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 1jdz_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAXXXX XXXXEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.294 177.300 -0.010 0.000 1.155 3 P CA 0.000 63.112 63.100 0.020 0.000 0.800 3 P CB 0.000 31.709 31.700 0.014 0.000 0.726 4 V N -2.491 117.407 119.914 -0.027 0.000 3.528 4 V HA 0.206 4.326 4.120 -0.000 0.000 0.294 4 V C 0.775 176.666 176.094 -0.339 0.000 1.404 4 V CA 0.934 63.127 62.300 -0.179 0.000 1.065 4 V CB -0.532 31.143 31.823 -0.247 0.000 0.904 4 V HN 0.599 nan 8.190 nan 0.000 0.435 5 H N 0.691 119.713 119.070 -0.079 0.000 2.393 5 H HA 0.495 5.051 4.556 -0.000 0.000 0.301 5 H C 0.715 175.988 175.328 -0.091 0.000 1.019 5 H CA 0.421 56.405 56.048 -0.107 0.000 1.311 5 H CB 0.364 29.976 29.762 -0.251 0.000 1.475 5 H HN 0.318 nan 8.280 nan 0.000 0.572 6 I N 2.629 123.208 120.570 0.016 0.000 2.301 6 I HA 0.049 4.219 4.170 -0.000 0.000 0.292 6 I C 0.192 176.307 176.117 -0.003 0.000 1.046 6 I CA 0.061 61.358 61.300 -0.005 0.000 1.282 6 I CB 1.338 39.317 38.000 -0.035 0.000 1.409 6 I HN 0.224 nan 8.210 nan 0.000 0.484 7 L N 6.058 127.281 121.223 0.000 0.000 2.591 7 L HA 0.255 4.595 4.340 -0.000 0.000 0.228 7 L C 1.505 178.369 176.870 -0.011 0.000 1.133 7 L CA -0.184 54.651 54.840 -0.009 0.000 0.880 7 L CB -0.374 41.679 42.059 -0.009 0.000 1.033 7 L HN 0.689 nan 8.230 nan 0.000 0.450 8 A N 0.911 123.724 122.820 -0.011 0.000 2.577 8 A HA 0.030 4.350 4.320 -0.000 0.000 0.233 8 A C 0.463 178.040 177.584 -0.011 0.000 1.076 8 A CA 0.407 52.435 52.037 -0.014 0.000 0.767 8 A CB 0.117 19.108 19.000 -0.015 0.000 1.017 8 A HN 0.233 nan 8.150 nan 0.000 0.511 9 K N 0.729 121.123 120.400 -0.010 0.000 2.118 9 K HA 0.186 4.506 4.320 -0.000 0.000 0.264 9 K C 0.191 176.787 176.600 -0.006 0.000 1.000 9 K CA -0.554 55.729 56.287 -0.007 0.000 0.929 9 K CB 0.986 33.482 32.500 -0.006 0.000 1.021 9 K HN 0.697 nan 8.250 nan 0.000 0.463 10 K N 0.703 121.101 120.400 -0.005 0.000 2.451 10 K HA -0.029 4.290 4.320 -0.000 0.000 0.280 10 K C 0.485 177.082 176.600 -0.005 0.000 1.020 10 K CA 1.063 57.348 56.287 -0.004 0.000 1.008 10 K CB 0.132 32.631 32.500 -0.001 0.000 0.917 10 K HN 0.840 nan 8.250 nan 0.000 0.478 11 G N 3.362 112.157 108.800 -0.008 0.000 2.159 11 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 11 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 11 G C 0.443 175.339 174.900 -0.006 0.000 0.986 11 G CA 0.346 45.442 45.100 -0.007 0.000 0.651 11 G HN 0.752 nan 8.290 nan 0.000 0.523 12 E N -0.957 119.239 120.200 -0.007 0.000 2.562 12 E HA 0.420 4.770 4.350 -0.000 0.000 0.214 12 E C 0.214 176.811 176.600 -0.006 0.000 0.979 12 E CA 0.163 56.560 56.400 -0.005 0.000 1.002 12 E CB 0.869 30.565 29.700 -0.006 0.000 1.048 12 E HN 0.261 nan 8.360 nan 0.000 0.488 13 V N 1.454 121.360 119.914 -0.013 0.000 2.495 13 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 13 V C 0.094 176.167 176.094 -0.036 0.000 1.031 13 V CA -0.739 61.549 62.300 -0.019 0.000 0.871 13 V CB 1.452 33.261 31.823 -0.023 0.000 0.988 13 V HN 0.211 nan 8.190 nan 0.000 0.432 14 A N 3.194 125.989 122.820 -0.042 0.000 2.296 14 A HA 0.452 4.772 4.320 -0.000 0.000 0.264 14 A C 0.936 178.453 177.584 -0.113 0.000 1.097 14 A CA -0.153 51.847 52.037 -0.060 0.000 0.811 14 A CB 0.263 19.234 19.000 -0.047 0.000 1.072 14 A HN 0.931 nan 8.150 nan 0.000 0.495 15 E N -0.157 119.973 120.200 -0.116 0.000 2.158 15 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 15 E C 0.054 176.508 176.600 -0.243 0.000 0.982 15 E CA 0.709 57.009 56.400 -0.166 0.000 0.823 15 E CB 0.039 29.674 29.700 -0.108 0.000 0.766 15 E HN 0.526 nan 8.360 nan 0.000 0.468 16 R N 1.060 121.453 120.500 -0.178 0.000 2.255 16 R HA 0.375 4.715 4.340 -0.000 0.000 0.326 16 R C -1.124 175.074 176.300 -0.169 0.000 0.986 16 R CA -0.334 55.658 56.100 -0.181 0.000 0.847 16 R CB 1.767 32.005 30.300 -0.104 0.000 1.111 16 R HN -0.139 nan 8.270 nan 0.000 0.452 17 V N 4.383 124.173 119.914 -0.207 0.000 2.588 17 V HA 0.287 4.407 4.120 -0.000 0.000 0.304 17 V C -0.938 175.175 176.094 0.031 0.000 1.042 17 V CA -1.012 61.240 62.300 -0.080 0.000 0.877 17 V CB 1.974 33.763 31.823 -0.057 0.000 0.996 17 V HN 0.481 nan 8.190 nan 0.000 0.425 18 L N 7.125 128.378 121.223 0.049 0.000 2.257 18 L HA 0.714 5.054 4.340 -0.000 0.000 0.290 18 L C -0.209 176.750 176.870 0.147 0.000 1.044 18 L CA -0.117 54.771 54.840 0.079 0.000 0.810 18 L CB 1.392 43.458 42.059 0.012 0.000 1.193 18 L HN 0.608 nan 8.230 nan 0.000 0.425 19 V N 5.207 125.245 119.914 0.207 0.000 2.417 19 V HA 0.888 5.008 4.120 -0.000 0.000 0.291 19 V C -0.302 175.924 176.094 0.221 0.000 1.024 19 V CA -0.463 61.978 62.300 0.234 0.000 0.861 19 V CB 1.307 33.306 31.823 0.293 0.000 0.985 19 V HN 0.726 nan 8.190 nan 0.000 0.436 20 V N 1.969 121.924 119.914 0.068 0.000 3.001 20 V HA 0.926 5.045 4.120 -0.000 0.000 0.314 20 V C 0.969 176.717 176.094 -0.576 0.000 1.099 20 V CA 0.238 62.475 62.300 -0.104 0.000 0.989 20 V CB 1.512 33.327 31.823 -0.014 0.000 1.040 20 V HN 0.962 nan 8.190 nan 0.000 0.434 21 G N 0.398 108.793 108.800 -0.676 0.000 2.453 21 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.215 21 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.215 21 G C 0.330 175.032 174.900 -0.331 0.000 1.147 21 G CA 0.736 45.375 45.100 -0.768 0.000 0.802 21 G HN 0.809 nan 8.290 nan 0.000 0.535 22 D N 0.263 120.536 120.400 -0.212 0.000 2.295 22 D HA 0.300 4.940 4.640 -0.000 0.000 0.248 22 D C -1.385 174.857 176.300 -0.096 0.000 1.154 22 D CA -2.433 51.486 54.000 -0.136 0.000 0.857 22 D CB 2.001 42.740 40.800 -0.102 0.000 1.117 22 D HN -0.068 nan 8.370 nan 0.000 0.468 23 P HA -0.060 nan 4.420 nan 0.000 0.216 23 P C 1.272 178.576 177.300 0.006 0.000 1.150 23 P CA 1.183 64.257 63.100 -0.044 0.000 0.843 23 P CB 0.219 31.871 31.700 -0.079 0.000 0.787 24 G N -0.334 108.456 108.800 -0.018 0.000 2.408 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 24 G C 1.753 176.651 174.900 -0.003 0.000 1.150 24 G CA 0.518 45.614 45.100 -0.005 0.000 0.776 24 G HN 0.222 nan 8.290 nan 0.000 0.542 25 R N 0.459 120.951 120.500 -0.013 0.000 2.075 25 R HA 0.077 4.417 4.340 -0.000 0.000 0.232 25 R C 2.861 179.169 176.300 0.014 0.000 1.126 25 R CA 1.341 57.439 56.100 -0.003 0.000 0.963 25 R CB -0.362 29.928 30.300 -0.017 0.000 0.858 25 R HN 0.259 nan 8.270 nan 0.000 0.435 26 A N 1.272 124.114 122.820 0.036 0.000 1.892 26 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 26 A C 2.210 179.786 177.584 -0.014 0.000 1.188 26 A CA 1.754 53.841 52.037 0.083 0.000 0.631 26 A CB -0.651 18.459 19.000 0.184 0.000 0.822 26 A HN 0.428 nan 8.150 nan 0.000 0.447 27 R N -0.939 119.565 120.500 0.008 0.000 2.081 27 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 27 R C 2.083 178.264 176.300 -0.198 0.000 1.131 27 R CA 1.620 57.616 56.100 -0.174 0.000 0.960 27 R CB -0.428 29.887 30.300 0.026 0.000 0.856 27 R HN 0.439 nan 8.270 nan 0.000 0.436 28 L N 1.006 122.178 121.223 -0.085 0.000 2.042 28 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 28 L C 1.870 178.698 176.870 -0.071 0.000 1.076 28 L CA 1.750 56.554 54.840 -0.060 0.000 0.749 28 L CB -0.320 41.729 42.059 -0.017 0.000 0.893 28 L HN 0.255 nan 8.230 nan 0.000 0.432 29 L N -0.724 120.460 121.223 -0.064 0.000 2.313 29 L HA -0.075 4.265 4.340 -0.000 0.000 0.214 29 L C 2.550 179.355 176.870 -0.108 0.000 1.119 29 L CA 0.934 55.744 54.840 -0.050 0.000 0.809 29 L CB -0.735 41.328 42.059 0.006 0.000 0.933 29 L HN 0.475 nan 8.230 nan 0.000 0.449 30 S N -1.481 114.078 115.700 -0.235 0.000 2.440 30 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 30 S C 1.820 176.317 174.600 -0.172 0.000 1.010 30 S CA 1.641 59.658 58.200 -0.304 0.000 0.972 30 S CB -0.764 61.934 63.200 -0.837 0.000 0.774 30 S HN 0.344 nan 8.310 nan 0.000 0.501 31 T N 2.289 116.759 114.554 -0.141 0.000 2.977 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.271 31 T C 1.314 176.003 174.700 -0.018 0.000 1.105 31 T CA 0.950 63.007 62.100 -0.071 0.000 1.116 31 T CB -0.419 68.414 68.868 -0.058 0.000 0.878 31 T HN 0.409 nan 8.240 nan 0.000 0.509 32 L N 0.121 121.344 121.223 0.000 0.000 2.558 32 L HA 0.282 4.622 4.340 -0.000 0.000 0.225 32 L C 0.500 177.461 176.870 0.152 0.000 1.128 32 L CA 0.148 55.031 54.840 0.072 0.000 0.868 32 L CB -0.139 41.959 42.059 0.065 0.000 1.006 32 L HN 0.180 nan 8.230 nan 0.000 0.454 33 L N -0.383 120.894 121.223 0.089 0.000 2.399 33 L HA 0.273 4.613 4.340 -0.000 0.000 0.265 33 L C 0.090 177.002 176.870 0.070 0.000 1.089 33 L CA -0.539 54.375 54.840 0.124 0.000 0.802 33 L CB 0.869 42.971 42.059 0.071 0.000 1.180 33 L HN 0.059 nan 8.230 nan 0.000 0.454 34 Q N 1.550 121.388 119.800 0.064 0.000 2.279 34 Q HA 0.114 4.454 4.340 -0.000 0.000 0.256 34 Q C -0.032 175.986 176.000 0.029 0.000 0.937 34 Q CA -0.195 55.623 55.803 0.025 0.000 0.933 34 Q CB 0.685 29.425 28.738 0.004 0.000 1.189 34 Q HN 0.570 nan 8.270 nan 0.000 0.417 35 N N 1.976 120.688 118.700 0.021 0.000 2.705 35 N HA -0.138 4.602 4.740 -0.000 0.000 0.255 35 N C -2.390 173.146 175.510 0.043 0.000 1.008 35 N CA -0.690 52.376 53.050 0.026 0.000 0.742 35 N CB -0.176 38.324 38.487 0.021 0.000 0.906 35 N HN 0.345 nan 8.380 nan 0.000 0.541 36 P HA 0.095 nan 4.420 nan 0.000 0.266 36 P C -0.693 176.683 177.300 0.126 0.000 1.195 36 P CA 0.517 63.668 63.100 0.085 0.000 0.768 36 P CB 0.601 32.325 31.700 0.041 0.000 0.838 37 K N 2.494 122.991 120.400 0.162 0.000 2.471 37 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 37 K C -0.860 175.820 176.600 0.133 0.000 0.938 37 K CA -1.058 55.307 56.287 0.131 0.000 0.796 37 K CB 1.930 34.470 32.500 0.067 0.000 1.161 37 K HN 0.311 nan 8.250 nan 0.000 0.425 38 L N 3.503 124.765 121.223 0.065 0.000 2.456 38 L HA 0.099 4.439 4.340 -0.000 0.000 0.277 38 L C 1.042 177.824 176.870 -0.146 0.000 1.124 38 L CA 0.751 55.465 54.840 -0.210 0.000 0.880 38 L CB 0.331 42.263 42.059 -0.211 0.000 1.192 38 L HN 0.812 nan 8.230 nan 0.000 0.463 39 T N 0.799 115.257 114.554 -0.160 0.000 3.044 39 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 39 T C 0.633 175.283 174.700 -0.084 0.000 1.081 39 T CA -0.097 61.953 62.100 -0.084 0.000 1.040 39 T CB -0.291 68.551 68.868 -0.043 0.000 0.962 39 T HN 0.611 nan 8.240 nan 0.000 0.506 40 N N 0.544 119.168 118.700 -0.127 0.000 2.555 40 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 40 N C -0.646 174.813 175.510 -0.084 0.000 1.135 40 N CA -0.242 52.765 53.050 -0.073 0.000 0.925 40 N CB 2.187 40.661 38.487 -0.022 0.000 1.662 40 N HN 0.428 nan 8.380 nan 0.000 0.489 41 E N 1.306 121.486 120.200 -0.034 0.000 2.603 41 E HA 0.049 4.399 4.350 -0.000 0.000 0.224 41 E C -0.453 176.169 176.600 0.035 0.000 0.896 41 E CA -0.395 55.993 56.400 -0.021 0.000 1.224 41 E CB 0.027 29.703 29.700 -0.040 0.000 1.206 41 E HN 0.410 nan 8.360 nan 0.000 0.576 42 N N 2.340 121.075 118.700 0.058 0.000 2.356 42 N HA -0.089 4.651 4.740 -0.000 0.000 0.252 42 N C -0.067 175.563 175.510 0.201 0.000 1.241 42 N CA 0.815 53.920 53.050 0.092 0.000 0.861 42 N CB 0.207 38.736 38.487 0.070 0.000 1.075 42 N HN 0.266 nan 8.380 nan 0.000 0.461 43 R N 1.952 122.549 120.500 0.162 0.000 3.946 43 R HA -0.244 4.096 4.340 -0.000 0.000 0.329 43 R C 0.968 177.293 176.300 0.043 0.000 1.209 43 R CA 0.929 57.154 56.100 0.208 0.000 0.909 43 R CB -1.889 28.682 30.300 0.452 0.000 1.355 43 R HN 1.019 nan 8.270 nan 0.000 0.539 44 G N -1.011 107.780 108.800 -0.015 0.000 2.199 44 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 44 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 44 G C 0.104 174.863 174.900 -0.234 0.000 0.982 44 G CA 0.216 45.213 45.100 -0.171 0.000 0.632 44 G HN 0.265 nan 8.290 nan 0.000 0.529 45 F N 2.423 122.369 119.950 -0.006 0.000 2.651 45 F HA 0.463 4.990 4.527 -0.000 0.000 0.347 45 F C 1.377 177.157 175.800 -0.033 0.000 1.284 45 F CA -0.395 57.599 58.000 -0.009 0.000 1.175 45 F CB 0.098 39.103 39.000 0.008 0.000 1.542 45 F HN 0.014 nan 8.300 nan 0.000 0.661 46 L N 3.198 124.451 121.223 0.051 0.000 2.513 46 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 46 L C -0.123 176.732 176.870 -0.026 0.000 1.187 46 L CA -0.221 54.596 54.840 -0.038 0.000 0.895 46 L CB 0.173 42.237 42.059 0.009 0.000 1.147 46 L HN 0.145 nan 8.230 nan 0.000 0.483 47 V N 4.317 124.129 119.914 -0.171 0.000 2.483 47 V HA 0.391 4.511 4.120 -0.000 0.000 0.297 47 V C -0.812 175.153 176.094 -0.214 0.000 1.027 47 V CA -0.638 61.615 62.300 -0.078 0.000 0.855 47 V CB 1.537 33.348 31.823 -0.020 0.000 0.995 47 V HN 0.392 nan 8.190 nan 0.000 0.424 48 Y N 1.642 121.959 120.300 0.029 0.000 2.429 48 Y HA 0.716 5.266 4.550 -0.000 0.000 0.342 48 Y C 0.579 176.489 175.900 0.016 0.000 1.004 48 Y CA -0.680 57.433 58.100 0.021 0.000 1.075 48 Y CB 2.450 40.922 38.460 0.020 0.000 1.214 48 Y HN 0.505 nan 8.280 nan 0.000 0.455 49 T N 1.854 116.507 114.554 0.166 0.000 2.848 49 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 49 T C -0.061 174.692 174.700 0.089 0.000 0.995 49 T CA -0.675 61.483 62.100 0.095 0.000 0.970 49 T CB 1.535 70.433 68.868 0.050 0.000 0.976 49 T HN 0.976 nan 8.240 nan 0.000 0.441 50 G N 1.972 110.815 108.800 0.070 0.000 2.650 50 G HA2 0.650 4.610 3.960 -0.000 0.000 0.310 50 G HA3 0.650 4.610 3.960 -0.000 0.000 0.310 50 G C -1.754 173.183 174.900 0.061 0.000 1.270 50 G CA -0.780 44.358 45.100 0.064 0.000 0.810 50 G HN 0.555 nan 8.290 nan 0.000 0.493 51 K N -0.998 119.443 120.400 0.069 0.000 2.295 51 K HA 0.656 4.976 4.320 -0.000 0.000 0.239 51 K C -2.025 174.665 176.600 0.151 0.000 0.991 51 K CA -0.806 55.528 56.287 0.078 0.000 0.845 51 K CB 2.780 35.303 32.500 0.037 0.000 1.197 51 K HN 0.533 nan 8.250 nan 0.000 0.441 52 Y N 0.753 121.039 120.300 -0.023 0.000 2.357 52 Y HA 0.072 4.622 4.550 -0.000 0.000 0.319 52 Y C -1.025 174.855 175.900 -0.033 0.000 1.225 52 Y CA -0.647 57.434 58.100 -0.031 0.000 1.095 52 Y CB 1.115 39.554 38.460 -0.036 0.000 1.302 52 Y HN 0.761 nan 8.280 nan 0.000 0.429 53 N N 3.848 122.392 118.700 -0.261 0.000 2.727 53 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 53 N C 0.734 176.222 175.510 -0.037 0.000 1.048 53 N CA 2.061 55.029 53.050 -0.137 0.000 0.714 53 N CB -1.091 37.387 38.487 -0.015 0.000 0.959 53 N HN 1.525 nan 8.380 nan 0.000 0.544 54 G N -1.433 107.343 108.800 -0.040 0.000 2.198 54 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 54 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 54 G C -0.159 174.745 174.900 0.007 0.000 1.025 54 G CA 0.819 45.909 45.100 -0.017 0.000 0.769 54 G HN 0.632 nan 8.290 nan 0.000 0.507 55 E N -0.762 119.457 120.200 0.032 0.000 2.340 55 E HA 0.657 5.007 4.350 -0.000 0.000 0.273 55 E C -0.044 176.581 176.600 0.042 0.000 0.891 55 E CA -0.388 56.032 56.400 0.032 0.000 0.757 55 E CB 1.220 30.942 29.700 0.037 0.000 1.231 55 E HN 0.067 nan 8.360 nan 0.000 0.439 56 T N 1.497 116.064 114.554 0.020 0.000 2.869 56 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 56 T C -0.734 173.971 174.700 0.009 0.000 0.987 56 T CA -0.333 61.778 62.100 0.018 0.000 1.109 56 T CB 0.513 69.384 68.868 0.005 0.000 0.932 56 T HN 0.200 nan 8.240 nan 0.000 0.518 57 V N 2.430 122.353 119.914 0.016 0.000 2.971 57 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 57 V C -0.411 175.687 176.094 0.007 0.000 1.130 57 V CA -0.910 61.386 62.300 -0.008 0.000 0.964 57 V CB 2.705 34.514 31.823 -0.024 0.000 1.029 57 V HN 0.905 nan 8.190 nan 0.000 0.427 58 S N 3.527 119.226 115.700 -0.002 0.000 2.532 58 S HA 0.759 5.229 4.470 -0.000 0.000 0.301 58 S C -0.702 173.929 174.600 0.051 0.000 1.083 58 S CA -0.517 57.704 58.200 0.035 0.000 1.025 58 S CB 1.624 64.838 63.200 0.023 0.000 1.056 58 S HN 0.529 nan 8.310 nan 0.000 0.494 59 I N 2.188 122.820 120.570 0.104 0.000 2.389 59 I HA 0.621 4.791 4.170 -0.000 0.000 0.288 59 I C -0.149 176.065 176.117 0.162 0.000 0.999 59 I CA -0.530 60.843 61.300 0.120 0.000 1.129 59 I CB 1.470 39.537 38.000 0.113 0.000 1.288 59 I HN 0.663 nan 8.210 nan 0.000 0.444 60 A N 4.181 127.087 122.820 0.144 0.000 2.401 60 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 60 A C -0.359 177.307 177.584 0.135 0.000 1.075 60 A CA -0.525 51.598 52.037 0.144 0.000 0.746 60 A CB 1.455 20.537 19.000 0.137 0.000 1.277 60 A HN 0.575 nan 8.150 nan 0.000 0.425 61 T N 1.428 116.067 114.554 0.143 0.000 2.806 61 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 61 T C 0.618 175.469 174.700 0.252 0.000 0.966 61 T CA 0.313 62.469 62.100 0.094 0.000 1.060 61 T CB 0.428 69.328 68.868 0.052 0.000 0.927 61 T HN 0.848 nan 8.240 nan 0.000 0.485 62 H N 0.430 119.609 119.070 0.180 0.000 2.893 62 H HA 0.538 5.094 4.556 -0.000 0.000 0.270 62 H C 1.008 176.477 175.328 0.235 0.000 1.095 62 H CA -0.170 56.007 56.048 0.214 0.000 1.186 62 H CB -0.245 29.550 29.762 0.055 0.000 1.562 62 H HN 0.936 nan 8.280 nan 0.000 0.536 63 G N 0.786 109.669 108.800 0.137 0.000 2.645 63 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 63 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 63 G C -0.519 174.486 174.900 0.175 0.000 1.331 63 G CA -0.105 45.037 45.100 0.071 0.000 0.890 63 G HN 0.413 nan 8.290 nan 0.000 0.572 64 I N 1.773 122.397 120.570 0.091 0.000 2.404 64 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 64 I C 0.813 176.960 176.117 0.049 0.000 0.992 64 I CA 0.310 61.652 61.300 0.069 0.000 1.149 64 I CB 1.209 39.206 38.000 -0.005 0.000 1.315 64 I HN 2.123 nan 8.210 nan 0.000 0.446 65 G N 3.529 112.340 108.800 0.019 0.000 2.663 65 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 65 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 65 G C 0.517 175.376 174.900 -0.068 0.000 1.246 65 G CA -0.445 44.642 45.100 -0.022 0.000 0.795 65 G HN 0.973 nan 8.290 nan 0.000 0.627 66 G N 0.719 109.465 108.800 -0.091 0.000 2.491 66 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.218 66 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.218 66 G C 0.177 174.999 174.900 -0.131 0.000 1.180 66 G CA 2.196 47.207 45.100 -0.148 0.000 0.774 66 G HN 0.717 nan 8.290 nan 0.000 0.562 67 P HA -0.099 nan 4.420 nan 0.000 0.216 67 P C 2.307 179.570 177.300 -0.062 0.000 1.153 67 P CA 1.837 64.903 63.100 -0.057 0.000 0.858 67 P CB -0.094 31.590 31.700 -0.026 0.000 0.789 68 S N -1.149 114.534 115.700 -0.028 0.000 2.345 68 S HA -0.130 4.340 4.470 -0.000 0.000 0.220 68 S C 1.869 176.444 174.600 -0.041 0.000 1.031 68 S CA 0.900 59.110 58.200 0.017 0.000 0.996 68 S CB -1.023 62.260 63.200 0.139 0.000 0.882 68 S HN -0.002 nan 8.310 nan 0.000 0.445 69 I N 1.167 121.686 120.570 -0.084 0.000 2.361 69 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 69 I C 2.300 178.291 176.117 -0.210 0.000 1.133 69 I CA 1.245 62.431 61.300 -0.190 0.000 1.413 69 I CB -0.422 37.319 38.000 -0.431 0.000 1.073 69 I HN 0.390 nan 8.210 nan 0.000 0.424 70 A N 1.031 123.747 122.820 -0.174 0.000 1.877 70 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 70 A C 2.241 179.763 177.584 -0.103 0.000 1.186 70 A CA 1.838 53.801 52.037 -0.124 0.000 0.620 70 A CB -0.878 18.091 19.000 -0.052 0.000 0.822 70 A HN 0.515 nan 8.150 nan 0.000 0.443 71 I N -0.519 119.954 120.570 -0.162 0.000 2.142 71 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 71 I C 2.397 178.343 176.117 -0.285 0.000 1.078 71 I CA 1.315 62.463 61.300 -0.253 0.000 1.343 71 I CB -0.296 37.422 38.000 -0.470 0.000 1.046 71 I HN 0.170 nan 8.210 nan 0.000 0.405 72 V N 1.035 120.755 119.914 -0.324 0.000 2.295 72 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 72 V C 2.364 178.308 176.094 -0.249 0.000 1.049 72 V CA 1.720 63.840 62.300 -0.300 0.000 1.024 72 V CB -0.519 31.177 31.823 -0.212 0.000 0.648 72 V HN 0.361 nan 8.190 nan 0.000 0.447 73 L N -0.503 120.527 121.223 -0.321 0.000 2.046 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 73 L C 2.739 179.341 176.870 -0.446 0.000 1.077 73 L CA 1.488 55.979 54.840 -0.582 0.000 0.747 73 L CB -0.672 40.986 42.059 -0.669 0.000 0.896 73 L HN 0.347 nan 8.230 nan 0.000 0.432 74 E N 0.209 120.334 120.200 -0.125 0.000 2.110 74 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 74 E C 2.025 178.634 176.600 0.014 0.000 0.988 74 E CA 1.273 57.721 56.400 0.080 0.000 0.804 74 E CB -0.053 29.731 29.700 0.140 0.000 0.745 74 E HN 0.610 nan 8.360 nan 0.000 0.458 75 E N 0.477 120.648 120.200 -0.049 0.000 2.112 75 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 75 E C 2.385 178.966 176.600 -0.032 0.000 0.979 75 E CA 0.281 56.664 56.400 -0.027 0.000 0.814 75 E CB -0.017 29.660 29.700 -0.039 0.000 0.762 75 E HN 0.200 nan 8.360 nan 0.000 0.460 76 L N 0.876 122.066 121.223 -0.056 0.000 2.046 76 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 76 L C 2.646 179.503 176.870 -0.022 0.000 1.077 76 L CA 1.038 55.874 54.840 -0.007 0.000 0.747 76 L CB -0.500 41.617 42.059 0.096 0.000 0.896 76 L HN 0.130 nan 8.230 nan 0.000 0.432 77 A N -0.207 122.570 122.820 -0.072 0.000 1.908 77 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 77 A C 2.271 179.867 177.584 0.020 0.000 1.181 77 A CA 1.800 53.779 52.037 -0.096 0.000 0.627 77 A CB -0.506 18.385 19.000 -0.181 0.000 0.818 77 A HN 0.368 nan 8.150 nan 0.000 0.445 78 M N -0.807 118.818 119.600 0.043 0.000 2.279 78 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 78 M C 1.331 177.646 176.300 0.025 0.000 1.062 78 M CA 1.026 56.357 55.300 0.053 0.000 1.099 78 M CB -0.246 32.385 32.600 0.051 0.000 1.394 78 M HN 0.318 nan 8.290 nan 0.000 0.426 79 L N -1.068 120.158 121.223 0.004 0.000 2.592 79 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 79 L C 1.308 178.167 176.870 -0.018 0.000 1.127 79 L CA 0.276 55.113 54.840 -0.006 0.000 0.884 79 L CB -0.029 42.024 42.059 -0.011 0.000 1.065 79 L HN 0.575 nan 8.230 nan 0.000 0.457 80 G N -0.541 108.243 108.800 -0.025 0.000 2.229 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.189 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.189 80 G C 0.334 175.173 174.900 -0.101 0.000 1.000 80 G CA -0.197 44.877 45.100 -0.043 0.000 0.663 80 G HN 0.369 nan 8.290 nan 0.000 0.493 81 A N 0.529 123.253 122.820 -0.161 0.000 2.388 81 A HA 0.663 4.983 4.320 -0.000 0.000 0.257 81 A C 0.818 178.123 177.584 -0.466 0.000 1.095 81 A CA 0.873 52.697 52.037 -0.355 0.000 0.791 81 A CB 0.303 19.038 19.000 -0.441 0.000 1.029 81 A HN 1.228 nan 8.150 nan 0.000 0.489 82 N N -0.456 117.920 118.700 -0.539 0.000 2.036 82 N HA 0.166 4.906 4.740 -0.000 0.000 0.228 82 N C -1.110 174.217 175.510 -0.305 0.000 1.368 82 N CA 0.057 52.912 53.050 -0.325 0.000 0.846 82 N CB 0.581 39.053 38.487 -0.025 0.000 1.145 82 N HN 0.244 nan 8.380 nan 0.000 0.502 83 V N 1.555 121.121 119.914 -0.580 0.000 2.443 83 V HA 0.547 4.667 4.120 -0.000 0.000 0.293 83 V C -1.503 174.277 176.094 -0.523 0.000 1.021 83 V CA -0.565 61.538 62.300 -0.328 0.000 0.848 83 V CB 0.853 32.570 31.823 -0.176 0.000 0.998 83 V HN 0.064 nan 8.190 nan 0.000 0.424 84 F N 4.892 124.853 119.950 0.019 0.000 2.507 84 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 84 F C -0.021 175.818 175.800 0.066 0.000 1.116 84 F CA -0.691 57.319 58.000 0.017 0.000 0.930 84 F CB 1.941 40.940 39.000 -0.001 0.000 1.146 84 F HN 0.214 nan 8.300 nan 0.000 0.447 85 I N 3.773 124.486 120.570 0.237 0.000 2.439 85 I HA 0.336 4.506 4.170 -0.000 0.000 0.283 85 I C -0.272 175.974 176.117 0.214 0.000 1.023 85 I CA -0.851 60.564 61.300 0.190 0.000 1.100 85 I CB 1.365 39.426 38.000 0.102 0.000 1.238 85 I HN 0.464 nan 8.210 nan 0.000 0.445 86 R N 4.787 125.424 120.500 0.228 0.000 2.347 86 R HA 0.195 4.535 4.340 -0.000 0.000 0.304 86 R C -1.503 174.979 176.300 0.302 0.000 1.072 86 R CA -0.133 56.107 56.100 0.233 0.000 0.980 86 R CB 0.823 31.212 30.300 0.148 0.000 0.986 86 R HN 0.426 nan 8.270 nan 0.000 0.448 87 Y N 2.576 122.955 120.300 0.131 0.000 2.363 87 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 87 Y C -0.272 175.691 175.900 0.105 0.000 0.984 87 Y CA -0.628 57.544 58.100 0.119 0.000 1.248 87 Y CB 1.218 39.743 38.460 0.108 0.000 1.116 87 Y HN 0.737 nan 8.280 nan 0.000 0.470 88 G N 2.023 110.766 108.800 -0.095 0.000 3.058 88 G HA2 0.564 4.524 3.960 -0.000 0.000 0.282 88 G HA3 0.564 4.524 3.960 -0.000 0.000 0.282 88 G C -0.934 173.854 174.900 -0.188 0.000 1.248 88 G CA -0.455 44.555 45.100 -0.151 0.000 0.822 88 G HN 0.589 nan 8.290 nan 0.000 0.579 89 T N -3.038 111.455 114.554 -0.102 0.000 2.942 89 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 89 T C -0.437 174.247 174.700 -0.027 0.000 1.044 89 T CA -0.450 61.606 62.100 -0.074 0.000 1.023 89 T CB 2.052 70.880 68.868 -0.066 0.000 1.123 89 T HN 0.955 nan 8.240 nan 0.000 0.512 90 T N -0.767 113.777 114.554 -0.017 0.000 2.802 90 T HA 0.652 5.002 4.350 -0.000 0.000 0.311 90 T C -0.860 173.834 174.700 -0.010 0.000 1.405 90 T CA -0.369 61.728 62.100 -0.005 0.000 1.016 90 T CB 1.314 70.185 68.868 0.004 0.000 1.352 90 T HN 1.205 nan 8.240 nan 0.000 0.498 91 G N 1.345 110.139 108.800 -0.010 0.000 2.422 91 G HA2 0.654 4.614 3.960 -0.000 0.000 0.317 91 G HA3 0.654 4.614 3.960 -0.000 0.000 0.317 91 G C -0.013 174.878 174.900 -0.014 0.000 1.210 91 G CA -0.162 44.928 45.100 -0.017 0.000 0.930 91 G HN 0.982 nan 8.290 nan 0.000 0.468 92 A N 2.332 125.126 122.820 -0.042 0.000 2.462 92 A HA 0.453 4.773 4.320 -0.000 0.000 0.243 92 A C 1.032 178.579 177.584 -0.062 0.000 1.076 92 A CA -0.287 51.703 52.037 -0.079 0.000 0.773 92 A CB 0.411 19.324 19.000 -0.145 0.000 1.010 92 A HN 0.737 nan 8.150 nan 0.000 0.493 93 L N 2.235 123.416 121.223 -0.070 0.000 2.616 93 L HA 0.135 4.475 4.340 -0.000 0.000 0.229 93 L C 0.014 176.819 176.870 -0.109 0.000 1.110 93 L CA 0.110 54.927 54.840 -0.038 0.000 0.884 93 L CB 0.016 42.081 42.059 0.009 0.000 1.115 93 L HN 0.653 nan 8.230 nan 0.000 0.481 94 V N -5.140 114.631 119.914 -0.238 0.000 2.628 94 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 94 V C -2.102 173.742 176.094 -0.416 0.000 1.045 94 V CA -1.777 60.298 62.300 -0.374 0.000 0.905 94 V CB 1.464 32.875 31.823 -0.687 0.000 0.997 94 V HN -0.160 nan 8.190 nan 0.000 0.436 95 P HA -0.109 nan 4.420 nan 0.000 0.216 95 P C 1.279 178.496 177.300 -0.137 0.000 1.153 95 P CA 1.644 64.655 63.100 -0.148 0.000 0.848 95 P CB -0.194 31.488 31.700 -0.031 0.000 0.787 96 Y N -1.615 118.644 120.300 -0.069 0.000 2.680 96 Y HA 0.197 4.747 4.550 -0.000 0.000 0.303 96 Y C 0.519 176.335 175.900 -0.140 0.000 1.166 96 Y CA -0.648 57.411 58.100 -0.068 0.000 1.344 96 Y CB -1.436 37.002 38.460 -0.037 0.000 1.002 96 Y HN -0.118 nan 8.280 nan 0.000 0.537 97 I N 2.644 123.004 120.570 -0.350 0.000 2.336 97 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 97 I C -0.565 175.477 176.117 -0.125 0.000 0.991 97 I CA -0.685 60.400 61.300 -0.359 0.000 1.227 97 I CB 0.861 38.499 38.000 -0.604 0.000 1.366 97 I HN 0.139 nan 8.210 nan 0.000 0.466 98 N N 6.577 125.282 118.700 0.008 0.000 2.489 98 N HA 0.458 5.198 4.740 -0.000 0.000 0.284 98 N C -0.424 175.086 175.510 0.001 0.000 1.158 98 N CA -0.672 52.391 53.050 0.020 0.000 0.965 98 N CB 1.558 40.084 38.487 0.065 0.000 1.195 98 N HN 0.401 nan 8.380 nan 0.000 0.506 99 L N 0.541 121.756 121.223 -0.013 0.000 2.525 99 L HA 0.089 4.429 4.340 -0.000 0.000 0.278 99 L C 1.651 178.494 176.870 -0.045 0.000 1.218 99 L CA 0.462 55.283 54.840 -0.031 0.000 0.878 99 L CB -0.137 41.909 42.059 -0.021 0.000 1.127 99 L HN 0.915 nan 8.230 nan 0.000 0.492 100 G N 1.398 110.141 108.800 -0.095 0.000 2.225 100 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 100 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 100 G C 0.257 174.957 174.900 -0.333 0.000 0.988 100 G CA 0.007 45.011 45.100 -0.160 0.000 0.625 100 G HN 0.651 nan 8.290 nan 0.000 0.527 101 E N -0.691 119.385 120.200 -0.206 0.000 2.322 101 E HA 0.600 4.950 4.350 -0.000 0.000 0.257 101 E C -0.422 176.013 176.600 -0.275 0.000 1.155 101 E CA -0.567 55.739 56.400 -0.156 0.000 0.936 101 E CB 0.596 30.408 29.700 0.186 0.000 1.130 101 E HN 0.379 nan 8.360 nan 0.000 0.465 102 Y N -0.436 120.033 120.300 0.283 0.000 2.567 102 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 102 Y C 0.040 176.090 175.900 0.249 0.000 1.106 102 Y CA -0.890 57.349 58.100 0.232 0.000 1.157 102 Y CB 1.152 39.729 38.460 0.195 0.000 1.277 102 Y HN 0.219 nan 8.280 nan 0.000 0.490 103 I N 3.067 123.824 120.570 0.311 0.000 2.468 103 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 103 I C -1.088 175.107 176.117 0.131 0.000 1.039 103 I CA -0.466 60.978 61.300 0.242 0.000 1.074 103 I CB 1.419 39.524 38.000 0.175 0.000 1.228 103 I HN 0.436 nan 8.210 nan 0.000 0.436 104 I N 6.870 127.493 120.570 0.089 0.000 2.304 104 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 104 I C 0.019 176.182 176.117 0.077 0.000 1.018 104 I CA -0.714 60.577 61.300 -0.016 0.000 1.260 104 I CB 1.313 39.216 38.000 -0.162 0.000 1.390 104 I HN 0.198 nan 8.210 nan 0.000 0.475 105 V N 5.675 125.659 119.914 0.116 0.000 2.508 105 V HA 0.048 4.168 4.120 -0.000 0.000 0.281 105 V C 1.285 177.446 176.094 0.112 0.000 1.041 105 V CA 0.078 62.484 62.300 0.177 0.000 1.016 105 V CB 0.937 32.953 31.823 0.322 0.000 0.984 105 V HN 0.920 nan 8.190 nan 0.000 0.478 106 T N 0.245 114.860 114.554 0.102 0.000 3.023 106 T HA 0.517 4.867 4.350 -0.000 0.000 0.253 106 T C 0.614 175.326 174.700 0.020 0.000 1.038 106 T CA 0.368 62.489 62.100 0.035 0.000 0.962 106 T CB 0.501 69.411 68.868 0.070 0.000 1.018 106 T HN 1.184 nan 8.240 nan 0.000 0.521 107 G N -0.073 108.807 108.800 0.135 0.000 2.387 107 G HA2 0.581 4.541 3.960 -0.000 0.000 0.294 107 G HA3 0.581 4.541 3.960 -0.000 0.000 0.294 107 G C -2.056 173.049 174.900 0.341 0.000 1.509 107 G CA -0.405 44.815 45.100 0.200 0.000 0.806 107 G HN 0.615 nan 8.290 nan 0.000 0.546 108 A N 0.236 123.282 122.820 0.376 0.000 2.359 108 A HA 0.869 5.189 4.320 -0.000 0.000 0.303 108 A C 0.057 177.831 177.584 0.316 0.000 1.066 108 A CA -0.338 51.878 52.037 0.300 0.000 0.730 108 A CB 1.608 20.741 19.000 0.221 0.000 1.211 108 A HN 1.255 nan 8.150 nan 0.000 0.439 109 S N 0.850 116.714 115.700 0.273 0.000 2.610 109 S HA 0.784 5.254 4.470 -0.000 0.000 0.273 109 S C -0.792 174.032 174.600 0.373 0.000 1.274 109 S CA -0.095 58.271 58.200 0.277 0.000 1.023 109 S CB 0.599 63.959 63.200 0.267 0.000 0.962 109 S HN 1.041 nan 8.310 nan 0.000 0.523 110 Y N -0.999 119.375 120.300 0.122 0.000 2.641 110 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 110 Y C -1.206 174.755 175.900 0.101 0.000 1.174 110 Y CA -1.340 56.809 58.100 0.082 0.000 1.057 110 Y CB 0.458 38.789 38.460 -0.215 0.000 1.322 110 Y HN 0.400 nan 8.280 nan 0.000 0.457 111 N N 2.511 121.365 118.700 0.256 0.000 2.499 111 N HA 0.210 4.950 4.740 -0.000 0.000 0.281 111 N C -0.645 174.946 175.510 0.134 0.000 1.098 111 N CA -0.462 52.682 53.050 0.158 0.000 0.979 111 N CB 1.643 40.294 38.487 0.273 0.000 1.121 111 N HN 0.784 nan 8.380 nan 0.000 0.466 112 Q N 0.691 120.514 119.800 0.038 0.000 2.407 112 Q HA 0.710 5.050 4.340 -0.000 0.000 0.214 112 Q C 0.836 176.975 176.000 0.231 0.000 1.043 112 Q CA -0.655 55.232 55.803 0.141 0.000 0.983 112 Q CB 0.355 29.136 28.738 0.072 0.000 1.211 112 Q HN 0.752 nan 8.270 nan 0.000 0.564 113 G N -1.924 107.060 108.800 0.308 0.000 2.352 113 G HA2 0.340 4.300 3.960 -0.000 0.000 0.324 113 G HA3 0.340 4.300 3.960 -0.000 0.000 0.324 113 G C 0.432 175.546 174.900 0.357 0.000 1.249 113 G CA -0.163 45.089 45.100 0.254 0.000 1.053 113 G HN 1.358 nan 8.290 nan 0.000 0.492 114 G N -0.253 108.697 108.800 0.249 0.000 2.738 114 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.391 114 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.391 114 G C 1.793 176.815 174.900 0.203 0.000 1.049 114 G CA 2.526 47.754 45.100 0.214 0.000 0.855 114 G HN 1.990 nan 8.290 nan 0.000 0.757 115 L N -0.460 120.817 121.223 0.090 0.000 2.043 115 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 115 L C 2.924 179.791 176.870 -0.005 0.000 1.075 115 L CA 2.710 57.528 54.840 -0.037 0.000 0.752 115 L CB -0.351 41.572 42.059 -0.227 0.000 0.891 115 L HN 0.473 nan 8.230 nan 0.000 0.432 116 F N -1.542 118.518 119.950 0.183 0.000 2.146 116 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 116 F C 2.393 178.329 175.800 0.227 0.000 1.096 116 F CA 1.728 59.837 58.000 0.181 0.000 1.275 116 F CB -0.916 38.194 39.000 0.183 0.000 1.008 116 F HN 0.126 nan 8.300 nan 0.000 0.480 117 Y N 1.434 121.900 120.300 0.278 0.000 2.097 117 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 117 Y C 2.409 178.371 175.900 0.103 0.000 1.152 117 Y CA 1.757 59.960 58.100 0.172 0.000 1.136 117 Y CB -0.903 37.638 38.460 0.134 0.000 0.975 117 Y HN 0.120 nan 8.280 nan 0.000 0.498 118 Q N -1.554 118.230 119.800 -0.026 0.000 2.096 118 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 118 Q C 2.052 177.925 176.000 -0.211 0.000 0.982 118 Q CA 2.105 57.778 55.803 -0.216 0.000 0.850 118 Q CB -0.438 28.186 28.738 -0.190 0.000 0.901 118 Q HN 0.566 nan 8.270 nan 0.000 0.422 119 Y N 0.061 120.303 120.300 -0.097 0.000 2.243 119 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 119 Y C 1.920 177.782 175.900 -0.064 0.000 1.124 119 Y CA 0.842 58.888 58.100 -0.091 0.000 1.159 119 Y CB 0.149 38.544 38.460 -0.108 0.000 1.008 119 Y HN 0.027 nan 8.280 nan 0.000 0.527 120 L N -1.087 120.226 121.223 0.151 0.000 2.375 120 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 120 L C 0.928 177.816 176.870 0.031 0.000 1.108 120 L CA 0.513 55.418 54.840 0.109 0.000 0.830 120 L CB -0.009 42.160 42.059 0.182 0.000 0.959 120 L HN 0.167 nan 8.230 nan 0.000 0.457 121 R N -0.539 119.910 120.500 -0.085 0.000 3.603 121 R HA -0.151 4.189 4.340 -0.000 0.000 0.479 121 R C -0.273 175.989 176.300 -0.062 0.000 0.745 121 R CA 1.369 57.364 56.100 -0.175 0.000 1.476 121 R CB -2.023 28.231 30.300 -0.076 0.000 2.147 121 R HN 0.661 nan 8.270 nan 0.000 0.447 122 D N -1.236 119.239 120.400 0.125 0.000 2.838 122 D HA 0.181 4.821 4.640 -0.000 0.000 0.334 122 D C -0.255 176.246 176.300 0.336 0.000 1.315 122 D CA -0.758 53.416 54.000 0.289 0.000 0.917 122 D CB -0.313 40.588 40.800 0.168 0.000 1.435 122 D HN -0.154 nan 8.370 nan 0.000 0.517 123 N N -0.499 118.344 118.700 0.239 0.000 2.320 123 N HA 0.394 5.134 4.740 -0.000 0.000 0.237 123 N C -0.213 175.374 175.510 0.129 0.000 1.129 123 N CA -0.151 53.011 53.050 0.186 0.000 0.854 123 N CB 0.634 39.184 38.487 0.105 0.000 1.083 123 N HN 0.556 nan 8.380 nan 0.000 0.504 124 A N 0.225 123.125 122.820 0.133 0.000 2.462 124 A HA 0.119 4.439 4.320 -0.000 0.000 0.243 124 A C 0.498 178.147 177.584 0.109 0.000 1.076 124 A CA -0.089 52.007 52.037 0.099 0.000 0.773 124 A CB 0.235 19.291 19.000 0.093 0.000 1.010 124 A HN 0.426 nan 8.150 nan 0.000 0.493 125 C N 3.916 123.252 119.300 0.061 0.000 2.210 125 C HA 0.344 4.804 4.460 -0.000 0.000 0.377 125 C C 0.637 175.692 174.990 0.108 0.000 1.037 125 C CA -0.612 58.434 59.018 0.047 0.000 1.405 125 C CB -2.015 25.695 27.740 -0.049 0.000 1.802 125 C HN 0.563 nan 8.230 nan 0.000 0.495 126 V N 3.804 123.828 119.914 0.183 0.000 2.572 126 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 126 V C 1.037 177.236 176.094 0.175 0.000 1.039 126 V CA -0.136 62.255 62.300 0.153 0.000 1.055 126 V CB 0.750 32.661 31.823 0.145 0.000 0.969 126 V HN 0.893 nan 8.190 nan 0.000 0.482 127 A N 4.347 127.239 122.820 0.119 0.000 2.540 127 A HA 0.172 4.492 4.320 -0.000 0.000 0.264 127 A C 0.793 178.463 177.584 0.142 0.000 1.080 127 A CA 0.489 52.597 52.037 0.119 0.000 0.776 127 A CB -0.078 18.963 19.000 0.069 0.000 1.011 127 A HN 0.826 nan 8.150 nan 0.000 0.514 128 S N 2.822 118.645 115.700 0.206 0.000 2.835 128 S HA 0.509 4.979 4.470 -0.000 0.000 0.286 128 S C 0.291 175.040 174.600 0.248 0.000 1.194 128 S CA 0.092 58.440 58.200 0.248 0.000 1.031 128 S CB -0.613 62.751 63.200 0.273 0.000 1.216 128 S HN 1.097 nan 8.310 nan 0.000 0.502 129 T N 2.450 117.042 114.554 0.063 0.000 2.906 129 T HA 0.732 5.082 4.350 -0.000 0.000 0.295 129 T C -3.149 171.220 174.700 -0.552 0.000 1.075 129 T CA -1.989 59.972 62.100 -0.232 0.000 1.005 129 T CB 1.928 70.737 68.868 -0.098 0.000 1.136 129 T HN 0.297 nan 8.240 nan 0.000 0.498 130 P HA 0.327 nan 4.420 nan 0.000 0.282 130 P C -0.838 176.336 177.300 -0.209 0.000 1.287 130 P CA -0.323 62.358 63.100 -0.698 0.000 0.792 130 P CB 0.521 31.754 31.700 -0.778 0.000 1.163 131 D N -0.736 119.622 120.400 -0.070 0.000 2.417 131 D HA -0.003 4.637 4.640 -0.000 0.000 0.250 131 D C 0.968 177.297 176.300 0.049 0.000 1.166 131 D CA -0.155 53.861 54.000 0.026 0.000 0.881 131 D CB -0.061 40.773 40.800 0.056 0.000 1.164 131 D HN 0.175 nan 8.370 nan 0.000 0.467 132 F N 3.426 123.346 119.950 -0.050 0.000 2.046 132 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 132 F C 1.821 177.606 175.800 -0.026 0.000 1.123 132 F CA 1.704 59.680 58.000 -0.041 0.000 1.199 132 F CB -0.119 38.864 39.000 -0.028 0.000 0.972 132 F HN 0.561 nan 8.300 nan 0.000 0.474 133 E N 0.372 120.581 120.200 0.014 0.000 2.058 133 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 133 E C 2.438 178.960 176.600 -0.129 0.000 0.997 133 E CA 1.610 57.955 56.400 -0.093 0.000 0.801 133 E CB -0.552 29.168 29.700 0.033 0.000 0.746 133 E HN 0.458 nan 8.360 nan 0.000 0.450 134 L N 0.831 122.016 121.223 -0.063 0.000 2.046 134 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 134 L C 2.361 179.178 176.870 -0.089 0.000 1.077 134 L CA 1.407 56.216 54.840 -0.052 0.000 0.747 134 L CB -0.403 41.654 42.059 -0.003 0.000 0.896 134 L HN 0.250 nan 8.230 nan 0.000 0.432 135 T N -0.376 114.103 114.554 -0.126 0.000 2.788 135 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 135 T C 1.628 176.211 174.700 -0.194 0.000 1.044 135 T CA 1.287 63.300 62.100 -0.144 0.000 1.139 135 T CB -0.213 68.568 68.868 -0.145 0.000 0.867 135 T HN 0.342 nan 8.240 nan 0.000 0.454 136 N N 1.117 119.644 118.700 -0.288 0.000 2.223 136 N HA -0.019 4.721 4.740 -0.000 0.000 0.185 136 N C 1.808 177.217 175.510 -0.168 0.000 1.016 136 N CA 0.886 53.773 53.050 -0.272 0.000 0.863 136 N CB -0.119 38.134 38.487 -0.390 0.000 0.983 136 N HN 0.447 nan 8.380 nan 0.000 0.429 137 K N 0.630 120.948 120.400 -0.136 0.000 2.148 137 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 137 K C 2.073 178.634 176.600 -0.065 0.000 1.050 137 K CA 0.479 56.715 56.287 -0.084 0.000 0.942 137 K CB -0.070 32.392 32.500 -0.063 0.000 0.724 137 K HN 0.128 nan 8.250 nan 0.000 0.446 138 L N 0.518 121.699 121.223 -0.070 0.000 2.017 138 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 138 L C 2.284 179.115 176.870 -0.066 0.000 1.073 138 L CA 0.985 55.810 54.840 -0.025 0.000 0.745 138 L CB -0.327 41.682 42.059 -0.083 0.000 0.894 138 L HN -0.006 nan 8.230 nan 0.000 0.432 139 V N -0.556 119.238 119.914 -0.199 0.000 2.332 139 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 139 V C 2.501 178.492 176.094 -0.172 0.000 1.055 139 V CA 2.407 64.512 62.300 -0.325 0.000 1.038 139 V CB -0.745 30.947 31.823 -0.218 0.000 0.651 139 V HN 0.511 nan 8.190 nan 0.000 0.450 140 T N -0.747 113.754 114.554 -0.089 0.000 2.821 140 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 140 T C 2.107 176.786 174.700 -0.034 0.000 1.046 140 T CA 1.733 63.807 62.100 -0.044 0.000 1.139 140 T CB -0.184 68.657 68.868 -0.044 0.000 0.871 140 T HN 0.475 nan 8.240 nan 0.000 0.454 141 S N 0.584 116.264 115.700 -0.033 0.000 2.395 141 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 141 S C 1.575 176.086 174.600 -0.149 0.000 1.027 141 S CA 0.636 58.788 58.200 -0.080 0.000 0.965 141 S CB -0.321 62.820 63.200 -0.098 0.000 0.812 141 S HN 0.396 nan 8.310 nan 0.000 0.482 142 F N 1.331 121.151 119.950 -0.218 0.000 2.259 142 F HA 0.031 4.558 4.527 0.000 0.000 0.298 142 F C 2.766 178.532 175.800 -0.057 0.000 1.088 142 F CA 0.749 58.622 58.000 -0.212 0.000 1.358 142 F CB -0.567 38.201 39.000 -0.387 0.000 1.040 142 F HN 0.154 nan 8.300 nan 0.000 0.505 143 S N -0.077 115.695 115.700 0.119 0.000 2.368 143 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 143 S C 2.076 176.723 174.600 0.078 0.000 1.029 143 S CA 1.177 59.489 58.200 0.185 0.000 0.988 143 S CB -0.167 63.131 63.200 0.164 0.000 0.838 143 S HN 0.286 nan 8.310 nan 0.000 0.462 144 K N 0.266 120.676 120.400 0.015 0.000 2.283 144 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 144 K C 1.762 178.345 176.600 -0.028 0.000 1.048 144 K CA 0.762 57.043 56.287 -0.010 0.000 0.948 144 K CB -0.065 32.418 32.500 -0.029 0.000 0.742 144 K HN 0.265 nan 8.250 nan 0.000 0.458 145 R N 0.955 121.418 120.500 -0.061 0.000 2.388 145 R HA 0.108 4.448 4.340 -0.000 0.000 0.247 145 R C -0.369 175.918 176.300 -0.022 0.000 0.931 145 R CA -0.111 55.941 56.100 -0.079 0.000 1.082 145 R CB 0.071 30.259 30.300 -0.187 0.000 1.135 145 R HN 0.198 nan 8.270 nan 0.000 0.525 146 N N 1.268 119.985 118.700 0.029 0.000 2.725 146 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 146 N C -0.941 174.635 175.510 0.110 0.000 1.031 146 N CA 0.950 54.041 53.050 0.069 0.000 0.720 146 N CB -1.058 37.455 38.487 0.044 0.000 0.930 146 N HN 0.291 nan 8.380 nan 0.000 0.543 147 L N -0.086 121.240 121.223 0.172 0.000 2.309 147 L HA 0.363 4.703 4.340 -0.000 0.000 0.282 147 L C 0.796 177.901 176.870 0.392 0.000 1.036 147 L CA -0.960 54.051 54.840 0.284 0.000 0.806 147 L CB 1.397 43.583 42.059 0.212 0.000 1.220 147 L HN -0.104 nan 8.230 nan 0.000 0.429 148 K N 3.485 124.095 120.400 0.350 0.000 2.349 148 K HA 0.284 4.604 4.320 -0.000 0.000 0.289 148 K C -1.130 175.629 176.600 0.266 0.000 1.064 148 K CA 0.105 56.487 56.287 0.158 0.000 0.947 148 K CB 0.035 32.598 32.500 0.105 0.000 1.007 148 K HN 0.388 nan 8.250 nan 0.000 0.478 149 Y N 1.701 121.990 120.300 -0.019 0.000 2.638 149 Y HA 0.663 5.213 4.550 -0.000 0.000 0.339 149 Y C -1.477 174.237 175.900 -0.310 0.000 1.084 149 Y CA -1.446 56.655 58.100 0.002 0.000 1.068 149 Y CB 0.992 39.467 38.460 0.024 0.000 1.294 149 Y HN 0.362 nan 8.280 nan 0.000 0.480 150 Y N -0.049 120.407 120.300 0.260 0.000 2.545 150 Y HA 0.677 5.227 4.550 -0.000 0.000 0.348 150 Y C -1.002 175.050 175.900 0.253 0.000 1.002 150 Y CA -1.546 56.665 58.100 0.186 0.000 1.039 150 Y CB 2.365 40.932 38.460 0.177 0.000 1.271 150 Y HN 0.558 nan 8.280 nan 0.000 0.467 151 V N 1.921 122.047 119.914 0.353 0.000 2.417 151 V HA 0.959 5.079 4.120 -0.000 0.000 0.291 151 V C 0.088 176.306 176.094 0.207 0.000 1.024 151 V CA -0.223 62.224 62.300 0.246 0.000 0.861 151 V CB 1.023 32.965 31.823 0.199 0.000 0.985 151 V HN 0.990 nan 8.190 nan 0.000 0.436 152 G N 3.568 112.472 108.800 0.173 0.000 2.349 152 G HA2 0.307 4.267 3.960 -0.000 0.000 0.294 152 G HA3 0.307 4.267 3.960 -0.000 0.000 0.294 152 G C -1.656 173.330 174.900 0.143 0.000 1.380 152 G CA -0.870 44.321 45.100 0.153 0.000 0.811 152 G HN 0.460 nan 8.290 nan 0.000 0.519 153 N N -0.736 118.045 118.700 0.136 0.000 2.483 153 N HA 0.636 5.376 4.740 -0.000 0.000 0.269 153 N C 0.213 175.808 175.510 0.141 0.000 1.209 153 N CA -0.049 53.092 53.050 0.150 0.000 0.969 153 N CB 1.855 40.431 38.487 0.147 0.000 1.173 153 N HN 1.089 nan 8.380 nan 0.000 0.475 154 V N -1.950 118.054 119.914 0.150 0.000 3.102 154 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 154 V C -1.064 175.099 176.094 0.115 0.000 1.135 154 V CA -1.065 61.301 62.300 0.111 0.000 1.022 154 V CB 1.913 33.780 31.823 0.073 0.000 1.056 154 V HN 0.439 nan 8.190 nan 0.000 0.436 155 F N 2.251 122.108 119.950 -0.155 0.000 2.415 155 F HA 0.754 5.281 4.527 -0.000 0.000 0.348 155 F C 0.330 175.967 175.800 -0.271 0.000 1.119 155 F CA -0.713 57.069 58.000 -0.363 0.000 1.069 155 F CB 1.534 40.012 39.000 -0.869 0.000 1.124 155 F HN 0.586 nan 8.300 nan 0.000 0.472 156 S N 4.763 120.059 115.700 -0.674 0.000 2.592 156 S HA 0.207 4.677 4.470 -0.000 0.000 0.305 156 S C 0.035 174.020 174.600 -1.024 0.000 1.118 156 S CA -0.403 57.413 58.200 -0.640 0.000 1.075 156 S CB 0.236 63.284 63.200 -0.254 0.000 1.107 156 S HN 0.717 nan 8.310 nan 0.000 0.503 157 S N 1.614 116.609 115.700 -1.174 0.000 2.592 157 S HA 0.189 4.659 4.470 -0.000 0.000 0.271 157 S C 0.468 174.907 174.600 -0.268 0.000 1.326 157 S CA -0.512 57.201 58.200 -0.813 0.000 1.024 157 S CB 0.494 63.402 63.200 -0.487 0.000 0.921 157 S HN 0.610 nan 8.310 nan 0.000 0.527 158 D N 1.584 121.940 120.400 -0.073 0.000 2.417 158 D HA 0.255 4.895 4.640 -0.000 0.000 0.207 158 D C -0.116 176.217 176.300 0.054 0.000 1.075 158 D CA 0.284 54.294 54.000 0.017 0.000 0.851 158 D CB 0.614 41.466 40.800 0.085 0.000 0.976 158 D HN 0.487 nan 8.370 nan 0.000 0.505 159 A N 0.501 123.360 122.820 0.065 0.000 2.545 159 A HA 0.288 4.608 4.320 -0.000 0.000 0.300 159 A C 0.187 177.805 177.584 0.057 0.000 1.252 159 A CA -0.655 51.439 52.037 0.096 0.000 0.753 159 A CB 0.033 19.104 19.000 0.118 0.000 1.144 159 A HN -0.009 nan 8.150 nan 0.000 0.457 160 F N 1.728 121.603 119.950 -0.125 0.000 2.120 160 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 160 F C 1.180 176.724 175.800 -0.427 0.000 1.095 160 F CA 2.437 60.245 58.000 -0.318 0.000 1.249 160 F CB 0.029 38.778 39.000 -0.419 0.000 0.995 160 F HN 0.701 nan 8.300 nan 0.000 0.480 161 Y N -0.257 120.154 120.300 0.185 0.000 2.457 161 Y HA 0.446 4.996 4.550 -0.000 0.000 0.263 161 Y C 1.102 177.008 175.900 0.011 0.000 1.164 161 Y CA -0.279 57.872 58.100 0.086 0.000 1.274 161 Y CB -0.605 37.939 38.460 0.140 0.000 1.097 161 Y HN 0.015 nan 8.280 nan 0.000 0.523 162 A N 1.847 124.733 122.820 0.110 0.000 2.511 162 A HA 0.093 4.413 4.320 -0.000 0.000 0.242 162 A C 0.307 177.915 177.584 0.040 0.000 1.069 162 A CA -0.471 51.620 52.037 0.090 0.000 0.763 162 A CB -0.122 18.940 19.000 0.103 0.000 1.001 162 A HN 0.515 nan 8.150 nan 0.000 0.498 163 E N 1.508 121.742 120.200 0.058 0.000 2.313 163 E HA 0.453 4.803 4.350 -0.000 0.000 0.276 163 E C -1.202 175.438 176.600 0.066 0.000 1.031 163 E CA -0.565 55.859 56.400 0.041 0.000 0.857 163 E CB 1.168 30.895 29.700 0.045 0.000 1.040 163 E HN 0.407 nan 8.360 nan 0.000 0.408 164 D N 2.812 123.255 120.400 0.071 0.000 2.312 164 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 164 D C 0.537 176.918 176.300 0.135 0.000 1.337 164 D CA -0.349 53.735 54.000 0.140 0.000 0.964 164 D CB 0.715 41.694 40.800 0.299 0.000 1.456 164 D HN 0.694 nan 8.370 nan 0.000 0.547 165 E N 1.745 121.995 120.200 0.082 0.000 2.209 165 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 165 E C 0.165 176.810 176.600 0.075 0.000 0.993 165 E CA 1.024 57.463 56.400 0.065 0.000 0.819 165 E CB 0.065 29.787 29.700 0.036 0.000 0.745 165 E HN 0.510 nan 8.360 nan 0.000 0.477 166 E N -0.028 120.212 120.200 0.067 0.000 2.451 166 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 166 E C 0.770 177.391 176.600 0.035 0.000 1.027 166 E CA -0.467 55.947 56.400 0.023 0.000 0.914 166 E CB -0.175 29.499 29.700 -0.044 0.000 1.054 166 E HN 0.161 nan 8.360 nan 0.000 0.461 167 F N 1.821 121.768 119.950 -0.005 0.000 2.043 167 F HA -0.356 4.171 4.527 -0.000 0.000 0.297 167 F C 2.041 177.902 175.800 0.101 0.000 1.118 167 F CA 1.788 59.834 58.000 0.076 0.000 1.202 167 F CB -0.265 38.809 39.000 0.124 0.000 0.965 167 F HN -0.125 nan 8.300 nan 0.000 0.482 168 V N 0.492 120.527 119.914 0.201 0.000 2.287 168 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 168 V C 2.416 178.483 176.094 -0.045 0.000 1.053 168 V CA 2.397 64.746 62.300 0.082 0.000 1.027 168 V CB -0.880 31.008 31.823 0.109 0.000 0.646 168 V HN 0.371 nan 8.190 nan 0.000 0.447 169 K N 0.559 120.924 120.400 -0.058 0.000 2.026 169 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 169 K C 2.320 178.806 176.600 -0.190 0.000 1.048 169 K CA 2.011 58.240 56.287 -0.097 0.000 0.929 169 K CB -0.247 32.206 32.500 -0.079 0.000 0.713 169 K HN 0.396 nan 8.250 nan 0.000 0.439 170 K N -0.140 120.077 120.400 -0.305 0.000 2.001 170 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 170 K C 1.915 178.135 176.600 -0.633 0.000 1.050 170 K CA 2.190 58.158 56.287 -0.531 0.000 0.934 170 K CB -0.348 31.698 32.500 -0.757 0.000 0.718 170 K HN 0.334 nan 8.250 nan 0.000 0.443 171 W N 0.983 122.026 121.300 -0.428 0.000 2.388 171 W HA -0.132 4.528 4.660 -0.000 0.000 0.294 171 W C 2.709 179.083 176.519 -0.242 0.000 1.212 171 W CA 1.074 58.162 57.345 -0.428 0.000 1.271 171 W CB -0.262 28.816 29.460 -0.636 0.000 1.126 171 W HN 0.287 nan 8.180 nan 0.000 0.535 172 S N -0.297 115.396 115.700 -0.011 0.000 2.406 172 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 172 S C 1.817 176.403 174.600 -0.023 0.000 1.020 172 S CA 1.247 59.446 58.200 -0.003 0.000 0.965 172 S CB -1.048 62.140 63.200 -0.021 0.000 0.798 172 S HN 0.199 nan 8.310 nan 0.000 0.488 173 S N 1.178 116.832 115.700 -0.078 0.000 2.555 173 S HA 0.148 4.618 4.470 -0.000 0.000 0.230 173 S C 1.477 176.028 174.600 -0.080 0.000 0.978 173 S CA -0.132 58.021 58.200 -0.080 0.000 0.934 173 S CB -0.403 62.728 63.200 -0.115 0.000 0.766 173 S HN 0.553 nan 8.310 nan 0.000 0.533 174 R N 0.481 120.934 120.500 -0.078 0.000 2.466 174 R HA 0.319 4.659 4.340 -0.000 0.000 0.279 174 R C 1.249 177.569 176.300 0.032 0.000 0.976 174 R CA 0.353 56.424 56.100 -0.049 0.000 1.081 174 R CB 0.030 30.274 30.300 -0.092 0.000 1.215 174 R HN 0.551 nan 8.270 nan 0.000 0.546 175 G N 0.843 109.666 108.800 0.039 0.000 2.159 175 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 175 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 175 G C -0.327 174.629 174.900 0.094 0.000 0.977 175 G CA -0.340 44.800 45.100 0.066 0.000 0.652 175 G HN 0.323 nan 8.290 nan 0.000 0.531 176 N N 0.233 118.998 118.700 0.108 0.000 2.430 176 N HA 0.558 5.298 4.740 -0.000 0.000 0.292 176 N C 1.466 177.022 175.510 0.076 0.000 1.051 176 N CA 0.061 53.183 53.050 0.119 0.000 0.917 176 N CB 1.292 39.882 38.487 0.170 0.000 1.164 176 N HN 0.467 nan 8.380 nan 0.000 0.484 177 I N -2.006 118.600 120.570 0.060 0.000 4.018 177 I HA 0.519 4.689 4.170 -0.000 0.000 0.337 177 I C 0.308 176.410 176.117 -0.026 0.000 1.327 177 I CA -0.197 61.101 61.300 -0.004 0.000 1.100 177 I CB 0.395 38.392 38.000 -0.004 0.000 1.025 177 I HN 0.272 nan 8.210 nan 0.000 0.396 178 A N 0.593 123.427 122.820 0.024 0.000 2.601 178 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 178 A C -1.550 176.061 177.584 0.045 0.000 1.075 178 A CA -0.474 51.576 52.037 0.022 0.000 0.671 178 A CB 1.918 20.925 19.000 0.013 0.000 1.277 178 A HN 0.033 nan 8.150 nan 0.000 0.417 179 V N 1.149 121.089 119.914 0.043 0.000 2.495 179 V HA 0.818 4.938 4.120 -0.000 0.000 0.298 179 V C -0.319 175.750 176.094 -0.043 0.000 1.031 179 V CA -0.050 62.264 62.300 0.022 0.000 0.871 179 V CB 1.312 33.229 31.823 0.157 0.000 0.988 179 V HN 1.127 nan 8.190 nan 0.000 0.432 180 E N 4.827 124.955 120.200 -0.121 0.000 2.415 180 E HA 0.456 4.806 4.350 -0.000 0.000 0.255 180 E C -0.660 175.831 176.600 -0.181 0.000 0.936 180 E CA -0.543 55.794 56.400 -0.105 0.000 0.876 180 E CB 2.079 31.736 29.700 -0.072 0.000 1.696 180 E HN 0.667 nan 8.360 nan 0.000 0.435 181 M N -0.027 119.492 119.600 -0.135 0.000 2.211 181 M HA 0.129 4.609 4.480 -0.000 0.000 0.338 181 M C 0.566 176.771 176.300 -0.159 0.000 0.893 181 M CA 0.054 55.262 55.300 -0.154 0.000 1.096 181 M CB 0.996 33.553 32.600 -0.071 0.000 1.923 181 M HN 0.382 nan 8.290 nan 0.000 0.656 182 E N -0.763 119.328 120.200 -0.182 0.000 2.715 182 E HA 0.169 4.519 4.350 -0.000 0.000 0.224 182 E C 1.122 177.517 176.600 -0.341 0.000 0.962 182 E CA 0.064 56.315 56.400 -0.248 0.000 1.145 182 E CB -0.519 28.995 29.700 -0.309 0.000 1.083 182 E HN 0.299 nan 8.360 nan 0.000 0.506 183 C N 1.558 120.631 119.300 -0.378 0.000 2.429 183 C HA 0.074 4.534 4.460 -0.000 0.000 0.277 183 C C 2.882 177.426 174.990 -0.744 0.000 1.262 183 C CA 1.395 59.989 59.018 -0.706 0.000 1.733 183 C CB -0.907 26.454 27.740 -0.632 0.000 2.010 183 C HN 0.641 nan 8.230 nan 0.000 0.483 184 A N 0.360 122.984 122.820 -0.326 0.000 1.883 184 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 184 A C 2.190 179.720 177.584 -0.091 0.000 1.186 184 A CA 2.668 54.623 52.037 -0.135 0.000 0.624 184 A CB -1.160 17.811 19.000 -0.049 0.000 0.822 184 A HN 0.574 nan 8.150 nan 0.000 0.444 185 T N 0.041 114.501 114.554 -0.157 0.000 2.708 185 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 185 T C 1.858 176.404 174.700 -0.256 0.000 1.037 185 T CA 1.501 63.431 62.100 -0.283 0.000 1.146 185 T CB -0.425 68.242 68.868 -0.335 0.000 0.865 185 T HN 0.367 nan 8.240 nan 0.000 0.435 186 L N 0.703 121.750 121.223 -0.294 0.000 1.970 186 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 186 L C 2.106 178.993 176.870 0.029 0.000 1.071 186 L CA 1.769 56.489 54.840 -0.201 0.000 0.751 186 L CB -0.953 40.926 42.059 -0.300 0.000 0.889 186 L HN 0.320 nan 8.230 nan 0.000 0.432 187 F N -0.629 119.309 119.950 -0.021 0.000 2.069 187 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 187 F C 2.350 178.132 175.800 -0.030 0.000 1.113 187 F CA 1.276 59.280 58.000 0.006 0.000 1.214 187 F CB -0.961 38.053 39.000 0.023 0.000 0.978 187 F HN 0.119 nan 8.300 nan 0.000 0.474 188 T N 0.759 115.393 114.554 0.133 0.000 2.708 188 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 188 T C 1.817 176.442 174.700 -0.124 0.000 1.037 188 T CA 1.101 63.214 62.100 0.022 0.000 1.146 188 T CB -0.529 68.366 68.868 0.045 0.000 0.865 188 T HN 0.057 nan 8.240 nan 0.000 0.435 189 L N 1.273 122.358 121.223 -0.230 0.000 2.083 189 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 189 L C 2.468 179.060 176.870 -0.463 0.000 1.083 189 L CA 1.564 56.149 54.840 -0.425 0.000 0.752 189 L CB -0.903 40.901 42.059 -0.424 0.000 0.899 189 L HN 0.109 nan 8.230 nan 0.000 0.433 190 S N -0.677 114.930 115.700 -0.155 0.000 2.382 190 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 190 S C 1.957 176.458 174.600 -0.165 0.000 1.027 190 S CA 1.209 59.382 58.200 -0.046 0.000 0.991 190 S CB -0.202 63.170 63.200 0.288 0.000 0.823 190 S HN 0.299 nan 8.310 nan 0.000 0.469 191 K N 1.148 121.487 120.400 -0.101 0.000 2.057 191 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 191 K C 1.904 178.409 176.600 -0.157 0.000 1.050 191 K CA 0.724 56.961 56.287 -0.084 0.000 0.935 191 K CB -0.730 31.753 32.500 -0.028 0.000 0.715 191 K HN 0.177 nan 8.250 nan 0.000 0.439 192 V N 1.085 120.861 119.914 -0.229 0.000 2.379 192 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 192 V C 1.772 177.669 176.094 -0.328 0.000 1.044 192 V CA 1.474 63.632 62.300 -0.237 0.000 1.036 192 V CB -0.267 31.411 31.823 -0.241 0.000 0.664 192 V HN 0.196 nan 8.190 nan 0.000 0.453 193 K N -0.129 119.908 120.400 -0.604 0.000 2.426 193 K HA 0.201 4.521 4.320 -0.000 0.000 0.193 193 K C 1.519 177.753 176.600 -0.610 0.000 1.028 193 K CA 0.847 56.657 56.287 -0.794 0.000 1.047 193 K CB 0.164 31.610 32.500 -1.755 0.000 0.821 193 K HN 0.576 nan 8.250 nan 0.000 0.513 194 G N 1.394 109.956 108.800 -0.397 0.000 2.136 194 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 194 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 194 G C -0.282 174.650 174.900 0.054 0.000 0.989 194 G CA -0.121 44.900 45.100 -0.132 0.000 0.682 194 G HN 0.079 nan 8.290 nan 0.000 0.522 195 W N 0.325 121.680 121.300 0.091 0.000 2.283 195 W HA 0.638 5.298 4.660 0.000 0.000 0.341 195 W C 0.662 177.257 176.519 0.125 0.000 1.206 195 W CA -1.219 56.210 57.345 0.139 0.000 1.294 195 W CB 0.516 30.152 29.460 0.294 0.000 1.154 195 W HN -0.041 nan 8.180 nan 0.000 0.613 196 K N 1.722 122.328 120.400 0.344 0.000 2.263 196 K HA 0.476 4.796 4.320 -0.000 0.000 0.272 196 K C -0.369 176.387 176.600 0.261 0.000 1.033 196 K CA -0.178 56.240 56.287 0.218 0.000 0.884 196 K CB 1.364 33.937 32.500 0.121 0.000 1.107 196 K HN 0.224 nan 8.250 nan 0.000 0.460 197 S N 0.907 116.760 115.700 0.255 0.000 2.632 197 S HA 0.867 5.337 4.470 -0.000 0.000 0.289 197 S C -1.230 173.501 174.600 0.217 0.000 1.115 197 S CA -0.824 57.557 58.200 0.302 0.000 0.889 197 S CB 2.065 65.520 63.200 0.425 0.000 1.116 197 S HN 0.727 nan 8.310 nan 0.000 0.486 198 A N 0.806 123.791 122.820 0.275 0.000 2.564 198 A HA 0.896 5.216 4.320 -0.000 0.000 0.291 198 A C -1.289 176.488 177.584 0.322 0.000 1.102 198 A CA -0.735 51.438 52.037 0.226 0.000 0.660 198 A CB 1.424 20.477 19.000 0.089 0.000 1.283 198 A HN 0.630 nan 8.150 nan 0.000 0.430 199 T N -0.081 114.645 114.554 0.287 0.000 2.982 199 T HA 0.610 4.960 4.350 -0.000 0.000 0.321 199 T C -1.493 173.308 174.700 0.169 0.000 1.229 199 T CA -0.395 61.859 62.100 0.257 0.000 1.044 199 T CB 1.657 70.702 68.868 0.296 0.000 1.184 199 T HN 1.097 nan 8.240 nan 0.000 0.477 200 V N 3.361 123.388 119.914 0.188 0.000 2.686 200 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 200 V C -0.892 175.373 176.094 0.285 0.000 1.065 200 V CA -0.801 61.587 62.300 0.147 0.000 0.894 200 V CB 1.809 33.653 31.823 0.035 0.000 1.004 200 V HN 0.705 nan 8.190 nan 0.000 0.424 201 L N 4.095 125.447 121.223 0.215 0.000 2.342 201 L HA 0.701 5.041 4.340 -0.000 0.000 0.271 201 L C -0.634 176.350 176.870 0.190 0.000 1.008 201 L CA -1.058 53.876 54.840 0.157 0.000 0.818 201 L CB 2.298 44.411 42.059 0.090 0.000 1.296 201 L HN 0.331 nan 8.230 nan 0.000 0.427 202 V N 2.798 122.746 119.914 0.055 0.000 2.383 202 V HA 0.196 4.316 4.120 -0.000 0.000 0.275 202 V C 0.194 176.254 176.094 -0.056 0.000 1.036 202 V CA -0.675 61.616 62.300 -0.014 0.000 0.889 202 V CB 1.695 33.473 31.823 -0.075 0.000 0.985 202 V HN 0.405 nan 8.190 nan 0.000 0.459 203 V N 5.514 125.382 119.914 -0.077 0.000 2.421 203 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 203 V C 1.279 177.337 176.094 -0.061 0.000 1.031 203 V CA 0.821 63.088 62.300 -0.055 0.000 1.032 203 V CB 0.885 32.677 31.823 -0.052 0.000 1.009 203 V HN 1.117 nan 8.190 nan 0.000 0.477 204 S N 1.910 117.584 115.700 -0.043 0.000 2.511 204 S HA 0.201 4.671 4.470 -0.000 0.000 0.214 204 S C 0.192 174.779 174.600 -0.021 0.000 0.997 204 S CA -0.078 58.102 58.200 -0.033 0.000 0.908 204 S CB 0.305 63.488 63.200 -0.028 0.000 0.803 204 S HN 0.742 nan 8.310 nan 0.000 0.504 205 D N 0.344 120.730 120.400 -0.023 0.000 2.623 205 D HA 0.383 5.023 4.640 -0.000 0.000 0.241 205 D C -2.095 174.186 176.300 -0.032 0.000 1.241 205 D CA -0.459 53.529 54.000 -0.020 0.000 0.788 205 D CB 1.546 42.339 40.800 -0.011 0.000 1.413 205 D HN 0.004 nan 8.370 nan 0.000 0.429 206 N N 2.876 121.556 118.700 -0.033 0.000 2.540 206 N HA 0.221 4.961 4.740 -0.000 0.000 0.275 206 N C 0.231 175.723 175.510 -0.030 0.000 1.053 206 N CA -0.316 52.707 53.050 -0.045 0.000 0.876 206 N CB 1.256 39.709 38.487 -0.057 0.000 1.284 206 N HN 0.482 nan 8.380 nan 0.000 0.518 207 L N 1.269 122.481 121.223 -0.018 0.000 2.478 207 L HA 0.196 4.536 4.340 -0.000 0.000 0.223 207 L C 1.384 178.259 176.870 0.009 0.000 1.140 207 L CA 0.303 55.145 54.840 0.005 0.000 0.842 207 L CB -0.309 41.781 42.059 0.051 0.000 0.953 207 L HN 0.429 nan 8.230 nan 0.000 0.452 218 E N 1.550 121.762 120.200 0.020 0.000 2.150 218 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 218 E C 1.930 178.546 176.600 0.027 0.000 0.985 218 E CA 1.090 57.505 56.400 0.025 0.000 0.814 218 E CB 0.218 29.930 29.700 0.020 0.000 0.752 218 E HN 0.269 nan 8.360 nan 0.000 0.466 219 L N 1.000 122.234 121.223 0.018 0.000 2.109 219 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 219 L C 2.062 178.952 176.870 0.032 0.000 1.086 219 L CA 1.187 56.035 54.840 0.013 0.000 0.760 219 L CB 0.019 42.078 42.059 0.000 0.000 0.910 219 L HN 0.124 nan 8.230 nan 0.000 0.437 220 E N -0.115 120.105 120.200 0.033 0.000 2.051 220 E HA -0.304 4.046 4.350 -0.000 0.000 0.192 220 E C 2.003 178.643 176.600 0.068 0.000 0.991 220 E CA 1.329 57.755 56.400 0.043 0.000 0.799 220 E CB 0.041 29.759 29.700 0.031 0.000 0.748 220 E HN 0.221 nan 8.360 nan 0.000 0.449 221 K N 1.059 121.498 120.400 0.065 0.000 2.009 221 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 221 K C 2.199 178.878 176.600 0.132 0.000 1.049 221 K CA 1.851 58.187 56.287 0.082 0.000 0.929 221 K CB -0.662 31.878 32.500 0.068 0.000 0.714 221 K HN -0.029 nan 8.250 nan 0.000 0.440 222 S N -0.638 115.142 115.700 0.133 0.000 2.359 222 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 222 S C 1.883 176.687 174.600 0.339 0.000 1.035 222 S CA 1.580 59.904 58.200 0.207 0.000 1.018 222 S CB -0.427 62.800 63.200 0.045 0.000 0.876 222 S HN 0.192 nan 8.310 nan 0.000 0.448 223 V N 2.271 122.324 119.914 0.232 0.000 2.343 223 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 223 V C 2.639 178.940 176.094 0.346 0.000 1.051 223 V CA 1.740 64.218 62.300 0.297 0.000 1.036 223 V CB -0.598 31.306 31.823 0.134 0.000 0.654 223 V HN 0.489 nan 8.190 nan 0.000 0.451 224 M N -0.225 119.498 119.600 0.205 0.000 2.117 224 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 224 M C 2.037 178.399 176.300 0.103 0.000 1.065 224 M CA 1.690 57.071 55.300 0.135 0.000 1.114 224 M CB -1.282 31.369 32.600 0.084 0.000 1.361 224 M HN 0.383 nan 8.290 nan 0.000 0.408 225 D N -0.116 120.364 120.400 0.133 0.000 2.117 225 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 225 D C 1.993 178.242 176.300 -0.085 0.000 0.987 225 D CA 1.662 55.693 54.000 0.051 0.000 0.829 225 D CB -0.555 40.322 40.800 0.128 0.000 0.961 225 D HN 0.444 nan 8.370 nan 0.000 0.460 226 G N 0.793 109.640 108.800 0.079 0.000 2.408 226 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 226 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 226 G C 1.725 176.367 174.900 -0.431 0.000 1.150 226 G CA 1.069 46.094 45.100 -0.126 0.000 0.776 226 G HN 0.386 nan 8.290 nan 0.000 0.542 227 A N 0.859 123.495 122.820 -0.306 0.000 1.933 227 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 227 A C 2.291 179.665 177.584 -0.350 0.000 1.175 227 A CA 1.950 53.733 52.037 -0.423 0.000 0.628 227 A CB -0.321 18.622 19.000 -0.095 0.000 0.814 227 A HN 0.382 nan 8.150 nan 0.000 0.444 228 K N -0.271 119.979 120.400 -0.251 0.000 2.097 228 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 228 K C 2.271 178.702 176.600 -0.281 0.000 1.049 228 K CA 1.095 57.267 56.287 -0.191 0.000 0.933 228 K CB -0.294 32.148 32.500 -0.095 0.000 0.717 228 K HN 0.443 nan 8.250 nan 0.000 0.442 229 A N 0.837 123.370 122.820 -0.479 0.000 1.898 229 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 229 A C 2.352 179.705 177.584 -0.385 0.000 1.181 229 A CA 1.289 52.958 52.037 -0.612 0.000 0.620 229 A CB -0.609 17.492 19.000 -1.498 0.000 0.819 229 A HN 0.061 nan 8.150 nan 0.000 0.442 230 V N 0.145 119.845 119.914 -0.357 0.000 2.295 230 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 230 V C 2.571 178.518 176.094 -0.244 0.000 1.049 230 V CA 1.973 64.143 62.300 -0.217 0.000 1.024 230 V CB -0.755 30.881 31.823 -0.312 0.000 0.648 230 V HN 0.569 nan 8.190 nan 0.000 0.447 231 L N -0.280 120.720 121.223 -0.372 0.000 2.083 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 231 L C 2.389 179.057 176.870 -0.337 0.000 1.083 231 L CA 1.508 56.017 54.840 -0.551 0.000 0.752 231 L CB -0.715 40.654 42.059 -1.149 0.000 0.899 231 L HN 0.371 nan 8.230 nan 0.000 0.433 232 D N -0.611 119.696 120.400 -0.155 0.000 2.117 232 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 232 D C 2.147 178.430 176.300 -0.028 0.000 0.987 232 D CA 1.782 55.791 54.000 0.016 0.000 0.829 232 D CB -0.152 40.633 40.800 -0.025 0.000 0.961 232 D HN 0.293 nan 8.370 nan 0.000 0.460 233 T N 1.413 115.923 114.554 -0.073 0.000 2.674 233 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 233 T C 2.243 176.917 174.700 -0.044 0.000 1.039 233 T CA 0.449 62.520 62.100 -0.048 0.000 1.150 233 T CB -0.386 68.461 68.868 -0.035 0.000 0.864 233 T HN 0.117 nan 8.240 nan 0.000 0.427 234 L N 1.376 122.558 121.223 -0.068 0.000 2.187 234 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 234 L C 2.412 179.259 176.870 -0.039 0.000 1.100 234 L CA 1.416 56.218 54.840 -0.063 0.000 0.765 234 L CB -0.688 41.312 42.059 -0.098 0.000 0.904 234 L HN 0.486 nan 8.230 nan 0.000 0.437 235 T N -5.004 109.543 114.554 -0.012 0.000 3.134 235 T HA 0.145 4.495 4.350 -0.000 0.000 0.260 235 T C 0.763 175.478 174.700 0.025 0.000 1.027 235 T CA 0.043 62.162 62.100 0.032 0.000 0.913 235 T CB 0.034 68.979 68.868 0.129 0.000 1.046 235 T HN 0.251 nan 8.240 nan 0.000 0.553 236 S N 0.000 115.703 115.700 0.006 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 236 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517