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 3e49_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRKVIITCAV TGAIHTPSXS PYLPVTPDEV AQASIGAAEA GAAVIHLHAR DATA SEQUENCE DPRDGRPTQD PAAFAEFLPR IKSNTDAVIN LTTGGSPHXT VEERLRPATH DATA SEQUENCE YXPELASLNX GSXNFGLYPX LERFKEFAHG WEREHLERSR DLVFKNTFAD DATA SEQUENCE IEFILKTCGG NGTRFEFECY DTSHLYNLAH FVDRKLATPP FFVQTVFGLL DATA SEQUENCE GGIGPHPEDL AHXRRTADRL FGADYVWSIL GAGRHQIPLA SIGAAQGANV DATA SEQUENCE RVGLEDSLWI APGELAETNA AQVRKIRQVI EGLSLEVASP AEARTXLGLK DATA SEQUENCE GPQNVNF 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 5 R N 3.177 123.679 120.500 0.004 0.000 2.359 5 R HA 0.366 4.706 4.340 0.000 0.000 0.231 5 R C 0.436 176.739 176.300 0.006 0.000 0.913 5 R CA 0.216 56.321 56.100 0.009 0.000 1.075 5 R CB -0.371 29.934 30.300 0.009 0.000 1.087 5 R HN 0.529 nan 8.270 nan 0.000 0.515 6 K N 0.491 120.892 120.400 0.002 0.000 2.218 6 K HA 0.374 4.695 4.320 0.000 0.000 0.276 6 K C -0.571 176.030 176.600 0.002 0.000 1.022 6 K CA -0.563 55.724 56.287 -0.001 0.000 0.946 6 K CB 1.986 34.482 32.500 -0.007 0.000 1.000 6 K HN 0.061 nan 8.250 nan 0.000 0.468 7 V N 4.574 124.489 119.914 0.003 0.000 2.406 7 V HA 0.250 4.370 4.120 0.000 0.000 0.272 7 V C 0.565 176.665 176.094 0.010 0.000 1.043 7 V CA -0.690 61.614 62.300 0.006 0.000 0.915 7 V CB 0.710 32.535 31.823 0.002 0.000 0.988 7 V HN 0.552 nan 8.190 nan 0.000 0.466 8 I N 6.070 126.652 120.570 0.020 0.000 2.396 8 I HA 0.289 4.459 4.170 0.000 0.000 0.289 8 I C -0.032 176.119 176.117 0.057 0.000 1.056 8 I CA 0.149 61.465 61.300 0.027 0.000 1.365 8 I CB 0.665 38.679 38.000 0.022 0.000 1.407 8 I HN 0.443 nan 8.210 nan 0.000 0.509 9 I N 6.343 126.941 120.570 0.046 0.000 2.304 9 I HA 0.209 4.379 4.170 0.000 0.000 0.291 9 I C 0.142 176.308 176.117 0.081 0.000 1.018 9 I CA -0.145 61.187 61.300 0.054 0.000 1.260 9 I CB 0.998 39.018 38.000 0.033 0.000 1.390 9 I HN 0.500 nan 8.210 nan 0.000 0.475 10 T N 5.264 119.884 114.554 0.112 0.000 2.829 10 T HA 0.248 4.598 4.350 0.000 0.000 0.282 10 T C -0.670 174.085 174.700 0.092 0.000 0.990 10 T CA -0.307 61.877 62.100 0.139 0.000 1.028 10 T CB 1.295 70.282 68.868 0.199 0.000 0.951 10 T HN 0.631 nan 8.240 nan 0.000 0.460 11 C N 3.923 123.280 119.300 0.095 0.000 2.316 11 C HA 0.772 5.232 4.460 0.000 0.000 0.324 11 C C 0.323 175.369 174.990 0.093 0.000 1.226 11 C CA -0.685 58.375 59.018 0.069 0.000 1.450 11 C CB -1.210 26.561 27.740 0.051 0.000 2.123 11 C HN 0.991 nan 8.230 nan 0.000 0.454 12 A N 5.421 128.276 122.820 0.059 0.000 2.391 12 A HA 0.455 4.775 4.320 0.000 0.000 0.316 12 A C 1.029 178.647 177.584 0.057 0.000 1.381 12 A CA 0.093 52.172 52.037 0.069 0.000 0.998 12 A CB 0.239 19.167 19.000 -0.120 0.000 1.147 12 A HN 1.780 nan 8.150 nan 0.000 0.545 13 V N 1.043 120.999 119.914 0.070 0.000 2.667 13 V HA -0.009 4.112 4.120 0.000 0.000 0.252 13 V C 1.244 177.329 176.094 -0.015 0.000 1.065 13 V CA 2.567 64.872 62.300 0.008 0.000 1.083 13 V CB -0.369 31.432 31.823 -0.036 0.000 0.692 13 V HN 0.769 nan 8.190 nan 0.000 0.468 14 T N -2.327 112.215 114.554 -0.020 0.000 3.417 14 T HA 0.458 4.808 4.350 0.000 0.000 0.279 14 T C 1.059 175.682 174.700 -0.128 0.000 0.918 14 T CA 1.361 63.427 62.100 -0.057 0.000 1.005 14 T CB 0.054 68.869 68.868 -0.089 0.000 1.212 14 T HN 1.622 nan 8.240 nan 0.000 0.510 15 G N 1.139 109.784 108.800 -0.259 0.000 2.598 15 G HA2 0.121 4.081 3.960 0.000 0.000 0.244 15 G HA3 0.121 4.081 3.960 0.000 0.000 0.244 15 G C 0.544 175.068 174.900 -0.627 0.000 1.302 15 G CA 0.084 44.741 45.100 -0.739 0.000 0.903 15 G HN 1.433 nan 8.290 nan 0.000 0.575 16 A N -1.801 120.741 122.820 -0.463 0.000 2.653 16 A HA 0.647 4.967 4.320 0.000 0.000 0.248 16 A C 1.877 179.454 177.584 -0.012 0.000 1.211 16 A CA 1.017 52.955 52.037 -0.166 0.000 0.991 16 A CB 0.227 19.216 19.000 -0.018 0.000 1.252 16 A HN 0.689 nan 8.150 nan 0.000 0.593 17 I N -0.324 120.216 120.570 -0.050 0.000 2.364 17 I HA 0.043 4.213 4.170 0.000 0.000 0.241 17 I C 0.951 177.154 176.117 0.143 0.000 1.082 17 I CA 0.338 61.681 61.300 0.071 0.000 1.401 17 I CB -0.328 37.624 38.000 -0.080 0.000 1.126 17 I HN 0.341 nan 8.210 nan 0.000 0.429 18 H N 0.586 119.697 119.070 0.068 0.000 2.757 18 H HA 0.118 4.674 4.556 0.000 0.000 0.370 18 H C 0.251 175.560 175.328 -0.032 0.000 1.172 18 H CA 0.063 56.106 56.048 -0.007 0.000 1.426 18 H CB 0.561 30.284 29.762 -0.066 0.000 1.438 18 H HN 0.191 nan 8.280 nan 0.000 0.612 19 T N -0.745 113.834 114.554 0.042 0.000 2.908 19 T HA 0.185 4.536 4.350 0.000 0.000 0.290 19 T C -1.971 172.695 174.700 -0.057 0.000 1.034 19 T CA -2.216 59.866 62.100 -0.031 0.000 1.010 19 T CB 1.934 70.650 68.868 -0.253 0.000 1.068 19 T HN 0.317 nan 8.240 nan 0.000 0.481 20 P HA -0.024 nan 4.420 nan 0.000 0.218 20 P C 0.739 178.008 177.300 -0.053 0.000 1.148 20 P CA 0.612 63.707 63.100 -0.007 0.000 0.822 20 P CB -0.144 31.598 31.700 0.070 0.000 0.784 24 P HA 0.087 nan 4.420 nan 0.000 0.242 24 P C 0.352 177.359 177.300 -0.489 0.000 1.197 24 P CA 0.558 63.382 63.100 -0.459 0.000 0.765 24 P CB -0.255 31.090 31.700 -0.592 0.000 0.936 25 Y N -0.834 119.414 120.300 -0.086 0.000 2.462 25 Y HA 0.219 4.769 4.550 0.000 0.000 0.261 25 Y C 1.276 177.125 175.900 -0.084 0.000 1.146 25 Y CA -0.883 57.168 58.100 -0.081 0.000 1.283 25 Y CB -0.529 37.877 38.460 -0.090 0.000 1.090 25 Y HN -0.133 nan 8.280 nan 0.000 0.526 26 L N 4.051 125.274 121.223 -0.001 0.000 2.477 26 L HA 0.265 4.605 4.340 0.000 0.000 0.272 26 L C -2.572 174.284 176.870 -0.024 0.000 1.157 26 L CA -2.121 52.708 54.840 -0.018 0.000 0.889 26 L CB 0.162 42.196 42.059 -0.042 0.000 1.158 26 L HN -0.146 nan 8.230 nan 0.000 0.473 27 P HA 0.114 nan 4.420 nan 0.000 0.271 27 P C -0.052 177.202 177.300 -0.076 0.000 1.216 27 P CA -0.168 62.897 63.100 -0.059 0.000 0.771 27 P CB 1.241 32.886 31.700 -0.091 0.000 0.864 28 V N 0.752 120.622 119.914 -0.072 0.000 3.161 28 V HA 0.058 4.178 4.120 0.000 0.000 0.221 28 V C 1.058 177.107 176.094 -0.075 0.000 1.296 28 V CA 1.142 63.399 62.300 -0.070 0.000 1.306 28 V CB -0.302 31.497 31.823 -0.040 0.000 1.171 28 V HN 0.598 nan 8.190 nan 0.000 0.513 29 T N -0.915 113.608 114.554 -0.052 0.000 2.868 29 T HA 0.210 4.560 4.350 0.000 0.000 0.292 29 T C -1.606 173.081 174.700 -0.022 0.000 1.028 29 T CA -1.163 60.919 62.100 -0.029 0.000 1.059 29 T CB 1.205 70.065 68.868 -0.014 0.000 0.991 29 T HN 0.028 nan 8.240 nan 0.000 0.531 30 P HA -0.098 nan 4.420 nan 0.000 0.216 30 P C 1.200 178.543 177.300 0.072 0.000 1.150 30 P CA 1.035 64.229 63.100 0.158 0.000 0.843 30 P CB 0.036 31.840 31.700 0.174 0.000 0.787 31 D N -0.710 119.710 120.400 0.034 0.000 2.144 31 D HA -0.142 4.498 4.640 0.000 0.000 0.200 31 D C 1.868 178.157 176.300 -0.018 0.000 0.978 31 D CA 1.092 55.103 54.000 0.018 0.000 0.833 31 D CB -0.225 40.584 40.800 0.015 0.000 0.961 31 D HN 0.328 nan 8.370 nan 0.000 0.470 32 E N 0.207 120.384 120.200 -0.039 0.000 2.072 32 E HA -0.103 4.247 4.350 0.000 0.000 0.191 32 E C 2.338 178.874 176.600 -0.106 0.000 0.985 32 E CA 0.460 56.827 56.400 -0.055 0.000 0.801 32 E CB 0.173 29.842 29.700 -0.051 0.000 0.750 32 E HN 0.030 nan 8.360 nan 0.000 0.452 33 V N 1.369 121.170 119.914 -0.189 0.000 2.295 33 V HA -0.302 3.818 4.120 0.000 0.000 0.246 33 V C 2.300 178.222 176.094 -0.288 0.000 1.049 33 V CA 1.934 64.016 62.300 -0.364 0.000 1.024 33 V CB -0.743 30.600 31.823 -0.800 0.000 0.648 33 V HN 0.338 nan 8.190 nan 0.000 0.447 34 A N -0.386 122.333 122.820 -0.168 0.000 1.877 34 A HA -0.290 4.031 4.320 0.000 0.000 0.216 34 A C 2.191 179.756 177.584 -0.032 0.000 1.186 34 A CA 2.157 54.169 52.037 -0.043 0.000 0.620 34 A CB -0.588 18.442 19.000 0.051 0.000 0.822 34 A HN 0.531 nan 8.150 nan 0.000 0.443 35 Q N 0.041 119.822 119.800 -0.031 0.000 2.124 35 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 35 Q C 1.976 177.962 176.000 -0.025 0.000 0.977 35 Q CA 2.136 57.929 55.803 -0.017 0.000 0.850 35 Q CB -0.682 28.050 28.738 -0.010 0.000 0.901 35 Q HN 0.540 nan 8.270 nan 0.000 0.429 36 A N -0.529 122.263 122.820 -0.046 0.000 1.902 36 A HA -0.163 4.157 4.320 0.000 0.000 0.217 36 A C 2.330 179.893 177.584 -0.034 0.000 1.181 36 A CA 1.882 53.893 52.037 -0.043 0.000 0.623 36 A CB -0.769 18.192 19.000 -0.065 0.000 0.818 36 A HN 0.441 nan 8.150 nan 0.000 0.443 37 S N -0.114 115.558 115.700 -0.047 0.000 2.355 37 S HA -0.083 4.387 4.470 0.000 0.000 0.222 37 S C 1.821 176.422 174.600 0.002 0.000 1.031 37 S CA 1.429 59.616 58.200 -0.021 0.000 0.993 37 S CB -0.500 62.681 63.200 -0.031 0.000 0.859 37 S HN 0.529 nan 8.310 nan 0.000 0.453 38 I N 1.659 122.230 120.570 0.003 0.000 2.226 38 I HA -0.149 4.022 4.170 0.000 0.000 0.245 38 I C 2.694 178.816 176.117 0.007 0.000 1.100 38 I CA 1.255 62.562 61.300 0.012 0.000 1.374 38 I CB -0.816 37.193 38.000 0.015 0.000 1.057 38 I HN 0.377 nan 8.210 nan 0.000 0.413 39 G N 0.279 109.079 108.800 0.001 0.000 2.408 39 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 39 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 39 G C 1.849 176.749 174.900 0.000 0.000 1.150 39 G CA 0.764 45.864 45.100 -0.001 0.000 0.776 39 G HN 0.488 nan 8.290 nan 0.000 0.542 40 A N 1.124 123.945 122.820 0.002 0.000 1.930 40 A HA 0.350 4.671 4.320 0.000 0.000 0.217 40 A C 2.790 180.382 177.584 0.014 0.000 1.175 40 A CA 2.029 54.071 52.037 0.008 0.000 0.627 40 A CB -0.694 18.314 19.000 0.012 0.000 0.815 40 A HN 0.704 nan 8.150 nan 0.000 0.443 41 A N -0.093 122.737 122.820 0.016 0.000 1.933 41 A HA -0.165 4.155 4.320 0.000 0.000 0.218 41 A C 1.888 179.480 177.584 0.013 0.000 1.175 41 A CA 1.631 53.680 52.037 0.019 0.000 0.628 41 A CB -0.486 18.528 19.000 0.023 0.000 0.814 41 A HN 0.626 nan 8.150 nan 0.000 0.444 42 E N -0.443 119.763 120.200 0.010 0.000 2.274 42 E HA 0.007 4.357 4.350 0.000 0.000 0.194 42 E C 2.022 178.624 176.600 0.005 0.000 0.996 42 E CA 0.638 57.042 56.400 0.007 0.000 0.840 42 E CB -0.175 29.528 29.700 0.006 0.000 0.772 42 E HN 0.624 nan 8.360 nan 0.000 0.491 43 A N 0.095 122.918 122.820 0.004 0.000 2.119 43 A HA 0.166 4.486 4.320 0.000 0.000 0.216 43 A C 1.761 179.348 177.584 0.005 0.000 1.152 43 A CA 1.150 53.189 52.037 0.003 0.000 0.708 43 A CB 0.055 19.055 19.000 0.001 0.000 0.805 43 A HN 0.357 nan 8.150 nan 0.000 0.460 44 G N -2.764 106.041 108.800 0.008 0.000 2.370 44 G HA2 0.238 4.199 3.960 0.000 0.000 0.174 44 G HA3 0.238 4.199 3.960 0.000 0.000 0.174 44 G C 0.285 175.194 174.900 0.014 0.000 1.002 44 G CA -0.048 45.058 45.100 0.009 0.000 0.730 44 G HN 1.327 nan 8.290 nan 0.000 0.497 45 A N 0.791 123.623 122.820 0.020 0.000 2.444 45 A HA 0.755 5.075 4.320 0.000 0.000 0.273 45 A C 1.545 179.147 177.584 0.030 0.000 1.136 45 A CA 1.248 53.303 52.037 0.031 0.000 0.799 45 A CB 0.654 19.677 19.000 0.039 0.000 1.081 45 A HN 1.605 nan 8.150 nan 0.000 0.509 46 A N 3.056 125.892 122.820 0.027 0.000 2.016 46 A HA 0.361 4.681 4.320 0.000 0.000 0.217 46 A C 0.728 178.327 177.584 0.025 0.000 1.162 46 A CA 1.055 53.101 52.037 0.015 0.000 0.662 46 A CB 0.042 19.039 19.000 -0.004 0.000 0.812 46 A HN 0.816 nan 8.150 nan 0.000 0.450 47 V N 1.629 121.576 119.914 0.054 0.000 2.588 47 V HA 0.392 4.513 4.120 0.000 0.000 0.304 47 V C -1.007 175.154 176.094 0.111 0.000 1.042 47 V CA -0.621 61.730 62.300 0.084 0.000 0.877 47 V CB 1.790 33.692 31.823 0.131 0.000 0.996 47 V HN 0.253 nan 8.190 nan 0.000 0.425 48 I N 3.613 124.249 120.570 0.110 0.000 2.382 48 I HA 0.355 4.525 4.170 0.000 0.000 0.285 48 I C -0.196 176.018 176.117 0.162 0.000 1.007 48 I CA -0.351 61.020 61.300 0.120 0.000 1.142 48 I CB 1.131 39.178 38.000 0.079 0.000 1.289 48 I HN 0.772 nan 8.210 nan 0.000 0.453 49 H N 7.095 126.222 119.070 0.096 0.000 2.652 49 H HA 0.617 5.173 4.556 0.000 0.000 0.298 49 H C -1.270 174.143 175.328 0.143 0.000 1.076 49 H CA -0.298 55.824 56.048 0.123 0.000 1.360 49 H CB 0.933 30.776 29.762 0.134 0.000 1.421 49 H HN 0.503 nan 8.280 nan 0.000 0.464 50 L N 6.110 127.396 121.223 0.106 0.000 2.341 50 L HA 0.395 4.735 4.340 0.000 0.000 0.278 50 L C -0.293 176.734 176.870 0.262 0.000 1.005 50 L CA -0.653 54.305 54.840 0.197 0.000 0.818 50 L CB 1.723 43.908 42.059 0.210 0.000 1.259 50 L HN 0.732 nan 8.230 nan 0.000 0.418 51 H N 1.118 120.263 119.070 0.125 0.000 2.771 51 H HA 0.725 5.281 4.556 0.000 0.000 0.367 51 H C -0.695 174.558 175.328 -0.125 0.000 1.172 51 H CA -0.954 55.158 56.048 0.107 0.000 1.186 51 H CB 2.424 32.223 29.762 0.063 0.000 1.790 51 H HN 0.674 nan 8.280 nan 0.000 0.556 52 A N 1.806 124.497 122.820 -0.216 0.000 2.320 52 A HA 0.646 4.966 4.320 0.000 0.000 0.334 52 A C -0.249 177.223 177.584 -0.185 0.000 1.147 52 A CA -0.657 51.173 52.037 -0.345 0.000 0.820 52 A CB 1.152 19.581 19.000 -0.952 0.000 1.218 52 A HN 0.709 nan 8.150 nan 0.000 0.482 53 R N 0.557 120.962 120.500 -0.158 0.000 2.807 53 R HA 0.327 4.668 4.340 0.000 0.000 0.276 53 R C -1.363 174.840 176.300 -0.162 0.000 0.979 53 R CA -0.946 55.051 56.100 -0.172 0.000 0.928 53 R CB 1.696 31.904 30.300 -0.153 0.000 1.191 53 R HN 0.817 nan 8.270 nan 0.000 0.471 54 D N 2.623 122.898 120.400 -0.209 0.000 2.417 54 D HA 0.046 4.686 4.640 0.000 0.000 0.250 54 D C -1.593 174.626 176.300 -0.136 0.000 1.166 54 D CA -1.733 52.160 54.000 -0.179 0.000 0.881 54 D CB 1.406 42.060 40.800 -0.243 0.000 1.164 54 D HN 0.160 nan 8.370 nan 0.000 0.467 55 P HA -0.016 nan 4.420 nan 0.000 0.226 55 P C 1.116 178.388 177.300 -0.047 0.000 1.153 55 P CA 0.773 63.839 63.100 -0.056 0.000 0.777 55 P CB 0.368 32.048 31.700 -0.032 0.000 0.794 56 R N 0.230 120.694 120.500 -0.059 0.000 2.075 56 R HA -0.066 4.274 4.340 0.000 0.000 0.226 56 R C 1.155 177.424 176.300 -0.052 0.000 1.114 56 R CA 1.823 57.904 56.100 -0.032 0.000 0.972 56 R CB -0.349 29.933 30.300 -0.029 0.000 0.869 56 R HN 0.322 nan 8.270 nan 0.000 0.437 57 D N -3.070 117.236 120.400 -0.157 0.000 2.525 57 D HA 0.130 4.770 4.640 0.000 0.000 0.231 57 D C 0.894 177.080 176.300 -0.190 0.000 1.216 57 D CA 0.511 54.278 54.000 -0.387 0.000 0.813 57 D CB 0.728 41.339 40.800 -0.316 0.000 1.108 57 D HN 0.199 nan 8.370 nan 0.000 0.524 58 G N 1.525 110.240 108.800 -0.142 0.000 2.159 58 G HA2 -0.335 3.625 3.960 0.000 0.000 0.256 58 G HA3 -0.335 3.625 3.960 0.000 0.000 0.256 58 G C 0.291 175.030 174.900 -0.268 0.000 0.977 58 G CA 0.140 45.203 45.100 -0.062 0.000 0.652 58 G HN 0.756 nan 8.290 nan 0.000 0.531 59 R N 0.222 120.232 120.500 -0.816 0.000 2.594 59 R HA 0.514 4.854 4.340 0.000 0.000 0.272 59 R C -2.558 173.288 176.300 -0.756 0.000 1.074 59 R CA -1.360 53.804 56.100 -1.560 0.000 1.105 59 R CB 0.252 29.384 30.300 -1.948 0.000 1.008 59 R HN 0.099 nan 8.270 nan 0.000 0.472 60 P HA -0.018 nan 4.420 nan 0.000 0.266 60 P C -0.801 176.354 177.300 -0.242 0.000 1.195 60 P CA 0.254 63.169 63.100 -0.309 0.000 0.768 60 P CB 0.950 32.525 31.700 -0.208 0.000 0.838 61 T N 1.908 116.380 114.554 -0.137 0.000 3.032 61 T HA 0.181 4.531 4.350 0.000 0.000 0.312 61 T C -0.184 174.528 174.700 0.020 0.000 1.078 61 T CA -0.499 61.550 62.100 -0.086 0.000 1.028 61 T CB 0.695 69.491 68.868 -0.120 0.000 1.091 61 T HN 0.128 nan 8.240 nan 0.000 0.457 62 Q N 2.291 122.139 119.800 0.080 0.000 2.204 62 Q HA 0.155 4.496 4.340 0.000 0.000 0.209 62 Q C -0.145 175.978 176.000 0.206 0.000 0.861 62 Q CA -0.181 55.744 55.803 0.204 0.000 0.971 62 Q CB 0.381 29.197 28.738 0.130 0.000 1.095 62 Q HN 0.696 nan 8.270 nan 0.000 0.486 63 D N 1.353 121.837 120.400 0.140 0.000 2.371 63 D HA 0.031 4.671 4.640 0.000 0.000 0.256 63 D C -1.719 174.711 176.300 0.217 0.000 1.193 63 D CA -1.796 52.265 54.000 0.101 0.000 0.881 63 D CB 1.602 42.419 40.800 0.028 0.000 1.143 63 D HN -0.060 nan 8.370 nan 0.000 0.473 64 P HA -0.116 nan 4.420 nan 0.000 0.218 64 P C 0.970 178.421 177.300 0.252 0.000 1.148 64 P CA 1.383 64.608 63.100 0.208 0.000 0.822 64 P CB 0.115 31.709 31.700 -0.177 0.000 0.784 65 A N 0.274 123.139 122.820 0.074 0.000 1.978 65 A HA -0.159 4.161 4.320 0.000 0.000 0.220 65 A C 2.277 179.875 177.584 0.023 0.000 1.170 65 A CA 2.002 54.059 52.037 0.033 0.000 0.636 65 A CB -1.538 17.453 19.000 -0.015 0.000 0.810 65 A HN 0.230 nan 8.150 nan 0.000 0.448 66 A N -1.852 120.984 122.820 0.025 0.000 2.121 66 A HA 0.150 4.470 4.320 0.000 0.000 0.218 66 A C 1.631 179.005 177.584 -0.350 0.000 1.154 66 A CA 1.129 53.095 52.037 -0.118 0.000 0.679 66 A CB -0.565 18.343 19.000 -0.152 0.000 0.795 66 A HN 0.492 nan 8.150 nan 0.000 0.458 67 F N -1.054 118.660 119.950 -0.393 0.000 2.746 67 F HA 0.289 4.817 4.527 0.000 0.000 0.297 67 F C 2.425 177.667 175.800 -0.931 0.000 1.113 67 F CA 0.213 57.581 58.000 -1.054 0.000 1.367 67 F CB -0.135 38.377 39.000 -0.814 0.000 1.111 67 F HN 0.205 nan 8.300 nan 0.000 0.590 68 A N 0.337 123.041 122.820 -0.193 0.000 1.986 68 A HA -0.221 4.099 4.320 0.000 0.000 0.220 68 A C 2.069 179.580 177.584 -0.122 0.000 1.171 68 A CA 2.120 54.124 52.037 -0.054 0.000 0.640 68 A CB -0.504 18.535 19.000 0.064 0.000 0.811 68 A HN 0.448 nan 8.150 nan 0.000 0.451 69 E N -1.101 118.998 120.200 -0.169 0.000 2.057 69 E HA -0.013 4.337 4.350 0.000 0.000 0.190 69 E C 1.775 178.350 176.600 -0.043 0.000 0.969 69 E CA 1.035 57.394 56.400 -0.068 0.000 0.812 69 E CB -0.322 29.373 29.700 -0.008 0.000 0.777 69 E HN 0.829 nan 8.360 nan 0.000 0.455 70 F N 1.120 121.033 119.950 -0.061 0.000 2.234 70 F HA -0.032 4.495 4.527 0.000 0.000 0.299 70 F C 1.805 177.543 175.800 -0.104 0.000 1.087 70 F CA 0.687 58.642 58.000 -0.074 0.000 1.340 70 F CB -0.692 38.255 39.000 -0.088 0.000 1.031 70 F HN -0.114 nan 8.300 nan 0.000 0.500 71 L N 1.038 122.087 121.223 -0.291 0.000 1.955 71 L HA -0.128 4.213 4.340 0.000 0.000 0.213 71 L C 0.056 176.895 176.870 -0.053 0.000 1.072 71 L CA 1.801 56.419 54.840 -0.371 0.000 0.755 71 L CB -2.219 39.188 42.059 -1.088 0.000 0.888 71 L HN 0.105 nan 8.230 nan 0.000 0.432 72 P HA -0.198 nan 4.420 nan 0.000 0.218 72 P C 1.372 178.746 177.300 0.122 0.000 1.148 72 P CA 1.451 64.653 63.100 0.170 0.000 0.822 72 P CB -0.167 31.613 31.700 0.134 0.000 0.784 73 R N -0.008 120.548 120.500 0.093 0.000 2.092 73 R HA -0.038 4.302 4.340 0.000 0.000 0.231 73 R C 2.353 178.707 176.300 0.091 0.000 1.119 73 R CA 1.084 57.236 56.100 0.086 0.000 0.970 73 R CB -0.758 29.591 30.300 0.083 0.000 0.864 73 R HN 0.110 nan 8.270 nan 0.000 0.440 74 I N 0.783 121.420 120.570 0.112 0.000 2.202 74 I HA -0.252 3.919 4.170 0.000 0.000 0.242 74 I C 2.546 178.729 176.117 0.110 0.000 1.091 74 I CA 1.310 62.672 61.300 0.103 0.000 1.368 74 I CB -0.291 37.778 38.000 0.116 0.000 1.058 74 I HN 0.211 nan 8.210 nan 0.000 0.410 75 K N 0.778 121.273 120.400 0.159 0.000 2.152 75 K HA -0.164 4.157 4.320 0.000 0.000 0.206 75 K C 2.059 178.712 176.600 0.088 0.000 1.048 75 K CA 1.701 58.084 56.287 0.160 0.000 0.933 75 K CB 0.042 32.695 32.500 0.255 0.000 0.721 75 K HN 0.202 nan 8.250 nan 0.000 0.447 76 S N 0.755 116.503 115.700 0.080 0.000 2.461 76 S HA 0.045 4.515 4.470 0.000 0.000 0.228 76 S C 1.104 175.728 174.600 0.041 0.000 1.005 76 S CA 0.495 58.726 58.200 0.052 0.000 0.942 76 S CB 0.029 63.259 63.200 0.051 0.000 0.776 76 S HN 0.382 nan 8.310 nan 0.000 0.514 77 N N 0.505 119.232 118.700 0.046 0.000 2.220 77 N HA 0.101 4.842 4.740 0.000 0.000 0.195 77 N C 0.067 175.596 175.510 0.031 0.000 1.123 77 N CA 0.318 53.389 53.050 0.035 0.000 0.874 77 N CB 1.244 39.752 38.487 0.035 0.000 0.995 77 N HN 0.267 nan 8.380 nan 0.000 0.498 78 T N -0.686 113.891 114.554 0.038 0.000 2.885 78 T HA 0.180 4.530 4.350 0.000 0.000 0.322 78 T C -1.284 173.436 174.700 0.034 0.000 1.387 78 T CA -0.448 61.671 62.100 0.032 0.000 1.041 78 T CB 1.522 70.410 68.868 0.034 0.000 1.287 78 T HN -0.268 nan 8.240 nan 0.000 0.491 79 D N 1.794 122.207 120.400 0.022 0.000 2.328 79 D HA 0.372 5.012 4.640 0.000 0.000 0.221 79 D C 0.966 177.276 176.300 0.018 0.000 1.072 79 D CA 0.121 54.130 54.000 0.015 0.000 0.850 79 D CB 0.208 41.009 40.800 0.002 0.000 0.922 79 D HN 0.760 nan 8.370 nan 0.000 0.516 80 A N 0.267 123.104 122.820 0.028 0.000 2.483 80 A HA 0.185 4.505 4.320 0.000 0.000 0.238 80 A C 0.503 178.112 177.584 0.041 0.000 1.070 80 A CA -0.186 51.870 52.037 0.031 0.000 0.770 80 A CB 0.501 19.525 19.000 0.039 0.000 1.008 80 A HN 0.020 nan 8.150 nan 0.000 0.497 81 V N 3.703 123.636 119.914 0.031 0.000 2.508 81 V HA 0.080 4.200 4.120 0.000 0.000 0.281 81 V C 0.463 176.597 176.094 0.067 0.000 1.041 81 V CA 0.264 62.584 62.300 0.035 0.000 1.016 81 V CB 0.356 32.179 31.823 0.000 0.000 0.984 81 V HN 0.613 nan 8.190 nan 0.000 0.478 82 I N 5.224 125.853 120.570 0.099 0.000 2.416 82 I HA 0.223 4.393 4.170 0.000 0.000 0.288 82 I C 0.324 176.480 176.117 0.064 0.000 1.051 82 I CA 0.160 61.524 61.300 0.107 0.000 1.375 82 I CB 0.690 38.799 38.000 0.181 0.000 1.407 82 I HN 0.597 nan 8.210 nan 0.000 0.516 83 N N 8.448 127.167 118.700 0.033 0.000 2.483 83 N HA 0.411 5.151 4.740 0.000 0.000 0.267 83 N C -1.315 174.120 175.510 -0.126 0.000 0.998 83 N CA -0.439 52.597 53.050 -0.023 0.000 0.918 83 N CB 0.978 39.491 38.487 0.044 0.000 1.215 83 N HN 0.447 nan 8.380 nan 0.000 0.500 84 L N 1.416 122.555 121.223 -0.140 0.000 2.325 84 L HA 0.406 4.746 4.340 0.000 0.000 0.279 84 L C 1.135 177.862 176.870 -0.240 0.000 1.054 84 L CA -0.806 53.923 54.840 -0.185 0.000 0.804 84 L CB 1.515 43.440 42.059 -0.224 0.000 1.200 84 L HN 0.393 nan 8.230 nan 0.000 0.436 85 T N 0.009 114.379 114.554 -0.308 0.000 2.919 85 T HA 0.135 4.485 4.350 0.000 0.000 0.302 85 T C 0.950 175.565 174.700 -0.142 0.000 1.031 85 T CA -0.007 61.911 62.100 -0.303 0.000 1.127 85 T CB 0.587 69.055 68.868 -0.666 0.000 0.952 85 T HN 0.851 nan 8.240 nan 0.000 0.540 86 T N 1.054 115.581 114.554 -0.045 0.000 3.085 86 T HA 0.364 4.714 4.350 0.000 0.000 0.264 86 T C 1.444 176.163 174.700 0.031 0.000 1.019 86 T CA 0.216 62.322 62.100 0.010 0.000 0.910 86 T CB 0.312 69.213 68.868 0.055 0.000 1.059 86 T HN 0.584 nan 8.240 nan 0.000 0.542 87 G N 1.087 109.906 108.800 0.031 0.000 2.726 87 G HA2 0.528 4.488 3.960 0.000 0.000 0.221 87 G HA3 0.528 4.488 3.960 0.000 0.000 0.221 87 G C 1.056 175.989 174.900 0.055 0.000 1.327 87 G CA 0.324 45.460 45.100 0.059 0.000 0.884 87 G HN 1.049 nan 8.290 nan 0.000 0.581 88 G N -0.722 108.132 108.800 0.090 0.000 2.554 88 G HA2 -0.155 3.806 3.960 0.000 0.000 0.253 88 G HA3 -0.155 3.806 3.960 0.000 0.000 0.253 88 G C 0.345 175.358 174.900 0.188 0.000 1.172 88 G CA 0.541 45.746 45.100 0.176 0.000 0.950 88 G HN 1.320 nan 8.290 nan 0.000 0.557 89 S N 1.909 117.676 115.700 0.111 0.000 2.480 89 S HA 0.624 5.094 4.470 0.000 0.000 0.286 89 S C -0.752 173.881 174.600 0.055 0.000 1.180 89 S CA -0.395 57.862 58.200 0.095 0.000 1.075 89 S CB 1.498 64.763 63.200 0.109 0.000 0.996 89 S HN 0.413 nan 8.310 nan 0.000 0.487 90 P HA -0.046 nan 4.420 nan 0.000 0.223 90 P C 0.193 177.461 177.300 -0.053 0.000 1.144 90 P CA 0.938 63.968 63.100 -0.116 0.000 0.783 90 P CB -0.040 31.473 31.700 -0.310 0.000 0.771 94 V N 1.456 121.362 119.914 -0.012 0.000 3.698 94 V HA 0.611 4.731 4.120 0.000 0.000 0.280 94 V C 2.509 178.596 176.094 -0.011 0.000 0.995 94 V CA 1.267 63.561 62.300 -0.010 0.000 1.000 94 V CB -0.274 31.527 31.823 -0.037 0.000 1.248 94 V HN 1.782 nan 8.190 nan 0.000 0.429 95 E N -1.124 119.080 120.200 0.006 0.000 4.947 95 E HA -0.446 3.904 4.350 0.000 0.000 0.186 95 E C 1.705 178.336 176.600 0.052 0.000 1.005 95 E CA 3.528 59.953 56.400 0.042 0.000 1.475 95 E CB -2.114 27.535 29.700 -0.086 0.000 1.754 95 E HN 1.241 nan 8.360 nan 0.000 0.341 96 E N -0.121 120.091 120.200 0.020 0.000 2.072 96 E HA 0.052 4.402 4.350 0.000 0.000 0.190 96 E C 2.173 178.792 176.600 0.032 0.000 0.982 96 E CA 1.361 57.773 56.400 0.019 0.000 0.803 96 E CB -0.452 29.253 29.700 0.008 0.000 0.755 96 E HN 0.762 nan 8.360 nan 0.000 0.453 97 R N -0.607 119.915 120.500 0.036 0.000 2.159 97 R HA 0.097 4.437 4.340 0.000 0.000 0.237 97 R C 2.292 178.620 176.300 0.046 0.000 1.131 97 R CA 1.148 57.274 56.100 0.043 0.000 0.982 97 R CB -0.277 30.049 30.300 0.042 0.000 0.868 97 R HN 0.359 nan 8.270 nan 0.000 0.453 98 L N -0.030 121.233 121.223 0.066 0.000 2.599 98 L HA 0.016 4.356 4.340 0.000 0.000 0.230 98 L C 1.982 178.875 176.870 0.038 0.000 1.141 98 L CA 0.320 55.203 54.840 0.071 0.000 0.877 98 L CB -0.114 42.032 42.059 0.144 0.000 1.009 98 L HN 0.162 nan 8.230 nan 0.000 0.447 99 R N 0.545 121.059 120.500 0.023 0.000 2.080 99 R HA -0.173 4.167 4.340 0.000 0.000 0.236 99 R C -0.359 175.918 176.300 -0.038 0.000 1.137 99 R CA 1.615 57.712 56.100 -0.004 0.000 0.943 99 R CB -1.459 28.834 30.300 -0.013 0.000 0.846 99 R HN 0.294 nan 8.270 nan 0.000 0.431 100 P HA -0.164 nan 4.420 nan 0.000 0.215 100 P C 0.911 178.181 177.300 -0.051 0.000 1.157 100 P CA 1.884 64.894 63.100 -0.152 0.000 0.868 100 P CB -0.019 31.362 31.700 -0.532 0.000 0.788 101 A N -0.632 122.147 122.820 -0.068 0.000 1.930 101 A HA -0.157 4.163 4.320 0.000 0.000 0.217 101 A C 2.213 179.790 177.584 -0.012 0.000 1.175 101 A CA 2.396 54.414 52.037 -0.031 0.000 0.627 101 A CB -1.931 17.055 19.000 -0.023 0.000 0.815 101 A HN 0.341 nan 8.150 nan 0.000 0.443 102 T N -3.161 111.387 114.554 -0.009 0.000 2.904 102 T HA -0.143 4.208 4.350 0.000 0.000 0.267 102 T C 1.831 176.504 174.700 -0.044 0.000 1.059 102 T CA 1.658 63.747 62.100 -0.019 0.000 1.137 102 T CB -0.493 68.378 68.868 0.005 0.000 0.879 102 T HN 0.637 nan 8.240 nan 0.000 0.467 103 H N 0.688 119.659 119.070 -0.164 0.000 2.307 103 H HA 0.182 4.738 4.556 0.000 0.000 0.303 103 H C 0.318 175.478 175.328 -0.280 0.000 1.073 103 H CA 0.825 56.699 56.048 -0.289 0.000 1.338 103 H CB -0.442 29.012 29.762 -0.514 0.000 1.389 103 H HN 0.394 nan 8.280 nan 0.000 0.503 107 E N -0.412 119.775 120.200 -0.022 0.000 2.110 107 E HA 0.021 4.371 4.350 0.000 0.000 0.193 107 E C 0.305 176.833 176.600 -0.121 0.000 0.988 107 E CA 0.935 57.290 56.400 -0.076 0.000 0.804 107 E CB 0.111 29.779 29.700 -0.054 0.000 0.745 107 E HN 0.214 nan 8.360 nan 0.000 0.458 108 L N -0.408 120.759 121.223 -0.094 0.000 2.401 108 L HA 0.601 4.941 4.340 0.000 0.000 0.266 108 L C -1.025 175.772 176.870 -0.120 0.000 0.991 108 L CA -0.866 53.903 54.840 -0.118 0.000 0.818 108 L CB 2.127 44.174 42.059 -0.021 0.000 1.321 108 L HN -0.090 nan 8.230 nan 0.000 0.413 109 A N 1.239 123.961 122.820 -0.164 0.000 2.475 109 A HA 0.763 5.083 4.320 0.000 0.000 0.301 109 A C -0.477 177.127 177.584 0.033 0.000 1.059 109 A CA -0.508 51.482 52.037 -0.078 0.000 0.710 109 A CB 1.906 20.878 19.000 -0.047 0.000 1.288 109 A HN 0.648 nan 8.150 nan 0.000 0.408 110 S N 0.528 116.240 115.700 0.021 0.000 2.610 110 S HA 0.695 5.165 4.470 0.000 0.000 0.273 110 S C -0.613 174.062 174.600 0.125 0.000 1.274 110 S CA -0.382 57.876 58.200 0.096 0.000 1.023 110 S CB 1.184 64.481 63.200 0.163 0.000 0.962 110 S HN 1.620 nan 8.310 nan 0.000 0.523 111 L N 2.909 124.191 121.223 0.098 0.000 2.504 111 L HA 0.486 4.826 4.340 0.000 0.000 0.265 111 L C -0.443 176.496 176.870 0.115 0.000 0.975 111 L CA -0.347 54.519 54.840 0.043 0.000 0.864 111 L CB 1.392 43.353 42.059 -0.164 0.000 1.212 111 L HN 0.946 nan 8.230 nan 0.000 0.416 118 F N 0.614 120.540 119.950 -0.039 0.000 2.430 118 F HA 0.484 5.011 4.527 0.000 0.000 0.362 118 F C 0.958 176.754 175.800 -0.006 0.000 1.103 118 F CA -0.598 57.377 58.000 -0.043 0.000 1.045 118 F CB 1.772 40.743 39.000 -0.048 0.000 1.276 118 F HN 0.567 nan 8.300 nan 0.000 0.444 119 G N 5.173 114.015 108.800 0.069 0.000 2.663 119 G HA2 0.411 4.372 3.960 0.000 0.000 0.320 119 G HA3 0.411 4.372 3.960 0.000 0.000 0.320 119 G C 0.494 175.292 174.900 -0.170 0.000 0.937 119 G CA -0.270 44.793 45.100 -0.062 0.000 1.332 119 G HN 0.747 nan 8.290 nan 0.000 0.461 120 L N 2.212 123.410 121.223 -0.041 0.000 2.556 120 L HA 0.066 4.407 4.340 0.000 0.000 0.226 120 L C 2.285 179.152 176.870 -0.005 0.000 1.089 120 L CA -0.054 54.789 54.840 0.006 0.000 0.864 120 L CB -0.368 41.723 42.059 0.054 0.000 1.067 120 L HN 0.727 nan 8.230 nan 0.000 0.477 121 Y N -0.013 120.341 120.300 0.090 0.000 2.241 121 Y HA 0.046 4.596 4.550 0.000 0.000 0.286 121 Y C -1.203 174.770 175.900 0.122 0.000 1.166 121 Y CA -0.784 57.371 58.100 0.092 0.000 1.203 121 Y CB -2.784 35.716 38.460 0.066 0.000 0.977 121 Y HN 0.144 nan 8.280 nan 0.000 0.529 125 E N 0.560 120.863 120.200 0.172 0.000 2.318 125 E HA 0.004 4.355 4.350 0.000 0.000 0.193 125 E C 1.888 178.490 176.600 0.003 0.000 0.998 125 E CA 0.459 56.910 56.400 0.086 0.000 0.859 125 E CB 0.454 30.199 29.700 0.075 0.000 0.812 125 E HN 0.275 nan 8.360 nan 0.000 0.492 126 R N 0.128 120.598 120.500 -0.050 0.000 2.146 126 R HA 0.086 4.426 4.340 0.000 0.000 0.206 126 R C -0.262 175.729 176.300 -0.515 0.000 1.049 126 R CA 0.319 56.217 56.100 -0.337 0.000 1.029 126 R CB 0.412 30.390 30.300 -0.536 0.000 0.949 126 R HN -0.066 nan 8.270 nan 0.000 0.471 127 F N 0.558 120.530 119.950 0.036 0.000 2.375 127 F HA 0.390 4.917 4.527 0.000 0.000 0.361 127 F C 0.966 176.638 175.800 -0.213 0.000 1.117 127 F CA -0.431 57.490 58.000 -0.133 0.000 1.037 127 F CB 1.879 40.810 39.000 -0.115 0.000 1.192 127 F HN -0.057 nan 8.300 nan 0.000 0.452 128 K N 1.082 121.393 120.400 -0.148 0.000 2.335 128 K HA 0.475 4.795 4.320 0.000 0.000 0.195 128 K C 0.585 177.052 176.600 -0.222 0.000 1.058 128 K CA 1.147 57.376 56.287 -0.096 0.000 0.988 128 K CB -0.430 32.044 32.500 -0.044 0.000 0.880 128 K HN 0.655 nan 8.250 nan 0.000 0.513 129 E N 0.101 120.042 120.200 -0.432 0.000 2.171 129 E HA 0.717 5.067 4.350 0.000 0.000 0.271 129 E C -1.123 175.092 176.600 -0.642 0.000 0.916 129 E CA -0.950 55.240 56.400 -0.349 0.000 0.774 129 E CB 0.801 30.389 29.700 -0.187 0.000 1.128 129 E HN 0.348 nan 8.360 nan 0.000 0.403 130 F N 0.289 120.206 119.950 -0.056 0.000 2.565 130 F HA 0.602 5.130 4.527 0.000 0.000 0.313 130 F C 1.368 177.075 175.800 -0.154 0.000 1.091 130 F CA -0.464 57.466 58.000 -0.116 0.000 0.915 130 F CB 2.545 41.448 39.000 -0.161 0.000 1.208 130 F HN 0.606 nan 8.300 nan 0.000 0.453 131 A N 1.011 123.811 122.820 -0.033 0.000 2.014 131 A HA 0.020 4.340 4.320 0.000 0.000 0.218 131 A C 0.448 177.779 177.584 -0.422 0.000 1.163 131 A CA 1.064 52.956 52.037 -0.243 0.000 0.652 131 A CB -0.474 18.332 19.000 -0.323 0.000 0.808 131 A HN 0.678 nan 8.150 nan 0.000 0.449 132 H N -2.462 116.553 119.070 -0.092 0.000 2.572 132 H HA 0.366 4.922 4.556 0.000 0.000 0.359 132 H C 1.312 176.497 175.328 -0.238 0.000 1.134 132 H CA -0.133 55.832 56.048 -0.138 0.000 1.187 132 H CB 1.603 31.262 29.762 -0.171 0.000 1.597 132 H HN 0.145 nan 8.280 nan 0.000 0.524 133 G N 1.788 110.604 108.800 0.028 0.000 2.432 133 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 133 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 133 G C 1.429 176.304 174.900 -0.043 0.000 1.135 133 G CA 0.402 45.502 45.100 0.001 0.000 0.767 133 G HN 0.841 nan 8.290 nan 0.000 0.550 134 W N 1.369 122.670 121.300 0.002 0.000 2.374 134 W HA 0.013 4.673 4.660 0.000 0.000 0.288 134 W C 1.589 178.042 176.519 -0.110 0.000 1.218 134 W CA 0.954 58.266 57.345 -0.056 0.000 1.245 134 W CB -0.610 28.799 29.460 -0.084 0.000 1.126 134 W HN 0.363 nan 8.180 nan 0.000 0.545 135 E N 1.106 120.625 120.200 -1.135 0.000 2.038 135 E HA -0.268 4.082 4.350 0.000 0.000 0.195 135 E C 2.332 178.444 176.600 -0.813 0.000 1.000 135 E CA 1.977 57.611 56.400 -1.277 0.000 0.803 135 E CB -0.577 28.338 29.700 -1.307 0.000 0.750 135 E HN 0.217 nan 8.360 nan 0.000 0.448 136 R N 1.264 121.255 120.500 -0.848 0.000 2.105 136 R HA -0.227 4.113 4.340 0.000 0.000 0.239 136 R C 2.229 178.411 176.300 -0.197 0.000 1.135 136 R CA 1.909 57.663 56.100 -0.577 0.000 0.967 136 R CB -0.067 30.050 30.300 -0.306 0.000 0.861 136 R HN 0.159 nan 8.270 nan 0.000 0.442 137 E N -0.720 119.426 120.200 -0.091 0.000 2.072 137 E HA -0.265 4.085 4.350 0.000 0.000 0.191 137 E C 1.853 178.525 176.600 0.120 0.000 0.985 137 E CA 1.504 57.929 56.400 0.041 0.000 0.801 137 E CB -0.195 29.555 29.700 0.083 0.000 0.750 137 E HN 0.581 nan 8.360 nan 0.000 0.452 138 H N 0.247 119.320 119.070 0.006 0.000 2.353 138 H HA -0.132 4.424 4.556 0.000 0.000 0.298 138 H C 1.835 177.238 175.328 0.125 0.000 1.103 138 H CA 2.226 58.254 56.048 -0.033 0.000 1.293 138 H CB -0.156 29.647 29.762 0.068 0.000 1.372 138 H HN 0.207 nan 8.280 nan 0.000 0.501 139 L N -0.164 121.051 121.223 -0.013 0.000 2.072 139 L HA -0.059 4.281 4.340 0.000 0.000 0.205 139 L C 2.565 179.501 176.870 0.110 0.000 1.079 139 L CA 1.433 56.271 54.840 -0.003 0.000 0.752 139 L CB -0.404 41.672 42.059 0.029 0.000 0.906 139 L HN 0.397 nan 8.230 nan 0.000 0.436 140 E N -0.084 120.174 120.200 0.097 0.000 2.051 140 E HA -0.172 4.178 4.350 0.000 0.000 0.192 140 E C 2.227 178.881 176.600 0.090 0.000 0.991 140 E CA 0.741 57.202 56.400 0.102 0.000 0.799 140 E CB 0.015 29.750 29.700 0.058 0.000 0.748 140 E HN 0.250 nan 8.360 nan 0.000 0.449 141 R N 0.694 121.268 120.500 0.123 0.000 2.241 141 R HA -0.060 4.280 4.340 0.000 0.000 0.224 141 R C 2.379 178.690 176.300 0.018 0.000 1.101 141 R CA 1.072 57.235 56.100 0.105 0.000 0.995 141 R CB -0.723 29.705 30.300 0.213 0.000 0.870 141 R HN 0.233 nan 8.270 nan 0.000 0.463 142 S N 0.187 115.931 115.700 0.073 0.000 2.447 142 S HA -0.128 4.342 4.470 0.000 0.000 0.233 142 S C 2.006 176.686 174.600 0.134 0.000 1.006 142 S CA 0.669 58.900 58.200 0.052 0.000 0.957 142 S CB -0.161 63.118 63.200 0.132 0.000 0.773 142 S HN 0.264 nan 8.310 nan 0.000 0.507 143 R N 2.059 122.633 120.500 0.123 0.000 2.096 143 R HA -0.146 4.194 4.340 0.000 0.000 0.235 143 R C 0.701 176.976 176.300 -0.041 0.000 1.127 143 R CA 1.962 58.032 56.100 -0.050 0.000 0.968 143 R CB -0.361 29.699 30.300 -0.400 0.000 0.861 143 R HN 0.782 nan 8.270 nan 0.000 0.440 144 D N -1.189 119.185 120.400 -0.043 0.000 2.424 144 D HA 0.150 4.791 4.640 0.000 0.000 0.220 144 D C -0.121 176.153 176.300 -0.043 0.000 1.150 144 D CA -0.128 53.847 54.000 -0.042 0.000 0.831 144 D CB 0.306 41.079 40.800 -0.044 0.000 0.981 144 D HN 0.075 nan 8.370 nan 0.000 0.500 145 L N 0.366 121.557 121.223 -0.053 0.000 2.342 145 L HA 0.614 4.954 4.340 0.000 0.000 0.271 145 L C -0.594 176.258 176.870 -0.030 0.000 1.008 145 L CA -1.510 53.281 54.840 -0.081 0.000 0.818 145 L CB 2.476 44.408 42.059 -0.210 0.000 1.296 145 L HN -0.127 nan 8.230 nan 0.000 0.427 146 V N 1.334 121.233 119.914 -0.024 0.000 2.483 146 V HA 0.432 4.552 4.120 0.000 0.000 0.295 146 V C 0.318 176.423 176.094 0.017 0.000 1.035 146 V CA -0.554 61.753 62.300 0.013 0.000 0.896 146 V CB 1.356 33.182 31.823 0.005 0.000 0.986 146 V HN 0.564 nan 8.190 nan 0.000 0.447 147 F N 3.299 123.302 119.950 0.088 0.000 2.439 147 F HA 0.491 5.018 4.527 0.000 0.000 0.356 147 F C 0.362 176.196 175.800 0.056 0.000 1.161 147 F CA -0.687 57.365 58.000 0.086 0.000 1.151 147 F CB -0.166 39.002 39.000 0.281 0.000 1.222 147 F HN 0.703 nan 8.300 nan 0.000 0.558 148 K N 3.268 123.677 120.400 0.015 0.000 2.276 148 K HA 0.371 4.691 4.320 0.000 0.000 0.285 148 K C -0.934 175.661 176.600 -0.008 0.000 1.062 148 K CA -0.200 56.086 56.287 -0.002 0.000 0.918 148 K CB 0.274 32.768 32.500 -0.009 0.000 1.055 148 K HN 0.698 nan 8.250 nan 0.000 0.477 149 N N 2.950 121.631 118.700 -0.033 0.000 2.722 149 N HA 0.051 4.792 4.740 0.000 0.000 0.242 149 N C -1.200 174.248 175.510 -0.104 0.000 1.398 149 N CA -0.288 52.733 53.050 -0.048 0.000 0.755 149 N CB 1.207 39.667 38.487 -0.044 0.000 1.268 149 N HN 0.712 nan 8.380 nan 0.000 0.522 150 T N -1.743 112.773 114.554 -0.064 0.000 2.766 150 T HA 0.183 4.533 4.350 0.000 0.000 0.295 150 T C 1.493 176.198 174.700 0.009 0.000 1.024 150 T CA -0.165 61.891 62.100 -0.074 0.000 1.018 150 T CB 0.372 69.253 68.868 0.021 0.000 1.002 150 T HN 0.095 nan 8.240 nan 0.000 0.532 151 F N 0.765 120.795 119.950 0.133 0.000 2.216 151 F HA 0.070 4.597 4.527 0.000 0.000 0.300 151 F C 2.836 178.813 175.800 0.296 0.000 1.085 151 F CA 1.246 59.405 58.000 0.266 0.000 1.326 151 F CB -1.213 37.867 39.000 0.134 0.000 1.027 151 F HN 0.774 nan 8.300 nan 0.000 0.497 152 A N -0.138 122.890 122.820 0.346 0.000 1.898 152 A HA -0.154 4.166 4.320 0.000 0.000 0.216 152 A C 2.037 179.742 177.584 0.202 0.000 1.181 152 A CA 1.859 54.042 52.037 0.243 0.000 0.620 152 A CB -0.737 18.354 19.000 0.151 0.000 0.819 152 A HN 0.242 nan 8.150 nan 0.000 0.442 153 D N 0.199 120.682 120.400 0.137 0.000 2.097 153 D HA -0.118 4.522 4.640 0.000 0.000 0.195 153 D C 1.881 178.247 176.300 0.109 0.000 0.989 153 D CA 1.231 55.295 54.000 0.107 0.000 0.827 153 D CB -0.381 40.444 40.800 0.043 0.000 0.966 153 D HN 0.519 nan 8.370 nan 0.000 0.456 154 I N 0.980 121.578 120.570 0.047 0.000 2.179 154 I HA -0.237 3.934 4.170 0.000 0.000 0.242 154 I C 2.502 178.472 176.117 -0.245 0.000 1.088 154 I CA 1.068 62.282 61.300 -0.144 0.000 1.357 154 I CB -0.245 37.623 38.000 -0.221 0.000 1.051 154 I HN 0.009 nan 8.210 nan 0.000 0.409 155 E N 0.890 121.057 120.200 -0.055 0.000 2.085 155 E HA -0.291 4.059 4.350 0.000 0.000 0.194 155 E C 2.180 178.811 176.600 0.051 0.000 0.994 155 E CA 1.538 57.955 56.400 0.029 0.000 0.801 155 E CB -0.134 29.747 29.700 0.303 0.000 0.743 155 E HN 0.418 nan 8.360 nan 0.000 0.453 156 F N 0.979 120.923 119.950 -0.010 0.000 2.113 156 F HA -0.115 4.412 4.527 0.000 0.000 0.297 156 F C 1.950 177.742 175.800 -0.012 0.000 1.103 156 F CA 1.458 59.460 58.000 0.004 0.000 1.248 156 F CB -0.157 38.852 39.000 0.016 0.000 0.999 156 F HN -0.003 nan 8.300 nan 0.000 0.475 157 I N -0.035 120.545 120.570 0.017 0.000 2.179 157 I HA -0.340 3.830 4.170 0.000 0.000 0.242 157 I C 2.404 178.443 176.117 -0.131 0.000 1.088 157 I CA 1.320 62.578 61.300 -0.070 0.000 1.357 157 I CB -0.659 37.308 38.000 -0.055 0.000 1.051 157 I HN 0.167 nan 8.210 nan 0.000 0.409 158 L N 0.400 121.471 121.223 -0.253 0.000 2.042 158 L HA -0.281 4.059 4.340 0.000 0.000 0.210 158 L C 2.872 179.757 176.870 0.024 0.000 1.076 158 L CA 1.577 56.301 54.840 -0.194 0.000 0.749 158 L CB -0.601 41.306 42.059 -0.253 0.000 0.893 158 L HN 0.156 nan 8.230 nan 0.000 0.432 159 K N -0.673 119.685 120.400 -0.071 0.000 2.031 159 K HA -0.116 4.204 4.320 0.000 0.000 0.205 159 K C 2.093 178.621 176.600 -0.119 0.000 1.049 159 K CA 1.803 58.046 56.287 -0.073 0.000 0.939 159 K CB -0.583 31.858 32.500 -0.099 0.000 0.717 159 K HN 0.444 nan 8.250 nan 0.000 0.438 160 T N 0.062 114.456 114.554 -0.266 0.000 2.698 160 T HA -0.092 4.259 4.350 0.000 0.000 0.260 160 T C 2.131 176.770 174.700 -0.101 0.000 1.044 160 T CA 1.661 63.592 62.100 -0.282 0.000 1.149 160 T CB -0.646 67.879 68.868 -0.573 0.000 0.864 160 T HN 0.477 nan 8.240 nan 0.000 0.419 161 C N 1.423 120.723 119.300 -0.000 0.000 2.466 161 C HA 0.137 4.597 4.460 0.000 0.000 0.278 161 C C 3.124 178.119 174.990 0.008 0.000 1.288 161 C CA 0.255 59.299 59.018 0.043 0.000 1.722 161 C CB -1.538 26.303 27.740 0.169 0.000 2.017 161 C HN 0.746 nan 8.230 nan 0.000 0.488 162 G N 0.632 109.523 108.800 0.153 0.000 2.432 162 G HA2 -0.034 3.926 3.960 0.000 0.000 0.219 162 G HA3 -0.034 3.926 3.960 0.000 0.000 0.219 162 G C 1.783 176.691 174.900 0.013 0.000 1.135 162 G CA 1.136 46.294 45.100 0.096 0.000 0.767 162 G HN 0.576 nan 8.290 nan 0.000 0.550 163 G N 0.757 109.557 108.800 0.001 0.000 2.462 163 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 163 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 163 G C 1.545 176.423 174.900 -0.037 0.000 1.121 163 G CA 0.864 45.952 45.100 -0.020 0.000 0.758 163 G HN 0.433 nan 8.290 nan 0.000 0.559 164 N N 0.473 119.141 118.700 -0.054 0.000 2.398 164 N HA 0.112 4.852 4.740 0.000 0.000 0.188 164 N C 1.689 177.150 175.510 -0.081 0.000 1.122 164 N CA 0.901 53.911 53.050 -0.068 0.000 0.866 164 N CB 0.385 38.826 38.487 -0.076 0.000 0.970 164 N HN 0.424 nan 8.380 nan 0.000 0.462 165 G N 0.113 108.863 108.800 -0.084 0.000 2.157 165 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 165 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 165 G C 0.099 174.909 174.900 -0.149 0.000 0.979 165 G CA 0.288 45.330 45.100 -0.097 0.000 0.650 165 G HN 0.303 nan 8.290 nan 0.000 0.529 166 T N 1.970 116.401 114.554 -0.205 0.000 2.851 166 T HA 0.516 4.866 4.350 0.000 0.000 0.298 166 T C 0.813 175.181 174.700 -0.553 0.000 0.977 166 T CA 0.073 61.976 62.100 -0.329 0.000 1.126 166 T CB 1.035 69.696 68.868 -0.345 0.000 0.916 166 T HN 0.412 nan 8.240 nan 0.000 0.529 167 R N 1.393 121.587 120.500 -0.511 0.000 2.758 167 R HA 0.587 4.927 4.340 0.000 0.000 0.265 167 R C -0.909 174.955 176.300 -0.727 0.000 1.016 167 R CA -0.689 55.100 56.100 -0.519 0.000 1.040 167 R CB 1.047 31.232 30.300 -0.192 0.000 1.152 167 R HN 0.441 nan 8.270 nan 0.000 0.503 168 F N 0.118 119.942 119.950 -0.212 0.000 2.480 168 F HA 0.242 4.769 4.527 0.000 0.000 0.329 168 F C 0.603 176.169 175.800 -0.390 0.000 1.091 168 F CA -0.756 56.965 58.000 -0.465 0.000 0.972 168 F CB 1.369 39.751 39.000 -1.029 0.000 1.150 168 F HN 0.363 nan 8.300 nan 0.000 0.467 169 E N 3.283 123.464 120.200 -0.032 0.000 1.993 169 E HA 0.245 4.595 4.350 0.000 0.000 0.271 169 E C -1.359 175.175 176.600 -0.110 0.000 1.008 169 E CA -0.528 55.867 56.400 -0.008 0.000 0.814 169 E CB 0.225 29.976 29.700 0.085 0.000 1.098 169 E HN 0.388 nan 8.360 nan 0.000 0.407 170 F N 3.368 123.380 119.950 0.104 0.000 2.462 170 F HA 0.119 4.646 4.527 0.000 0.000 0.360 170 F C 0.704 176.508 175.800 0.008 0.000 1.134 170 F CA -0.104 57.933 58.000 0.061 0.000 1.148 170 F CB 0.454 39.477 39.000 0.039 0.000 1.147 170 F HN 0.348 nan 8.300 nan 0.000 0.550 171 E N 3.148 123.459 120.200 0.185 0.000 2.089 171 E HA 0.293 4.643 4.350 0.000 0.000 0.284 171 E C -0.997 175.692 176.600 0.149 0.000 1.023 171 E CA -0.375 56.070 56.400 0.075 0.000 0.819 171 E CB 0.674 30.458 29.700 0.141 0.000 1.076 171 E HN 0.493 nan 8.360 nan 0.000 0.396 172 C N 3.882 123.200 119.300 0.029 0.000 2.293 172 C HA 0.254 4.715 4.460 0.000 0.000 0.323 172 C C 0.292 175.258 174.990 -0.041 0.000 1.240 172 C CA -0.679 58.468 59.018 0.215 0.000 1.497 172 C CB -0.712 27.117 27.740 0.148 0.000 2.171 172 C HN 0.838 nan 8.230 nan 0.000 0.465 173 Y N 0.502 120.828 120.300 0.045 0.000 2.457 173 Y HA 0.238 4.788 4.550 0.000 0.000 0.263 173 Y C 1.063 176.739 175.900 -0.373 0.000 1.164 173 Y CA 0.408 58.363 58.100 -0.242 0.000 1.274 173 Y CB 0.120 38.445 38.460 -0.225 0.000 1.097 173 Y HN 0.658 nan 8.280 nan 0.000 0.523 174 D N -2.895 117.332 120.400 -0.288 0.000 2.725 174 D HA 0.092 4.732 4.640 0.000 0.000 0.292 174 D C 0.821 177.091 176.300 -0.051 0.000 1.288 174 D CA 0.196 54.093 54.000 -0.172 0.000 0.784 174 D CB 0.993 41.663 40.800 -0.217 0.000 1.308 174 D HN -0.138 nan 8.370 nan 0.000 0.429 175 T N -0.554 114.038 114.554 0.063 0.000 2.720 175 T HA -0.155 4.195 4.350 0.000 0.000 0.268 175 T C 1.808 176.660 174.700 0.253 0.000 1.037 175 T CA 2.257 64.457 62.100 0.166 0.000 1.144 175 T CB -0.499 68.536 68.868 0.277 0.000 0.864 175 T HN 0.456 nan 8.240 nan 0.000 0.444 176 S N 1.736 117.557 115.700 0.203 0.000 2.383 176 S HA -0.267 4.203 4.470 0.000 0.000 0.229 176 S C 1.805 176.626 174.600 0.367 0.000 1.030 176 S CA 1.337 59.698 58.200 0.268 0.000 1.002 176 S CB -1.028 62.276 63.200 0.173 0.000 0.829 176 S HN 0.729 nan 8.310 nan 0.000 0.467 177 H N 1.268 120.427 119.070 0.147 0.000 2.387 177 H HA 0.072 4.628 4.556 0.000 0.000 0.299 177 H C 2.113 177.522 175.328 0.135 0.000 1.090 177 H CA 1.364 57.495 56.048 0.139 0.000 1.332 177 H CB -0.188 29.656 29.762 0.136 0.000 1.386 177 H HN 0.342 nan 8.280 nan 0.000 0.516 178 L N -0.177 121.180 121.223 0.223 0.000 2.046 178 L HA -0.219 4.122 4.340 0.000 0.000 0.208 178 L C 2.128 179.035 176.870 0.062 0.000 1.077 178 L CA 1.218 56.124 54.840 0.110 0.000 0.747 178 L CB -0.529 41.487 42.059 -0.071 0.000 0.896 178 L HN 0.276 nan 8.230 nan 0.000 0.432 179 Y N 0.318 120.658 120.300 0.066 0.000 2.242 179 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 179 Y C 2.567 178.536 175.900 0.114 0.000 1.137 179 Y CA 1.146 59.267 58.100 0.035 0.000 1.181 179 Y CB -0.401 38.072 38.460 0.022 0.000 0.989 179 Y HN 0.248 nan 8.280 nan 0.000 0.527 180 N N -0.052 118.851 118.700 0.340 0.000 2.166 180 N HA -0.155 4.585 4.740 0.000 0.000 0.186 180 N C 1.835 177.579 175.510 0.390 0.000 1.019 180 N CA 1.001 54.280 53.050 0.381 0.000 0.856 180 N CB -0.625 38.062 38.487 0.333 0.000 0.993 180 N HN 0.278 nan 8.380 nan 0.000 0.426 181 L N 1.035 122.410 121.223 0.253 0.000 2.056 181 L HA 0.065 4.405 4.340 0.000 0.000 0.207 181 L C 2.043 178.985 176.870 0.120 0.000 1.078 181 L CA 1.445 56.343 54.840 0.096 0.000 0.749 181 L CB -1.055 40.887 42.059 -0.194 0.000 0.901 181 L HN 0.120 nan 8.230 nan 0.000 0.433 182 A N -1.199 121.735 122.820 0.189 0.000 1.940 182 A HA -0.337 3.983 4.320 0.000 0.000 0.219 182 A C 2.268 179.888 177.584 0.061 0.000 1.176 182 A CA 1.926 54.016 52.037 0.088 0.000 0.631 182 A CB -1.143 17.769 19.000 -0.146 0.000 0.814 182 A HN 0.770 nan 8.150 nan 0.000 0.446 183 H N -1.527 117.525 119.070 -0.030 0.000 2.319 183 H HA -0.161 4.396 4.556 0.000 0.000 0.299 183 H C 1.576 176.766 175.328 -0.231 0.000 1.092 183 H CA 2.361 58.301 56.048 -0.180 0.000 1.302 183 H CB -0.353 29.224 29.762 -0.308 0.000 1.373 183 H HN 0.444 nan 8.280 nan 0.000 0.497 184 F N -0.553 119.390 119.950 -0.010 0.000 2.186 184 F HA -0.096 4.431 4.527 0.000 0.000 0.299 184 F C 2.600 178.342 175.800 -0.096 0.000 1.090 184 F CA 0.921 58.873 58.000 -0.080 0.000 1.307 184 F CB -0.514 38.489 39.000 0.005 0.000 1.019 184 F HN 0.070 nan 8.300 nan 0.000 0.489 185 V N -0.038 119.903 119.914 0.046 0.000 2.343 185 V HA -0.272 3.848 4.120 0.000 0.000 0.247 185 V C 1.845 177.963 176.094 0.039 0.000 1.051 185 V CA 2.016 64.329 62.300 0.022 0.000 1.036 185 V CB -0.535 31.237 31.823 -0.086 0.000 0.654 185 V HN 0.207 nan 8.190 nan 0.000 0.451 186 D N -0.023 120.362 120.400 -0.026 0.000 2.219 186 D HA -0.109 4.531 4.640 0.000 0.000 0.205 186 D C 2.252 178.503 176.300 -0.081 0.000 0.970 186 D CA 0.938 54.907 54.000 -0.051 0.000 0.851 186 D CB -0.245 40.505 40.800 -0.083 0.000 0.943 186 D HN 0.371 nan 8.370 nan 0.000 0.488 187 R N -0.034 120.383 120.500 -0.137 0.000 2.313 187 R HA 0.026 4.367 4.340 0.000 0.000 0.199 187 R C 0.247 176.548 176.300 0.001 0.000 0.958 187 R CA 0.048 56.080 56.100 -0.112 0.000 1.047 187 R CB 0.277 30.452 30.300 -0.207 0.000 0.955 187 R HN -0.202 nan 8.270 nan 0.000 0.481 188 K N -0.440 119.986 120.400 0.043 0.000 3.129 188 K HA -0.149 4.171 4.320 0.000 0.000 0.273 188 K C 0.555 177.225 176.600 0.115 0.000 1.123 188 K CA 1.181 57.520 56.287 0.087 0.000 0.800 188 K CB -2.532 30.005 32.500 0.062 0.000 1.238 188 K HN 0.382 nan 8.250 nan 0.000 0.492 189 L N -1.753 119.559 121.223 0.149 0.000 2.585 189 L HA 0.411 4.751 4.340 0.000 0.000 0.226 189 L C 0.925 177.908 176.870 0.187 0.000 1.113 189 L CA 0.636 55.578 54.840 0.170 0.000 0.876 189 L CB 0.549 42.750 42.059 0.237 0.000 1.072 189 L HN 0.490 nan 8.230 nan 0.000 0.468 190 A N 0.003 122.961 122.820 0.230 0.000 2.393 190 A HA 0.632 4.952 4.320 0.000 0.000 0.306 190 A C -0.258 177.606 177.584 0.467 0.000 1.050 190 A CA -0.346 51.899 52.037 0.347 0.000 0.724 190 A CB 1.291 20.453 19.000 0.270 0.000 1.248 190 A HN 0.049 nan 8.150 nan 0.000 0.424 191 T N 0.721 115.530 114.554 0.425 0.000 2.888 191 T HA 0.805 5.156 4.350 0.000 0.000 0.284 191 T C -2.843 171.813 174.700 -0.073 0.000 1.017 191 T CA -2.133 60.106 62.100 0.232 0.000 1.022 191 T CB 1.504 70.446 68.868 0.123 0.000 1.013 191 T HN 0.345 nan 8.240 nan 0.000 0.465 192 P HA 0.335 nan 4.420 nan 0.000 0.272 192 P C -2.467 174.631 177.300 -0.337 0.000 1.240 192 P CA -1.327 61.269 63.100 -0.840 0.000 0.791 192 P CB -0.592 30.756 31.700 -0.587 0.000 0.978 193 P HA 0.282 nan 4.420 nan 0.000 0.282 193 P C -1.157 176.011 177.300 -0.220 0.000 1.249 193 P CA -0.184 62.730 63.100 -0.310 0.000 0.806 193 P CB 0.412 32.053 31.700 -0.099 0.000 0.984 194 F N 1.729 121.806 119.950 0.211 0.000 2.391 194 F HA 0.279 4.806 4.527 0.000 0.000 0.359 194 F C 0.489 176.560 175.800 0.453 0.000 1.122 194 F CA -0.845 57.337 58.000 0.304 0.000 1.120 194 F CB 0.244 39.160 39.000 -0.139 0.000 1.142 194 F HN 0.155 nan 8.300 nan 0.000 0.483 195 F N 5.053 125.310 119.950 0.512 0.000 2.423 195 F HA 0.459 4.986 4.527 0.000 0.000 0.356 195 F C -0.492 175.589 175.800 0.468 0.000 1.170 195 F CA -1.339 56.875 58.000 0.357 0.000 1.163 195 F CB 0.093 39.214 39.000 0.201 0.000 1.318 195 F HN 0.099 nan 8.300 nan 0.000 0.569 196 V N 6.441 126.607 119.914 0.419 0.000 2.333 196 V HA 0.218 4.339 4.120 0.000 0.000 0.274 196 V C -0.198 175.989 176.094 0.156 0.000 1.028 196 V CA -0.657 61.822 62.300 0.299 0.000 0.851 196 V CB 1.046 33.075 31.823 0.343 0.000 1.000 196 V HN 0.571 nan 8.190 nan 0.000 0.456 197 Q N 4.125 123.904 119.800 -0.036 0.000 2.390 197 Q HA 0.369 4.709 4.340 0.000 0.000 0.249 197 Q C 0.139 176.099 176.000 -0.066 0.000 0.996 197 Q CA -0.260 55.470 55.803 -0.121 0.000 0.899 197 Q CB 0.997 29.588 28.738 -0.245 0.000 1.216 197 Q HN 0.894 nan 8.270 nan 0.000 0.465 198 T N 0.529 115.096 114.554 0.022 0.000 2.743 198 T HA 0.567 4.917 4.350 0.000 0.000 0.293 198 T C -0.154 174.245 174.700 -0.502 0.000 0.945 198 T CA -0.761 61.251 62.100 -0.146 0.000 1.030 198 T CB 0.900 69.852 68.868 0.140 0.000 0.912 198 T HN 0.259 nan 8.240 nan 0.000 0.483 199 V N 4.542 124.031 119.914 -0.709 0.000 2.370 199 V HA 0.544 4.664 4.120 0.000 0.000 0.283 199 V C -0.720 174.972 176.094 -0.670 0.000 1.023 199 V CA -0.826 61.096 62.300 -0.630 0.000 0.857 199 V CB 0.216 31.547 31.823 -0.821 0.000 0.985 199 V HN 0.837 nan 8.190 nan 0.000 0.443 200 F N 1.835 121.781 119.950 -0.007 0.000 2.532 200 F HA 0.772 5.300 4.527 0.000 0.000 0.321 200 F C 1.034 176.850 175.800 0.027 0.000 1.089 200 F CA -0.069 57.941 58.000 0.016 0.000 0.926 200 F CB 2.074 41.079 39.000 0.009 0.000 1.168 200 F HN 0.683 nan 8.300 nan 0.000 0.459 201 G N 1.548 110.464 108.800 0.193 0.000 2.159 201 G HA2 -0.222 3.738 3.960 0.000 0.000 0.227 201 G HA3 -0.222 3.738 3.960 0.000 0.000 0.227 201 G C -0.859 174.121 174.900 0.133 0.000 0.986 201 G CA -0.482 44.691 45.100 0.122 0.000 0.651 201 G HN 0.612 nan 8.290 nan 0.000 0.523 202 L N 1.299 122.590 121.223 0.113 0.000 2.289 202 L HA 0.809 5.149 4.340 0.000 0.000 0.285 202 L C 0.473 177.345 176.870 0.003 0.000 1.049 202 L CA -1.368 53.521 54.840 0.081 0.000 0.804 202 L CB 1.160 43.278 42.059 0.099 0.000 1.195 202 L HN 0.245 nan 8.230 nan 0.000 0.428 203 L N 6.587 127.803 121.223 -0.010 0.000 2.534 203 L HA 0.452 4.793 4.340 0.000 0.000 0.271 203 L C 1.035 177.845 176.870 -0.100 0.000 1.178 203 L CA 1.600 56.412 54.840 -0.048 0.000 0.907 203 L CB 0.150 42.163 42.059 -0.077 0.000 1.164 203 L HN 0.913 nan 8.230 nan 0.000 0.482 204 G N 2.404 111.143 108.800 -0.101 0.000 2.231 204 G HA2 -0.113 3.847 3.960 0.000 0.000 0.206 204 G HA3 -0.113 3.847 3.960 0.000 0.000 0.206 204 G C 0.319 175.095 174.900 -0.206 0.000 0.996 204 G CA -0.141 44.861 45.100 -0.163 0.000 0.645 204 G HN 1.193 nan 8.290 nan 0.000 0.498 205 G N -0.792 107.918 108.800 -0.150 0.000 3.108 205 G HA2 0.697 4.657 3.960 0.000 0.000 0.268 205 G HA3 0.697 4.657 3.960 0.000 0.000 0.268 205 G C -0.124 174.759 174.900 -0.029 0.000 1.361 205 G CA -0.430 44.614 45.100 -0.093 0.000 1.047 205 G HN 0.798 nan 8.290 nan 0.000 0.540 206 I N 0.338 120.905 120.570 -0.006 0.000 2.938 206 I HA 0.425 4.595 4.170 0.000 0.000 0.285 206 I C 1.321 177.503 176.117 0.108 0.000 1.182 206 I CA -0.037 61.295 61.300 0.054 0.000 1.388 206 I CB 0.736 38.791 38.000 0.093 0.000 1.390 206 I HN 0.543 nan 8.210 nan 0.000 0.600 207 G N 4.743 113.613 108.800 0.117 0.000 2.588 207 G HA2 0.332 4.292 3.960 0.000 0.000 0.278 207 G HA3 0.332 4.292 3.960 0.000 0.000 0.278 207 G C -2.294 172.688 174.900 0.137 0.000 1.307 207 G CA -0.674 44.483 45.100 0.094 0.000 1.016 207 G HN 0.589 nan 8.290 nan 0.000 0.503 208 P HA 0.130 nan 4.420 nan 0.000 0.274 208 P C -0.110 177.072 177.300 -0.196 0.000 1.673 208 P CA -0.238 62.731 63.100 -0.217 0.000 1.193 208 P CB 0.008 31.204 31.700 -0.840 0.000 1.571 209 H N 1.757 120.746 119.070 -0.135 0.000 2.629 209 H HA 0.163 4.719 4.556 0.000 0.000 0.357 209 H C -1.458 173.798 175.328 -0.120 0.000 1.121 209 H CA -1.278 54.712 56.048 -0.097 0.000 1.406 209 H CB 1.320 31.058 29.762 -0.041 0.000 1.456 209 H HN -0.169 nan 8.280 nan 0.000 0.579 210 P HA -0.165 nan 4.420 nan 0.000 0.217 210 P C 1.138 178.481 177.300 0.072 0.000 1.148 210 P CA 1.177 64.192 63.100 -0.141 0.000 0.828 210 P CB 0.372 31.958 31.700 -0.190 0.000 0.783 211 E N -0.370 120.041 120.200 0.352 0.000 2.110 211 E HA -0.166 4.184 4.350 0.000 0.000 0.193 211 E C 1.539 178.251 176.600 0.187 0.000 0.988 211 E CA 1.057 57.605 56.400 0.246 0.000 0.804 211 E CB -0.705 29.106 29.700 0.184 0.000 0.745 211 E HN 0.375 nan 8.360 nan 0.000 0.458 212 D N 1.067 121.577 120.400 0.184 0.000 2.097 212 D HA -0.147 4.494 4.640 0.000 0.000 0.195 212 D C 2.198 178.665 176.300 0.277 0.000 0.989 212 D CA 0.541 54.678 54.000 0.229 0.000 0.827 212 D CB -0.356 40.593 40.800 0.248 0.000 0.966 212 D HN 0.143 nan 8.370 nan 0.000 0.456 213 L N 0.637 121.855 121.223 -0.008 0.000 2.017 213 L HA -0.146 4.194 4.340 0.000 0.000 0.208 213 L C 2.275 179.285 176.870 0.233 0.000 1.073 213 L CA 1.677 56.514 54.840 -0.005 0.000 0.745 213 L CB -0.230 41.642 42.059 -0.311 0.000 0.894 213 L HN -0.043 nan 8.230 nan 0.000 0.432 214 A N -1.180 121.737 122.820 0.162 0.000 1.933 214 A HA -0.214 4.106 4.320 0.000 0.000 0.218 214 A C 1.579 179.242 177.584 0.132 0.000 1.175 214 A CA 0.945 53.068 52.037 0.145 0.000 0.628 214 A CB -0.915 18.159 19.000 0.123 0.000 0.814 214 A HN 0.667 nan 8.150 nan 0.000 0.444 218 R N 0.469 120.819 120.500 -0.251 0.000 2.115 218 R HA 0.045 4.385 4.340 0.000 0.000 0.230 218 R C 1.040 177.160 176.300 -0.301 0.000 1.111 218 R CA 2.060 58.034 56.100 -0.209 0.000 0.976 218 R CB -0.577 29.654 30.300 -0.115 0.000 0.870 218 R HN 0.046 nan 8.270 nan 0.000 0.445 219 T N 1.263 115.552 114.554 -0.442 0.000 2.701 219 T HA -0.038 4.312 4.350 0.000 0.000 0.263 219 T C 2.137 176.520 174.700 -0.528 0.000 1.040 219 T CA 1.529 63.330 62.100 -0.498 0.000 1.147 219 T CB -0.346 68.191 68.868 -0.553 0.000 0.865 219 T HN 0.492 nan 8.240 nan 0.000 0.426 220 A N 2.042 124.563 122.820 -0.497 0.000 1.908 220 A HA -0.183 4.138 4.320 0.000 0.000 0.218 220 A C 2.113 179.360 177.584 -0.561 0.000 1.181 220 A CA 1.894 53.563 52.037 -0.612 0.000 0.627 220 A CB -0.777 17.746 19.000 -0.794 0.000 0.818 220 A HN 0.350 nan 8.150 nan 0.000 0.445 221 D N -0.868 119.366 120.400 -0.277 0.000 2.104 221 D HA -0.166 4.474 4.640 0.000 0.000 0.194 221 D C 2.098 178.327 176.300 -0.119 0.000 0.994 221 D CA 1.483 55.466 54.000 -0.028 0.000 0.830 221 D CB -0.323 40.469 40.800 -0.013 0.000 0.959 221 D HN 0.528 nan 8.370 nan 0.000 0.452 222 R N 0.159 120.524 120.500 -0.224 0.000 2.075 222 R HA -0.021 4.319 4.340 0.000 0.000 0.232 222 R C 2.370 178.475 176.300 -0.325 0.000 1.126 222 R CA 0.722 56.690 56.100 -0.220 0.000 0.963 222 R CB -0.157 30.015 30.300 -0.212 0.000 0.858 222 R HN 0.184 nan 8.270 nan 0.000 0.435 223 L N -0.715 120.151 121.223 -0.595 0.000 2.131 223 L HA -0.038 4.302 4.340 0.000 0.000 0.206 223 L C 1.337 177.710 176.870 -0.827 0.000 1.087 223 L CA 0.977 55.285 54.840 -0.887 0.000 0.767 223 L CB -0.077 41.077 42.059 -1.509 0.000 0.917 223 L HN 0.179 nan 8.230 nan 0.000 0.441 224 F N -1.148 118.703 119.950 -0.165 0.000 2.724 224 F HA 0.406 4.933 4.527 0.000 0.000 0.306 224 F C 1.775 177.665 175.800 0.151 0.000 1.100 224 F CA 0.104 58.111 58.000 0.011 0.000 1.255 224 F CB -0.646 38.357 39.000 0.004 0.000 1.072 224 F HN 0.076 nan 8.300 nan 0.000 0.589 225 G N 1.673 110.610 108.800 0.229 0.000 2.622 225 G HA2 -0.354 3.607 3.960 0.000 0.000 0.307 225 G HA3 -0.354 3.607 3.960 0.000 0.000 0.307 225 G C 1.277 176.369 174.900 0.319 0.000 1.226 225 G CA 0.687 45.921 45.100 0.224 0.000 0.997 225 G HN 0.675 nan 8.290 nan 0.000 0.551 226 A N -0.505 122.443 122.820 0.212 0.000 2.251 226 A HA 0.403 4.723 4.320 0.000 0.000 0.209 226 A C 1.567 179.249 177.584 0.162 0.000 1.187 226 A CA 1.654 53.782 52.037 0.151 0.000 0.823 226 A CB -0.075 18.976 19.000 0.086 0.000 0.846 226 A HN 0.462 nan 8.150 nan 0.000 0.486 227 D N -1.157 119.406 120.400 0.271 0.000 2.340 227 D HA 0.148 4.788 4.640 0.000 0.000 0.220 227 D C 0.146 176.590 176.300 0.239 0.000 1.039 227 D CA 0.457 54.571 54.000 0.190 0.000 0.866 227 D CB 0.003 40.947 40.800 0.240 0.000 0.913 227 D HN 0.686 nan 8.370 nan 0.000 0.523 228 Y N -1.497 118.915 120.300 0.187 0.000 2.587 228 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 228 Y C -0.825 175.202 175.900 0.212 0.000 1.065 228 Y CA -1.608 56.614 58.100 0.203 0.000 1.126 228 Y CB 0.999 39.574 38.460 0.192 0.000 1.279 228 Y HN -0.343 nan 8.280 nan 0.000 0.489 229 V N 2.844 122.878 119.914 0.201 0.000 2.443 229 V HA 0.149 4.269 4.120 0.000 0.000 0.293 229 V C -1.318 175.009 176.094 0.388 0.000 1.021 229 V CA -0.676 61.718 62.300 0.157 0.000 0.848 229 V CB 1.057 33.022 31.823 0.237 0.000 0.998 229 V HN 0.854 nan 8.190 nan 0.000 0.424 230 W N 4.653 125.956 121.300 0.004 0.000 2.351 230 W HA 0.676 5.336 4.660 0.000 0.000 0.311 230 W C 0.238 176.864 176.519 0.179 0.000 1.168 230 W CA -0.291 57.150 57.345 0.160 0.000 1.200 230 W CB 1.556 31.081 29.460 0.108 0.000 1.221 230 W HN 0.530 nan 8.180 nan 0.000 0.519 231 S N 5.181 120.953 115.700 0.120 0.000 2.542 231 S HA 0.752 5.223 4.470 0.000 0.000 0.293 231 S C -1.354 173.083 174.600 -0.272 0.000 1.089 231 S CA -0.580 57.539 58.200 -0.134 0.000 0.961 231 S CB 0.711 63.887 63.200 -0.040 0.000 1.062 231 S HN 0.209 nan 8.310 nan 0.000 0.483 232 I N 3.365 123.770 120.570 -0.275 0.000 2.404 232 I HA 0.523 4.694 4.170 0.000 0.000 0.293 232 I C -0.655 175.456 176.117 -0.010 0.000 0.992 232 I CA -0.338 60.889 61.300 -0.122 0.000 1.149 232 I CB 1.709 39.593 38.000 -0.193 0.000 1.315 232 I HN 0.579 nan 8.210 nan 0.000 0.446 233 L N 5.779 127.041 121.223 0.066 0.000 2.342 233 L HA 0.784 5.124 4.340 0.000 0.000 0.276 233 L C -0.281 176.706 176.870 0.195 0.000 0.997 233 L CA -0.291 54.586 54.840 0.061 0.000 0.838 233 L CB 1.208 43.240 42.059 -0.045 0.000 1.224 233 L HN 0.737 nan 8.230 nan 0.000 0.416 234 G N 3.593 112.514 108.800 0.203 0.000 2.368 234 G HA2 0.613 4.573 3.960 0.000 0.000 0.320 234 G HA3 0.613 4.573 3.960 0.000 0.000 0.320 234 G C -0.307 174.733 174.900 0.234 0.000 1.158 234 G CA -0.316 44.944 45.100 0.267 0.000 0.912 234 G HN 0.824 nan 8.290 nan 0.000 0.456 235 A N 1.895 124.872 122.820 0.262 0.000 2.425 235 A HA 0.734 5.054 4.320 0.000 0.000 0.249 235 A C 1.432 179.200 177.584 0.306 0.000 1.084 235 A CA 0.984 53.176 52.037 0.260 0.000 0.781 235 A CB -0.113 19.037 19.000 0.250 0.000 1.019 235 A HN 2.561 nan 8.150 nan 0.000 0.490 236 G N 2.277 111.259 108.800 0.303 0.000 2.583 236 G HA2 -0.398 3.562 3.960 0.000 0.000 0.292 236 G HA3 -0.398 3.562 3.960 0.000 0.000 0.292 236 G C 1.103 176.123 174.900 0.201 0.000 1.203 236 G CA 1.251 46.551 45.100 0.332 0.000 0.987 236 G HN 1.725 nan 8.290 nan 0.000 0.554 237 R N 0.090 120.580 120.500 -0.015 0.000 2.241 237 R HA -0.037 4.304 4.340 0.000 0.000 0.224 237 R C 1.800 177.956 176.300 -0.241 0.000 1.101 237 R CA 2.127 58.103 56.100 -0.206 0.000 0.995 237 R CB -0.499 29.559 30.300 -0.403 0.000 0.870 237 R HN 0.731 nan 8.270 nan 0.000 0.463 238 H N 0.489 119.602 119.070 0.071 0.000 2.547 238 H HA 0.006 4.563 4.556 0.000 0.000 0.266 238 H C 1.575 176.937 175.328 0.057 0.000 0.988 238 H CA 0.680 56.757 56.048 0.049 0.000 1.147 238 H CB 0.155 29.956 29.762 0.064 0.000 1.365 238 H HN 0.495 nan 8.280 nan 0.000 0.589 239 Q N 0.781 120.669 119.800 0.147 0.000 2.014 239 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 239 Q C 1.782 177.825 176.000 0.071 0.000 0.993 239 Q CA 1.516 57.391 55.803 0.119 0.000 0.850 239 Q CB 0.204 29.013 28.738 0.118 0.000 0.916 239 Q HN 0.243 nan 8.270 nan 0.000 0.417 240 I N 0.449 121.049 120.570 0.050 0.000 2.277 240 I HA -0.099 4.071 4.170 0.000 0.000 0.243 240 I C -0.622 175.500 176.117 0.010 0.000 1.094 240 I CA 0.713 62.027 61.300 0.024 0.000 1.393 240 I CB -2.247 35.764 38.000 0.018 0.000 1.078 240 I HN 0.168 nan 8.210 nan 0.000 0.417 241 P HA -0.142 nan 4.420 nan 0.000 0.215 241 P C 2.281 179.569 177.300 -0.020 0.000 1.157 241 P CA 1.463 64.562 63.100 -0.002 0.000 0.874 241 P CB 0.030 31.737 31.700 0.011 0.000 0.790 242 L N -1.415 119.801 121.223 -0.011 0.000 2.072 242 L HA -0.093 4.247 4.340 0.000 0.000 0.205 242 L C 2.474 179.300 176.870 -0.074 0.000 1.079 242 L CA 1.361 56.157 54.840 -0.072 0.000 0.752 242 L CB -1.172 40.835 42.059 -0.087 0.000 0.906 242 L HN -0.056 nan 8.230 nan 0.000 0.436 243 A N -0.357 122.441 122.820 -0.038 0.000 1.940 243 A HA -0.200 4.120 4.320 0.000 0.000 0.219 243 A C 2.507 180.046 177.584 -0.074 0.000 1.176 243 A CA 2.150 54.150 52.037 -0.063 0.000 0.631 243 A CB -0.537 18.447 19.000 -0.027 0.000 0.814 243 A HN 0.388 nan 8.150 nan 0.000 0.446 244 S N -0.187 115.485 115.700 -0.047 0.000 2.355 244 S HA -0.088 4.382 4.470 0.000 0.000 0.222 244 S C 1.816 176.389 174.600 -0.044 0.000 1.031 244 S CA 1.361 59.538 58.200 -0.039 0.000 0.993 244 S CB -0.476 62.710 63.200 -0.024 0.000 0.859 244 S HN 0.551 nan 8.310 nan 0.000 0.453 245 I N 1.509 122.049 120.570 -0.050 0.000 2.163 245 I HA -0.189 3.981 4.170 0.000 0.000 0.243 245 I C 2.699 178.791 176.117 -0.042 0.000 1.085 245 I CA 1.336 62.615 61.300 -0.036 0.000 1.347 245 I CB -0.934 37.040 38.000 -0.043 0.000 1.044 245 I HN 0.384 nan 8.210 nan 0.000 0.408 246 G N 0.336 109.055 108.800 -0.135 0.000 2.421 246 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 246 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 246 G C 1.868 176.666 174.900 -0.171 0.000 1.171 246 G CA 0.798 45.724 45.100 -0.290 0.000 0.775 246 G HN 0.494 nan 8.290 nan 0.000 0.543 247 A N 1.226 123.971 122.820 -0.125 0.000 1.940 247 A HA 0.244 4.564 4.320 0.000 0.000 0.219 247 A C 2.748 180.321 177.584 -0.019 0.000 1.176 247 A CA 2.193 54.190 52.037 -0.065 0.000 0.631 247 A CB -0.750 18.221 19.000 -0.049 0.000 0.814 247 A HN 0.870 nan 8.150 nan 0.000 0.446 248 A N -0.282 122.532 122.820 -0.010 0.000 2.178 248 A HA -0.097 4.224 4.320 0.000 0.000 0.218 248 A C 1.785 179.394 177.584 0.041 0.000 1.157 248 A CA 1.461 53.506 52.037 0.014 0.000 0.689 248 A CB -0.430 18.578 19.000 0.014 0.000 0.787 248 A HN 0.812 nan 8.150 nan 0.000 0.465 249 Q N -2.722 117.117 119.800 0.065 0.000 2.135 249 Q HA 0.450 4.790 4.340 0.000 0.000 0.231 249 Q C 0.629 176.718 176.000 0.148 0.000 0.817 249 Q CA 0.329 56.204 55.803 0.120 0.000 1.073 249 Q CB 0.003 28.852 28.738 0.185 0.000 1.176 249 Q HN 0.822 nan 8.270 nan 0.000 0.478 250 G N 0.117 108.973 108.800 0.093 0.000 2.176 250 G HA2 -0.243 3.718 3.960 0.000 0.000 0.232 250 G HA3 -0.243 3.718 3.960 0.000 0.000 0.232 250 G C 0.321 175.278 174.900 0.095 0.000 0.986 250 G CA -0.146 45.010 45.100 0.092 0.000 0.643 250 G HN 0.751 nan 8.290 nan 0.000 0.522 251 A N -0.247 122.596 122.820 0.038 0.000 2.257 251 A HA 0.744 5.064 4.320 0.000 0.000 0.289 251 A C 0.502 178.029 177.584 -0.095 0.000 1.095 251 A CA -0.205 51.783 52.037 -0.082 0.000 0.836 251 A CB 0.444 19.070 19.000 -0.623 0.000 1.111 251 A HN 0.336 nan 8.150 nan 0.000 0.497 252 N N -1.276 117.370 118.700 -0.090 0.000 2.502 252 N HA 0.568 5.308 4.740 0.000 0.000 0.280 252 N C -0.780 174.681 175.510 -0.083 0.000 1.223 252 N CA -0.098 52.942 53.050 -0.017 0.000 0.966 252 N CB 1.697 40.254 38.487 0.117 0.000 1.203 252 N HN 0.735 nan 8.380 nan 0.000 0.565 253 V N -2.044 117.861 119.914 -0.015 0.000 2.925 253 V HA 0.675 4.795 4.120 0.000 0.000 0.311 253 V C -0.596 175.507 176.094 0.015 0.000 1.104 253 V CA -1.002 61.278 62.300 -0.032 0.000 0.954 253 V CB 2.271 34.076 31.823 -0.030 0.000 1.022 253 V HN 0.716 nan 8.190 nan 0.000 0.427 254 R N 2.443 122.944 120.500 0.002 0.000 2.561 254 R HA 0.873 5.213 4.340 0.000 0.000 0.297 254 R C -0.909 175.403 176.300 0.020 0.000 0.969 254 R CA -0.260 55.850 56.100 0.017 0.000 0.879 254 R CB 2.158 32.452 30.300 -0.009 0.000 1.178 254 R HN 1.282 nan 8.270 nan 0.000 0.445 255 V N 0.373 120.303 119.914 0.027 0.000 3.139 255 V HA 1.033 5.154 4.120 0.000 0.000 0.310 255 V C -0.063 176.050 176.094 0.031 0.000 1.260 255 V CA -0.243 62.077 62.300 0.034 0.000 1.064 255 V CB 1.427 33.269 31.823 0.032 0.000 1.160 255 V HN 1.038 nan 8.190 nan 0.000 0.470 256 G N -0.906 107.916 108.800 0.037 0.000 2.379 256 G HA2 0.216 4.176 3.960 0.000 0.000 0.609 256 G HA3 0.216 4.176 3.960 0.000 0.000 0.609 256 G C -0.775 174.154 174.900 0.048 0.000 1.484 256 G CA -0.263 44.856 45.100 0.032 0.000 0.921 256 G HN 1.143 nan 8.290 nan 0.000 0.658 257 L N 0.864 122.111 121.223 0.039 0.000 2.456 257 L HA 0.127 4.467 4.340 0.000 0.000 0.224 257 L C 2.564 179.517 176.870 0.138 0.000 1.148 257 L CA 2.179 57.056 54.840 0.061 0.000 0.825 257 L CB -0.422 41.648 42.059 0.018 0.000 0.937 257 L HN 0.884 nan 8.230 nan 0.000 0.450 258 E N -0.405 119.830 120.200 0.058 0.000 2.153 258 E HA -0.210 4.141 4.350 0.000 0.000 0.194 258 E C 1.053 177.627 176.600 -0.045 0.000 0.988 258 E CA 1.453 57.844 56.400 -0.015 0.000 0.811 258 E CB 0.219 29.872 29.700 -0.079 0.000 0.746 258 E HN 0.467 nan 8.360 nan 0.000 0.466 259 D N -0.547 119.892 120.400 0.066 0.000 2.379 259 D HA 0.077 4.717 4.640 0.000 0.000 0.218 259 D C 0.077 176.535 176.300 0.263 0.000 1.006 259 D CA 0.379 54.438 54.000 0.097 0.000 0.893 259 D CB 0.832 41.675 40.800 0.072 0.000 1.019 259 D HN -0.035 nan 8.370 nan 0.000 0.503 260 S N -0.254 115.615 115.700 0.281 0.000 2.575 260 S HA 0.378 4.848 4.470 0.000 0.000 0.278 260 S C 0.181 174.812 174.600 0.052 0.000 1.139 260 S CA -0.600 57.762 58.200 0.270 0.000 0.954 260 S CB 0.906 64.259 63.200 0.255 0.000 1.054 260 S HN -0.024 nan 8.310 nan 0.000 0.483 261 L N 2.652 123.699 121.223 -0.293 0.000 2.591 261 L HA 0.283 4.623 4.340 0.000 0.000 0.228 261 L C -0.286 176.196 176.870 -0.646 0.000 1.133 261 L CA 0.074 54.545 54.840 -0.616 0.000 0.880 261 L CB 0.034 41.503 42.059 -0.982 0.000 1.033 261 L HN 0.558 nan 8.230 nan 0.000 0.450 262 W N -1.226 120.081 121.300 0.011 0.000 2.578 262 W HA 0.334 4.994 4.660 0.000 0.000 0.346 262 W C 0.737 177.251 176.519 -0.008 0.000 1.075 262 W CA -0.675 56.672 57.345 0.004 0.000 1.233 262 W CB 1.273 30.735 29.460 0.003 0.000 1.358 262 W HN -0.276 nan 8.180 nan 0.000 0.574 263 I N 1.447 122.161 120.570 0.239 0.000 4.187 263 I HA 0.512 4.682 4.170 0.000 0.000 0.326 263 I C 0.410 176.591 176.117 0.107 0.000 1.302 263 I CA -0.019 61.351 61.300 0.116 0.000 1.196 263 I CB -0.178 37.845 38.000 0.037 0.000 1.095 263 I HN 0.362 nan 8.210 nan 0.000 0.411 264 A N -0.351 122.555 122.820 0.144 0.000 2.566 264 A HA 0.670 4.990 4.320 0.000 0.000 0.290 264 A C -2.767 174.829 177.584 0.020 0.000 1.071 264 A CA -0.950 51.122 52.037 0.058 0.000 0.658 264 A CB -0.081 18.939 19.000 0.034 0.000 1.285 264 A HN -0.126 nan 8.150 nan 0.000 0.427 265 P HA 0.283 nan 4.420 nan 0.000 0.260 265 P C 1.034 178.239 177.300 -0.157 0.000 1.185 265 P CA 2.380 65.367 63.100 -0.189 0.000 0.763 265 P CB 0.333 31.942 31.700 -0.152 0.000 0.776 266 G N 2.229 110.837 108.800 -0.320 0.000 2.180 266 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 266 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 266 G C 0.075 175.094 174.900 0.198 0.000 0.989 266 G CA 0.127 45.143 45.100 -0.140 0.000 0.692 266 G HN 0.621 nan 8.290 nan 0.000 0.526 267 E N -0.052 120.334 120.200 0.310 0.000 2.185 267 E HA 0.552 4.902 4.350 0.000 0.000 0.261 267 E C 0.554 177.405 176.600 0.419 0.000 0.879 267 E CA -0.917 55.664 56.400 0.303 0.000 0.756 267 E CB 0.542 30.329 29.700 0.145 0.000 1.152 267 E HN 0.266 nan 8.360 nan 0.000 0.416 268 L N 2.946 124.319 121.223 0.251 0.000 2.416 268 L HA 0.272 4.612 4.340 0.000 0.000 0.272 268 L C 0.440 177.270 176.870 -0.067 0.000 1.161 268 L CA -0.334 54.507 54.840 0.001 0.000 0.845 268 L CB 0.888 42.955 42.059 0.013 0.000 1.119 268 L HN 0.616 nan 8.230 nan 0.000 0.464 269 A N 3.114 125.859 122.820 -0.126 0.000 2.409 269 A HA 0.169 4.489 4.320 0.000 0.000 0.267 269 A C 0.913 178.269 177.584 -0.381 0.000 1.127 269 A CA -0.325 51.610 52.037 -0.169 0.000 0.795 269 A CB 0.200 19.145 19.000 -0.090 0.000 1.061 269 A HN 0.918 nan 8.150 nan 0.000 0.502 270 E N 0.836 120.706 120.200 -0.550 0.000 2.216 270 E HA -0.020 4.330 4.350 0.000 0.000 0.192 270 E C 0.555 176.923 176.600 -0.385 0.000 0.988 270 E CA 1.359 57.191 56.400 -0.947 0.000 0.834 270 E CB 0.116 29.371 29.700 -0.741 0.000 0.772 270 E HN 0.864 nan 8.360 nan 0.000 0.479 271 T N -2.988 111.441 114.554 -0.208 0.000 2.883 271 T HA 0.245 4.595 4.350 0.000 0.000 0.301 271 T C 0.427 175.090 174.700 -0.061 0.000 1.158 271 T CA -0.917 61.128 62.100 -0.091 0.000 1.007 271 T CB 1.561 70.388 68.868 -0.069 0.000 1.186 271 T HN -0.254 nan 8.240 nan 0.000 0.499 272 N N 0.524 119.205 118.700 -0.032 0.000 2.120 272 N HA -0.134 4.607 4.740 0.000 0.000 0.188 272 N C 2.278 177.780 175.510 -0.014 0.000 1.024 272 N CA 1.567 54.608 53.050 -0.016 0.000 0.852 272 N CB -0.568 37.914 38.487 -0.008 0.000 1.003 272 N HN 0.828 nan 8.380 nan 0.000 0.424 273 A N 1.372 124.181 122.820 -0.018 0.000 1.917 273 A HA -0.135 4.185 4.320 0.000 0.000 0.219 273 A C 2.409 179.982 177.584 -0.018 0.000 1.182 273 A CA 2.105 54.133 52.037 -0.015 0.000 0.633 273 A CB -0.820 18.171 19.000 -0.016 0.000 0.819 273 A HN 0.364 nan 8.150 nan 0.000 0.448 274 A N -0.911 121.890 122.820 -0.033 0.000 1.940 274 A HA -0.247 4.073 4.320 0.000 0.000 0.219 274 A C 2.111 179.686 177.584 -0.016 0.000 1.176 274 A CA 1.756 53.773 52.037 -0.033 0.000 0.631 274 A CB -0.554 18.411 19.000 -0.058 0.000 0.814 274 A HN 0.690 nan 8.150 nan 0.000 0.446 275 Q N -0.636 119.158 119.800 -0.010 0.000 2.167 275 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 275 Q C 2.102 178.107 176.000 0.009 0.000 0.970 275 Q CA 1.408 57.216 55.803 0.007 0.000 0.855 275 Q CB -0.259 28.489 28.738 0.017 0.000 0.911 275 Q HN 0.529 nan 8.270 nan 0.000 0.438 276 V N 0.975 120.893 119.914 0.006 0.000 2.358 276 V HA -0.250 3.870 4.120 0.000 0.000 0.246 276 V C 2.131 178.228 176.094 0.004 0.000 1.047 276 V CA 1.715 64.020 62.300 0.008 0.000 1.035 276 V CB -0.496 31.332 31.823 0.009 0.000 0.658 276 V HN 0.303 nan 8.190 nan 0.000 0.452 277 R N 0.046 120.546 120.500 -0.001 0.000 2.120 277 R HA -0.181 4.159 4.340 0.000 0.000 0.234 277 R C 2.367 178.666 176.300 -0.001 0.000 1.123 277 R CA 1.350 57.449 56.100 -0.003 0.000 0.975 277 R CB -0.292 30.003 30.300 -0.007 0.000 0.866 277 R HN 0.319 nan 8.270 nan 0.000 0.446 278 K N 1.161 121.561 120.400 0.001 0.000 2.025 278 K HA -0.094 4.226 4.320 0.000 0.000 0.207 278 K C 1.788 178.390 176.600 0.003 0.000 1.049 278 K CA 0.987 57.275 56.287 0.003 0.000 0.933 278 K CB -0.352 32.153 32.500 0.008 0.000 0.714 278 K HN -0.023 nan 8.250 nan 0.000 0.438 279 I N 1.123 121.697 120.570 0.005 0.000 2.394 279 I HA -0.146 4.025 4.170 0.000 0.000 0.251 279 I C 1.721 177.838 176.117 -0.000 0.000 1.136 279 I CA 1.254 62.556 61.300 0.003 0.000 1.425 279 I CB -0.122 37.881 38.000 0.004 0.000 1.079 279 I HN 0.117 nan 8.210 nan 0.000 0.425 280 R N -0.232 120.269 120.500 0.001 0.000 2.152 280 R HA -0.180 4.161 4.340 0.000 0.000 0.232 280 R C 2.134 178.433 176.300 -0.001 0.000 1.117 280 R CA 1.355 57.455 56.100 0.000 0.000 0.981 280 R CB -0.308 29.993 30.300 0.001 0.000 0.870 280 R HN 0.561 nan 8.270 nan 0.000 0.451 281 Q N -0.150 119.649 119.800 -0.002 0.000 2.124 281 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 281 Q C 2.138 178.136 176.000 -0.003 0.000 0.977 281 Q CA 1.326 57.128 55.803 -0.002 0.000 0.850 281 Q CB 0.074 28.811 28.738 -0.002 0.000 0.901 281 Q HN 0.173 nan 8.270 nan 0.000 0.429 282 V N 0.803 120.715 119.914 -0.003 0.000 2.323 282 V HA -0.221 3.899 4.120 0.000 0.000 0.244 282 V C 2.100 178.191 176.094 -0.005 0.000 1.041 282 V CA 1.369 63.666 62.300 -0.005 0.000 1.025 282 V CB -0.366 31.452 31.823 -0.007 0.000 0.656 282 V HN 0.333 nan 8.190 nan 0.000 0.451 283 I N 0.336 120.903 120.570 -0.004 0.000 2.208 283 I HA -0.259 3.912 4.170 0.000 0.000 0.245 283 I C 2.615 178.731 176.117 -0.001 0.000 1.097 283 I CA 1.862 63.160 61.300 -0.004 0.000 1.363 283 I CB -0.278 37.720 38.000 -0.003 0.000 1.051 283 I HN 0.371 nan 8.210 nan 0.000 0.413 284 E N 1.414 121.613 120.200 -0.001 0.000 2.072 284 E HA -0.137 4.213 4.350 0.000 0.000 0.191 284 E C 2.175 178.774 176.600 -0.000 0.000 0.985 284 E CA 1.583 57.983 56.400 -0.000 0.000 0.801 284 E CB -0.570 29.129 29.700 -0.001 0.000 0.750 284 E HN 0.371 nan 8.360 nan 0.000 0.452 285 G N 0.618 109.418 108.800 -0.001 0.000 2.442 285 G HA2 -0.226 3.735 3.960 0.000 0.000 0.219 285 G HA3 -0.226 3.735 3.960 0.000 0.000 0.219 285 G C 1.399 176.300 174.900 0.001 0.000 1.141 285 G CA 0.910 46.009 45.100 -0.000 0.000 0.763 285 G HN 0.341 nan 8.290 nan 0.000 0.554 286 L N 0.683 121.907 121.223 0.001 0.000 2.610 286 L HA 0.137 4.477 4.340 0.000 0.000 0.232 286 L C 1.240 178.112 176.870 0.004 0.000 1.149 286 L CA 0.160 55.002 54.840 0.003 0.000 0.872 286 L CB -0.047 42.014 42.059 0.003 0.000 0.992 286 L HN 0.135 nan 8.230 nan 0.000 0.447 287 S N 0.276 115.978 115.700 0.003 0.000 3.641 287 S HA -0.156 4.315 4.470 0.000 0.000 0.346 287 S C 0.153 174.755 174.600 0.004 0.000 1.074 287 S CA 0.504 58.706 58.200 0.003 0.000 1.026 287 S CB -1.645 61.557 63.200 0.004 0.000 0.908 287 S HN 0.298 nan 8.310 nan 0.000 0.479 288 L N 0.489 121.714 121.223 0.003 0.000 2.332 288 L HA 0.590 4.930 4.340 0.000 0.000 0.269 288 L C 0.648 177.519 176.870 0.002 0.000 1.016 288 L CA -0.755 54.087 54.840 0.003 0.000 0.809 288 L CB 1.115 43.176 42.059 0.003 0.000 1.280 288 L HN 0.177 nan 8.230 nan 0.000 0.447 289 E N 0.128 120.329 120.200 0.002 0.000 2.221 289 E HA 0.444 4.794 4.350 0.000 0.000 0.268 289 E C -1.304 175.296 176.600 0.000 0.000 0.933 289 E CA -0.855 55.545 56.400 0.000 0.000 0.809 289 E CB 2.749 32.449 29.700 -0.000 0.000 1.190 289 E HN 0.160 nan 8.360 nan 0.000 0.406 290 V N 1.844 121.757 119.914 -0.000 0.000 2.509 290 V HA 0.291 4.411 4.120 0.000 0.000 0.284 290 V C 0.202 176.294 176.094 -0.002 0.000 1.047 290 V CA -0.537 61.763 62.300 0.000 0.000 0.952 290 V CB 1.212 33.036 31.823 0.002 0.000 0.988 290 V HN 0.782 nan 8.190 nan 0.000 0.469 291 A N 4.363 127.181 122.820 -0.004 0.000 2.440 291 A HA 0.509 4.830 4.320 0.000 0.000 0.251 291 A C 0.766 178.344 177.584 -0.011 0.000 1.089 291 A CA 0.033 52.063 52.037 -0.011 0.000 0.779 291 A CB 0.102 19.090 19.000 -0.019 0.000 1.022 291 A HN 1.105 nan 8.150 nan 0.000 0.492 292 S N 2.647 118.339 115.700 -0.014 0.000 2.614 292 S HA 0.369 4.840 4.470 0.000 0.000 0.265 292 S C -1.937 172.652 174.600 -0.019 0.000 1.303 292 S CA -0.826 57.366 58.200 -0.013 0.000 1.000 292 S CB 0.445 63.637 63.200 -0.013 0.000 0.935 292 S HN 0.434 nan 8.310 nan 0.000 0.551 293 P HA -0.091 nan 4.420 nan 0.000 0.216 293 P C 1.641 178.921 177.300 -0.033 0.000 1.153 293 P CA 2.053 65.140 63.100 -0.022 0.000 0.858 293 P CB -0.290 31.404 31.700 -0.011 0.000 0.789 294 A N -0.124 122.680 122.820 -0.028 0.000 1.908 294 A HA -0.262 4.058 4.320 0.000 0.000 0.218 294 A C 2.133 179.693 177.584 -0.039 0.000 1.181 294 A CA 1.894 53.912 52.037 -0.033 0.000 0.627 294 A CB -1.267 17.717 19.000 -0.026 0.000 0.818 294 A HN 0.204 nan 8.150 nan 0.000 0.445 295 E N -0.345 119.834 120.200 -0.036 0.000 2.072 295 E HA -0.059 4.291 4.350 0.000 0.000 0.191 295 E C 2.314 178.880 176.600 -0.057 0.000 0.985 295 E CA 0.883 57.259 56.400 -0.040 0.000 0.801 295 E CB -0.290 29.392 29.700 -0.030 0.000 0.750 295 E HN 0.623 nan 8.360 nan 0.000 0.452 296 A N 1.527 124.307 122.820 -0.067 0.000 1.902 296 A HA -0.203 4.117 4.320 0.000 0.000 0.217 296 A C 2.050 179.560 177.584 -0.124 0.000 1.181 296 A CA 1.302 53.276 52.037 -0.106 0.000 0.623 296 A CB -0.389 18.549 19.000 -0.103 0.000 0.818 296 A HN 0.074 nan 8.150 nan 0.000 0.443 297 R N -0.559 119.885 120.500 -0.093 0.000 2.091 297 R HA -0.061 4.279 4.340 0.000 0.000 0.238 297 R C 0.801 177.050 176.300 -0.086 0.000 1.136 297 R CA 1.292 57.338 56.100 -0.091 0.000 0.959 297 R CB -0.799 29.460 30.300 -0.069 0.000 0.856 297 R HN 0.477 nan 8.270 nan 0.000 0.437 301 G N 2.113 110.860 108.800 -0.090 0.000 2.295 301 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 301 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 301 G C 0.054 174.908 174.900 -0.077 0.000 1.055 301 G CA 0.435 45.492 45.100 -0.072 0.000 0.922 301 G HN 0.227 nan 8.290 nan 0.000 0.503 302 L N -0.954 120.216 121.223 -0.088 0.000 2.439 302 L HA 0.370 4.710 4.340 0.000 0.000 0.261 302 L C 1.921 178.744 176.870 -0.079 0.000 1.153 302 L CA -0.159 54.626 54.840 -0.091 0.000 0.808 302 L CB 0.792 42.792 42.059 -0.098 0.000 1.126 302 L HN 0.407 nan 8.230 nan 0.000 0.460 303 K N 0.698 121.049 120.400 -0.082 0.000 2.366 303 K HA 0.284 4.604 4.320 0.000 0.000 0.198 303 K C 0.520 177.075 176.600 -0.075 0.000 1.044 303 K CA 0.605 56.847 56.287 -0.076 0.000 0.973 303 K CB 0.154 32.605 32.500 -0.082 0.000 0.767 303 K HN 0.773 nan 8.250 nan 0.000 0.475 304 G N 1.383 110.137 108.800 -0.076 0.000 2.528 304 G HA2 -0.081 3.879 3.960 0.000 0.000 0.681 304 G HA3 -0.081 3.879 3.960 0.000 0.000 0.681 304 G C -2.672 172.176 174.900 -0.087 0.000 1.340 304 G CA -0.539 44.517 45.100 -0.074 0.000 0.855 304 G HN -0.118 nan 8.290 nan 0.000 0.649 305 P HA -0.055 nan 4.420 nan 0.000 0.223 305 P C 1.023 178.239 177.300 -0.141 0.000 1.151 305 P CA 1.133 64.180 63.100 -0.087 0.000 0.787 305 P CB 0.342 32.011 31.700 -0.051 0.000 0.788 306 Q N -0.895 118.830 119.800 -0.125 0.000 2.360 306 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 306 Q C 0.478 176.379 176.000 -0.164 0.000 0.915 306 Q CA 0.329 56.046 55.803 -0.142 0.000 0.943 306 Q CB -0.162 28.518 28.738 -0.097 0.000 1.064 306 Q HN 0.308 nan 8.270 nan 0.000 0.511 307 N N 0.969 119.572 118.700 -0.162 0.000 2.558 307 N HA 0.089 4.829 4.740 0.000 0.000 0.281 307 N C -0.215 175.182 175.510 -0.189 0.000 1.219 307 N CA 0.087 53.047 53.050 -0.151 0.000 0.942 307 N CB 0.968 39.389 38.487 -0.111 0.000 1.241 307 N HN 0.030 nan 8.380 nan 0.000 0.511 308 V N -2.118 117.618 119.914 -0.297 0.000 2.914 308 V HA 0.515 4.635 4.120 0.000 0.000 0.314 308 V C 0.342 176.201 176.094 -0.393 0.000 1.084 308 V CA -1.170 60.897 62.300 -0.388 0.000 0.963 308 V CB 2.191 33.589 31.823 -0.709 0.000 1.025 308 V HN -0.102 nan 8.190 nan 0.000 0.432 309 N N 2.186 120.767 118.700 -0.199 0.000 3.052 309 N HA 0.425 5.165 4.740 0.000 0.000 0.302 309 N C -0.802 174.797 175.510 0.150 0.000 1.332 309 N CA -0.338 52.656 53.050 -0.094 0.000 1.129 309 N CB -0.812 37.583 38.487 -0.153 0.000 1.436 309 N HN 0.749 nan 8.380 nan 0.000 0.536 310 F N 0.000 119.984 119.950 0.057 0.000 2.286 310 F HA 0.000 4.527 4.527 0.000 0.000 0.279 310 F CA 0.000 58.052 58.000 0.086 0.000 1.383 310 F CB 0.000 39.057 39.000 0.096 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574