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 2p35_1_B DATA FIRST_RESID 12 DATA SEQUENCE EDERTRPARD LLAQVPLERV LNGYDLGCGP GNSTELLTDR YGVNVITGID DATA SEQUENCE SDDDXLEKAA DRLPNTNFGK ADLATWKPAQ KADLLYANAV FQWVPDHLAV DATA SEQUENCE LSQLXDQLES GGVLAVQXPD NLQEPTHIAX HETADGGPWK DAFSXXXXXR DATA SEQUENCE KPLPPPSDYF NALSPKSSRV DVWHTVYNHP XKDADSIVEW VKGTGLRPYL DATA SEQUENCE AAAGEENREA FLADYTRRIA AAYPPXADGR LLLRFPRLFV VAVKK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.613 176.600 0.021 0.000 1.382 12 E CA 0.000 56.408 56.400 0.014 0.000 0.976 12 E CB 0.000 29.707 29.700 0.011 0.000 0.812 13 D N 2.395 122.811 120.400 0.026 0.000 2.308 13 D HA 0.120 4.759 4.640 -0.001 0.000 0.251 13 D C 0.488 176.815 176.300 0.045 0.000 1.127 13 D CA 0.168 54.196 54.000 0.046 0.000 0.876 13 D CB 1.234 42.057 40.800 0.039 0.000 1.176 13 D HN 0.564 nan 8.370 nan 0.000 0.446 14 E N 2.116 122.363 120.200 0.077 0.000 2.265 14 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 14 E C 1.651 178.283 176.600 0.054 0.000 0.996 14 E CA 0.763 57.193 56.400 0.050 0.000 0.832 14 E CB 0.320 30.038 29.700 0.030 0.000 0.756 14 E HN 0.380 nan 8.360 nan 0.000 0.491 15 R N -0.168 120.399 120.500 0.113 0.000 2.148 15 R HA -0.071 4.269 4.340 -0.001 0.000 0.227 15 R C 2.362 178.651 176.300 -0.018 0.000 1.103 15 R CA 1.609 57.739 56.100 0.050 0.000 0.983 15 R CB -0.212 30.095 30.300 0.012 0.000 0.874 15 R HN 0.203 nan 8.270 nan 0.000 0.451 16 T N -1.807 112.744 114.554 -0.005 0.000 3.107 16 T HA 0.050 4.399 4.350 -0.001 0.000 0.249 16 T C 1.662 176.365 174.700 0.004 0.000 1.096 16 T CA -0.070 62.033 62.100 0.005 0.000 1.012 16 T CB 0.186 69.065 68.868 0.018 0.000 0.977 16 T HN 0.001 nan 8.240 nan 0.000 0.527 17 R N 2.713 123.185 120.500 -0.048 0.000 2.083 17 R HA 0.036 4.376 4.340 -0.001 0.000 0.237 17 R C -0.930 175.354 176.300 -0.026 0.000 1.137 17 R CA 1.690 57.750 56.100 -0.068 0.000 0.951 17 R CB -1.571 28.627 30.300 -0.170 0.000 0.851 17 R HN 0.352 nan 8.270 nan 0.000 0.434 18 P HA -0.045 nan 4.420 nan 0.000 0.216 18 P C 0.832 178.326 177.300 0.323 0.000 1.153 18 P CA 2.045 65.263 63.100 0.196 0.000 0.848 18 P CB -0.225 31.492 31.700 0.028 0.000 0.787 19 A N 0.078 123.012 122.820 0.190 0.000 1.902 19 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 19 A C 2.266 180.044 177.584 0.323 0.000 1.181 19 A CA 1.509 53.713 52.037 0.279 0.000 0.623 19 A CB -1.045 18.090 19.000 0.224 0.000 0.818 19 A HN 0.071 nan 8.150 nan 0.000 0.443 20 R N -0.432 120.193 120.500 0.208 0.000 2.075 20 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 20 R C 1.570 177.991 176.300 0.201 0.000 1.126 20 R CA 1.412 57.610 56.100 0.163 0.000 0.963 20 R CB -0.445 29.911 30.300 0.093 0.000 0.858 20 R HN 0.441 nan 8.270 nan 0.000 0.435 21 D N 0.872 121.416 120.400 0.240 0.000 2.144 21 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 21 D C 1.817 178.317 176.300 0.334 0.000 0.984 21 D CA 0.774 54.910 54.000 0.227 0.000 0.834 21 D CB -0.161 40.769 40.800 0.216 0.000 0.955 21 D HN 0.031 nan 8.370 nan 0.000 0.465 22 L N 0.471 122.013 121.223 0.531 0.000 1.994 22 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 22 L C 2.091 179.269 176.870 0.513 0.000 1.071 22 L CA 1.312 56.519 54.840 0.613 0.000 0.745 22 L CB -0.763 41.608 42.059 0.521 0.000 0.892 22 L HN 0.009 nan 8.230 nan 0.000 0.431 23 L N 0.065 121.586 121.223 0.498 0.000 2.083 23 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 23 L C 2.471 179.475 176.870 0.222 0.000 1.083 23 L CA 1.989 57.046 54.840 0.362 0.000 0.752 23 L CB -1.103 41.059 42.059 0.172 0.000 0.899 23 L HN 0.316 nan 8.230 nan 0.000 0.433 24 A N -1.410 121.515 122.820 0.175 0.000 2.076 24 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 24 A C 1.988 179.626 177.584 0.090 0.000 1.160 24 A CA 1.479 53.572 52.037 0.093 0.000 0.653 24 A CB -0.398 18.634 19.000 0.053 0.000 0.801 24 A HN 0.606 nan 8.150 nan 0.000 0.455 25 Q N -0.441 119.454 119.800 0.159 0.000 2.360 25 Q HA 0.151 4.491 4.340 -0.001 0.000 0.202 25 Q C 0.050 176.168 176.000 0.196 0.000 0.915 25 Q CA 0.097 55.985 55.803 0.142 0.000 0.943 25 Q CB -0.086 28.760 28.738 0.179 0.000 1.064 25 Q HN 0.391 nan 8.270 nan 0.000 0.511 26 V N 4.887 124.940 119.914 0.233 0.000 2.446 26 V HA 0.018 4.138 4.120 -0.001 0.000 0.276 26 V C -1.216 174.989 176.094 0.185 0.000 1.030 26 V CA -0.457 61.984 62.300 0.235 0.000 1.033 26 V CB 0.704 32.711 31.823 0.305 0.000 0.993 26 V HN 0.150 nan 8.190 nan 0.000 0.477 27 P HA 0.075 nan 4.420 nan 0.000 0.245 27 P C 0.155 177.528 177.300 0.122 0.000 1.212 27 P CA 0.230 63.399 63.100 0.115 0.000 0.774 27 P CB 0.340 32.096 31.700 0.092 0.000 0.999 28 L N 0.840 122.161 121.223 0.162 0.000 2.281 28 L HA 0.183 4.523 4.340 -0.001 0.000 0.285 28 L C 1.917 178.936 176.870 0.249 0.000 1.074 28 L CA -0.161 54.772 54.840 0.156 0.000 0.817 28 L CB 0.950 43.056 42.059 0.078 0.000 1.168 28 L HN -0.070 nan 8.230 nan 0.000 0.434 29 E N 3.529 123.833 120.200 0.172 0.000 2.208 29 E HA 0.005 4.354 4.350 -0.001 0.000 0.193 29 E C 0.200 176.949 176.600 0.249 0.000 0.988 29 E CA 0.720 57.219 56.400 0.166 0.000 0.828 29 E CB 0.513 30.267 29.700 0.090 0.000 0.763 29 E HN 0.506 nan 8.360 nan 0.000 0.478 30 R N -0.223 120.405 120.500 0.213 0.000 2.725 30 R HA 0.474 4.814 4.340 -0.001 0.000 0.277 30 R C -1.572 174.712 176.300 -0.026 0.000 0.987 30 R CA -0.697 55.508 56.100 0.175 0.000 0.901 30 R CB 2.644 32.996 30.300 0.087 0.000 1.207 30 R HN -0.119 nan 8.270 nan 0.000 0.463 31 V N 3.968 123.787 119.914 -0.158 0.000 2.656 31 V HA 0.349 4.468 4.120 -0.001 0.000 0.307 31 V C 0.380 176.379 176.094 -0.157 0.000 1.051 31 V CA -0.396 61.701 62.300 -0.339 0.000 0.893 31 V CB 2.077 33.389 31.823 -0.851 0.000 0.999 31 V HN 0.735 nan 8.190 nan 0.000 0.426 32 L N 2.565 123.718 121.223 -0.117 0.000 2.577 32 L HA 0.407 4.746 4.340 -0.001 0.000 0.225 32 L C 0.543 177.361 176.870 -0.087 0.000 1.053 32 L CA 0.425 55.221 54.840 -0.074 0.000 0.866 32 L CB 0.437 42.473 42.059 -0.038 0.000 1.132 32 L HN 0.650 nan 8.230 nan 0.000 0.486 33 N N 0.549 119.198 118.700 -0.085 0.000 2.750 33 N HA 0.296 5.036 4.740 -0.001 0.000 0.253 33 N C -0.504 174.947 175.510 -0.099 0.000 1.408 33 N CA -0.073 52.924 53.050 -0.089 0.000 0.780 33 N CB 1.042 39.557 38.487 0.047 0.000 1.191 33 N HN 0.090 nan 8.380 nan 0.000 0.511 34 G N 0.741 109.384 108.800 -0.261 0.000 2.410 34 G HA2 0.561 4.520 3.960 -0.001 0.000 0.330 34 G HA3 0.561 4.520 3.960 -0.001 0.000 0.330 34 G C -1.369 173.299 174.900 -0.385 0.000 1.142 34 G CA -0.178 44.815 45.100 -0.179 0.000 0.902 34 G HN 0.294 nan 8.290 nan 0.000 0.491 35 Y N -0.369 119.966 120.300 0.057 0.000 2.406 35 Y HA 0.323 4.873 4.550 -0.001 0.000 0.340 35 Y C -0.658 175.284 175.900 0.070 0.000 0.975 35 Y CA -0.939 57.192 58.100 0.051 0.000 1.056 35 Y CB 2.782 41.310 38.460 0.114 0.000 1.210 35 Y HN 0.497 nan 8.280 nan 0.000 0.448 36 D N 3.725 124.212 120.400 0.145 0.000 2.443 36 D HA 0.333 4.972 4.640 -0.001 0.000 0.221 36 D C -1.069 175.283 176.300 0.087 0.000 1.097 36 D CA -0.117 53.992 54.000 0.182 0.000 0.865 36 D CB 0.447 41.325 40.800 0.130 0.000 1.034 36 D HN 0.446 nan 8.370 nan 0.000 0.511 37 L N 2.887 124.147 121.223 0.062 0.000 2.305 37 L HA 0.475 4.815 4.340 -0.001 0.000 0.281 37 L C 1.453 178.227 176.870 -0.160 0.000 1.085 37 L CA -0.803 53.963 54.840 -0.124 0.000 0.813 37 L CB 1.292 43.287 42.059 -0.108 0.000 1.157 37 L HN 0.674 nan 8.230 nan 0.000 0.436 38 G N 1.971 110.631 108.800 -0.233 0.000 2.350 38 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.298 38 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.298 38 G C 0.906 175.736 174.900 -0.117 0.000 1.037 38 G CA 0.255 45.224 45.100 -0.218 0.000 1.074 38 G HN 1.036 nan 8.290 nan 0.000 0.511 39 C N -0.895 118.370 119.300 -0.059 0.000 2.419 39 C HA 0.422 4.882 4.460 -0.001 0.000 0.283 39 C C 2.709 177.686 174.990 -0.021 0.000 1.373 39 C CA 0.459 59.490 59.018 0.021 0.000 1.781 39 C CB -1.330 26.484 27.740 0.125 0.000 1.886 39 C HN 2.443 nan 8.230 nan 0.000 0.520 40 G N 2.300 111.048 108.800 -0.086 0.000 2.614 40 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.303 40 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.303 40 G C -1.140 173.689 174.900 -0.119 0.000 1.270 40 G CA 0.681 45.711 45.100 -0.116 0.000 0.988 40 G HN 0.465 nan 8.290 nan 0.000 0.551 41 P HA 0.216 nan 4.420 nan 0.000 0.255 41 P C 1.003 178.237 177.300 -0.109 0.000 1.301 41 P CA 1.695 64.715 63.100 -0.133 0.000 0.817 41 P CB 0.010 31.642 31.700 -0.113 0.000 1.259 42 G N 0.355 109.123 108.800 -0.054 0.000 2.159 42 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.227 42 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.227 42 G C 1.066 175.983 174.900 0.028 0.000 0.986 42 G CA 0.022 45.132 45.100 0.018 0.000 0.651 42 G HN 0.234 nan 8.290 nan 0.000 0.523 43 N N 1.257 119.961 118.700 0.007 0.000 2.058 43 N HA -0.132 4.607 4.740 -0.001 0.000 0.191 43 N C 2.680 178.211 175.510 0.035 0.000 1.037 43 N CA 2.175 55.231 53.050 0.011 0.000 0.848 43 N CB -0.452 38.033 38.487 -0.004 0.000 1.021 43 N HN 0.735 nan 8.380 nan 0.000 0.422 44 S N 0.226 115.964 115.700 0.062 0.000 2.368 44 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 44 S C 2.040 176.669 174.600 0.048 0.000 1.029 44 S CA 1.523 59.787 58.200 0.107 0.000 0.988 44 S CB -0.948 62.386 63.200 0.224 0.000 0.838 44 S HN 0.254 nan 8.310 nan 0.000 0.462 45 T N 2.157 116.753 114.554 0.069 0.000 2.746 45 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 45 T C 1.755 176.467 174.700 0.020 0.000 1.039 45 T CA 1.581 63.715 62.100 0.057 0.000 1.142 45 T CB -0.471 68.499 68.868 0.169 0.000 0.866 45 T HN 0.671 nan 8.240 nan 0.000 0.444 46 E N 0.871 121.091 120.200 0.034 0.000 2.110 46 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 46 E C 2.105 178.694 176.600 -0.018 0.000 0.988 46 E CA 0.723 57.131 56.400 0.014 0.000 0.804 46 E CB -0.277 29.434 29.700 0.018 0.000 0.745 46 E HN 0.467 nan 8.360 nan 0.000 0.458 47 L N 0.582 121.788 121.223 -0.029 0.000 2.042 47 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 47 L C 2.554 179.363 176.870 -0.102 0.000 1.076 47 L CA 0.990 55.795 54.840 -0.058 0.000 0.749 47 L CB -0.513 41.521 42.059 -0.043 0.000 0.893 47 L HN 0.281 nan 8.230 nan 0.000 0.432 48 L N -0.540 120.611 121.223 -0.120 0.000 2.027 48 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 48 L C 2.918 179.794 176.870 0.009 0.000 1.074 48 L CA 1.902 56.700 54.840 -0.071 0.000 0.745 48 L CB -1.294 40.698 42.059 -0.111 0.000 0.898 48 L HN 0.449 nan 8.230 nan 0.000 0.433 49 T N -3.547 110.998 114.554 -0.015 0.000 2.788 49 T HA -0.190 4.160 4.350 -0.001 0.000 0.268 49 T C 1.493 176.178 174.700 -0.026 0.000 1.044 49 T CA 1.385 63.481 62.100 -0.007 0.000 1.139 49 T CB -0.403 68.455 68.868 -0.016 0.000 0.867 49 T HN 0.172 nan 8.240 nan 0.000 0.454 50 D N 1.211 121.582 120.400 -0.048 0.000 2.123 50 D HA -0.081 4.558 4.640 -0.001 0.000 0.196 50 D C 2.273 178.505 176.300 -0.115 0.000 0.992 50 D CA 1.165 55.126 54.000 -0.065 0.000 0.833 50 D CB -0.334 40.429 40.800 -0.062 0.000 0.954 50 D HN 0.479 nan 8.370 nan 0.000 0.455 51 R N -1.147 119.234 120.500 -0.197 0.000 2.075 51 R HA -0.092 4.248 4.340 -0.001 0.000 0.226 51 R C 1.380 177.431 176.300 -0.416 0.000 1.114 51 R CA 1.084 56.943 56.100 -0.401 0.000 0.972 51 R CB 0.057 29.943 30.300 -0.691 0.000 0.869 51 R HN 0.218 nan 8.270 nan 0.000 0.437 52 Y N -1.503 118.767 120.300 -0.050 0.000 2.430 52 Y HA 0.414 4.964 4.550 -0.001 0.000 0.254 52 Y C 0.468 176.339 175.900 -0.048 0.000 1.088 52 Y CA 0.407 58.479 58.100 -0.047 0.000 1.267 52 Y CB 1.607 40.033 38.460 -0.056 0.000 1.204 52 Y HN 0.272 nan 8.280 nan 0.000 0.515 53 G N -0.129 108.717 108.800 0.076 0.000 2.592 53 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.685 53 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.685 53 G C 0.325 175.225 174.900 -0.000 0.000 1.278 53 G CA -0.466 44.650 45.100 0.027 0.000 0.822 53 G HN 0.380 nan 8.290 nan 0.000 0.652 54 V N -0.953 118.950 119.914 -0.018 0.000 2.809 54 V HA -0.014 4.106 4.120 -0.001 0.000 0.256 54 V C 2.157 178.210 176.094 -0.069 0.000 1.080 54 V CA 2.073 64.350 62.300 -0.038 0.000 1.102 54 V CB -0.393 31.416 31.823 -0.023 0.000 0.705 54 V HN 0.989 nan 8.190 nan 0.000 0.475 55 N N 2.020 120.687 118.700 -0.055 0.000 2.422 55 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 55 N C 1.373 176.828 175.510 -0.092 0.000 1.080 55 N CA 1.491 54.501 53.050 -0.067 0.000 0.893 55 N CB 0.534 38.997 38.487 -0.041 0.000 0.973 55 N HN 0.687 nan 8.380 nan 0.000 0.456 56 V N -3.022 116.834 119.914 -0.097 0.000 3.477 56 V HA 0.438 4.558 4.120 -0.001 0.000 0.297 56 V C 0.174 176.147 176.094 -0.201 0.000 1.433 56 V CA -0.397 61.827 62.300 -0.127 0.000 1.052 56 V CB -0.038 31.733 31.823 -0.085 0.000 0.895 56 V HN -0.090 nan 8.190 nan 0.000 0.438 57 I N 1.403 121.845 120.570 -0.213 0.000 2.433 57 I HA 0.573 4.743 4.170 -0.001 0.000 0.292 57 I C -0.199 175.691 176.117 -0.378 0.000 1.001 57 I CA 0.077 61.213 61.300 -0.274 0.000 1.119 57 I CB 1.483 39.379 38.000 -0.173 0.000 1.289 57 I HN 0.083 nan 8.210 nan 0.000 0.438 58 T N 4.450 118.724 114.554 -0.467 0.000 2.792 58 T HA 0.556 4.906 4.350 -0.001 0.000 0.280 58 T C 0.346 174.889 174.700 -0.262 0.000 0.990 58 T CA -0.575 61.270 62.100 -0.424 0.000 0.960 58 T CB 1.763 70.426 68.868 -0.341 0.000 0.939 58 T HN 0.810 nan 8.240 nan 0.000 0.439 59 G N 2.900 111.490 108.800 -0.350 0.000 2.372 59 G HA2 0.588 4.548 3.960 -0.001 0.000 0.283 59 G HA3 0.588 4.548 3.960 -0.001 0.000 0.283 59 G C -0.643 174.313 174.900 0.093 0.000 1.177 59 G CA -0.442 44.670 45.100 0.020 0.000 0.842 59 G HN 0.584 nan 8.290 nan 0.000 0.503 60 I N 1.751 122.305 120.570 -0.026 0.000 2.509 60 I HA 0.547 4.716 4.170 -0.001 0.000 0.293 60 I C -0.700 175.315 176.117 -0.170 0.000 1.020 60 I CA -0.589 60.603 61.300 -0.180 0.000 1.088 60 I CB 1.990 39.638 38.000 -0.587 0.000 1.267 60 I HN 0.425 nan 8.210 nan 0.000 0.430 61 D N 2.049 122.359 120.400 -0.151 0.000 2.648 61 D HA 0.179 4.818 4.640 -0.001 0.000 0.244 61 D C 0.242 176.456 176.300 -0.143 0.000 1.244 61 D CA -0.137 53.766 54.000 -0.161 0.000 0.772 61 D CB 2.451 43.171 40.800 -0.132 0.000 1.379 61 D HN 0.493 nan 8.370 nan 0.000 0.428 62 S N 0.469 116.073 115.700 -0.160 0.000 2.503 62 S HA 0.025 4.495 4.470 -0.001 0.000 0.217 62 S C 0.488 175.015 174.600 -0.122 0.000 0.999 62 S CA 0.045 58.170 58.200 -0.126 0.000 0.914 62 S CB 0.302 63.424 63.200 -0.131 0.000 0.782 62 S HN 0.402 nan 8.310 nan 0.000 0.520 63 D N 1.790 122.102 120.400 -0.148 0.000 2.313 63 D HA 0.223 4.862 4.640 -0.001 0.000 0.239 63 D C -0.002 176.225 176.300 -0.121 0.000 1.142 63 D CA -0.261 53.654 54.000 -0.143 0.000 0.847 63 D CB 1.166 41.858 40.800 -0.180 0.000 1.082 63 D HN -0.095 nan 8.370 nan 0.000 0.480 64 D N 2.390 122.731 120.400 -0.098 0.000 2.144 64 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 64 D C 0.241 176.479 176.300 -0.103 0.000 0.984 64 D CA 0.939 54.887 54.000 -0.087 0.000 0.834 64 D CB 0.328 41.089 40.800 -0.067 0.000 0.955 64 D HN 0.566 nan 8.370 nan 0.000 0.465 68 E N 1.814 121.884 120.200 -0.217 0.000 2.107 68 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 68 E C 1.583 178.058 176.600 -0.208 0.000 0.982 68 E CA 1.118 57.407 56.400 -0.185 0.000 0.809 68 E CB -0.013 29.616 29.700 -0.119 0.000 0.756 68 E HN 0.389 nan 8.360 nan 0.000 0.459 69 K N 0.836 121.113 120.400 -0.204 0.000 2.057 69 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 69 K C 2.366 178.818 176.600 -0.247 0.000 1.049 69 K CA 1.260 57.435 56.287 -0.186 0.000 0.931 69 K CB -0.236 32.171 32.500 -0.155 0.000 0.714 69 K HN 0.222 nan 8.250 nan 0.000 0.440 70 A N 1.588 124.176 122.820 -0.386 0.000 1.877 70 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 70 A C 2.384 179.545 177.584 -0.705 0.000 1.186 70 A CA 1.923 53.622 52.037 -0.563 0.000 0.620 70 A CB -0.726 17.779 19.000 -0.825 0.000 0.822 70 A HN 0.342 nan 8.150 nan 0.000 0.443 71 A N -0.212 122.119 122.820 -0.814 0.000 1.969 71 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 71 A C 1.732 179.243 177.584 -0.121 0.000 1.169 71 A CA 1.865 53.670 52.037 -0.386 0.000 0.635 71 A CB -0.534 18.322 19.000 -0.240 0.000 0.810 71 A HN 0.453 nan 8.150 nan 0.000 0.445 72 D N -0.730 119.583 120.400 -0.146 0.000 2.117 72 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 72 D C 2.087 178.356 176.300 -0.050 0.000 0.987 72 D CA 1.428 55.380 54.000 -0.079 0.000 0.829 72 D CB -0.266 40.483 40.800 -0.086 0.000 0.961 72 D HN 0.578 nan 8.370 nan 0.000 0.460 73 R N -0.099 120.361 120.500 -0.067 0.000 2.115 73 R HA 0.051 4.390 4.340 -0.001 0.000 0.226 73 R C 0.283 176.596 176.300 0.022 0.000 1.100 73 R CA 0.702 56.786 56.100 -0.027 0.000 0.980 73 R CB 0.091 30.368 30.300 -0.039 0.000 0.875 73 R HN 0.107 nan 8.270 nan 0.000 0.445 74 L N 2.180 123.446 121.223 0.071 0.000 2.457 74 L HA 0.383 4.722 4.340 -0.001 0.000 0.252 74 L C -1.905 175.070 176.870 0.174 0.000 1.132 74 L CA -1.716 53.212 54.840 0.147 0.000 0.938 74 L CB 2.091 44.306 42.059 0.260 0.000 1.246 74 L HN 0.054 nan 8.230 nan 0.000 0.476 75 P HA -0.045 nan 4.420 nan 0.000 0.233 75 P C 0.374 177.718 177.300 0.074 0.000 1.167 75 P CA 0.918 64.064 63.100 0.077 0.000 0.770 75 P CB 0.264 31.986 31.700 0.036 0.000 0.837 76 N N -1.351 117.385 118.700 0.061 0.000 2.204 76 N HA 0.091 4.831 4.740 -0.001 0.000 0.219 76 N C -0.411 175.096 175.510 -0.004 0.000 1.151 76 N CA 0.048 53.114 53.050 0.026 0.000 0.867 76 N CB 0.471 38.965 38.487 0.010 0.000 1.043 76 N HN -0.061 nan 8.380 nan 0.000 0.516 77 T N 0.133 114.690 114.554 0.005 0.000 2.855 77 T HA 0.314 4.663 4.350 -0.001 0.000 0.281 77 T C -0.255 174.267 174.700 -0.296 0.000 1.007 77 T CA -0.692 61.307 62.100 -0.168 0.000 1.009 77 T CB 1.149 69.882 68.868 -0.225 0.000 0.983 77 T HN -0.008 nan 8.240 nan 0.000 0.455 78 N N 1.400 119.862 118.700 -0.397 0.000 2.530 78 N HA 0.503 5.243 4.740 -0.001 0.000 0.273 78 N C -1.190 173.923 175.510 -0.661 0.000 1.173 78 N CA 0.106 52.961 53.050 -0.326 0.000 0.967 78 N CB 0.136 38.506 38.487 -0.194 0.000 1.109 78 N HN 0.405 nan 8.380 nan 0.000 0.453 79 F N -0.589 119.359 119.950 -0.003 0.000 2.588 79 F HA 0.657 5.184 4.527 -0.001 0.000 0.310 79 F C 0.759 176.566 175.800 0.011 0.000 1.082 79 F CA -0.848 57.148 58.000 -0.007 0.000 0.929 79 F CB 2.319 41.304 39.000 -0.025 0.000 1.254 79 F HN 0.382 nan 8.300 nan 0.000 0.455 80 G N 1.446 110.358 108.800 0.187 0.000 2.667 80 G HA2 0.495 4.454 3.960 -0.001 0.000 0.298 80 G HA3 0.495 4.454 3.960 -0.001 0.000 0.298 80 G C -2.096 172.840 174.900 0.060 0.000 1.377 80 G CA -0.919 44.255 45.100 0.123 0.000 0.964 80 G HN 0.523 nan 8.290 nan 0.000 0.493 81 K N 0.446 120.876 120.400 0.049 0.000 2.227 81 K HA 0.687 5.007 4.320 -0.001 0.000 0.280 81 K C -0.314 176.301 176.600 0.024 0.000 1.041 81 K CA -0.262 56.030 56.287 0.009 0.000 0.905 81 K CB 1.058 33.563 32.500 0.007 0.000 1.068 81 K HN 0.790 nan 8.250 nan 0.000 0.470 82 A N 3.223 126.028 122.820 -0.025 0.000 2.608 82 A HA 0.244 4.564 4.320 -0.001 0.000 0.292 82 A C -1.897 175.675 177.584 -0.021 0.000 1.066 82 A CA -0.859 51.195 52.037 0.028 0.000 0.676 82 A CB 1.426 20.499 19.000 0.121 0.000 1.277 82 A HN 0.699 nan 8.150 nan 0.000 0.413 83 D N 1.169 121.598 120.400 0.049 0.000 2.317 83 D HA 0.420 5.059 4.640 -0.001 0.000 0.234 83 D C 0.910 177.271 176.300 0.101 0.000 1.112 83 D CA -0.303 53.718 54.000 0.035 0.000 0.840 83 D CB 0.939 41.769 40.800 0.049 0.000 1.078 83 D HN 0.406 nan 8.370 nan 0.000 0.486 84 L N 3.115 124.362 121.223 0.041 0.000 2.353 84 L HA -0.112 4.228 4.340 -0.001 0.000 0.220 84 L C 2.306 179.317 176.870 0.236 0.000 1.133 84 L CA 0.765 55.684 54.840 0.132 0.000 0.798 84 L CB -0.260 41.770 42.059 -0.048 0.000 0.922 84 L HN 0.459 nan 8.230 nan 0.000 0.445 85 A N 0.050 122.973 122.820 0.171 0.000 2.019 85 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 85 A C 2.221 179.896 177.584 0.153 0.000 1.164 85 A CA 2.297 54.435 52.037 0.168 0.000 0.644 85 A CB -0.485 18.588 19.000 0.121 0.000 0.805 85 A HN 0.520 nan 8.150 nan 0.000 0.449 86 T N -7.179 107.471 114.554 0.159 0.000 3.009 86 T HA 0.109 4.458 4.350 -0.001 0.000 0.267 86 T C 0.191 174.976 174.700 0.141 0.000 0.942 86 T CA -0.034 62.138 62.100 0.121 0.000 0.883 86 T CB -0.532 68.385 68.868 0.081 0.000 1.192 86 T HN 0.421 nan 8.240 nan 0.000 0.524 87 W N 4.611 125.921 121.300 0.017 0.000 2.293 87 W HA 0.359 5.018 4.660 -0.001 0.000 0.342 87 W C -0.043 176.461 176.519 -0.025 0.000 1.274 87 W CA 0.150 57.491 57.345 -0.007 0.000 1.290 87 W CB 0.552 30.005 29.460 -0.012 0.000 1.176 87 W HN 0.348 nan 8.180 nan 0.000 0.570 88 K N 7.382 127.144 120.400 -1.062 0.000 2.498 88 K HA 0.518 4.838 4.320 -0.001 0.000 0.254 88 K C -2.887 172.691 176.600 -1.702 0.000 0.933 88 K CA -1.840 53.669 56.287 -1.296 0.000 0.806 88 K CB 2.081 34.246 32.500 -0.558 0.000 1.301 88 K HN 0.183 nan 8.250 nan 0.000 0.432 89 P HA 0.026 nan 4.420 nan 0.000 0.272 89 P C 0.336 177.407 177.300 -0.383 0.000 1.223 89 P CA -0.196 62.384 63.100 -0.866 0.000 0.784 89 P CB 1.170 32.449 31.700 -0.702 0.000 0.923 90 A N 2.220 124.962 122.820 -0.130 0.000 1.969 90 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 90 A C 0.832 178.390 177.584 -0.044 0.000 1.169 90 A CA 1.488 53.489 52.037 -0.060 0.000 0.635 90 A CB -0.562 18.451 19.000 0.023 0.000 0.810 90 A HN 0.707 nan 8.150 nan 0.000 0.445 91 Q N -0.946 118.851 119.800 -0.005 0.000 2.458 91 Q HA 0.519 4.859 4.340 -0.001 0.000 0.282 91 Q C -0.822 175.180 176.000 0.004 0.000 1.106 91 Q CA -1.060 54.748 55.803 0.009 0.000 0.814 91 Q CB 0.789 29.556 28.738 0.048 0.000 1.425 91 Q HN -0.024 nan 8.270 nan 0.000 0.437 92 K N 0.881 121.283 120.400 0.002 0.000 2.489 92 K HA 0.398 4.717 4.320 -0.001 0.000 0.278 92 K C -0.411 176.232 176.600 0.072 0.000 1.000 92 K CA 0.137 56.428 56.287 0.008 0.000 1.012 92 K CB 0.334 32.838 32.500 0.006 0.000 0.903 92 K HN 0.762 nan 8.250 nan 0.000 0.485 93 A N 2.250 125.127 122.820 0.096 0.000 2.293 93 A HA 0.228 4.547 4.320 -0.001 0.000 0.302 93 A C 0.546 178.203 177.584 0.121 0.000 1.119 93 A CA -0.496 51.663 52.037 0.202 0.000 0.823 93 A CB 0.420 19.612 19.000 0.320 0.000 1.097 93 A HN 0.739 nan 8.150 nan 0.000 0.491 94 D N -0.153 120.305 120.400 0.098 0.000 2.379 94 D HA 0.210 4.850 4.640 -0.001 0.000 0.208 94 D C -0.166 176.160 176.300 0.043 0.000 1.065 94 D CA 0.156 54.183 54.000 0.044 0.000 0.848 94 D CB 0.200 40.998 40.800 -0.004 0.000 0.949 94 D HN 0.237 nan 8.370 nan 0.000 0.509 95 L N 0.437 121.717 121.223 0.094 0.000 2.516 95 L HA 0.437 4.777 4.340 -0.001 0.000 0.267 95 L C -2.075 174.945 176.870 0.251 0.000 0.957 95 L CA -0.713 54.196 54.840 0.115 0.000 0.860 95 L CB 1.899 43.951 42.059 -0.012 0.000 1.265 95 L HN -0.057 nan 8.230 nan 0.000 0.403 96 L N 5.903 127.281 121.223 0.258 0.000 2.353 96 L HA 0.456 4.795 4.340 -0.001 0.000 0.270 96 L C -1.419 175.635 176.870 0.305 0.000 1.003 96 L CA -0.571 54.455 54.840 0.309 0.000 0.862 96 L CB 1.353 43.575 42.059 0.272 0.000 1.221 96 L HN 0.633 nan 8.230 nan 0.000 0.430 97 Y N 3.246 123.655 120.300 0.181 0.000 2.364 97 Y HA 0.732 5.282 4.550 -0.001 0.000 0.340 97 Y C -0.489 175.500 175.900 0.149 0.000 0.975 97 Y CA -0.700 57.494 58.100 0.157 0.000 1.089 97 Y CB 1.858 40.403 38.460 0.141 0.000 1.192 97 Y HN 0.515 nan 8.280 nan 0.000 0.454 98 A N 5.634 128.301 122.820 -0.254 0.000 2.768 98 A HA 0.298 4.617 4.320 -0.001 0.000 0.299 98 A C -1.660 175.767 177.584 -0.262 0.000 1.171 98 A CA -0.739 51.238 52.037 -0.099 0.000 0.759 98 A CB 0.153 19.306 19.000 0.256 0.000 1.267 98 A HN 0.815 nan 8.150 nan 0.000 0.421 99 N N 1.510 120.040 118.700 -0.284 0.000 2.414 99 N HA 0.491 5.230 4.740 -0.001 0.000 0.256 99 N C 0.604 176.047 175.510 -0.111 0.000 1.029 99 N CA 0.840 53.760 53.050 -0.217 0.000 0.948 99 N CB 0.875 39.311 38.487 -0.085 0.000 1.102 99 N HN 1.658 nan 8.380 nan 0.000 0.496 100 A N 1.991 124.737 122.820 -0.122 0.000 2.791 100 A HA -0.172 4.148 4.320 -0.001 0.000 0.292 100 A C 0.819 178.402 177.584 -0.002 0.000 1.487 100 A CA 1.070 53.070 52.037 -0.062 0.000 0.760 100 A CB -1.923 17.053 19.000 -0.040 0.000 1.031 100 A HN 0.689 nan 8.150 nan 0.000 0.503 101 V N -2.258 117.625 119.914 -0.051 0.000 3.090 101 V HA 0.282 4.401 4.120 -0.001 0.000 0.237 101 V C 1.643 177.700 176.094 -0.062 0.000 1.209 101 V CA 1.644 63.886 62.300 -0.097 0.000 1.209 101 V CB -0.086 31.529 31.823 -0.345 0.000 0.971 101 V HN 0.607 nan 8.190 nan 0.000 0.477 102 F N 2.219 122.161 119.950 -0.014 0.000 2.546 102 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 102 F C 2.555 178.236 175.800 -0.199 0.000 1.120 102 F CA 1.456 59.417 58.000 -0.064 0.000 1.456 102 F CB -0.294 38.659 39.000 -0.079 0.000 1.088 102 F HN 0.386 nan 8.300 nan 0.000 0.572 103 Q N -0.572 119.196 119.800 -0.054 0.000 2.226 103 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 103 Q C 1.504 177.433 176.000 -0.118 0.000 0.975 103 Q CA 1.692 57.398 55.803 -0.160 0.000 0.866 103 Q CB -1.235 27.383 28.738 -0.200 0.000 0.915 103 Q HN 0.556 nan 8.270 nan 0.000 0.440 104 W N 1.127 122.397 121.300 -0.050 0.000 2.905 104 W HA 0.184 4.844 4.660 -0.001 0.000 0.251 104 W C 0.324 176.848 176.519 0.009 0.000 1.305 104 W CA -0.101 57.226 57.345 -0.029 0.000 1.465 104 W CB 0.595 30.012 29.460 -0.072 0.000 1.122 104 W HN -0.202 nan 8.180 nan 0.000 0.659 105 V N 2.954 123.021 119.914 0.254 0.000 2.348 105 V HA 0.212 4.332 4.120 -0.001 0.000 0.270 105 V C -1.895 174.358 176.094 0.265 0.000 1.037 105 V CA -2.189 60.270 62.300 0.264 0.000 0.872 105 V CB 0.423 32.465 31.823 0.366 0.000 1.002 105 V HN -0.330 nan 8.190 nan 0.000 0.464 106 P HA 0.081 nan 4.420 nan 0.000 0.266 106 P C 0.312 177.707 177.300 0.158 0.000 1.195 106 P CA 0.414 63.608 63.100 0.157 0.000 0.768 106 P CB 0.232 31.999 31.700 0.111 0.000 0.838 107 D N 0.929 121.398 120.400 0.115 0.000 2.772 107 D HA -0.220 4.419 4.640 -0.001 0.000 0.233 107 D C 1.172 177.487 176.300 0.024 0.000 1.143 107 D CA 0.966 54.987 54.000 0.035 0.000 0.700 107 D CB -1.400 39.419 40.800 0.031 0.000 1.076 107 D HN 0.700 nan 8.370 nan 0.000 0.430 108 H N -0.776 118.329 119.070 0.059 0.000 2.422 108 H HA -0.111 4.444 4.556 -0.001 0.000 0.298 108 H C 2.244 177.530 175.328 -0.071 0.000 1.098 108 H CA 1.133 57.218 56.048 0.063 0.000 1.315 108 H CB -0.489 29.376 29.762 0.172 0.000 1.382 108 H HN 0.432 nan 8.280 nan 0.000 0.523 109 L N 0.708 121.546 121.223 -0.641 0.000 2.017 109 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 109 L C 3.139 179.864 176.870 -0.242 0.000 1.073 109 L CA 1.214 55.764 54.840 -0.484 0.000 0.745 109 L CB -0.593 41.137 42.059 -0.549 0.000 0.894 109 L HN 0.424 nan 8.230 nan 0.000 0.432 110 A N -0.603 122.112 122.820 -0.174 0.000 1.902 110 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 110 A C 2.250 179.800 177.584 -0.057 0.000 1.181 110 A CA 1.739 53.720 52.037 -0.093 0.000 0.623 110 A CB -0.815 18.148 19.000 -0.061 0.000 0.818 110 A HN 0.230 nan 8.150 nan 0.000 0.443 111 V N 0.332 120.230 119.914 -0.027 0.000 2.287 111 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 111 V C 2.585 178.650 176.094 -0.047 0.000 1.053 111 V CA 2.062 64.377 62.300 0.025 0.000 1.027 111 V CB -0.862 31.050 31.823 0.149 0.000 0.646 111 V HN 0.572 nan 8.190 nan 0.000 0.447 112 L N -0.056 121.068 121.223 -0.165 0.000 2.012 112 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 112 L C 2.756 179.568 176.870 -0.097 0.000 1.073 112 L CA 2.014 56.731 54.840 -0.206 0.000 0.748 112 L CB -0.798 41.122 42.059 -0.232 0.000 0.891 112 L HN 0.428 nan 8.230 nan 0.000 0.431 113 S N -0.887 114.763 115.700 -0.084 0.000 2.370 113 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 113 S C 2.033 176.612 174.600 -0.034 0.000 1.033 113 S CA 1.284 59.452 58.200 -0.053 0.000 1.011 113 S CB -0.064 63.101 63.200 -0.058 0.000 0.852 113 S HN 0.372 nan 8.310 nan 0.000 0.457 114 Q N 0.518 120.301 119.800 -0.029 0.000 2.172 114 Q HA 0.145 4.485 4.340 -0.001 0.000 0.200 114 Q C 1.130 177.121 176.000 -0.015 0.000 0.964 114 Q CA 0.377 56.169 55.803 -0.019 0.000 0.855 114 Q CB -0.470 28.262 28.738 -0.009 0.000 0.918 114 Q HN 0.546 nan 8.270 nan 0.000 0.444 118 Q N 0.520 120.290 119.800 -0.049 0.000 2.360 118 Q HA 0.279 4.618 4.340 -0.001 0.000 0.202 118 Q C 0.623 176.603 176.000 -0.034 0.000 0.915 118 Q CA 0.268 56.023 55.803 -0.081 0.000 0.943 118 Q CB 1.222 29.864 28.738 -0.159 0.000 1.064 118 Q HN 0.338 nan 8.270 nan 0.000 0.511 119 L N 2.298 123.521 121.223 -0.001 0.000 2.325 119 L HA 0.210 4.550 4.340 -0.001 0.000 0.279 119 L C 0.789 177.670 176.870 0.018 0.000 1.054 119 L CA -0.768 54.087 54.840 0.026 0.000 0.804 119 L CB 1.158 43.242 42.059 0.041 0.000 1.200 119 L HN 0.137 nan 8.230 nan 0.000 0.436 120 E N 1.485 121.701 120.200 0.026 0.000 2.408 120 E HA 0.088 4.437 4.350 -0.001 0.000 0.259 120 E C -0.158 176.456 176.600 0.023 0.000 1.110 120 E CA -0.659 55.753 56.400 0.020 0.000 0.929 120 E CB 0.936 30.648 29.700 0.021 0.000 0.971 120 E HN 0.430 nan 8.360 nan 0.000 0.438 121 S N 1.161 116.873 115.700 0.019 0.000 2.575 121 S HA 0.269 4.738 4.470 -0.001 0.000 0.295 121 S C 1.148 175.763 174.600 0.026 0.000 1.267 121 S CA 0.762 58.975 58.200 0.022 0.000 1.074 121 S CB -0.625 62.586 63.200 0.018 0.000 0.829 121 S HN 1.045 nan 8.310 nan 0.000 0.497 122 G N 3.335 112.154 108.800 0.031 0.000 2.199 122 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 122 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 122 G C 0.604 175.528 174.900 0.040 0.000 0.982 122 G CA 0.175 45.296 45.100 0.036 0.000 0.632 122 G HN 1.336 nan 8.290 nan 0.000 0.529 123 G N -0.803 108.020 108.800 0.039 0.000 2.614 123 G HA2 0.531 4.490 3.960 -0.001 0.000 0.239 123 G HA3 0.531 4.490 3.960 -0.001 0.000 0.239 123 G C -0.103 174.834 174.900 0.062 0.000 1.240 123 G CA 0.497 45.625 45.100 0.047 0.000 0.842 123 G HN 1.071 nan 8.290 nan 0.000 0.584 124 V N 1.793 121.753 119.914 0.077 0.000 2.495 124 V HA 0.375 4.495 4.120 -0.001 0.000 0.298 124 V C -0.245 175.920 176.094 0.119 0.000 1.031 124 V CA -0.737 61.623 62.300 0.099 0.000 0.871 124 V CB 1.497 33.392 31.823 0.118 0.000 0.988 124 V HN 0.672 nan 8.190 nan 0.000 0.432 125 L N 4.848 126.132 121.223 0.102 0.000 2.282 125 L HA 0.883 5.223 4.340 -0.001 0.000 0.288 125 L C 0.086 177.014 176.870 0.096 0.000 1.033 125 L CA 0.071 54.970 54.840 0.099 0.000 0.807 125 L CB 1.133 43.223 42.059 0.052 0.000 1.209 125 L HN 0.786 nan 8.230 nan 0.000 0.423 126 A N 5.251 128.136 122.820 0.109 0.000 2.353 126 A HA 0.801 5.121 4.320 -0.001 0.000 0.299 126 A C -1.549 175.987 177.584 -0.080 0.000 1.089 126 A CA -0.487 51.592 52.037 0.071 0.000 0.736 126 A CB 1.411 20.540 19.000 0.214 0.000 1.195 126 A HN 0.506 nan 8.150 nan 0.000 0.447 127 V N 2.563 122.405 119.914 -0.121 0.000 2.841 127 V HA 0.629 4.749 4.120 -0.001 0.000 0.310 127 V C -0.283 175.639 176.094 -0.287 0.000 1.090 127 V CA -0.557 61.644 62.300 -0.164 0.000 0.930 127 V CB 1.824 33.594 31.823 -0.089 0.000 1.014 127 V HN 1.000 nan 8.190 nan 0.000 0.425 131 D N 1.210 121.605 120.400 -0.009 0.000 2.886 131 D HA 0.165 4.805 4.640 -0.001 0.000 0.355 131 D C 0.283 176.609 176.300 0.044 0.000 1.274 131 D CA -0.308 53.719 54.000 0.045 0.000 0.836 131 D CB -0.103 40.798 40.800 0.168 0.000 1.109 131 D HN 0.319 nan 8.370 nan 0.000 0.488 132 N N 0.307 118.976 118.700 -0.052 0.000 2.205 132 N HA 0.037 4.776 4.740 -0.001 0.000 0.201 132 N C 1.497 176.892 175.510 -0.193 0.000 1.128 132 N CA -0.150 52.847 53.050 -0.089 0.000 0.867 132 N CB -0.311 38.121 38.487 -0.092 0.000 0.996 132 N HN 0.287 nan 8.380 nan 0.000 0.503 133 L N -0.443 120.691 121.223 -0.148 0.000 2.265 133 L HA -0.027 4.313 4.340 -0.001 0.000 0.215 133 L C 1.320 178.240 176.870 0.083 0.000 1.117 133 L CA 1.024 55.833 54.840 -0.051 0.000 0.782 133 L CB -0.175 41.889 42.059 0.008 0.000 0.914 133 L HN 0.164 nan 8.230 nan 0.000 0.441 134 Q N -0.642 119.198 119.800 0.067 0.000 2.198 134 Q HA 0.165 4.504 4.340 -0.001 0.000 0.209 134 Q C 0.025 176.078 176.000 0.089 0.000 0.848 134 Q CA 0.136 55.987 55.803 0.080 0.000 0.974 134 Q CB 0.586 29.356 28.738 0.053 0.000 1.115 134 Q HN 0.338 nan 8.270 nan 0.000 0.494 135 E N 0.967 121.239 120.200 0.120 0.000 2.366 135 E HA 0.087 4.436 4.350 -0.001 0.000 0.266 135 E C -1.641 175.060 176.600 0.167 0.000 1.051 135 E CA -1.972 54.512 56.400 0.140 0.000 0.884 135 E CB 0.817 30.626 29.700 0.182 0.000 1.006 135 E HN -0.112 nan 8.360 nan 0.000 0.417 136 P HA -0.183 nan 4.420 nan 0.000 0.217 136 P C 1.257 178.664 177.300 0.177 0.000 1.148 136 P CA 1.950 65.073 63.100 0.039 0.000 0.828 136 P CB 0.031 31.577 31.700 -0.257 0.000 0.783 137 T N -3.554 111.195 114.554 0.324 0.000 2.665 137 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 137 T C 1.727 176.551 174.700 0.207 0.000 1.035 137 T CA 1.532 63.806 62.100 0.290 0.000 1.151 137 T CB -1.353 67.697 68.868 0.302 0.000 0.862 137 T HN 0.288 nan 8.240 nan 0.000 0.438 138 H N 0.534 119.706 119.070 0.170 0.000 2.415 138 H HA 0.263 4.819 4.556 -0.001 0.000 0.297 138 H C 2.456 177.868 175.328 0.139 0.000 1.048 138 H CA 1.101 57.220 56.048 0.117 0.000 1.365 138 H CB 0.023 29.863 29.762 0.131 0.000 1.421 138 H HN 0.361 nan 8.280 nan 0.000 0.533 139 I N 1.376 122.101 120.570 0.258 0.000 2.163 139 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 139 I C 1.779 177.986 176.117 0.150 0.000 1.085 139 I CA 0.463 61.889 61.300 0.210 0.000 1.347 139 I CB -0.343 37.727 38.000 0.117 0.000 1.044 139 I HN 0.089 nan 8.210 nan 0.000 0.408 143 E N 0.824 121.079 120.200 0.093 0.000 2.051 143 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 143 E C 1.317 177.908 176.600 -0.015 0.000 0.991 143 E CA 2.033 58.454 56.400 0.036 0.000 0.799 143 E CB 0.019 29.732 29.700 0.021 0.000 0.748 143 E HN 0.334 nan 8.360 nan 0.000 0.449 144 T N 0.901 115.405 114.554 -0.083 0.000 2.708 144 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 144 T C 2.000 176.678 174.700 -0.038 0.000 1.037 144 T CA 1.242 63.224 62.100 -0.197 0.000 1.146 144 T CB -0.289 68.218 68.868 -0.601 0.000 0.865 144 T HN 0.259 nan 8.240 nan 0.000 0.435 145 A N 2.183 124.940 122.820 -0.105 0.000 1.865 145 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 145 A C 2.075 179.681 177.584 0.036 0.000 1.191 145 A CA 1.841 53.744 52.037 -0.223 0.000 0.623 145 A CB -0.630 17.837 19.000 -0.889 0.000 0.826 145 A HN 0.374 nan 8.150 nan 0.000 0.444 146 D N -0.904 119.520 120.400 0.040 0.000 2.277 146 D HA 0.026 4.665 4.640 -0.001 0.000 0.208 146 D C 1.776 178.093 176.300 0.028 0.000 0.962 146 D CA 1.154 55.205 54.000 0.085 0.000 0.865 146 D CB -0.345 40.514 40.800 0.097 0.000 0.939 146 D HN 0.466 nan 8.370 nan 0.000 0.510 147 G N -0.069 108.727 108.800 -0.006 0.000 3.042 147 G HA2 0.265 4.225 3.960 -0.001 0.000 0.212 147 G HA3 0.265 4.225 3.960 -0.001 0.000 0.212 147 G C 0.786 175.570 174.900 -0.193 0.000 1.166 147 G CA 0.206 45.265 45.100 -0.069 0.000 0.767 147 G HN 0.303 nan 8.290 nan 0.000 0.546 148 G N -0.104 108.478 108.800 -0.363 0.000 2.601 148 G HA2 0.547 4.506 3.960 -0.001 0.000 0.317 148 G HA3 0.547 4.506 3.960 -0.001 0.000 0.317 148 G C -1.428 172.878 174.900 -0.990 0.000 1.246 148 G CA -1.049 43.458 45.100 -0.987 0.000 1.012 148 G HN -0.109 nan 8.290 nan 0.000 0.494 149 P HA -0.019 nan 4.420 nan 0.000 0.234 149 P C 0.597 177.771 177.300 -0.209 0.000 1.167 149 P CA 0.656 63.477 63.100 -0.465 0.000 0.763 149 P CB 0.021 31.530 31.700 -0.318 0.000 0.835 150 W N 1.264 122.676 121.300 0.187 0.000 3.353 150 W HA 0.305 4.965 4.660 -0.001 0.000 0.304 150 W C 1.575 178.310 176.519 0.360 0.000 1.273 150 W CA -0.287 57.215 57.345 0.262 0.000 1.773 150 W CB -1.216 28.470 29.460 0.376 0.000 1.095 150 W HN -0.047 nan 8.180 nan 0.000 0.676 151 K N 0.522 121.103 120.400 0.302 0.000 2.360 151 K HA -0.226 4.094 4.320 -0.001 0.000 0.201 151 K C 0.819 177.645 176.600 0.376 0.000 1.046 151 K CA 1.959 58.484 56.287 0.395 0.000 0.940 151 K CB -0.384 32.200 32.500 0.140 0.000 0.748 151 K HN -0.006 nan 8.250 nan 0.000 0.465 152 D N 1.696 122.246 120.400 0.250 0.000 2.144 152 D HA -0.070 4.570 4.640 -0.001 0.000 0.200 152 D C 1.943 178.317 176.300 0.124 0.000 0.978 152 D CA 1.509 55.605 54.000 0.160 0.000 0.833 152 D CB -0.234 40.626 40.800 0.099 0.000 0.961 152 D HN 0.418 nan 8.370 nan 0.000 0.470 153 A N -0.417 122.459 122.820 0.094 0.000 2.131 153 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 153 A C 1.264 178.601 177.584 -0.412 0.000 1.158 153 A CA 0.961 52.873 52.037 -0.209 0.000 0.665 153 A CB -0.683 18.088 19.000 -0.382 0.000 0.795 153 A HN 0.249 nan 8.150 nan 0.000 0.460 154 F N -0.663 119.367 119.950 0.133 0.000 2.654 154 F HA 0.250 4.777 4.527 -0.001 0.000 0.303 154 F C 1.212 177.079 175.800 0.112 0.000 1.099 154 F CA -0.291 57.785 58.000 0.126 0.000 1.270 154 F CB -0.001 39.127 39.000 0.214 0.000 1.024 154 F HN -0.085 nan 8.300 nan 0.000 0.548 162 K N 2.902 123.324 120.400 0.037 0.000 2.185 162 K HA 0.447 4.767 4.320 -0.001 0.000 0.271 162 K C -2.160 174.472 176.600 0.052 0.000 1.013 162 K CA -1.306 55.010 56.287 0.048 0.000 0.943 162 K CB 1.485 34.018 32.500 0.056 0.000 0.998 162 K HN 0.377 nan 8.250 nan 0.000 0.468 163 P HA 0.046 nan 4.420 nan 0.000 0.270 163 P C -0.305 177.052 177.300 0.094 0.000 1.223 163 P CA -0.158 62.978 63.100 0.060 0.000 0.785 163 P CB 0.557 32.288 31.700 0.051 0.000 0.923 164 L N 2.859 124.152 121.223 0.116 0.000 2.456 164 L HA 0.175 4.515 4.340 -0.001 0.000 0.272 164 L C -1.667 175.314 176.870 0.185 0.000 1.189 164 L CA -1.674 53.286 54.840 0.199 0.000 0.846 164 L CB -0.447 41.736 42.059 0.206 0.000 1.111 164 L HN 0.282 nan 8.230 nan 0.000 0.475 165 P HA 0.093 nan 4.420 nan 0.000 0.270 165 P C -2.402 175.027 177.300 0.214 0.000 1.223 165 P CA -0.828 62.326 63.100 0.090 0.000 0.785 165 P CB -0.208 31.397 31.700 -0.159 0.000 0.923 166 P HA 0.087 nan 4.420 nan 0.000 0.272 166 P C -2.054 175.430 177.300 0.307 0.000 1.230 166 P CA -1.368 61.837 63.100 0.175 0.000 0.788 166 P CB -0.378 31.384 31.700 0.105 0.000 0.949 167 P HA -0.235 nan 4.420 nan 0.000 0.216 167 P C 1.857 179.459 177.300 0.505 0.000 1.154 167 P CA 2.310 65.651 63.100 0.401 0.000 0.865 167 P CB -0.412 31.489 31.700 0.336 0.000 0.789 168 S N -1.261 114.647 115.700 0.347 0.000 2.400 168 S HA -0.210 4.259 4.470 -0.001 0.000 0.232 168 S C 1.680 176.423 174.600 0.239 0.000 1.025 168 S CA 1.671 60.044 58.200 0.289 0.000 0.993 168 S CB -1.315 61.958 63.200 0.122 0.000 0.808 168 S HN 0.086 nan 8.310 nan 0.000 0.478 169 D N 0.628 121.110 120.400 0.137 0.000 2.178 169 D HA 0.001 4.640 4.640 -0.001 0.000 0.202 169 D C 1.545 177.788 176.300 -0.095 0.000 0.974 169 D CA 1.026 55.010 54.000 -0.027 0.000 0.841 169 D CB -0.417 40.288 40.800 -0.159 0.000 0.953 169 D HN 0.575 nan 8.370 nan 0.000 0.478 170 Y N -0.431 119.894 120.300 0.041 0.000 2.200 170 Y HA -0.098 4.452 4.550 -0.001 0.000 0.290 170 Y C 2.159 178.018 175.900 -0.069 0.000 1.137 170 Y CA 0.697 58.763 58.100 -0.056 0.000 1.163 170 Y CB -0.548 37.837 38.460 -0.124 0.000 0.988 170 Y HN -0.076 nan 8.280 nan 0.000 0.518 171 F N 0.500 120.546 119.950 0.160 0.000 2.095 171 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 171 F C 2.110 177.938 175.800 0.046 0.000 1.104 171 F CA 1.496 59.554 58.000 0.096 0.000 1.232 171 F CB -0.670 38.381 39.000 0.086 0.000 0.987 171 F HN 0.062 nan 8.300 nan 0.000 0.475 172 N N 0.289 119.115 118.700 0.210 0.000 2.149 172 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 172 N C 1.943 177.477 175.510 0.040 0.000 1.019 172 N CA 1.421 54.529 53.050 0.097 0.000 0.857 172 N CB -0.769 37.748 38.487 0.050 0.000 0.997 172 N HN 0.300 nan 8.380 nan 0.000 0.426 173 A N 0.512 123.330 122.820 -0.004 0.000 1.897 173 A HA 0.054 4.374 4.320 -0.001 0.000 0.215 173 A C 2.219 179.792 177.584 -0.018 0.000 1.181 173 A CA 0.861 52.870 52.037 -0.046 0.000 0.620 173 A CB -0.317 18.605 19.000 -0.129 0.000 0.821 173 A HN 0.208 nan 8.150 nan 0.000 0.443 174 L N -1.580 119.646 121.223 0.004 0.000 2.425 174 L HA 0.042 4.382 4.340 -0.001 0.000 0.215 174 L C 2.566 179.455 176.870 0.032 0.000 1.065 174 L CA 0.640 55.482 54.840 0.005 0.000 0.842 174 L CB -0.331 41.720 42.059 -0.013 0.000 1.033 174 L HN 0.219 nan 8.230 nan 0.000 0.474 175 S N 1.010 116.755 115.700 0.074 0.000 2.380 175 S HA -0.127 4.343 4.470 -0.001 0.000 0.229 175 S C -0.556 174.086 174.600 0.071 0.000 1.043 175 S CA 1.740 60.005 58.200 0.107 0.000 1.038 175 S CB -1.179 62.130 63.200 0.183 0.000 0.872 175 S HN 0.300 nan 8.310 nan 0.000 0.456 176 P HA -0.060 nan 4.420 nan 0.000 0.221 176 P C 0.695 178.012 177.300 0.028 0.000 1.145 176 P CA 1.187 64.308 63.100 0.035 0.000 0.795 176 P CB -0.013 31.701 31.700 0.023 0.000 0.775 177 K N -1.591 118.824 120.400 0.025 0.000 2.358 177 K HA 0.241 4.560 4.320 -0.001 0.000 0.200 177 K C 0.098 176.714 176.600 0.027 0.000 1.030 177 K CA 0.104 56.403 56.287 0.020 0.000 1.097 177 K CB 0.548 33.054 32.500 0.010 0.000 0.862 177 K HN 0.003 nan 8.250 nan 0.000 0.534 178 S N 0.006 115.729 115.700 0.038 0.000 2.513 178 S HA 0.102 4.571 4.470 -0.001 0.000 0.299 178 S C 0.773 175.406 174.600 0.054 0.000 1.087 178 S CA -0.784 57.443 58.200 0.045 0.000 1.012 178 S CB 1.857 65.085 63.200 0.047 0.000 1.044 178 S HN 0.233 nan 8.310 nan 0.000 0.485 179 S N 2.112 117.844 115.700 0.053 0.000 2.470 179 S HA 0.224 4.693 4.470 -0.001 0.000 0.225 179 S C 0.536 175.180 174.600 0.072 0.000 1.006 179 S CA 0.049 58.283 58.200 0.057 0.000 0.934 179 S CB 0.064 63.293 63.200 0.048 0.000 0.778 179 S HN 0.632 nan 8.310 nan 0.000 0.517 180 R N -0.193 120.354 120.500 0.078 0.000 2.626 180 R HA 0.706 5.046 4.340 -0.001 0.000 0.274 180 R C -2.091 174.265 176.300 0.092 0.000 1.031 180 R CA -0.553 55.606 56.100 0.098 0.000 0.898 180 R CB 2.555 32.910 30.300 0.091 0.000 1.222 180 R HN 0.085 nan 8.270 nan 0.000 0.455 181 V N 1.403 121.389 119.914 0.119 0.000 2.760 181 V HA 0.367 4.487 4.120 -0.001 0.000 0.309 181 V C -1.251 174.877 176.094 0.057 0.000 1.077 181 V CA -0.724 61.577 62.300 0.001 0.000 0.910 181 V CB 2.238 33.944 31.823 -0.196 0.000 1.008 181 V HN 0.713 nan 8.190 nan 0.000 0.424 182 D N 2.842 123.265 120.400 0.037 0.000 2.629 182 D HA 0.668 5.307 4.640 -0.001 0.000 0.250 182 D C -1.287 175.117 176.300 0.173 0.000 1.126 182 D CA -0.160 53.963 54.000 0.204 0.000 0.852 182 D CB 2.180 43.157 40.800 0.295 0.000 1.335 182 D HN 0.282 nan 8.370 nan 0.000 0.518 183 V N 4.671 124.725 119.914 0.234 0.000 2.588 183 V HA 0.766 4.885 4.120 -0.001 0.000 0.304 183 V C -0.737 175.604 176.094 0.412 0.000 1.042 183 V CA -0.772 61.615 62.300 0.146 0.000 0.877 183 V CB 1.244 33.070 31.823 0.005 0.000 0.996 183 V HN 0.684 nan 8.190 nan 0.000 0.425 184 W N 3.083 124.461 121.300 0.129 0.000 3.075 184 W HA 0.767 5.427 4.660 -0.001 0.000 0.334 184 W C -1.408 175.267 176.519 0.261 0.000 1.243 184 W CA -0.720 56.716 57.345 0.152 0.000 1.170 184 W CB 1.166 30.659 29.460 0.055 0.000 1.452 184 W HN 0.676 nan 8.180 nan 0.000 0.572 185 H N 0.876 120.093 119.070 0.245 0.000 2.667 185 H HA 0.543 5.098 4.556 -0.001 0.000 0.353 185 H C -1.438 174.020 175.328 0.216 0.000 1.072 185 H CA -0.320 55.830 56.048 0.169 0.000 1.214 185 H CB 2.235 32.063 29.762 0.111 0.000 1.600 185 H HN 0.558 nan 8.280 nan 0.000 0.527 186 T N 4.821 119.361 114.554 -0.025 0.000 2.861 186 T HA 0.256 4.605 4.350 -0.001 0.000 0.287 186 T C -0.474 174.096 174.700 -0.216 0.000 1.003 186 T CA -0.594 61.446 62.100 -0.100 0.000 0.977 186 T CB 1.632 70.350 68.868 -0.250 0.000 0.996 186 T HN 0.302 nan 8.240 nan 0.000 0.448 187 V N 4.522 124.361 119.914 -0.125 0.000 2.318 187 V HA 0.352 4.471 4.120 -0.001 0.000 0.271 187 V C -0.781 175.279 176.094 -0.056 0.000 1.030 187 V CA -0.811 61.480 62.300 -0.015 0.000 0.844 187 V CB -0.363 31.508 31.823 0.080 0.000 1.015 187 V HN 0.770 nan 8.190 nan 0.000 0.460 188 Y N 2.998 123.421 120.300 0.205 0.000 2.316 188 Y HA 0.410 4.960 4.550 -0.000 0.000 0.324 188 Y C 0.910 176.936 175.900 0.210 0.000 1.267 188 Y CA -0.374 57.867 58.100 0.235 0.000 1.311 188 Y CB 0.870 39.526 38.460 0.326 0.000 1.267 188 Y HN 0.498 nan 8.280 nan 0.000 0.516 189 N N 0.856 119.752 118.700 0.326 0.000 2.314 189 N HA 0.130 4.869 4.740 -0.001 0.000 0.294 189 N C -1.704 173.930 175.510 0.207 0.000 1.029 189 N CA -0.543 52.605 53.050 0.164 0.000 0.845 189 N CB 1.583 40.120 38.487 0.084 0.000 1.321 189 N HN 0.611 nan 8.380 nan 0.000 0.481 190 H N 2.489 121.576 119.070 0.029 0.000 2.860 190 H HA 0.412 4.967 4.556 -0.001 0.000 0.312 190 H C -2.465 172.806 175.328 -0.095 0.000 0.995 190 H CA -1.637 54.435 56.048 0.040 0.000 1.311 190 H CB 1.325 31.219 29.762 0.219 0.000 1.478 190 H HN 0.297 nan 8.280 nan 0.000 0.508 194 D N -1.357 119.036 120.400 -0.012 0.000 2.779 194 D HA 0.334 4.974 4.640 -0.001 0.000 0.331 194 D C 0.463 176.743 176.300 -0.033 0.000 1.331 194 D CA -0.009 53.983 54.000 -0.014 0.000 0.866 194 D CB 0.411 41.211 40.800 0.000 0.000 1.409 194 D HN -0.015 nan 8.370 nan 0.000 0.486 195 A N -0.170 122.634 122.820 -0.027 0.000 1.930 195 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 195 A C 1.453 179.022 177.584 -0.025 0.000 1.175 195 A CA 1.917 53.928 52.037 -0.043 0.000 0.627 195 A CB -0.884 18.094 19.000 -0.036 0.000 0.815 195 A HN 0.557 nan 8.150 nan 0.000 0.443 196 D N 0.140 120.542 120.400 0.002 0.000 2.123 196 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 196 D C 2.247 178.574 176.300 0.045 0.000 0.992 196 D CA 1.653 55.670 54.000 0.030 0.000 0.833 196 D CB -0.378 40.440 40.800 0.031 0.000 0.954 196 D HN 0.385 nan 8.370 nan 0.000 0.455 197 S N 0.363 116.082 115.700 0.031 0.000 2.368 197 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 197 S C 2.220 176.864 174.600 0.072 0.000 1.030 197 S CA 0.520 58.752 58.200 0.053 0.000 0.999 197 S CB -0.138 63.078 63.200 0.026 0.000 0.844 197 S HN 0.278 nan 8.310 nan 0.000 0.459 198 I N 1.051 121.615 120.570 -0.010 0.000 2.179 198 I HA -0.152 4.018 4.170 -0.001 0.000 0.242 198 I C 2.198 178.384 176.117 0.116 0.000 1.088 198 I CA 0.922 62.199 61.300 -0.039 0.000 1.357 198 I CB -0.534 37.325 38.000 -0.236 0.000 1.051 198 I HN 0.144 nan 8.210 nan 0.000 0.409 199 V N 0.740 120.724 119.914 0.116 0.000 2.332 199 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 199 V C 2.530 178.740 176.094 0.193 0.000 1.055 199 V CA 2.211 64.649 62.300 0.230 0.000 1.038 199 V CB -0.644 31.307 31.823 0.214 0.000 0.651 199 V HN 0.420 nan 8.190 nan 0.000 0.450 200 E N -0.334 119.957 120.200 0.151 0.000 2.051 200 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 200 E C 2.010 178.693 176.600 0.139 0.000 0.991 200 E CA 1.725 58.196 56.400 0.117 0.000 0.799 200 E CB -0.427 29.330 29.700 0.095 0.000 0.748 200 E HN 0.648 nan 8.360 nan 0.000 0.449 201 W N 0.425 121.732 121.300 0.012 0.000 2.318 201 W HA -0.193 4.467 4.660 -0.000 0.000 0.313 201 W C 1.885 178.433 176.519 0.048 0.000 1.221 201 W CA 1.773 59.128 57.345 0.017 0.000 1.266 201 W CB -0.618 28.849 29.460 0.012 0.000 1.150 201 W HN 0.063 nan 8.180 nan 0.000 0.496 202 V N 2.079 122.201 119.914 0.348 0.000 3.141 202 V HA -0.210 3.910 4.120 -0.001 0.000 0.265 202 V C 2.245 178.395 176.094 0.093 0.000 1.126 202 V CA 1.504 63.959 62.300 0.259 0.000 1.141 202 V CB -0.498 31.479 31.823 0.257 0.000 0.743 202 V HN 0.092 nan 8.190 nan 0.000 0.492 203 K N 0.229 120.658 120.400 0.048 0.000 2.218 203 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 203 K C 1.753 178.341 176.600 -0.021 0.000 1.046 203 K CA 1.445 57.727 56.287 -0.008 0.000 0.933 203 K CB -0.395 32.093 32.500 -0.020 0.000 0.728 203 K HN 0.579 nan 8.250 nan 0.000 0.454 204 G N -0.393 108.374 108.800 -0.056 0.000 3.284 204 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.236 204 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.236 204 G C 0.754 175.667 174.900 0.022 0.000 1.158 204 G CA 0.145 45.203 45.100 -0.071 0.000 0.774 204 G HN 0.132 nan 8.290 nan 0.000 0.545 205 T N -0.980 113.633 114.554 0.098 0.000 3.087 205 T HA 0.411 4.761 4.350 -0.001 0.000 0.283 205 T C 1.373 176.218 174.700 0.241 0.000 0.956 205 T CA 0.767 62.990 62.100 0.206 0.000 0.894 205 T CB 0.603 69.665 68.868 0.324 0.000 1.160 205 T HN 0.656 nan 8.240 nan 0.000 0.532 206 G N 0.900 109.790 108.800 0.150 0.000 2.613 206 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.199 206 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.199 206 G C 0.679 175.625 174.900 0.075 0.000 0.991 206 G CA 0.095 45.280 45.100 0.142 0.000 0.756 206 G HN 0.305 nan 8.290 nan 0.000 0.515 207 L N 1.359 122.562 121.223 -0.033 0.000 2.141 207 L HA 0.307 4.646 4.340 -0.001 0.000 0.209 207 L C 2.699 179.548 176.870 -0.037 0.000 1.094 207 L CA 2.313 57.084 54.840 -0.116 0.000 0.763 207 L CB -0.459 41.472 42.059 -0.213 0.000 0.908 207 L HN 0.329 nan 8.230 nan 0.000 0.437 208 R N -0.263 120.228 120.500 -0.015 0.000 2.091 208 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 208 R C -0.279 175.983 176.300 -0.063 0.000 1.136 208 R CA 1.844 57.918 56.100 -0.043 0.000 0.959 208 R CB -1.691 28.597 30.300 -0.019 0.000 0.856 208 R HN 0.426 nan 8.270 nan 0.000 0.437 209 P HA -0.115 nan 4.420 nan 0.000 0.221 209 P C 0.594 177.771 177.300 -0.206 0.000 1.150 209 P CA 1.175 64.203 63.100 -0.120 0.000 0.800 209 P CB -0.055 31.567 31.700 -0.130 0.000 0.787 210 Y N -0.422 119.784 120.300 -0.157 0.000 2.163 210 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 210 Y C 2.308 177.901 175.900 -0.512 0.000 1.136 210 Y CA 1.093 59.076 58.100 -0.195 0.000 1.147 210 Y CB -1.207 37.069 38.460 -0.306 0.000 0.987 210 Y HN -0.178 nan 8.280 nan 0.000 0.509 211 L N -0.889 120.059 121.223 -0.459 0.000 2.083 211 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 211 L C 2.682 179.353 176.870 -0.333 0.000 1.083 211 L CA 1.042 55.559 54.840 -0.539 0.000 0.752 211 L CB -0.924 40.916 42.059 -0.365 0.000 0.899 211 L HN 0.222 nan 8.230 nan 0.000 0.433 212 A N 0.240 122.919 122.820 -0.236 0.000 1.877 212 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 212 A C 2.548 180.002 177.584 -0.217 0.000 1.186 212 A CA 1.881 53.806 52.037 -0.187 0.000 0.620 212 A CB -0.726 18.184 19.000 -0.149 0.000 0.822 212 A HN 0.396 nan 8.150 nan 0.000 0.443 213 A N -0.330 122.322 122.820 -0.280 0.000 1.898 213 A HA 0.230 4.550 4.320 -0.001 0.000 0.216 213 A C 2.480 179.832 177.584 -0.387 0.000 1.181 213 A CA 1.883 53.662 52.037 -0.430 0.000 0.620 213 A CB -0.952 17.598 19.000 -0.750 0.000 0.819 213 A HN 1.060 nan 8.150 nan 0.000 0.442 214 A N -1.179 121.507 122.820 -0.224 0.000 1.972 214 A HA 0.387 4.707 4.320 -0.001 0.000 0.219 214 A C 1.542 179.073 177.584 -0.088 0.000 1.169 214 A CA 1.628 53.599 52.037 -0.109 0.000 0.635 214 A CB -1.056 17.673 19.000 -0.451 0.000 0.810 214 A HN 2.204 nan 8.150 nan 0.000 0.446 215 G N -1.323 107.393 108.800 -0.140 0.000 2.784 215 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.686 215 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.686 215 G C 0.168 175.022 174.900 -0.077 0.000 1.156 215 G CA 0.242 45.295 45.100 -0.079 0.000 0.757 215 G HN 0.197 nan 8.290 nan 0.000 0.642 216 E N 0.426 120.590 120.200 -0.060 0.000 2.086 216 E HA -0.191 4.159 4.350 -0.001 0.000 0.200 216 E C 1.986 178.576 176.600 -0.017 0.000 1.012 216 E CA 1.909 58.282 56.400 -0.046 0.000 0.812 216 E CB 0.036 29.715 29.700 -0.036 0.000 0.743 216 E HN 0.607 nan 8.360 nan 0.000 0.453 217 E N 0.296 120.502 120.200 0.009 0.000 2.268 217 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 217 E C 1.367 178.010 176.600 0.071 0.000 0.995 217 E CA 0.405 56.829 56.400 0.040 0.000 0.836 217 E CB -0.187 29.544 29.700 0.051 0.000 0.763 217 E HN 0.280 nan 8.360 nan 0.000 0.491 218 N N 0.488 119.227 118.700 0.065 0.000 2.336 218 N HA -0.006 4.734 4.740 -0.001 0.000 0.189 218 N C 1.542 177.038 175.510 -0.023 0.000 1.113 218 N CA -0.011 53.093 53.050 0.089 0.000 0.858 218 N CB 0.172 38.728 38.487 0.116 0.000 0.970 218 N HN 0.154 nan 8.380 nan 0.000 0.471 219 R N 1.615 122.094 120.500 -0.036 0.000 2.112 219 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 219 R C 1.463 177.778 176.300 0.024 0.000 1.137 219 R CA 1.666 57.737 56.100 -0.049 0.000 0.944 219 R CB 0.096 30.369 30.300 -0.045 0.000 0.857 219 R HN 0.275 nan 8.270 nan 0.000 0.435 220 E N -0.535 119.697 120.200 0.053 0.000 2.051 220 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 220 E C 1.974 178.647 176.600 0.121 0.000 0.991 220 E CA 1.242 57.690 56.400 0.080 0.000 0.799 220 E CB -0.150 29.595 29.700 0.074 0.000 0.748 220 E HN 0.492 nan 8.360 nan 0.000 0.449 221 A N 0.750 123.671 122.820 0.168 0.000 1.933 221 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 221 A C 1.963 179.710 177.584 0.273 0.000 1.175 221 A CA 0.989 53.193 52.037 0.278 0.000 0.628 221 A CB -0.708 18.576 19.000 0.473 0.000 0.814 221 A HN 0.308 nan 8.150 nan 0.000 0.444 222 F N 0.364 120.211 119.950 -0.171 0.000 2.075 222 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 222 F C 2.004 177.776 175.800 -0.047 0.000 1.113 222 F CA 1.845 59.628 58.000 -0.361 0.000 1.218 222 F CB -0.174 38.408 39.000 -0.697 0.000 0.984 222 F HN 0.137 nan 8.300 nan 0.000 0.472 223 L N -0.275 121.107 121.223 0.264 0.000 2.083 223 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 223 L C 2.743 179.716 176.870 0.172 0.000 1.083 223 L CA 1.058 56.043 54.840 0.242 0.000 0.752 223 L CB -1.060 41.097 42.059 0.165 0.000 0.899 223 L HN 0.264 nan 8.230 nan 0.000 0.433 224 A N 0.049 122.946 122.820 0.128 0.000 1.858 224 A HA -0.313 4.007 4.320 -0.001 0.000 0.216 224 A C 1.984 179.609 177.584 0.069 0.000 1.190 224 A CA 2.275 54.368 52.037 0.094 0.000 0.617 224 A CB -0.748 18.310 19.000 0.095 0.000 0.827 224 A HN 0.451 nan 8.150 nan 0.000 0.443 225 D N -2.303 118.140 120.400 0.072 0.000 2.117 225 D HA -0.201 4.439 4.640 -0.001 0.000 0.197 225 D C 1.761 178.053 176.300 -0.013 0.000 0.987 225 D CA 1.451 55.467 54.000 0.026 0.000 0.829 225 D CB -0.251 40.577 40.800 0.047 0.000 0.961 225 D HN 0.479 nan 8.370 nan 0.000 0.460 226 Y N 0.817 121.019 120.300 -0.164 0.000 2.165 226 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 226 Y C 2.302 178.173 175.900 -0.049 0.000 1.155 226 Y CA 2.061 60.074 58.100 -0.145 0.000 1.164 226 Y CB -0.718 37.669 38.460 -0.123 0.000 0.978 226 Y HN -0.022 nan 8.280 nan 0.000 0.513 227 T N 0.636 115.155 114.554 -0.059 0.000 2.746 227 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 227 T C 1.945 176.575 174.700 -0.117 0.000 1.039 227 T CA 1.637 63.673 62.100 -0.106 0.000 1.142 227 T CB -0.239 68.633 68.868 0.006 0.000 0.866 227 T HN 0.318 nan 8.240 nan 0.000 0.444 228 R N 0.762 121.218 120.500 -0.072 0.000 2.083 228 R HA -0.042 4.297 4.340 -0.001 0.000 0.237 228 R C 2.774 179.019 176.300 -0.092 0.000 1.137 228 R CA 1.381 57.444 56.100 -0.061 0.000 0.951 228 R CB -0.209 30.069 30.300 -0.036 0.000 0.851 228 R HN 0.373 nan 8.270 nan 0.000 0.434 229 R N 0.076 120.494 120.500 -0.137 0.000 2.075 229 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 229 R C 2.284 178.483 176.300 -0.168 0.000 1.126 229 R CA 1.025 57.035 56.100 -0.150 0.000 0.963 229 R CB -0.229 29.974 30.300 -0.162 0.000 0.858 229 R HN 0.162 nan 8.270 nan 0.000 0.435 230 I N 0.919 121.333 120.570 -0.259 0.000 2.179 230 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 230 I C 2.549 178.674 176.117 0.014 0.000 1.088 230 I CA 1.419 62.642 61.300 -0.129 0.000 1.357 230 I CB -1.418 36.418 38.000 -0.274 0.000 1.051 230 I HN 0.148 nan 8.210 nan 0.000 0.409 231 A N 0.879 123.675 122.820 -0.041 0.000 1.940 231 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 231 A C 2.535 180.114 177.584 -0.009 0.000 1.176 231 A CA 2.141 54.173 52.037 -0.009 0.000 0.631 231 A CB -0.774 18.212 19.000 -0.023 0.000 0.814 231 A HN 0.439 nan 8.150 nan 0.000 0.446 232 A N -0.658 122.138 122.820 -0.040 0.000 1.969 232 A HA 0.267 4.586 4.320 -0.001 0.000 0.218 232 A C 2.333 179.867 177.584 -0.084 0.000 1.169 232 A CA 1.807 53.812 52.037 -0.054 0.000 0.635 232 A CB -0.640 18.324 19.000 -0.061 0.000 0.810 232 A HN 1.028 nan 8.150 nan 0.000 0.445 233 A N -2.220 120.531 122.820 -0.115 0.000 2.081 233 A HA 0.314 4.633 4.320 -0.001 0.000 0.214 233 A C 0.344 177.653 177.584 -0.458 0.000 1.158 233 A CA 0.309 52.175 52.037 -0.285 0.000 0.724 233 A CB -0.128 18.655 19.000 -0.363 0.000 0.826 233 A HN 0.444 nan 8.150 nan 0.000 0.463 234 Y N 1.157 121.411 120.300 -0.077 0.000 2.805 234 Y HA 0.341 4.891 4.550 -0.001 0.000 0.339 234 Y C -2.451 173.414 175.900 -0.058 0.000 1.012 234 Y CA -3.080 54.977 58.100 -0.072 0.000 1.262 234 Y CB 0.693 39.100 38.460 -0.089 0.000 1.100 234 Y HN 0.153 nan 8.280 nan 0.000 0.559 235 P HA 0.107 nan 4.420 nan 0.000 0.271 235 P C -2.241 175.077 177.300 0.031 0.000 1.218 235 P CA -1.052 62.059 63.100 0.019 0.000 0.780 235 P CB 0.661 32.356 31.700 -0.009 0.000 0.901 239 D N 0.148 120.552 120.400 0.008 0.000 2.328 239 D HA 0.366 5.006 4.640 -0.001 0.000 0.226 239 D C 1.318 177.623 176.300 0.009 0.000 1.066 239 D CA 1.291 55.296 54.000 0.008 0.000 0.861 239 D CB -0.115 40.691 40.800 0.010 0.000 0.912 239 D HN 1.489 nan 8.370 nan 0.000 0.521 240 G N 0.335 109.140 108.800 0.008 0.000 2.253 240 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.251 240 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.251 240 G C 0.482 175.387 174.900 0.008 0.000 0.998 240 G CA 0.048 45.153 45.100 0.008 0.000 0.621 240 G HN 0.482 nan 8.290 nan 0.000 0.524 241 R N 0.283 120.788 120.500 0.009 0.000 2.643 241 R HA 0.507 4.846 4.340 -0.001 0.000 0.270 241 R C 0.723 177.026 176.300 0.005 0.000 1.061 241 R CA -0.010 56.094 56.100 0.007 0.000 1.107 241 R CB 0.385 30.692 30.300 0.012 0.000 0.999 241 R HN 0.337 nan 8.270 nan 0.000 0.460 242 L N 2.390 123.608 121.223 -0.008 0.000 2.360 242 L HA 0.367 4.707 4.340 -0.001 0.000 0.271 242 L C -0.287 176.565 176.870 -0.030 0.000 1.057 242 L CA -1.000 53.836 54.840 -0.008 0.000 0.803 242 L CB 0.747 42.786 42.059 -0.034 0.000 1.207 242 L HN 0.319 nan 8.230 nan 0.000 0.445 243 L N 3.174 124.399 121.223 0.004 0.000 2.313 243 L HA 0.393 4.732 4.340 -0.001 0.000 0.273 243 L C -0.556 176.272 176.870 -0.070 0.000 1.028 243 L CA -0.318 54.511 54.840 -0.018 0.000 0.871 243 L CB 1.124 43.196 42.059 0.022 0.000 1.242 243 L HN 0.373 nan 8.230 nan 0.000 0.434 244 L N 5.106 126.157 121.223 -0.286 0.000 2.380 244 L HA 0.444 4.784 4.340 -0.001 0.000 0.273 244 L C -0.052 176.484 176.870 -0.557 0.000 1.138 244 L CA 0.361 54.868 54.840 -0.554 0.000 0.832 244 L CB 0.460 42.030 42.059 -0.816 0.000 1.124 244 L HN 0.565 nan 8.230 nan 0.000 0.454 245 R N 4.534 124.782 120.500 -0.420 0.000 2.540 245 R HA 0.503 4.842 4.340 -0.001 0.000 0.287 245 R C -1.376 174.642 176.300 -0.470 0.000 0.980 245 R CA -0.386 55.526 56.100 -0.314 0.000 0.966 245 R CB 1.154 31.436 30.300 -0.031 0.000 1.106 245 R HN 0.471 nan 8.270 nan 0.000 0.480 246 F N 2.503 122.546 119.950 0.154 0.000 2.564 246 F HA 0.332 4.859 4.527 -0.001 0.000 0.368 246 F C -2.175 173.737 175.800 0.188 0.000 1.127 246 F CA -2.738 55.369 58.000 0.178 0.000 1.170 246 F CB 1.297 40.428 39.000 0.218 0.000 1.397 246 F HN 0.224 nan 8.300 nan 0.000 0.493 247 P HA 0.414 nan 4.420 nan 0.000 0.280 247 P C -0.639 176.658 177.300 -0.005 0.000 1.244 247 P CA -0.399 62.748 63.100 0.079 0.000 0.784 247 P CB 0.977 32.774 31.700 0.161 0.000 0.913 248 R N 1.784 122.151 120.500 -0.222 0.000 2.626 248 R HA 0.579 4.918 4.340 -0.001 0.000 0.274 248 R C -1.376 174.700 176.300 -0.374 0.000 1.031 248 R CA -1.074 54.897 56.100 -0.215 0.000 0.898 248 R CB 1.838 32.108 30.300 -0.051 0.000 1.222 248 R HN 0.315 nan 8.270 nan 0.000 0.455 249 L N 2.608 123.608 121.223 -0.373 0.000 2.317 249 L HA 0.609 4.949 4.340 -0.001 0.000 0.281 249 L C -1.552 174.944 176.870 -0.622 0.000 1.024 249 L CA -0.160 54.500 54.840 -0.301 0.000 0.810 249 L CB 1.074 43.046 42.059 -0.144 0.000 1.240 249 L HN 0.499 nan 8.230 nan 0.000 0.427 250 F N 4.177 123.678 119.950 -0.748 0.000 2.507 250 F HA 0.701 5.227 4.527 -0.001 0.000 0.325 250 F C -0.475 174.765 175.800 -0.933 0.000 1.116 250 F CA -0.841 56.536 58.000 -1.038 0.000 0.930 250 F CB 2.212 39.946 39.000 -2.110 0.000 1.146 250 F HN 0.089 nan 8.300 nan 0.000 0.447 251 V N 3.948 123.580 119.914 -0.470 0.000 2.577 251 V HA 0.564 4.683 4.120 -0.001 0.000 0.303 251 V C -0.980 175.047 176.094 -0.112 0.000 1.042 251 V CA -0.781 61.332 62.300 -0.312 0.000 0.872 251 V CB 2.020 33.623 31.823 -0.367 0.000 0.998 251 V HN 0.498 nan 8.190 nan 0.000 0.423 252 V N 3.614 123.545 119.914 0.028 0.000 2.531 252 V HA 0.910 5.029 4.120 -0.001 0.000 0.301 252 V C 0.068 176.205 176.094 0.072 0.000 1.034 252 V CA -0.376 61.995 62.300 0.120 0.000 0.865 252 V CB 1.764 33.755 31.823 0.281 0.000 0.995 252 V HN 1.038 nan 8.190 nan 0.000 0.424 253 A N 4.362 127.216 122.820 0.056 0.000 2.414 253 A HA 0.912 5.232 4.320 -0.001 0.000 0.306 253 A C -1.115 176.506 177.584 0.062 0.000 1.054 253 A CA -0.601 51.460 52.037 0.040 0.000 0.724 253 A CB 2.032 21.036 19.000 0.007 0.000 1.267 253 A HN 0.644 nan 8.150 nan 0.000 0.418 254 V N 2.388 122.339 119.914 0.062 0.000 2.384 254 V HA 0.347 4.467 4.120 -0.001 0.000 0.287 254 V C 0.191 176.315 176.094 0.050 0.000 1.020 254 V CA -0.808 61.530 62.300 0.062 0.000 0.850 254 V CB 1.401 33.263 31.823 0.066 0.000 0.987 254 V HN 0.938 nan 8.190 nan 0.000 0.436 255 K N 5.144 125.572 120.400 0.046 0.000 2.412 255 K HA 0.184 4.503 4.320 -0.001 0.000 0.281 255 K C 0.409 177.029 176.600 0.034 0.000 1.027 255 K CA 0.289 56.598 56.287 0.036 0.000 0.989 255 K CB 0.252 32.772 32.500 0.033 0.000 0.935 255 K HN 0.605 nan 8.250 nan 0.000 0.475 256 K N 0.000 120.419 120.400 0.031 0.000 2.780 256 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 256 K CA 0.000 56.304 56.287 0.028 0.000 0.838 256 K CB 0.000 32.515 32.500 0.026 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543