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 2xcb_1_B DATA FIRST_RESID 25 DATA SEQUENCE LAMLRGLSED TLEQLYALGF NQYQAGKWDD AQKIFQALCM LDHYDARYFL DATA SEQUENCE GLGACRQSLG LYEQALQSYS YGALMDINEP RFPFHAAECH LQLGDLDGAE DATA SEQUENCE SGFYSARALA AAQPAHEALA ARAGAMLEAV TA 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.854 176.870 -0.026 0.000 1.165 25 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 25 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 26 A N 0.370 123.178 122.820 -0.020 0.000 1.873 26 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 26 A C 2.378 179.953 177.584 -0.015 0.000 1.193 26 A CA 4.075 56.103 52.037 -0.015 0.000 0.629 26 A CB -0.725 18.268 19.000 -0.012 0.000 0.826 26 A HN 2.060 nan 8.150 nan 0.000 0.447 27 M N -1.508 118.082 119.600 -0.016 0.000 2.156 27 M HA 0.133 4.611 4.480 -0.002 0.000 0.264 27 M C 1.384 177.675 176.300 -0.016 0.000 1.067 27 M CA 1.696 56.987 55.300 -0.014 0.000 1.131 27 M CB -0.812 31.780 32.600 -0.014 0.000 1.368 27 M HN 0.095 nan 8.290 nan 0.000 0.416 28 L N 1.194 122.404 121.223 -0.022 0.000 2.622 28 L HA 0.173 4.512 4.340 -0.002 0.000 0.233 28 L C 0.517 177.373 176.870 -0.024 0.000 1.156 28 L CA 0.572 55.397 54.840 -0.025 0.000 0.866 28 L CB -0.980 41.059 42.059 -0.034 0.000 0.980 28 L HN 0.283 nan 8.230 nan 0.000 0.448 29 R N -0.086 120.402 120.500 -0.021 0.000 2.570 29 R HA 0.258 4.597 4.340 -0.002 0.000 0.277 29 R C 1.057 177.350 176.300 -0.012 0.000 1.039 29 R CA 0.781 56.869 56.100 -0.020 0.000 1.065 29 R CB -0.160 30.131 30.300 -0.016 0.000 0.964 29 R HN 0.353 nan 8.270 nan 0.000 0.428 30 G N 2.306 111.098 108.800 -0.012 0.000 2.142 30 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.225 30 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.225 30 G C 0.167 175.073 174.900 0.009 0.000 1.015 30 G CA -0.357 44.743 45.100 0.001 0.000 0.716 30 G HN 0.450 nan 8.290 nan 0.000 0.508 31 L N 1.276 122.503 121.223 0.007 0.000 2.467 31 L HA 0.439 4.778 4.340 -0.002 0.000 0.270 31 L C 1.731 178.619 176.870 0.030 0.000 1.205 31 L CA 0.245 55.094 54.840 0.015 0.000 0.828 31 L CB 0.748 42.813 42.059 0.009 0.000 1.101 31 L HN 0.533 nan 8.230 nan 0.000 0.479 32 S N 0.844 116.564 115.700 0.033 0.000 2.596 32 S HA 0.016 4.485 4.470 -0.002 0.000 0.260 32 S C 1.130 175.763 174.600 0.055 0.000 1.336 32 S CA -0.240 57.985 58.200 0.042 0.000 0.993 32 S CB 0.926 64.147 63.200 0.036 0.000 0.923 32 S HN 0.710 nan 8.310 nan 0.000 0.567 33 E N 1.491 121.729 120.200 0.063 0.000 2.058 33 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 33 E C 1.152 177.797 176.600 0.074 0.000 0.997 33 E CA 2.015 58.460 56.400 0.075 0.000 0.801 33 E CB -1.285 28.455 29.700 0.067 0.000 0.746 33 E HN 0.805 nan 8.360 nan 0.000 0.450 34 D N 0.532 120.968 120.400 0.059 0.000 2.144 34 D HA -0.073 4.565 4.640 -0.002 0.000 0.200 34 D C 1.858 178.193 176.300 0.059 0.000 0.978 34 D CA 1.846 55.880 54.000 0.057 0.000 0.833 34 D CB -0.254 40.571 40.800 0.042 0.000 0.961 34 D HN 0.269 nan 8.370 nan 0.000 0.470 35 T N 1.737 116.321 114.554 0.050 0.000 2.701 35 T HA -0.058 4.291 4.350 -0.002 0.000 0.263 35 T C 2.338 177.070 174.700 0.053 0.000 1.040 35 T CA 0.427 62.552 62.100 0.041 0.000 1.147 35 T CB -0.329 68.555 68.868 0.027 0.000 0.865 35 T HN 0.076 nan 8.240 nan 0.000 0.426 36 L N 0.792 122.054 121.223 0.065 0.000 2.021 36 L HA -0.201 4.137 4.340 -0.002 0.000 0.215 36 L C 2.780 179.739 176.870 0.149 0.000 1.074 36 L CA 1.615 56.507 54.840 0.087 0.000 0.760 36 L CB -0.489 41.637 42.059 0.112 0.000 0.889 36 L HN 0.265 nan 8.230 nan 0.000 0.433 37 E N 0.090 120.386 120.200 0.160 0.000 2.077 37 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 37 E C 2.176 178.896 176.600 0.200 0.000 0.989 37 E CA 1.407 57.936 56.400 0.215 0.000 0.800 37 E CB -0.053 29.739 29.700 0.153 0.000 0.746 37 E HN 0.451 nan 8.360 nan 0.000 0.452 38 Q N -0.457 119.412 119.800 0.115 0.000 2.167 38 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 38 Q C 2.175 178.208 176.000 0.055 0.000 0.970 38 Q CA 1.154 57.001 55.803 0.074 0.000 0.855 38 Q CB -0.151 28.613 28.738 0.045 0.000 0.911 38 Q HN 0.274 nan 8.270 nan 0.000 0.438 39 L N -0.119 121.138 121.223 0.058 0.000 2.027 39 L HA -0.179 4.160 4.340 -0.002 0.000 0.206 39 L C 2.258 179.143 176.870 0.025 0.000 1.074 39 L CA 1.639 56.486 54.840 0.012 0.000 0.745 39 L CB -0.717 41.337 42.059 -0.009 0.000 0.898 39 L HN 0.185 nan 8.230 nan 0.000 0.433 40 Y N 0.479 120.798 120.300 0.032 0.000 2.114 40 Y HA -0.324 4.225 4.550 -0.003 0.000 0.282 40 Y C 2.333 178.356 175.900 0.204 0.000 1.165 40 Y CA 2.049 60.236 58.100 0.144 0.000 1.148 40 Y CB -0.820 37.797 38.460 0.261 0.000 0.972 40 Y HN 0.230 nan 8.280 nan 0.000 0.504 41 A N 0.605 123.366 122.820 -0.098 0.000 1.972 41 A HA -0.154 4.164 4.320 -0.002 0.000 0.219 41 A C 2.424 179.969 177.584 -0.066 0.000 1.169 41 A CA 1.531 53.478 52.037 -0.151 0.000 0.635 41 A CB -1.189 17.811 19.000 -0.001 0.000 0.810 41 A HN 0.695 nan 8.150 nan 0.000 0.446 42 L N -0.526 120.662 121.223 -0.060 0.000 2.017 42 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 42 L C 2.452 179.251 176.870 -0.117 0.000 1.073 42 L CA 1.736 56.538 54.840 -0.064 0.000 0.745 42 L CB -0.800 41.219 42.059 -0.067 0.000 0.894 42 L HN 0.390 nan 8.230 nan 0.000 0.432 43 G N -0.262 108.401 108.800 -0.228 0.000 2.476 43 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.218 43 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.218 43 G C 1.427 176.220 174.900 -0.179 0.000 1.164 43 G CA 1.114 45.916 45.100 -0.498 0.000 0.768 43 G HN 0.473 nan 8.290 nan 0.000 0.560 44 F N 2.093 121.981 119.950 -0.103 0.000 2.102 44 F HA -0.107 4.418 4.527 -0.002 0.000 0.298 44 F C 2.549 178.427 175.800 0.129 0.000 1.105 44 F CA 1.857 59.937 58.000 0.134 0.000 1.239 44 F CB -0.203 38.711 39.000 -0.142 0.000 0.991 44 F HN 0.066 nan 8.300 nan 0.000 0.474 45 N N 0.175 118.998 118.700 0.204 0.000 2.104 45 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 45 N C 1.752 177.262 175.510 0.000 0.000 1.024 45 N CA 1.434 54.547 53.050 0.105 0.000 0.853 45 N CB -0.518 38.017 38.487 0.080 0.000 1.008 45 N HN 0.369 nan 8.380 nan 0.000 0.424 46 Q N -0.630 119.156 119.800 -0.024 0.000 2.172 46 Q HA -0.081 4.257 4.340 -0.002 0.000 0.200 46 Q C 1.812 177.800 176.000 -0.020 0.000 0.964 46 Q CA 0.746 56.515 55.803 -0.056 0.000 0.855 46 Q CB -0.524 28.163 28.738 -0.085 0.000 0.918 46 Q HN 0.569 nan 8.270 nan 0.000 0.444 47 Y N 2.198 122.470 120.300 -0.047 0.000 2.109 47 Y HA -0.203 4.345 4.550 -0.003 0.000 0.285 47 Y C 2.146 178.055 175.900 0.014 0.000 1.131 47 Y CA 1.658 59.808 58.100 0.084 0.000 1.121 47 Y CB -0.150 38.392 38.460 0.136 0.000 0.987 47 Y HN 0.025 nan 8.280 nan 0.000 0.495 48 Q N 0.296 119.917 119.800 -0.299 0.000 2.308 48 Q HA -0.172 4.167 4.340 -0.002 0.000 0.209 48 Q C 2.180 178.047 176.000 -0.223 0.000 0.985 48 Q CA 1.393 57.011 55.803 -0.308 0.000 0.881 48 Q CB -0.760 27.863 28.738 -0.192 0.000 0.917 48 Q HN 0.651 nan 8.270 nan 0.000 0.443 49 A N -0.758 121.945 122.820 -0.196 0.000 2.251 49 A HA 0.372 4.691 4.320 -0.002 0.000 0.209 49 A C 1.547 178.944 177.584 -0.311 0.000 1.187 49 A CA 0.959 52.879 52.037 -0.196 0.000 0.823 49 A CB -0.010 18.904 19.000 -0.143 0.000 0.846 49 A HN 0.410 nan 8.150 nan 0.000 0.486 50 G N -0.893 107.632 108.800 -0.458 0.000 2.176 50 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.253 50 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.253 50 G C 0.322 174.591 174.900 -1.051 0.000 0.979 50 G CA 0.332 44.871 45.100 -0.935 0.000 0.641 50 G HN 0.258 nan 8.290 nan 0.000 0.530 51 K N 1.109 121.195 120.400 -0.522 0.000 2.187 51 K HA 0.256 4.575 4.320 -0.002 0.000 0.242 51 K C 0.982 177.521 176.600 -0.101 0.000 1.179 51 K CA -0.846 55.251 56.287 -0.316 0.000 1.097 51 K CB -0.382 32.006 32.500 -0.187 0.000 1.634 51 K HN 0.458 nan 8.250 nan 0.000 0.335 52 W N 0.517 121.805 121.300 -0.020 0.000 2.453 52 W HA -0.052 4.609 4.660 0.001 0.000 0.289 52 W C 1.119 177.652 176.519 0.023 0.000 1.215 52 W CA 0.068 57.444 57.345 0.051 0.000 1.297 52 W CB -0.247 29.252 29.460 0.064 0.000 1.113 52 W HN 0.435 nan 8.180 nan 0.000 0.551 53 D N 0.603 121.119 120.400 0.194 0.000 2.097 53 D HA -0.166 4.472 4.640 -0.002 0.000 0.195 53 D C 1.396 177.714 176.300 0.030 0.000 0.989 53 D CA 1.707 55.762 54.000 0.092 0.000 0.827 53 D CB -0.426 40.402 40.800 0.047 0.000 0.966 53 D HN 0.060 nan 8.370 nan 0.000 0.456 54 D N 0.727 121.124 120.400 -0.004 0.000 2.084 54 D HA -0.100 4.539 4.640 -0.002 0.000 0.194 54 D C 2.079 178.316 176.300 -0.104 0.000 0.990 54 D CA 1.435 55.400 54.000 -0.058 0.000 0.826 54 D CB -0.439 40.316 40.800 -0.076 0.000 0.971 54 D HN 0.112 nan 8.370 nan 0.000 0.453 55 A N 0.691 123.464 122.820 -0.080 0.000 1.892 55 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 55 A C 2.122 179.542 177.584 -0.274 0.000 1.188 55 A CA 2.203 54.094 52.037 -0.244 0.000 0.631 55 A CB -0.886 18.133 19.000 0.031 0.000 0.822 55 A HN 0.312 nan 8.150 nan 0.000 0.447 56 Q N -0.305 119.502 119.800 0.012 0.000 2.077 56 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 56 Q C 2.037 178.026 176.000 -0.020 0.000 0.989 56 Q CA 2.244 58.088 55.803 0.067 0.000 0.853 56 Q CB -0.157 28.623 28.738 0.069 0.000 0.907 56 Q HN 0.716 nan 8.270 nan 0.000 0.418 57 K N -0.135 120.225 120.400 -0.066 0.000 2.097 57 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 57 K C 2.117 178.641 176.600 -0.127 0.000 1.050 57 K CA 1.092 57.331 56.287 -0.080 0.000 0.938 57 K CB -0.006 32.450 32.500 -0.073 0.000 0.718 57 K HN 0.271 nan 8.250 nan 0.000 0.442 58 I N 0.542 120.981 120.570 -0.219 0.000 2.179 58 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 58 I C 2.153 178.125 176.117 -0.242 0.000 1.088 58 I CA 1.585 62.717 61.300 -0.279 0.000 1.357 58 I CB -1.084 36.666 38.000 -0.417 0.000 1.051 58 I HN 0.010 nan 8.210 nan 0.000 0.409 59 F N 1.441 121.331 119.950 -0.101 0.000 2.134 59 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 59 F C 2.795 178.462 175.800 -0.220 0.000 1.097 59 F CA 1.022 58.934 58.000 -0.147 0.000 1.264 59 F CB -1.287 37.662 39.000 -0.084 0.000 1.001 59 F HN 0.174 nan 8.300 nan 0.000 0.479 60 Q N -0.067 119.728 119.800 -0.009 0.000 2.045 60 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 60 Q C 2.542 178.470 176.000 -0.120 0.000 0.991 60 Q CA 1.907 57.660 55.803 -0.084 0.000 0.851 60 Q CB -0.560 28.142 28.738 -0.060 0.000 0.911 60 Q HN 0.412 nan 8.270 nan 0.000 0.418 61 A N 0.791 123.543 122.820 -0.114 0.000 1.873 61 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 61 A C 2.094 179.579 177.584 -0.165 0.000 1.193 61 A CA 1.491 53.455 52.037 -0.122 0.000 0.629 61 A CB -0.957 17.976 19.000 -0.113 0.000 0.826 61 A HN 0.344 nan 8.150 nan 0.000 0.447 62 L N -0.740 120.337 121.223 -0.244 0.000 2.043 62 L HA -0.305 4.034 4.340 -0.002 0.000 0.212 62 L C 2.741 179.404 176.870 -0.345 0.000 1.075 62 L CA 1.558 56.130 54.840 -0.447 0.000 0.752 62 L CB -0.743 40.809 42.059 -0.845 0.000 0.891 62 L HN 0.524 nan 8.230 nan 0.000 0.432 63 C N -1.104 118.018 119.300 -0.296 0.000 2.422 63 C HA -0.182 4.277 4.460 -0.002 0.000 0.279 63 C C 2.768 177.709 174.990 -0.082 0.000 1.305 63 C CA 0.759 59.606 59.018 -0.285 0.000 1.757 63 C CB -0.509 26.858 27.740 -0.621 0.000 1.962 63 C HN 0.502 nan 8.230 nan 0.000 0.499 64 M N -0.446 119.098 119.600 -0.092 0.000 2.357 64 M HA 0.137 4.616 4.480 -0.002 0.000 0.266 64 M C 1.852 178.131 176.300 -0.036 0.000 1.095 64 M CA 1.546 56.817 55.300 -0.048 0.000 1.156 64 M CB -0.152 32.410 32.600 -0.063 0.000 1.365 64 M HN 0.228 nan 8.290 nan 0.000 0.447 65 L N -1.538 119.650 121.223 -0.058 0.000 2.202 65 L HA 0.059 4.398 4.340 -0.002 0.000 0.205 65 L C 0.722 177.556 176.870 -0.060 0.000 1.083 65 L CA 0.095 54.899 54.840 -0.059 0.000 0.790 65 L CB -0.398 41.620 42.059 -0.069 0.000 0.942 65 L HN 0.141 nan 8.230 nan 0.000 0.452 66 D N -1.588 118.810 120.400 -0.003 0.000 2.387 66 D HA 0.158 4.797 4.640 -0.002 0.000 0.255 66 D C -0.023 176.323 176.300 0.078 0.000 1.081 66 D CA -0.438 53.600 54.000 0.064 0.000 0.994 66 D CB 0.764 41.739 40.800 0.291 0.000 1.127 66 D HN -0.062 nan 8.370 nan 0.000 0.513 67 H N 0.451 119.636 119.070 0.192 0.000 2.679 67 H HA -0.007 4.548 4.556 -0.002 0.000 0.369 67 H C -0.279 175.184 175.328 0.226 0.000 1.178 67 H CA -0.042 56.122 56.048 0.194 0.000 1.419 67 H CB 0.109 29.957 29.762 0.143 0.000 1.458 67 H HN 0.423 nan 8.280 nan 0.000 0.605 68 Y N 1.771 122.260 120.300 0.315 0.000 2.969 68 Y HA -0.126 4.422 4.550 -0.003 0.000 0.339 68 Y C 0.153 176.115 175.900 0.105 0.000 1.272 68 Y CA 0.853 59.124 58.100 0.285 0.000 1.577 68 Y CB 0.214 38.793 38.460 0.199 0.000 1.234 68 Y HN 0.510 nan 8.280 nan 0.000 0.590 69 D N 4.608 124.430 120.400 -0.964 0.000 2.970 69 D HA 0.327 4.966 4.640 -0.002 0.000 0.230 69 D C 0.289 176.077 176.300 -0.855 0.000 1.276 69 D CA 0.208 53.631 54.000 -0.961 0.000 0.910 69 D CB 1.932 41.856 40.800 -1.460 0.000 1.590 69 D HN 0.767 nan 8.370 nan 0.000 0.551 70 A N 4.333 126.915 122.820 -0.397 0.000 1.884 70 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 70 A C 1.923 179.529 177.584 0.037 0.000 1.197 70 A CA 1.613 53.685 52.037 0.058 0.000 0.637 70 A CB -0.302 18.776 19.000 0.130 0.000 0.827 70 A HN 0.702 nan 8.150 nan 0.000 0.450 71 R N -1.918 118.452 120.500 -0.215 0.000 2.189 71 R HA -0.105 4.234 4.340 -0.002 0.000 0.223 71 R C 1.949 178.229 176.300 -0.033 0.000 1.092 71 R CA 1.329 57.332 56.100 -0.163 0.000 0.989 71 R CB -0.343 29.716 30.300 -0.402 0.000 0.876 71 R HN 0.686 nan 8.270 nan 0.000 0.457 72 Y N -0.618 119.558 120.300 -0.207 0.000 2.163 72 Y HA -0.120 4.428 4.550 -0.002 0.000 0.288 72 Y C 1.946 177.654 175.900 -0.320 0.000 1.136 72 Y CA 0.524 58.471 58.100 -0.255 0.000 1.147 72 Y CB -0.901 37.370 38.460 -0.315 0.000 0.987 72 Y HN -0.059 nan 8.280 nan 0.000 0.509 73 F N -0.599 119.425 119.950 0.123 0.000 2.206 73 F HA -0.111 4.414 4.527 -0.003 0.000 0.298 73 F C 2.315 178.225 175.800 0.182 0.000 1.090 73 F CA 0.853 58.944 58.000 0.153 0.000 1.323 73 F CB -0.899 38.236 39.000 0.225 0.000 1.028 73 F HN -0.067 nan 8.300 nan 0.000 0.492 74 L N -0.489 120.987 121.223 0.422 0.000 2.017 74 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 74 L C 2.786 179.605 176.870 -0.084 0.000 1.073 74 L CA 1.497 56.480 54.840 0.238 0.000 0.745 74 L CB -1.407 40.694 42.059 0.070 0.000 0.894 74 L HN 0.260 nan 8.230 nan 0.000 0.432 75 G N 0.097 108.682 108.800 -0.360 0.000 2.459 75 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 75 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 75 G C 1.550 175.983 174.900 -0.779 0.000 1.183 75 G CA 0.952 45.457 45.100 -0.992 0.000 0.776 75 G HN 0.231 nan 8.290 nan 0.000 0.552 76 L N 1.594 122.526 121.223 -0.484 0.000 2.046 76 L HA 0.138 4.477 4.340 -0.002 0.000 0.208 76 L C 2.803 179.564 176.870 -0.180 0.000 1.077 76 L CA 2.465 57.241 54.840 -0.107 0.000 0.747 76 L CB -1.029 40.979 42.059 -0.084 0.000 0.896 76 L HN 0.174 nan 8.230 nan 0.000 0.432 77 G N -1.143 107.483 108.800 -0.289 0.000 2.418 77 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 77 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 77 G C 1.624 176.362 174.900 -0.271 0.000 1.158 77 G CA 0.840 45.576 45.100 -0.607 0.000 0.771 77 G HN 0.650 nan 8.290 nan 0.000 0.545 78 A N 0.143 122.862 122.820 -0.167 0.000 1.917 78 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 78 A C 2.598 180.030 177.584 -0.254 0.000 1.182 78 A CA 1.923 53.820 52.037 -0.234 0.000 0.633 78 A CB -1.107 17.596 19.000 -0.495 0.000 0.819 78 A HN 0.435 nan 8.150 nan 0.000 0.448 79 C N -1.281 117.884 119.300 -0.224 0.000 2.429 79 C HA -0.087 4.372 4.460 -0.002 0.000 0.277 79 C C 2.870 177.773 174.990 -0.144 0.000 1.262 79 C CA 1.212 60.197 59.018 -0.055 0.000 1.733 79 C CB -1.370 26.453 27.740 0.138 0.000 2.010 79 C HN 0.619 nan 8.230 nan 0.000 0.483 80 R N 0.125 120.531 120.500 -0.157 0.000 2.092 80 R HA -0.116 4.223 4.340 -0.002 0.000 0.231 80 R C 2.434 178.543 176.300 -0.318 0.000 1.119 80 R CA 1.110 57.096 56.100 -0.190 0.000 0.970 80 R CB -0.286 29.908 30.300 -0.177 0.000 0.864 80 R HN 0.658 nan 8.270 nan 0.000 0.440 81 Q N -0.056 119.567 119.800 -0.295 0.000 2.030 81 Q HA -0.134 4.204 4.340 -0.002 0.000 0.204 81 Q C 2.136 177.871 176.000 -0.442 0.000 0.986 81 Q CA 1.878 57.459 55.803 -0.369 0.000 0.843 81 Q CB -0.052 28.683 28.738 -0.004 0.000 0.904 81 Q HN 0.257 nan 8.270 nan 0.000 0.420 82 S N 0.946 116.371 115.700 -0.459 0.000 2.420 82 S HA -0.117 4.352 4.470 -0.002 0.000 0.237 82 S C 1.717 175.978 174.600 -0.565 0.000 1.023 82 S CA 0.943 58.664 58.200 -0.799 0.000 0.991 82 S CB -0.090 62.060 63.200 -1.749 0.000 0.792 82 S HN 0.274 nan 8.310 nan 0.000 0.488 83 L N 0.242 121.258 121.223 -0.345 0.000 2.607 83 L HA 0.296 4.635 4.340 -0.002 0.000 0.228 83 L C 1.512 178.262 176.870 -0.200 0.000 1.123 83 L CA 0.225 54.983 54.840 -0.137 0.000 0.890 83 L CB -0.278 41.763 42.059 -0.030 0.000 1.103 83 L HN 0.403 nan 8.230 nan 0.000 0.468 84 G N 1.045 109.577 108.800 -0.447 0.000 2.176 84 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.252 84 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.252 84 G C 0.189 174.841 174.900 -0.414 0.000 1.024 84 G CA -0.085 44.679 45.100 -0.560 0.000 0.755 84 G HN 0.292 nan 8.290 nan 0.000 0.507 85 L N 0.183 121.156 121.223 -0.417 0.000 2.512 85 L HA 0.401 4.739 4.340 -0.002 0.000 0.247 85 L C 1.416 178.158 176.870 -0.212 0.000 1.204 85 L CA -0.990 53.725 54.840 -0.208 0.000 1.153 85 L CB -0.181 41.795 42.059 -0.140 0.000 1.415 85 L HN 0.133 nan 8.230 nan 0.000 0.406 86 Y N 0.184 120.481 120.300 -0.005 0.000 2.395 86 Y HA -0.155 4.399 4.550 0.006 0.000 0.293 86 Y C 2.421 178.312 175.900 -0.016 0.000 1.123 86 Y CA 0.942 59.041 58.100 -0.002 0.000 1.227 86 Y CB 0.131 38.597 38.460 0.010 0.000 1.012 86 Y HN 0.518 nan 8.280 nan 0.000 0.552 87 E N 0.261 120.527 120.200 0.111 0.000 2.047 87 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 87 E C 1.853 178.461 176.600 0.013 0.000 0.987 87 E CA 1.401 57.835 56.400 0.056 0.000 0.799 87 E CB 0.033 29.762 29.700 0.049 0.000 0.752 87 E HN 0.562 nan 8.360 nan 0.000 0.449 88 Q N 0.045 119.836 119.800 -0.014 0.000 2.119 88 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 88 Q C 2.245 178.192 176.000 -0.088 0.000 0.972 88 Q CA 1.096 56.874 55.803 -0.042 0.000 0.847 88 Q CB -0.147 28.561 28.738 -0.050 0.000 0.903 88 Q HN 0.286 nan 8.270 nan 0.000 0.433 89 A N 1.651 124.398 122.820 -0.122 0.000 1.877 89 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 89 A C 2.153 179.579 177.584 -0.264 0.000 1.186 89 A CA 1.311 53.186 52.037 -0.270 0.000 0.620 89 A CB -0.695 18.187 19.000 -0.197 0.000 0.822 89 A HN 0.351 nan 8.150 nan 0.000 0.443 90 L N 0.008 121.215 121.223 -0.026 0.000 2.043 90 L HA -0.262 4.077 4.340 -0.002 0.000 0.212 90 L C 2.426 179.313 176.870 0.028 0.000 1.075 90 L CA 2.543 57.408 54.840 0.043 0.000 0.752 90 L CB -0.797 41.239 42.059 -0.039 0.000 0.891 90 L HN 0.536 nan 8.230 nan 0.000 0.432 91 Q N -0.699 119.102 119.800 0.002 0.000 2.045 91 Q HA -0.215 4.123 4.340 -0.002 0.000 0.206 91 Q C 2.188 178.220 176.000 0.052 0.000 0.991 91 Q CA 2.299 58.120 55.803 0.030 0.000 0.851 91 Q CB -0.331 28.421 28.738 0.024 0.000 0.911 91 Q HN 0.627 nan 8.270 nan 0.000 0.418 92 S N 0.225 115.922 115.700 -0.005 0.000 2.359 92 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 92 S C 1.797 176.470 174.600 0.122 0.000 1.035 92 S CA 1.472 59.721 58.200 0.081 0.000 1.018 92 S CB -0.494 62.669 63.200 -0.062 0.000 0.876 92 S HN 0.354 nan 8.310 nan 0.000 0.448 93 Y N 1.645 122.065 120.300 0.200 0.000 2.224 93 Y HA -0.044 4.506 4.550 -0.001 0.000 0.289 93 Y C 2.975 178.894 175.900 0.031 0.000 1.146 93 Y CA 0.327 58.576 58.100 0.247 0.000 1.182 93 Y CB -1.219 37.408 38.460 0.279 0.000 0.983 93 Y HN 0.263 nan 8.280 nan 0.000 0.524 94 S N -0.809 114.978 115.700 0.146 0.000 2.356 94 S HA -0.278 4.190 4.470 -0.002 0.000 0.223 94 S C 2.063 176.605 174.600 -0.096 0.000 1.032 94 S CA 1.311 59.532 58.200 0.035 0.000 1.005 94 S CB -0.711 62.521 63.200 0.054 0.000 0.867 94 S HN 0.522 nan 8.310 nan 0.000 0.449 95 Y N 1.900 122.076 120.300 -0.206 0.000 2.145 95 Y HA 0.002 4.550 4.550 -0.003 0.000 0.286 95 Y C 2.391 177.925 175.900 -0.611 0.000 1.145 95 Y CA 1.551 59.437 58.100 -0.357 0.000 1.148 95 Y CB -1.046 37.210 38.460 -0.341 0.000 0.981 95 Y HN 0.325 nan 8.280 nan 0.000 0.507 96 G N -0.099 108.283 108.800 -0.696 0.000 2.553 96 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.218 96 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.218 96 G C 1.864 175.991 174.900 -1.287 0.000 1.195 96 G CA 1.470 45.721 45.100 -1.414 0.000 0.779 96 G HN 0.604 nan 8.290 nan 0.000 0.577 97 A N 0.349 122.671 122.820 -0.830 0.000 1.917 97 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 97 A C 2.417 179.827 177.584 -0.289 0.000 1.182 97 A CA 1.944 53.828 52.037 -0.255 0.000 0.633 97 A CB -0.512 18.471 19.000 -0.027 0.000 0.819 97 A HN 0.591 nan 8.150 nan 0.000 0.448 98 L N -1.504 119.482 121.223 -0.395 0.000 2.042 98 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 98 L C 2.054 178.633 176.870 -0.485 0.000 1.076 98 L CA 2.045 56.643 54.840 -0.403 0.000 0.749 98 L CB -0.298 41.483 42.059 -0.463 0.000 0.893 98 L HN 0.297 nan 8.230 nan 0.000 0.432 99 M N -1.540 117.643 119.600 -0.695 0.000 2.509 99 M HA 0.186 4.665 4.480 -0.002 0.000 0.250 99 M C 0.015 175.925 176.300 -0.651 0.000 1.132 99 M CA 0.362 55.175 55.300 -0.812 0.000 1.080 99 M CB -0.606 31.199 32.600 -1.325 0.000 1.408 99 M HN 0.225 nan 8.290 nan 0.000 0.484 100 D N 0.926 121.091 120.400 -0.392 0.000 2.517 100 D HA 0.192 4.831 4.640 -0.002 0.000 0.263 100 D C 0.940 177.239 176.300 -0.002 0.000 1.233 100 D CA -0.054 53.879 54.000 -0.113 0.000 0.849 100 D CB 0.298 41.196 40.800 0.163 0.000 1.261 100 D HN 0.285 nan 8.370 nan 0.000 0.516 101 I N -0.322 120.218 120.570 -0.051 0.000 2.830 101 I HA -0.055 4.114 4.170 -0.002 0.000 0.263 101 I C 0.586 176.718 176.117 0.026 0.000 1.230 101 I CA 0.739 62.028 61.300 -0.019 0.000 1.480 101 I CB -0.217 37.755 38.000 -0.047 0.000 1.095 101 I HN 0.008 nan 8.210 nan 0.000 0.455 102 N N 1.001 119.723 118.700 0.037 0.000 2.336 102 N HA -0.008 4.730 4.740 -0.002 0.000 0.189 102 N C 0.518 176.055 175.510 0.044 0.000 1.113 102 N CA -0.133 52.940 53.050 0.038 0.000 0.858 102 N CB -0.149 38.356 38.487 0.032 0.000 0.970 102 N HN 0.367 nan 8.380 nan 0.000 0.471 103 E N 2.401 122.656 120.200 0.092 0.000 2.070 103 E HA 0.150 4.499 4.350 -0.002 0.000 0.282 103 E C -1.674 174.902 176.600 -0.039 0.000 1.104 103 E CA -2.455 53.975 56.400 0.050 0.000 0.876 103 E CB 0.876 30.681 29.700 0.176 0.000 1.055 103 E HN 0.101 nan 8.360 nan 0.000 0.401 104 P HA -0.067 nan 4.420 nan 0.000 0.225 104 P C 0.613 177.805 177.300 -0.180 0.000 1.156 104 P CA 0.686 63.667 63.100 -0.199 0.000 0.787 104 P CB 0.364 31.865 31.700 -0.331 0.000 0.802 105 R N -1.447 118.875 120.500 -0.295 0.000 2.148 105 R HA -0.029 4.310 4.340 -0.002 0.000 0.227 105 R C 2.128 178.300 176.300 -0.214 0.000 1.103 105 R CA 0.951 56.894 56.100 -0.261 0.000 0.983 105 R CB -0.639 29.512 30.300 -0.248 0.000 0.874 105 R HN 0.168 nan 8.270 nan 0.000 0.451 106 F N 1.097 121.073 119.950 0.044 0.000 2.031 106 F HA -0.085 4.440 4.527 -0.003 0.000 0.295 106 F C -0.569 175.206 175.800 -0.041 0.000 1.133 106 F CA 0.820 58.845 58.000 0.042 0.000 1.188 106 F CB -1.720 37.345 39.000 0.107 0.000 0.974 106 F HN -0.013 nan 8.300 nan 0.000 0.473 107 P HA -0.219 nan 4.420 nan 0.000 0.218 107 P C 1.845 179.073 177.300 -0.119 0.000 1.148 107 P CA 1.439 64.557 63.100 0.030 0.000 0.822 107 P CB -0.416 31.316 31.700 0.052 0.000 0.784 108 F N 0.852 120.672 119.950 -0.217 0.000 2.069 108 F HA -0.223 4.304 4.527 0.000 0.000 0.298 108 F C 2.493 178.045 175.800 -0.414 0.000 1.113 108 F CA 1.798 59.630 58.000 -0.279 0.000 1.214 108 F CB -0.735 38.088 39.000 -0.294 0.000 0.978 108 F HN -0.045 nan 8.300 nan 0.000 0.474 109 H N -0.235 118.709 119.070 -0.211 0.000 2.428 109 H HA 0.069 4.625 4.556 -0.001 0.000 0.296 109 H C 2.336 177.344 175.328 -0.534 0.000 1.062 109 H CA 1.069 56.814 56.048 -0.504 0.000 1.350 109 H CB -0.766 28.378 29.762 -1.030 0.000 1.403 109 H HN 0.424 nan 8.280 nan 0.000 0.533 110 A N 1.203 123.836 122.820 -0.311 0.000 1.930 110 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 110 A C 2.693 180.121 177.584 -0.260 0.000 1.175 110 A CA 1.472 53.442 52.037 -0.111 0.000 0.627 110 A CB -0.647 18.363 19.000 0.016 0.000 0.815 110 A HN 0.412 nan 8.150 nan 0.000 0.443 111 A N -0.081 122.468 122.820 -0.451 0.000 1.877 111 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 111 A C 1.882 179.130 177.584 -0.561 0.000 1.186 111 A CA 1.633 53.241 52.037 -0.714 0.000 0.620 111 A CB -0.624 17.222 19.000 -1.923 0.000 0.822 111 A HN 0.616 nan 8.150 nan 0.000 0.443 112 E N -0.697 119.185 120.200 -0.530 0.000 2.086 112 E HA -0.265 4.084 4.350 -0.002 0.000 0.200 112 E C 2.103 178.653 176.600 -0.083 0.000 1.012 112 E CA 1.672 57.980 56.400 -0.154 0.000 0.812 112 E CB -0.462 29.210 29.700 -0.047 0.000 0.743 112 E HN 0.718 nan 8.360 nan 0.000 0.453 113 C N 0.278 119.556 119.300 -0.037 0.000 2.440 113 C HA -0.079 4.380 4.460 -0.002 0.000 0.278 113 C C 2.443 177.380 174.990 -0.088 0.000 1.295 113 C CA 0.194 59.211 59.018 -0.001 0.000 1.738 113 C CB -1.115 26.691 27.740 0.111 0.000 1.987 113 C HN 0.456 nan 8.230 nan 0.000 0.492 114 H N 0.422 119.448 119.070 -0.074 0.000 2.387 114 H HA -0.054 4.501 4.556 -0.003 0.000 0.299 114 H C 2.301 177.573 175.328 -0.092 0.000 1.099 114 H CA 1.249 57.248 56.048 -0.081 0.000 1.315 114 H CB -0.519 29.171 29.762 -0.120 0.000 1.380 114 H HN 0.450 nan 8.280 nan 0.000 0.513 115 L N 0.592 121.821 121.223 0.009 0.000 1.976 115 L HA -0.213 4.125 4.340 -0.002 0.000 0.209 115 L C 2.574 179.389 176.870 -0.091 0.000 1.071 115 L CA 1.253 56.083 54.840 -0.017 0.000 0.746 115 L CB -0.289 41.777 42.059 0.011 0.000 0.890 115 L HN 0.254 nan 8.230 nan 0.000 0.432 116 Q N -0.482 119.182 119.800 -0.226 0.000 2.197 116 Q HA -0.206 4.133 4.340 -0.002 0.000 0.207 116 Q C 1.861 177.730 176.000 -0.219 0.000 0.984 116 Q CA 1.218 56.790 55.803 -0.384 0.000 0.869 116 Q CB -0.363 27.720 28.738 -1.091 0.000 0.906 116 Q HN 0.352 nan 8.270 nan 0.000 0.426 117 L N -0.244 120.910 121.223 -0.114 0.000 2.599 117 L HA 0.140 4.479 4.340 -0.002 0.000 0.230 117 L C 0.966 177.839 176.870 0.006 0.000 1.141 117 L CA 0.838 55.671 54.840 -0.011 0.000 0.877 117 L CB -0.875 41.215 42.059 0.053 0.000 1.009 117 L HN 0.338 nan 8.230 nan 0.000 0.447 118 G N 0.635 109.427 108.800 -0.013 0.000 2.356 118 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.296 118 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.296 118 G C 0.202 175.106 174.900 0.008 0.000 1.022 118 G CA 0.674 45.773 45.100 -0.002 0.000 0.961 118 G HN 0.407 nan 8.290 nan 0.000 0.510 119 D N -0.125 120.287 120.400 0.020 0.000 2.458 119 D HA 0.386 5.025 4.640 -0.002 0.000 0.258 119 D C 1.701 177.969 176.300 -0.053 0.000 1.134 119 D CA -0.730 53.264 54.000 -0.010 0.000 0.915 119 D CB 0.073 40.884 40.800 0.019 0.000 1.028 119 D HN 0.201 nan 8.370 nan 0.000 0.508 120 L N 1.389 122.588 121.223 -0.039 0.000 2.240 120 L HA 0.025 4.364 4.340 -0.002 0.000 0.211 120 L C 1.551 178.381 176.870 -0.066 0.000 1.106 120 L CA 0.326 55.148 54.840 -0.031 0.000 0.793 120 L CB -0.108 41.948 42.059 -0.004 0.000 0.927 120 L HN 0.155 nan 8.230 nan 0.000 0.446 121 D N 1.168 121.513 120.400 -0.092 0.000 2.104 121 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 121 D C 2.240 178.419 176.300 -0.203 0.000 0.994 121 D CA 1.732 55.661 54.000 -0.118 0.000 0.830 121 D CB -0.401 40.333 40.800 -0.110 0.000 0.959 121 D HN 0.331 nan 8.370 nan 0.000 0.452 122 G N 0.645 109.232 108.800 -0.355 0.000 2.421 122 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 122 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 122 G C 1.717 176.305 174.900 -0.520 0.000 1.171 122 G CA 1.394 46.027 45.100 -0.778 0.000 0.775 122 G HN 0.413 nan 8.290 nan 0.000 0.543 123 A N 0.486 123.148 122.820 -0.263 0.000 1.933 123 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 123 A C 2.160 179.679 177.584 -0.108 0.000 1.175 123 A CA 2.002 53.938 52.037 -0.167 0.000 0.628 123 A CB -0.434 18.559 19.000 -0.012 0.000 0.814 123 A HN 0.480 nan 8.150 nan 0.000 0.444 124 E N -0.209 119.983 120.200 -0.013 0.000 2.051 124 E HA -0.145 4.203 4.350 -0.002 0.000 0.192 124 E C 2.208 178.858 176.600 0.084 0.000 0.991 124 E CA 1.287 57.739 56.400 0.085 0.000 0.799 124 E CB -0.124 29.593 29.700 0.029 0.000 0.748 124 E HN 0.518 nan 8.360 nan 0.000 0.449 125 S N -0.261 115.426 115.700 -0.021 0.000 2.365 125 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 125 S C 1.821 176.449 174.600 0.046 0.000 1.039 125 S CA 1.262 59.456 58.200 -0.009 0.000 1.033 125 S CB -0.568 62.582 63.200 -0.084 0.000 0.887 125 S HN 0.542 nan 8.310 nan 0.000 0.447 126 G N 0.214 108.976 108.800 -0.064 0.000 2.402 126 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.216 126 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.216 126 G C 1.097 175.949 174.900 -0.081 0.000 1.162 126 G CA 0.516 45.550 45.100 -0.109 0.000 0.777 126 G HN 0.455 nan 8.290 nan 0.000 0.539 127 F N -0.402 119.563 119.950 0.024 0.000 2.146 127 F HA 0.057 4.582 4.527 -0.003 0.000 0.298 127 F C 2.317 178.160 175.800 0.072 0.000 1.096 127 F CA 0.392 58.406 58.000 0.022 0.000 1.275 127 F CB -0.943 38.047 39.000 -0.016 0.000 1.008 127 F HN 0.224 nan 8.300 nan 0.000 0.480 128 Y N 0.029 120.430 120.300 0.169 0.000 2.114 128 Y HA -0.292 4.253 4.550 -0.008 0.000 0.284 128 Y C 2.853 178.795 175.900 0.070 0.000 1.143 128 Y CA 1.997 60.155 58.100 0.097 0.000 1.135 128 Y CB -0.652 37.840 38.460 0.054 0.000 0.980 128 Y HN 0.034 nan 8.280 nan 0.000 0.499 129 S N -0.091 115.773 115.700 0.272 0.000 2.368 129 S HA -0.209 4.259 4.470 -0.002 0.000 0.225 129 S C 2.217 176.852 174.600 0.058 0.000 1.030 129 S CA 1.236 59.530 58.200 0.157 0.000 0.999 129 S CB -0.833 62.449 63.200 0.137 0.000 0.844 129 S HN 0.631 nan 8.310 nan 0.000 0.459 130 A N 1.994 124.867 122.820 0.088 0.000 1.877 130 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 130 A C 2.229 179.833 177.584 0.033 0.000 1.186 130 A CA 1.749 53.840 52.037 0.088 0.000 0.620 130 A CB -0.846 18.298 19.000 0.239 0.000 0.822 130 A HN 0.638 nan 8.150 nan 0.000 0.443 131 R N -0.375 120.143 120.500 0.030 0.000 2.083 131 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 131 R C 2.292 178.528 176.300 -0.107 0.000 1.137 131 R CA 1.605 57.675 56.100 -0.050 0.000 0.951 131 R CB -0.441 29.805 30.300 -0.090 0.000 0.851 131 R HN 0.438 nan 8.270 nan 0.000 0.434 132 A N 0.979 123.702 122.820 -0.161 0.000 1.933 132 A HA -0.108 4.210 4.320 -0.002 0.000 0.218 132 A C 2.219 179.766 177.584 -0.061 0.000 1.175 132 A CA 1.121 53.076 52.037 -0.137 0.000 0.628 132 A CB -0.446 18.464 19.000 -0.150 0.000 0.814 132 A HN 0.349 nan 8.150 nan 0.000 0.444 133 L N -0.906 120.292 121.223 -0.043 0.000 2.027 133 L HA -0.172 4.167 4.340 -0.002 0.000 0.206 133 L C 3.124 179.972 176.870 -0.037 0.000 1.074 133 L CA 1.094 55.915 54.840 -0.031 0.000 0.745 133 L CB -0.548 41.492 42.059 -0.031 0.000 0.898 133 L HN 0.430 nan 8.230 nan 0.000 0.433 134 A N -0.005 122.778 122.820 -0.062 0.000 1.902 134 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 134 A C 2.499 180.088 177.584 0.007 0.000 1.181 134 A CA 1.643 53.658 52.037 -0.037 0.000 0.623 134 A CB -0.720 18.240 19.000 -0.068 0.000 0.818 134 A HN 0.405 nan 8.150 nan 0.000 0.443 135 A N -0.329 122.479 122.820 -0.020 0.000 2.024 135 A HA 0.182 4.501 4.320 -0.002 0.000 0.220 135 A C 2.222 179.802 177.584 -0.005 0.000 1.164 135 A CA 1.806 53.833 52.037 -0.018 0.000 0.643 135 A CB -0.702 18.274 19.000 -0.039 0.000 0.806 135 A HN 1.106 nan 8.150 nan 0.000 0.451 136 A N -1.531 121.288 122.820 -0.001 0.000 2.238 136 A HA 0.250 4.569 4.320 -0.002 0.000 0.208 136 A C 0.745 178.344 177.584 0.023 0.000 1.177 136 A CA 0.119 52.160 52.037 0.007 0.000 0.804 136 A CB -0.070 18.933 19.000 0.005 0.000 0.823 136 A HN 0.594 nan 8.150 nan 0.000 0.482 137 Q N -0.755 119.071 119.800 0.044 0.000 2.309 137 Q HA 0.287 4.626 4.340 -0.002 0.000 0.270 137 Q C -2.188 173.836 176.000 0.040 0.000 1.023 137 Q CA -2.037 53.806 55.803 0.066 0.000 0.758 137 Q CB 2.283 31.117 28.738 0.161 0.000 1.247 137 Q HN 0.074 nan 8.270 nan 0.000 0.455 138 P HA -0.196 nan 4.420 nan 0.000 0.217 138 P C 0.869 178.143 177.300 -0.044 0.000 1.150 138 P CA 1.228 64.318 63.100 -0.016 0.000 0.832 138 P CB 0.305 31.992 31.700 -0.021 0.000 0.787 139 A N -0.625 122.137 122.820 -0.095 0.000 1.978 139 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 139 A C 1.582 179.020 177.584 -0.243 0.000 1.170 139 A CA 1.450 53.369 52.037 -0.197 0.000 0.636 139 A CB -1.458 17.363 19.000 -0.298 0.000 0.810 139 A HN 0.273 nan 8.150 nan 0.000 0.448 140 H N -0.973 118.073 119.070 -0.040 0.000 2.568 140 H HA 0.158 4.713 4.556 -0.001 0.000 0.302 140 H C 1.386 176.680 175.328 -0.057 0.000 1.065 140 H CA 0.238 56.253 56.048 -0.055 0.000 1.140 140 H CB 0.120 29.847 29.762 -0.060 0.000 1.474 140 H HN 0.696 nan 8.280 nan 0.000 0.545 141 E N 1.222 121.440 120.200 0.031 0.000 2.072 141 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 141 E C 2.089 178.686 176.600 -0.006 0.000 0.985 141 E CA 0.799 57.205 56.400 0.009 0.000 0.801 141 E CB 0.379 30.074 29.700 -0.007 0.000 0.750 141 E HN 0.448 nan 8.360 nan 0.000 0.452 142 A N 1.560 124.372 122.820 -0.012 0.000 1.865 142 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 142 A C 2.205 179.761 177.584 -0.046 0.000 1.191 142 A CA 1.594 53.614 52.037 -0.027 0.000 0.623 142 A CB -0.887 18.096 19.000 -0.028 0.000 0.826 142 A HN 0.367 nan 8.150 nan 0.000 0.444 143 L N -0.039 121.154 121.223 -0.049 0.000 2.043 143 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 143 L C 2.649 179.450 176.870 -0.114 0.000 1.075 143 L CA 2.319 57.082 54.840 -0.128 0.000 0.752 143 L CB -0.891 41.082 42.059 -0.143 0.000 0.891 143 L HN 0.397 nan 8.230 nan 0.000 0.432 144 A N -0.695 122.089 122.820 -0.059 0.000 1.997 144 A HA -0.204 4.115 4.320 -0.002 0.000 0.221 144 A C 2.329 179.889 177.584 -0.040 0.000 1.172 144 A CA 2.154 54.164 52.037 -0.045 0.000 0.645 144 A CB -1.039 17.941 19.000 -0.034 0.000 0.813 144 A HN 0.631 nan 8.150 nan 0.000 0.454 145 A N -1.620 121.173 122.820 -0.044 0.000 2.147 145 A HA 0.206 4.524 4.320 -0.002 0.000 0.211 145 A C 2.024 179.583 177.584 -0.041 0.000 1.160 145 A CA 0.834 52.847 52.037 -0.039 0.000 0.781 145 A CB -0.274 18.706 19.000 -0.034 0.000 0.842 145 A HN 0.492 nan 8.150 nan 0.000 0.475 146 R N -0.035 120.431 120.500 -0.056 0.000 2.081 146 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 146 R C 2.288 178.619 176.300 0.052 0.000 1.131 146 R CA 1.448 57.528 56.100 -0.033 0.000 0.960 146 R CB -0.279 29.945 30.300 -0.127 0.000 0.856 146 R HN 0.466 nan 8.270 nan 0.000 0.436 147 A N 0.008 122.887 122.820 0.097 0.000 1.858 147 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 147 A C 2.342 179.927 177.584 0.002 0.000 1.190 147 A CA 1.688 53.840 52.037 0.192 0.000 0.617 147 A CB -1.430 17.710 19.000 0.233 0.000 0.827 147 A HN 0.538 nan 8.150 nan 0.000 0.443 148 G N -0.345 108.446 108.800 -0.014 0.000 2.529 148 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.219 148 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.219 148 G C 1.773 176.635 174.900 -0.063 0.000 1.177 148 G CA 1.998 47.075 45.100 -0.038 0.000 0.773 148 G HN 0.899 nan 8.290 nan 0.000 0.573 149 A N 0.012 122.785 122.820 -0.079 0.000 1.898 149 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 149 A C 2.445 179.932 177.584 -0.161 0.000 1.181 149 A CA 1.978 53.960 52.037 -0.092 0.000 0.620 149 A CB -0.314 18.643 19.000 -0.071 0.000 0.819 149 A HN 0.298 nan 8.150 nan 0.000 0.442 150 M N -0.946 118.478 119.600 -0.294 0.000 2.159 150 M HA -0.084 4.395 4.480 -0.002 0.000 0.263 150 M C 2.137 178.151 176.300 -0.478 0.000 1.063 150 M CA 1.100 56.044 55.300 -0.594 0.000 1.110 150 M CB -1.326 30.468 32.600 -1.343 0.000 1.374 150 M HN 0.467 nan 8.290 nan 0.000 0.411 151 L N 1.095 122.161 121.223 -0.262 0.000 1.989 151 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 151 L C 2.119 178.990 176.870 0.001 0.000 1.071 151 L CA 2.007 56.843 54.840 -0.008 0.000 0.749 151 L CB -0.836 41.272 42.059 0.082 0.000 0.890 151 L HN 0.349 nan 8.230 nan 0.000 0.431 152 E N -0.269 119.916 120.200 -0.026 0.000 2.097 152 E HA -0.281 4.068 4.350 -0.002 0.000 0.196 152 E C 2.149 178.736 176.600 -0.022 0.000 1.000 152 E CA 1.202 57.594 56.400 -0.014 0.000 0.804 152 E CB -0.446 29.242 29.700 -0.020 0.000 0.740 152 E HN 0.682 nan 8.360 nan 0.000 0.454 153 A N 1.735 124.523 122.820 -0.053 0.000 1.873 153 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 153 A C 2.713 180.290 177.584 -0.012 0.000 1.193 153 A CA 2.444 54.454 52.037 -0.045 0.000 0.629 153 A CB -1.419 17.530 19.000 -0.085 0.000 0.826 153 A HN 0.251 nan 8.150 nan 0.000 0.447 154 V N -0.039 119.880 119.914 0.009 0.000 2.261 154 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 154 V C 2.755 178.869 176.094 0.034 0.000 1.047 154 V CA 3.423 65.753 62.300 0.051 0.000 1.015 154 V CB -2.022 29.878 31.823 0.128 0.000 0.642 154 V HN 0.778 nan 8.190 nan 0.000 0.446 155 T N -1.877 112.698 114.554 0.034 0.000 2.996 155 T HA 0.308 4.657 4.350 -0.002 0.000 0.271 155 T C 0.895 175.602 174.700 0.012 0.000 1.126 155 T CA 1.225 63.339 62.100 0.024 0.000 1.103 155 T CB -0.651 68.234 68.868 0.029 0.000 0.870 155 T HN 1.518 nan 8.240 nan 0.000 0.528 156 A N 0.000 122.825 122.820 0.009 0.000 2.254 156 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 156 A CA 0.000 52.039 52.037 0.004 0.000 0.836 156 A CB 0.000 19.000 19.000 0.000 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486