156 K CB 0.026 32.254 32.500 -0.453 0.000 0.804 156 K HN 0.240 nan 8.250 nan 0.000 0.496 157 S N -2.109 113.516 115.700 -0.126 0.000 2.685 157 S HA 0.434 4.904 4.470 0.000 0.000 0.282 157 S C 0.361 174.925 174.600 -0.059 0.000 1.159 157 S CA -0.494 57.655 58.200 -0.084 0.000 0.833 157 S CB 1.652 64.799 63.200 -0.088 0.000 1.151 157 S HN 0.109 nan 8.310 nan 0.000 0.485 158 A N 1.154 123.946 122.820 -0.047 0.000 1.969 158 A HA -0.021 4.299 4.320 0.000 0.000 0.218 158 A C 1.881 179.442 177.584 -0.040 0.000 1.169 158 A CA 1.486 53.501 52.037 -0.037 0.000 0.635 158 A CB -1.092 17.892 19.000 -0.028 0.000 0.810 158 A HN 0.808 nan 8.150 nan 0.000 0.445 159 I N -2.302 118.243 120.570 -0.041 0.000 2.315 159 I HA -0.216 3.954 4.170 0.000 0.000 0.251 159 I C 2.267 178.355 176.117 -0.049 0.000 1.125 159 I CA 1.705 62.982 61.300 -0.039 0.000 1.392 159 I CB -0.977 37.003 38.000 -0.034 0.000 1.065 159 I HN 0.212 nan 8.210 nan 0.000 0.424 160 A N 1.437 124.220 122.820 -0.060 0.000 2.014 160 A HA -0.105 4.215 4.320 0.000 0.000 0.218 160 A C 2.383 179.898 177.584 -0.114 0.000 1.163 160 A CA 1.130 53.115 52.037 -0.086 0.000 0.652 160 A CB -0.426 18.529 19.000 -0.075 0.000 0.808 160 A HN 0.438 nan 8.150 nan 0.000 0.449 161 K N -0.145 120.204 120.400 -0.085 0.000 2.057 161 K HA -0.159 4.161 4.320 0.000 0.000 0.207 161 K C 2.207 178.742 176.600 -0.108 0.000 1.049 161 K CA 1.612 57.847 56.287 -0.087 0.000 0.931 161 K CB -0.127 32.347 32.500 -0.043 0.000 0.714 161 K HN 0.479 nan 8.250 nan 0.000 0.440 162 K N 1.017 121.370 120.400 -0.078 0.000 2.057 162 K HA -0.118 4.202 4.320 0.000 0.000 0.206 162 K C 1.951 178.496 176.600 -0.092 0.000 1.050 162 K CA 1.164 57.407 56.287 -0.073 0.000 0.935 162 K CB 0.038 32.514 32.500 -0.041 0.000 0.715 162 K HN -0.068 nan 8.250 nan 0.000 0.439 163 V N 1.053 120.922 119.914 -0.075 0.000 2.332 163 V HA -0.226 3.894 4.120 0.000 0.000 0.248 163 V C 2.389 178.463 176.094 -0.033 0.000 1.055 163 V CA 1.477 63.756 62.300 -0.035 0.000 1.038 163 V CB -0.194 31.624 31.823 -0.008 0.000 0.651 163 V HN 0.152 nan 8.190 nan 0.000 0.450 164 V N 0.181 120.003 119.914 -0.153 0.000 2.358 164 V HA -0.212 3.908 4.120 0.000 0.000 0.246 164 V C 2.696 178.506 176.094 -0.473 0.000 1.047 164 V CA 1.912 64.076 62.300 -0.225 0.000 1.035 164 V CB -1.029 30.594 31.823 -0.333 0.000 0.658 164 V HN 0.555 nan 8.190 nan 0.000 0.452 165 A N -0.460 121.993 122.820 -0.613 0.000 1.933 165 A HA -0.279 4.041 4.320 0.000 0.000 0.218 165 A C 2.249 179.587 177.584 -0.410 0.000 1.175 165 A CA 2.107 53.602 52.037 -0.904 0.000 0.628 165 A CB -0.469 18.298 19.000 -0.389 0.000 0.814 165 A HN 0.630 nan 8.150 nan 0.000 0.444 166 E N -0.279 119.801 120.200 -0.201 0.000 2.028 166 E HA -0.124 4.226 4.350 0.000 0.000 0.191 166 E C 2.212 178.768 176.600 -0.072 0.000 0.988 166 E CA 1.370 57.718 56.400 -0.087 0.000 0.799 166 E CB -0.062 29.609 29.700 -0.049 0.000 0.755 166 E HN 0.551 nan 8.360 nan 0.000 0.447 167 S N 0.402 116.061 115.700 -0.069 0.000 2.368 167 S HA -0.036 4.434 4.470 0.000 0.000 0.224 167 S C 1.684 176.247 174.600 -0.061 0.000 1.029 167 S CA 0.749 58.905 58.200 -0.072 0.000 0.988 167 S CB -0.034 63.112 63.200 -0.090 0.000 0.838 167 S HN 0.288 nan 8.310 nan 0.000 0.462 168 L N 1.485 122.676 121.223 -0.055 0.000 2.611 168 L HA 0.186 4.526 4.340 0.000 0.000 0.229 168 L C 1.763 178.752 176.870 0.198 0.000 1.137 168 L CA -0.062 54.813 54.840 0.059 0.000 0.901 168 L CB -0.297 41.830 42.059 0.113 0.000 1.098 168 L HN 0.238 nan 8.230 nan 0.000 0.456 169 L N 1.750 123.056 121.223 0.138 0.000 2.046 169 L HA -0.043 4.297 4.340 0.000 0.000 0.208 169 L C -0.373 176.587 176.870 0.149 0.000 1.077 169 L CA 2.036 57.012 54.840 0.228 0.000 0.747 169 L CB -1.459 40.686 42.059 0.143 0.000 0.896 169 L HN 0.081 nan 8.230 nan 0.000 0.432 170 P HA -0.211 nan 4.420 nan 0.000 0.217 170 P C 2.110 179.446 177.300 0.059 0.000 1.151 170 P CA 1.528 64.662 63.100 0.056 0.000 0.849 170 P CB -0.129 31.591 31.700 0.033 0.000 0.787 171 L N -1.147 120.127 121.223 0.084 0.000 2.191 171 L HA -0.140 4.200 4.340 0.000 0.000 0.212 171 L C 2.110 179.006 176.870 0.044 0.000 1.103 171 L CA 1.172 56.053 54.840 0.069 0.000 0.769 171 L CB -0.727 41.390 42.059 0.096 0.000 0.908 171 L HN -0.006 nan 8.230 nan 0.000 0.438 172 K N 0.171 120.599 120.400 0.046 0.000 2.283 172 K HA -0.058 4.262 4.320 0.000 0.000 0.202 172 K C 2.086 178.679 176.600 -0.011 0.000 1.048 172 K CA 1.351 57.628 56.287 -0.017 0.000 0.948 172 K CB -0.343 32.129 32.500 -0.046 0.000 0.742 172 K HN 0.401 nan 8.250 nan 0.000 0.458 173 S N 0.212 115.917 115.700 0.010 0.000 2.562 173 S HA -0.030 4.440 4.470 0.000 0.000 0.221 173 S C 1.102 175.704 174.600 0.004 0.000 0.975 173 S CA 0.044 58.248 58.200 0.006 0.000 0.918 173 S CB -0.550 62.657 63.200 0.013 0.000 0.772 173 S HN 0.375 nan 8.310 nan 0.000 0.531 174 T N -0.442 114.116 114.554 0.005 0.000 2.936 174 T HA 0.586 4.936 4.350 0.000 0.000 0.282 174 T C -0.136 174.563 174.700 -0.002 0.000 1.003 174 T CA -0.906 61.196 62.100 0.004 0.000 1.005 174 T CB 1.226 70.099 68.868 0.009 0.000 1.097 174 T HN -0.022 nan 8.240 nan 0.000 0.532 175 K N 0.805 121.204 120.400 -0.002 0.000 2.493 175 K HA 0.369 4.689 4.320 0.000 0.000 0.207 175 K C 0.079 176.677 176.600 -0.003 0.000 1.033 175 K CA -0.363 55.921 56.287 -0.005 0.000 1.161 175 K CB -0.203 32.295 32.500 -0.004 0.000 0.873 175 K HN 0.486 nan 8.250 nan 0.000 0.491 176 I N 3.054 123.625 120.570 0.001 0.000 2.845 176 I HA -0.125 4.045 4.170 0.000 0.000 0.296 176 I C 0.888 177.005 176.117 0.000 0.000 1.216 176 I CA 0.834 62.136 61.300 0.004 0.000 1.438 176 I CB 0.391 38.396 38.000 0.009 0.000 1.342 176 I HN 0.395 nan 8.210 nan 0.000 0.577 177 D N 2.594 122.995 120.400 0.001 0.000 2.469 177 D HA 0.049 4.689 4.640 0.000 0.000 0.213 177 D C -0.034 176.267 176.300 0.002 0.000 1.135 177 D CA 0.004 54.003 54.000 -0.001 0.000 0.834 177 D CB 0.525 41.324 40.800 -0.002 0.000 1.009 177 D HN 0.397 nan 8.370 nan 0.000 0.507 178 T N -0.085 114.472 114.554 0.005 0.000 3.032 178 T HA 0.499 4.849 4.350 0.000 0.000 0.312 178 T C -1.121 173.582 174.700 0.004 0.000 1.078 178 T CA -0.595 61.508 62.100 0.005 0.000 1.028 178 T CB 2.480 71.351 68.868 0.006 0.000 1.091 178 T HN -0.144 nan 8.240 nan 0.000 0.457 179 V N 4.185 124.102 119.914 0.005 0.000 2.483 179 V HA 0.489 4.609 4.120 0.000 0.000 0.297 179 V C -0.252 175.833 176.094 -0.015 0.000 1.027 179 V CA -0.835 61.467 62.300 0.003 0.000 0.855 179 V CB 1.539 33.382 31.823 0.033 0.000 0.995 179 V HN 0.814 nan 8.190 nan 0.000 0.424 180 I N 5.532 126.061 120.570 -0.069 0.000 2.352 180 I HA 0.267 4.437 4.170 0.000 0.000 0.290 180 I C 0.036 176.083 176.117 -0.116 0.000 1.036 180 I CA -0.274 60.946 61.300 -0.133 0.000 1.336 180 I CB 0.986 38.791 38.000 -0.326 0.000 1.407 180 I HN 0.394 nan 8.210 nan 0.000 0.497 181 L N 6.946 128.152 121.223 -0.028 0.000 2.462 181 L HA 0.194 4.534 4.340 0.000 0.000 0.283 181 L C 1.300 178.137 176.870 -0.055 0.000 1.166 181 L CA -0.095 54.792 54.840 0.078 0.000 0.964 181 L CB 0.129 42.267 42.059 0.132 0.000 1.294 181 L HN 0.814 nan 8.230 nan 0.000 0.449 182 G N 1.853 110.560 108.800 -0.155 0.000 3.440 182 G HA2 0.139 4.099 3.960 0.000 0.000 0.263 182 G HA3 0.139 4.099 3.960 0.000 0.000 0.263 182 G C -0.074 174.746 174.900 -0.134 0.000 1.236 182 G CA -0.081 44.905 45.100 -0.190 0.000 0.927 182 G HN 0.595 nan 8.290 nan 0.000 0.530 183 C N 0.500 119.550 119.300 -0.418 0.000 2.608 183 C HA 0.548 5.008 4.460 0.000 0.000 0.325 183 C C 1.879 176.693 174.990 -0.293 0.000 1.147 183 C CA 0.145 58.857 59.018 -0.511 0.000 1.359 183 C CB 0.852 27.861 27.740 -1.219 0.000 1.912 183 C HN 0.412 nan 8.230 nan 0.000 0.466 184 T N 0.817 115.332 114.554 -0.064 0.000 2.977 184 T HA -0.143 4.207 4.350 0.000 0.000 0.271 184 T C 1.098 175.776 174.700 -0.037 0.000 1.105 184 T CA 1.781 63.870 62.100 -0.018 0.000 1.116 184 T CB -0.499 68.383 68.868 0.024 0.000 0.878 184 T HN 0.912 nan 8.240 nan 0.000 0.509 185 H N -0.282 118.774 119.070 -0.023 0.000 2.462 185 H HA 0.126 4.682 4.556 0.000 0.000 0.292 185 H C 1.562 176.938 175.328 0.079 0.000 1.049 185 H CA 1.297 57.380 56.048 0.059 0.000 1.334 185 H CB -0.329 29.561 29.762 0.214 0.000 1.404 185 H HN 0.341 nan 8.280 nan 0.000 0.544 186 Y N -0.136 120.197 120.300 0.056 0.000 2.352 186 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 186 Y C -0.722 175.092 175.900 -0.143 0.000 1.136 186 Y CA -0.321 57.773 58.100 -0.010 0.000 1.227 186 Y CB -1.572 36.945 38.460 0.094 0.000 0.991 186 Y HN 0.292 nan 8.280 nan 0.000 0.545 187 P HA -0.168 nan 4.420 nan 0.000 0.217 187 P C 1.762 178.886 177.300 -0.293 0.000 1.148 187 P CA 1.178 64.185 63.100 -0.155 0.000 0.828 187 P CB 0.002 31.585 31.700 -0.196 0.000 0.783 188 L N -1.695 119.237 121.223 -0.485 0.000 2.261 188 L HA -0.121 4.219 4.340 0.000 0.000 0.216 188 L C 1.935 178.559 176.870 -0.410 0.000 1.114 188 L CA 1.652 56.075 54.840 -0.694 0.000 0.777 188 L CB -1.392 39.886 42.059 -1.300 0.000 0.910 188 L HN 0.136 nan 8.230 nan 0.000 0.440 189 L N -1.002 120.047 121.223 -0.291 0.000 2.607 189 L HA -0.017 4.323 4.340 0.000 0.000 0.228 189 L C 2.250 179.019 176.870 -0.170 0.000 1.123 189 L CA -0.021 54.674 54.840 -0.243 0.000 0.890 189 L CB -0.150 41.652 42.059 -0.427 0.000 1.103 189 L HN 0.185 nan 8.230 nan 0.000 0.468 190 K N 1.405 121.726 120.400 -0.131 0.000 2.032 190 K HA -0.150 4.170 4.320 0.000 0.000 0.209 190 K C -0.610 175.959 176.600 -0.051 0.000 1.048 190 K CA 1.507 57.749 56.287 -0.074 0.000 0.927 190 K CB -0.573 31.886 32.500 -0.069 0.000 0.712 190 K HN 0.129 nan 8.250 nan 0.000 0.441 191 P HA -0.143 nan 4.420 nan 0.000 0.216 191 P C 1.149 178.440 177.300 -0.015 0.000 1.150 191 P CA 1.305 64.389 63.100 -0.027 0.000 0.837 191 P CB -0.003 31.683 31.700 -0.024 0.000 0.786 192 I N -1.266 119.283 120.570 -0.034 0.000 2.252 192 I HA -0.203 3.967 4.170 0.000 0.000 0.245 192 I C 2.250 178.370 176.117 0.004 0.000 1.102 192 I CA 1.409 62.691 61.300 -0.030 0.000 1.385 192 I CB -0.543 37.406 38.000 -0.085 0.000 1.064 192 I HN -0.126 nan 8.210 nan 0.000 0.414 193 I N 0.563 121.122 120.570 -0.019 0.000 2.394 193 I HA -0.229 3.941 4.170 0.000 0.000 0.251 193 I C 2.353 178.527 176.117 0.096 0.000 1.136 193 I CA 1.310 62.640 61.300 0.049 0.000 1.425 193 I CB -0.325 37.685 38.000 0.018 0.000 1.079 193 I HN 0.234 nan 8.210 nan 0.000 0.425 194 E N 0.789 121.017 120.200 0.046 0.000 2.072 194 E HA -0.180 4.170 4.350 0.000 0.000 0.191 194 E C 1.877 178.502 176.600 0.041 0.000 0.985 194 E CA 1.034 57.455 56.400 0.036 0.000 0.801 194 E CB -0.076 29.631 29.700 0.011 0.000 0.750 194 E HN 0.429 nan 8.360 nan 0.000 0.452 195 N N 0.398 119.129 118.700 0.051 0.000 2.104 195 N HA -0.124 4.616 4.740 0.000 0.000 0.190 195 N C 0.703 176.263 175.510 0.082 0.000 1.024 195 N CA 0.629 53.710 53.050 0.052 0.000 0.853 195 N CB -0.438 38.081 38.487 0.054 0.000 1.008 195 N HN 0.029 nan 8.380 nan 0.000 0.424 199 D N -0.065 120.316 120.400 -0.031 0.000 2.218 199 D HA -0.047 4.593 4.640 0.000 0.000 0.204 199 D C 2.417 178.706 176.300 -0.019 0.000 0.976 199 D CA 1.673 55.661 54.000 -0.021 0.000 0.853 199 D CB -0.264 40.525 40.800 -0.019 0.000 0.939 199 D HN 0.529 nan 8.370 nan 0.000 0.481 200 G N -0.108 108.677 108.800 -0.025 0.000 2.679 200 G HA2 0.021 3.981 3.960 0.000 0.000 0.212 200 G HA3 0.021 3.981 3.960 0.000 0.000 0.212 200 G C 0.516 175.407 174.900 -0.016 0.000 1.137 200 G CA 0.133 45.220 45.100 -0.021 0.000 0.787 200 G HN 0.149 nan 8.290 nan 0.000 0.534 201 V N 0.842 120.747 119.914 -0.014 0.000 2.409 201 V HA 0.678 4.798 4.120 0.000 0.000 0.291 201 V C 0.220 176.314 176.094 0.000 0.000 1.020 201 V CA -1.280 61.017 62.300 -0.005 0.000 0.848 201 V CB 1.251 33.072 31.823 -0.002 0.000 0.990 201 V HN 0.292 nan 8.190 nan 0.000 0.430 202 A N 4.955 127.777 122.820 0.003 0.000 2.362 202 A HA 0.685 5.005 4.320 0.000 0.000 0.276 202 A C -0.322 177.267 177.584 0.008 0.000 1.153 202 A CA -0.273 51.767 52.037 0.004 0.000 0.813 202 A CB 0.581 19.583 19.000 0.004 0.000 1.081 202 A HN 0.702 nan 8.150 nan 0.000 0.507 203 V N 4.639 124.559 119.914 0.009 0.000 2.398 203 V HA 0.287 4.407 4.120 0.000 0.000 0.286 203 V C -0.309 175.789 176.094 0.008 0.000 1.026 203 V CA -0.529 61.779 62.300 0.013 0.000 0.868 203 V CB 1.339 33.172 31.823 0.018 0.000 0.982 203 V HN 0.683 nan 8.190 nan 0.000 0.443 204 I N 4.505 125.079 120.570 0.007 0.000 2.307 204 I HA 0.295 4.465 4.170 0.000 0.000 0.289 204 I C 0.236 176.358 176.117 0.008 0.000 1.021 204 I CA -0.424 60.880 61.300 0.007 0.000 1.224 204 I CB 1.149 39.153 38.000 0.007 0.000 1.376 204 I HN 0.580 nan 8.210 nan 0.000 0.470 205 N N 4.348 123.051 118.700 0.004 0.000 2.402 205 N HA 0.010 4.750 4.740 0.000 0.000 0.252 205 N C 1.105 176.626 175.510 0.018 0.000 1.118 205 N CA 0.065 53.115 53.050 -0.000 0.000 0.945 205 N CB 0.907 39.379 38.487 -0.025 0.000 1.147 205 N HN 0.568 nan 8.380 nan 0.000 0.495 206 S N 1.641 117.364 115.700 0.038 0.000 2.507 206 S HA -0.033 4.437 4.470 0.000 0.000 0.235 206 S C 1.849 176.488 174.600 0.064 0.000 0.988 206 S CA 0.650 58.891 58.200 0.069 0.000 0.944 206 S CB -0.341 62.931 63.200 0.121 0.000 0.762 206 S HN 0.520 nan 8.310 nan 0.000 0.526 207 G N 1.638 110.464 108.800 0.044 0.000 2.422 207 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 207 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 207 G C 1.368 176.297 174.900 0.048 0.000 1.146 207 G CA 0.718 45.847 45.100 0.049 0.000 0.769 207 G HN 0.641 nan 8.290 nan 0.000 0.547 208 E N 0.019 120.237 120.200 0.030 0.000 2.051 208 E HA -0.139 4.211 4.350 0.000 0.000 0.192 208 E C 2.370 178.993 176.600 0.039 0.000 0.991 208 E CA 1.236 57.653 56.400 0.028 0.000 0.799 208 E CB -0.068 29.641 29.700 0.015 0.000 0.748 208 E HN 0.412 nan 8.360 nan 0.000 0.449 209 E N 0.355 120.580 120.200 0.043 0.000 2.107 209 E HA -0.104 4.246 4.350 0.000 0.000 0.191 209 E C 1.973 178.604 176.600 0.051 0.000 0.982 209 E CA 1.408 57.834 56.400 0.044 0.000 0.809 209 E CB -0.152 29.576 29.700 0.047 0.000 0.756 209 E HN 0.069 nan 8.360 nan 0.000 0.459 210 T N 0.186 114.778 114.554 0.064 0.000 2.720 210 T HA -0.180 4.170 4.350 0.000 0.000 0.268 210 T C 1.812 176.560 174.700 0.081 0.000 1.037 210 T CA 1.585 63.730 62.100 0.074 0.000 1.144 210 T CB -0.499 68.429 68.868 0.099 0.000 0.864 210 T HN 0.340 nan 8.240 nan 0.000 0.444 211 A N 1.247 124.121 122.820 0.089 0.000 1.930 211 A HA -0.065 4.255 4.320 0.000 0.000 0.217 211 A C 2.590 180.213 177.584 0.065 0.000 1.175 211 A CA 1.805 53.899 52.037 0.095 0.000 0.627 211 A CB -0.736 18.318 19.000 0.089 0.000 0.815 211 A HN 0.449 nan 8.150 nan 0.000 0.443 212 S N -0.686 115.044 115.700 0.050 0.000 2.399 212 S HA -0.159 4.311 4.470 0.000 0.000 0.231 212 S C 1.898 176.520 174.600 0.038 0.000 1.022 212 S CA 1.365 59.588 58.200 0.038 0.000 0.983 212 S CB -0.192 63.028 63.200 0.032 0.000 0.803 212 S HN 0.774 nan 8.310 nan 0.000 0.480 213 E N 0.908 121.132 120.200 0.039 0.000 2.107 213 E HA -0.083 4.267 4.350 0.000 0.000 0.191 213 E C 1.885 178.505 176.600 0.033 0.000 0.982 213 E CA 0.725 57.144 56.400 0.033 0.000 0.809 213 E CB -0.002 29.714 29.700 0.026 0.000 0.756 213 E HN 0.250 nan 8.360 nan 0.000 0.459 214 V N 0.687 120.622 119.914 0.036 0.000 2.287 214 V HA -0.278 3.842 4.120 0.000 0.000 0.248 214 V C 2.465 178.584 176.094 0.042 0.000 1.053 214 V CA 2.009 64.327 62.300 0.030 0.000 1.027 214 V CB -0.608 31.236 31.823 0.036 0.000 0.646 214 V HN 0.314 nan 8.190 nan 0.000 0.447 215 S N -0.580 115.147 115.700 0.045 0.000 2.368 215 S HA -0.163 4.307 4.470 0.000 0.000 0.225 215 S C 2.121 176.747 174.600 0.043 0.000 1.030 215 S CA 1.576 59.800 58.200 0.040 0.000 0.999 215 S CB -0.306 62.913 63.200 0.030 0.000 0.844 215 S HN 0.622 nan 8.310 nan 0.000 0.459 216 A N 1.212 124.059 122.820 0.044 0.000 1.898 216 A HA 0.086 4.406 4.320 0.000 0.000 0.216 216 A C 2.211 179.839 177.584 0.073 0.000 1.181 216 A CA 1.287 53.355 52.037 0.052 0.000 0.620 216 A CB -0.732 18.297 19.000 0.048 0.000 0.819 216 A HN 0.562 nan 8.150 nan 0.000 0.442 217 L N -0.672 120.591 121.223 0.067 0.000 2.056 217 L HA -0.134 4.206 4.340 0.000 0.000 0.207 217 L C 2.568 179.528 176.870 0.150 0.000 1.078 217 L CA 0.859 55.751 54.840 0.087 0.000 0.749 217 L CB -0.489 41.620 42.059 0.083 0.000 0.901 217 L HN 0.372 nan 8.230 nan 0.000 0.433 218 L N -0.128 121.168 121.223 0.120 0.000 2.012 218 L HA -0.281 4.059 4.340 0.000 0.000 0.210 218 L C 2.289 179.227 176.870 0.113 0.000 1.073 218 L CA 1.746 56.661 54.840 0.125 0.000 0.748 218 L CB -0.582 41.523 42.059 0.076 0.000 0.891 218 L HN 0.356 nan 8.230 nan 0.000 0.431 219 D N -0.834 119.610 120.400 0.074 0.000 2.117 219 D HA -0.284 4.356 4.640 0.000 0.000 0.197 219 D C 2.139 178.444 176.300 0.009 0.000 0.987 219 D CA 1.189 55.211 54.000 0.037 0.000 0.829 219 D CB -0.193 40.616 40.800 0.016 0.000 0.961 219 D HN 0.311 nan 8.370 nan 0.000 0.460 220 Y N -0.169 120.063 120.300 -0.114 0.000 2.193 220 Y HA -0.230 4.320 4.550 0.000 0.000 0.285 220 Y C 1.749 177.485 175.900 -0.274 0.000 1.166 220 Y CA 1.875 59.832 58.100 -0.239 0.000 1.181 220 Y CB 0.036 38.265 38.460 -0.385 0.000 0.976 220 Y HN 0.241 nan 8.280 nan 0.000 0.520 221 H N -0.753 118.445 119.070 0.213 0.000 2.529 221 H HA 0.080 4.636 4.556 0.000 0.000 0.277 221 H C 0.667 176.033 175.328 0.063 0.000 1.004 221 H CA 0.672 56.803 56.048 0.138 0.000 1.167 221 H CB -0.255 29.565 29.762 0.097 0.000 1.445 221 H HN 0.308 nan 8.280 nan 0.000 0.554 222 N N 0.722 119.490 118.700 0.114 0.000 2.740 222 N HA -0.191 4.549 4.740 0.000 0.000 0.248 222 N C -0.311 175.244 175.510 0.075 0.000 1.062 222 N CA 0.200 53.289 53.050 0.066 0.000 0.704 222 N CB -1.573 36.940 38.487 0.043 0.000 0.968 222 N HN 0.401 nan 8.380 nan 0.000 0.547 223 L N -0.297 120.981 121.223 0.093 0.000 3.110 223 L HA 0.321 4.661 4.340 0.000 0.000 0.266 223 L C 0.255 177.161 176.870 0.060 0.000 1.257 223 L CA -0.281 54.602 54.840 0.071 0.000 1.038 223 L CB 0.198 42.303 42.059 0.077 0.000 1.395 223 L HN 0.130 nan 8.230 nan 0.000 0.566 224 L N 0.657 121.916 121.223 0.061 0.000 2.265 224 L HA 0.267 4.607 4.340 0.000 0.000 0.288 224 L C -0.268 176.648 176.870 0.076 0.000 1.058 224 L CA -0.487 54.393 54.840 0.067 0.000 0.809 224 L CB 1.064 43.160 42.059 0.062 0.000 1.179 224 L HN 0.036 nan 8.230 nan 0.000 0.429 225 D N 2.288 122.743 120.400 0.091 0.000 2.351 225 D HA 0.160 4.800 4.640 0.000 0.000 0.251 225 D C 0.680 177.073 176.300 0.155 0.000 1.137 225 D CA 0.064 54.118 54.000 0.090 0.000 0.879 225 D CB 2.011 42.855 40.800 0.073 0.000 1.181 225 D HN 0.599 nan 8.370 nan 0.000 0.448 226 A N 2.458 125.319 122.820 0.067 0.000 2.067 226 A HA 0.013 4.333 4.320 0.000 0.000 0.217 226 A C 1.206 178.624 177.584 -0.278 0.000 1.156 226 A CA 0.747 52.804 52.037 0.033 0.000 0.683 226 A CB 0.193 19.195 19.000 0.004 0.000 0.808 226 A HN 0.466 nan 8.150 nan 0.000 0.455 227 T N -2.075 112.318 114.554 -0.267 0.000 2.932 227 T HA 0.445 4.795 4.350 0.000 0.000 0.289 227 T C 0.016 174.539 174.700 -0.295 0.000 1.039 227 T CA 0.112 61.998 62.100 -0.357 0.000 1.024 227 T CB 1.832 70.605 68.868 -0.160 0.000 1.090 227 T HN 0.210 nan 8.240 nan 0.000 0.496 228 D N -0.055 120.197 120.400 -0.248 0.000 2.479 228 D HA 0.050 4.690 4.640 0.000 0.000 0.216 228 D C 1.761 178.044 176.300 -0.029 0.000 1.110 228 D CA 0.738 54.696 54.000 -0.070 0.000 0.841 228 D CB 0.455 41.244 40.800 -0.018 0.000 1.040 228 D HN 0.455 nan 8.370 nan 0.000 0.505 229 E N 0.008 120.178 120.200 -0.051 0.000 2.072 229 E HA -0.110 4.240 4.350 0.000 0.000 0.191 229 E C 1.123 177.711 176.600 -0.019 0.000 0.985 229 E CA 0.957 57.340 56.400 -0.028 0.000 0.801 229 E CB -0.677 29.004 29.700 -0.032 0.000 0.750 229 E HN 0.359 nan 8.360 nan 0.000 0.452 230 E N 0.146 120.331 120.200 -0.025 0.000 2.499 230 E HA 0.364 4.714 4.350 0.000 0.000 0.207 230 E C -0.018 176.560 176.600 -0.036 0.000 1.034 230 E CA -0.287 56.100 56.400 -0.022 0.000 1.098 230 E CB -0.097 29.593 29.700 -0.016 0.000 1.148 230 E HN 0.548 nan 8.360 nan 0.000 0.447 231 I N 1.475 122.011 120.570 -0.057 0.000 2.533 231 I HA -0.011 4.159 4.170 0.000 0.000 0.284 231 I C 0.626 176.643 176.117 -0.167 0.000 1.109 231 I CA 0.633 61.849 61.300 -0.141 0.000 1.412 231 I CB 0.431 38.322 38.000 -0.182 0.000 1.396 231 I HN -0.068 nan 8.210 nan 0.000 0.543 232 E N 6.452 126.545 120.200 -0.178 0.000 2.621 232 E HA 0.207 4.557 4.350 0.000 0.000 0.263 232 E C -0.869 175.727 176.600 -0.007 0.000 1.033 232 E CA -0.667 55.690 56.400 -0.071 0.000 0.778 232 E CB 0.562 30.278 29.700 0.026 0.000 1.426 232 E HN 0.535 nan 8.360 nan 0.000 0.394 233 H N 2.422 121.583 119.070 0.152 0.000 2.771 233 H HA 0.305 4.861 4.556 0.000 0.000 0.364 233 H C 0.114 175.454 175.328 0.021 0.000 1.133 233 H CA 0.141 56.255 56.048 0.109 0.000 1.423 233 H CB 0.647 30.478 29.762 0.115 0.000 1.425 233 H HN 0.307 nan 8.280 nan 0.000 0.606 234 R N 2.302 122.774 120.500 -0.046 0.000 2.561 234 R HA 0.356 4.696 4.340 0.000 0.000 0.297 234 R C -1.042 174.824 176.300 -0.723 0.000 0.969 234 R CA -0.712 55.134 56.100 -0.423 0.000 0.879 234 R CB 1.266 31.098 30.300 -0.781 0.000 1.178 234 R HN 0.377 nan 8.270 nan 0.000 0.445 235 F N 2.588 122.268 119.950 -0.450 0.000 2.493 235 F HA 0.506 5.033 4.527 0.000 0.000 0.329 235 F C -0.317 175.137 175.800 -0.577 0.000 1.126 235 F CA -0.742 57.081 58.000 -0.295 0.000 0.937 235 F CB 1.299 40.267 39.000 -0.053 0.000 1.146 235 F HN 0.300 nan 8.300 nan 0.000 0.442 236 F N 0.881 120.829 119.950 -0.002 0.000 2.495 236 F HA 0.667 5.194 4.527 0.000 0.000 0.327 236 F C 0.202 175.799 175.800 -0.339 0.000 1.103 236 F CA -0.873 57.024 58.000 -0.171 0.000 0.949 236 F CB 2.315 41.204 39.000 -0.186 0.000 1.142 236 F HN 0.284 nan 8.300 nan 0.000 0.457 237 T N -0.379 114.052 114.554 -0.205 0.000 2.909 237 T HA 0.335 4.685 4.350 0.000 0.000 0.299 237 T C 0.547 175.103 174.700 -0.240 0.000 1.073 237 T CA -0.291 61.660 62.100 -0.248 0.000 0.999 237 T CB 1.391 70.051 68.868 -0.345 0.000 1.098 237 T HN 0.784 nan 8.240 nan 0.000 0.477 238 T N 0.499 114.925 114.554 -0.212 0.000 3.129 238 T HA 0.375 4.725 4.350 0.000 0.000 0.251 238 T C 1.061 175.732 174.700 -0.049 0.000 1.117 238 T CA 0.385 62.321 62.100 -0.273 0.000 1.034 238 T CB 0.053 68.794 68.868 -0.211 0.000 0.968 238 T HN 0.627 nan 8.240 nan 0.000 0.526 239 G N 0.951 109.790 108.800 0.065 0.000 3.039 239 G HA2 0.475 4.436 3.960 0.000 0.000 0.159 239 G HA3 0.475 4.436 3.960 0.000 0.000 0.159 239 G C -0.649 174.365 174.900 0.191 0.000 1.284 239 G CA -0.579 44.611 45.100 0.150 0.000 0.996 239 G HN 0.271 nan 8.290 nan 0.000 0.592 240 S N -0.175 115.595 115.700 0.117 0.000 2.498 240 S HA 0.249 4.719 4.470 0.000 0.000 0.281 240 S C 1.872 176.526 174.600 0.091 0.000 1.265 240 S CA 0.515 58.761 58.200 0.076 0.000 1.071 240 S CB 0.491 63.723 63.200 0.054 0.000 0.894 240 S HN 0.784 nan 8.310 nan 0.000 0.491 241 T N 3.018 117.607 114.554 0.057 0.000 2.821 241 T HA -0.145 4.205 4.350 0.000 0.000 0.267 241 T C 1.680 176.414 174.700 0.057 0.000 1.046 241 T CA 1.270 63.391 62.100 0.036 0.000 1.139 241 T CB -0.423 68.453 68.868 0.014 0.000 0.871 241 T HN 0.597 nan 8.240 nan 0.000 0.454 242 Q N 0.809 120.627 119.800 0.030 0.000 2.046 242 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 242 Q C 2.190 178.199 176.000 0.015 0.000 0.975 242 Q CA 1.286 57.097 55.803 0.012 0.000 0.836 242 Q CB -0.559 28.175 28.738 -0.006 0.000 0.896 242 Q HN 0.514 nan 8.270 nan 0.000 0.428 243 I N 0.105 120.693 120.570 0.031 0.000 2.226 243 I HA -0.236 3.934 4.170 0.000 0.000 0.245 243 I C 2.148 178.262 176.117 -0.006 0.000 1.100 243 I CA 1.270 62.576 61.300 0.010 0.000 1.374 243 I CB -1.195 36.825 38.000 0.033 0.000 1.057 243 I HN 0.261 nan 8.210 nan 0.000 0.413 244 F N 1.848 121.735 119.950 -0.104 0.000 2.060 244 F HA -0.251 4.276 4.527 0.000 0.000 0.295 244 F C 2.741 178.405 175.800 -0.227 0.000 1.120 244 F CA 2.005 59.915 58.000 -0.150 0.000 1.205 244 F CB -0.187 38.768 39.000 -0.074 0.000 0.986 244 F HN -0.120 nan 8.300 nan 0.000 0.470 245 K N 0.339 120.838 120.400 0.165 0.000 2.059 245 K HA -0.267 4.053 4.320 0.000 0.000 0.212 245 K C 1.768 178.268 176.600 -0.167 0.000 1.050 245 K CA 2.291 58.566 56.287 -0.019 0.000 0.927 245 K CB -0.401 32.091 32.500 -0.014 0.000 0.714 245 K HN 0.263 nan 8.250 nan 0.000 0.447 246 D N 0.506 120.819 120.400 -0.145 0.000 2.123 246 D HA -0.171 4.469 4.640 0.000 0.000 0.196 246 D C 1.941 178.068 176.300 -0.288 0.000 0.992 246 D CA 1.044 54.941 54.000 -0.173 0.000 0.833 246 D CB -0.057 40.671 40.800 -0.120 0.000 0.954 246 D HN 0.254 nan 8.370 nan 0.000 0.455 247 I N 1.016 121.325 120.570 -0.435 0.000 2.162 247 I HA -0.184 3.986 4.170 0.000 0.000 0.238 247 I C 2.519 178.088 176.117 -0.914 0.000 1.076 247 I CA 0.784 61.619 61.300 -0.776 0.000 1.353 247 I CB -0.999 36.402 38.000 -0.998 0.000 1.063 247 I HN -0.100 nan 8.210 nan 0.000 0.408 248 A N 1.995 124.328 122.820 -0.812 0.000 1.908 248 A HA -0.255 4.065 4.320 0.000 0.000 0.218 248 A C 2.307 179.630 177.584 -0.435 0.000 1.181 248 A CA 2.329 53.947 52.037 -0.698 0.000 0.627 248 A CB -0.732 17.826 19.000 -0.737 0.000 0.818 248 A HN 0.598 nan 8.150 nan 0.000 0.445 249 K N -0.658 119.536 120.400 -0.343 0.000 2.283 249 K HA -0.185 4.135 4.320 0.000 0.000 0.202 249 K C 1.456 177.977 176.600 -0.132 0.000 1.048 249 K CA 1.703 57.861 56.287 -0.216 0.000 0.948 249 K CB -0.233 32.168 32.500 -0.166 0.000 0.742 249 K HN 0.364 nan 8.250 nan 0.000 0.458 250 D N 0.669 120.985 120.400 -0.140 0.000 2.110 250 D HA -0.150 4.490 4.640 0.000 0.000 0.202 250 D C 1.495 177.884 176.300 0.149 0.000 0.975 250 D CA 1.005 55.007 54.000 0.002 0.000 0.839 250 D CB -0.155 40.660 40.800 0.025 0.000 0.996 250 D HN 0.325 nan 8.370 nan 0.000 0.464 251 W N 0.691 121.911 121.300 -0.134 0.000 2.388 251 W HA 0.090 4.750 4.660 0.000 0.000 0.294 251 W C 2.095 178.525 176.519 -0.147 0.000 1.212 251 W CA 0.392 57.649 57.345 -0.146 0.000 1.271 251 W CB -0.898 28.437 29.460 -0.208 0.000 1.126 251 W HN 0.084 nan 8.180 nan 0.000 0.535 252 L N 0.225 121.478 121.223 0.050 0.000 2.592 252 L HA 0.064 4.404 4.340 0.000 0.000 0.227 252 L C 0.812 177.666 176.870 -0.028 0.000 1.127 252 L CA 0.022 54.844 54.840 -0.030 0.000 0.884 252 L CB -0.976 41.011 42.059 -0.120 0.000 1.065 252 L HN -0.036 nan 8.230 nan 0.000 0.457 259 V N 2.539 122.444 119.914 -0.015 0.000 2.448 259 V HA 0.496 4.616 4.120 0.000 0.000 0.295 259 V C -0.174 175.881 176.094 -0.064 0.000 1.025 259 V CA -0.781 61.484 62.300 -0.059 0.000 0.859 259 V CB 1.696 33.473 31.823 -0.077 0.000 0.988 259 V HN 0.870 nan 8.190 nan 0.000 0.431 260 E N 2.330 122.470 120.200 -0.101 0.000 2.175 260 E HA 0.408 4.758 4.350 0.000 0.000 0.278 260 E C -0.905 175.733 176.600 0.063 0.000 0.969 260 E CA -0.752 55.649 56.400 0.002 0.000 0.796 260 E CB 1.730 31.438 29.700 0.014 0.000 1.104 260 E HN 0.759 nan 8.360 nan 0.000 0.395 261 H N 3.354 122.424 119.070 0.001 0.000 2.610 261 H HA 0.390 4.946 4.556 0.000 0.000 0.336 261 H C -0.385 174.956 175.328 0.022 0.000 1.087 261 H CA -0.343 55.698 56.048 -0.012 0.000 1.405 261 H CB 0.411 30.164 29.762 -0.015 0.000 1.460 261 H HN 0.513 nan 8.280 nan 0.000 0.538 262 I N 0.879 121.150 120.570 -0.499 0.000 3.145 262 I HA 0.568 4.738 4.170 0.000 0.000 0.313 262 I C -1.301 174.532 176.117 -0.473 0.000 1.122 262 I CA -1.489 59.598 61.300 -0.356 0.000 0.987 262 I CB 2.198 39.954 38.000 -0.407 0.000 1.236 262 I HN 0.400 nan 8.210 nan 0.000 0.453 263 K N 3.302 123.561 120.400 -0.236 0.000 2.274 263 K HA 0.706 5.026 4.320 0.000 0.000 0.262 263 K C -1.847 174.666 176.600 -0.145 0.000 0.961 263 K CA -0.340 55.849 56.287 -0.164 0.000 0.833 263 K CB 1.367 33.837 32.500 -0.049 0.000 1.102 263 K HN 0.733 nan 8.250 nan 0.000 0.436 264 L N 3.964 125.088 121.223 -0.165 0.000 2.362 264 L HA 0.667 5.007 4.340 0.000 0.000 0.275 264 L C 0.475 177.280 176.870 -0.109 0.000 0.998 264 L CA -0.412 54.345 54.840 -0.138 0.000 0.820 264 L CB 1.821 43.759 42.059 -0.202 0.000 1.270 264 L HN 0.976 nan 8.230 nan 0.000 0.415 265 G N 1.133 109.903 108.800 -0.051 0.000 2.645 265 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 265 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 265 G C -0.059 174.830 174.900 -0.018 0.000 1.322 265 G CA 0.046 45.130 45.100 -0.026 0.000 0.898 265 G HN 0.846 nan 8.290 nan 0.000 0.573 266 K N 0.000 120.401 120.400 0.002 0.000 2.780 266 K HA 0.000 4.320 4.320 0.000 0.000 0.191 266 K CA 0.000 56.292 56.287 0.008 0.000 0.838 266 K CB 0.000 32.517 32.500 0.028 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543