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 3apa_1_A DATA FIRST_RESID 22 DATA SEQUENCE RSSSYSGEYG SGGGKRFSHS GNQLDGPITA LRVRVNTYYI VGLQVRYGKV DATA SEQUENCE WSDYVGGRNG DLEEIFLHPG ESVIQVSGKY KWYLKKLVFV TDKGRYLSFG DATA SEQUENCE KDSGTSFNAV PLHPNTVLRF ISGRSGSLID AIGLHWDV 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.084 176.300 -0.360 0.000 0.893 22 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 22 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 23 S N 1.088 116.686 115.700 -0.169 0.000 2.502 23 S HA 0.055 4.518 4.470 -0.012 0.000 0.215 23 S C 0.374 175.083 174.600 0.182 0.000 1.009 23 S CA 0.361 58.496 58.200 -0.107 0.000 0.908 23 S CB 0.278 63.488 63.200 0.017 0.000 0.801 23 S HN 0.748 nan 8.310 nan 0.000 0.505 24 S N 2.341 118.150 115.700 0.182 0.000 2.576 24 S HA 0.579 5.042 4.470 -0.012 0.000 0.276 24 S C 0.015 174.830 174.600 0.359 0.000 1.339 24 S CA -0.461 57.901 58.200 0.271 0.000 1.039 24 S CB 1.104 64.434 63.200 0.217 0.000 0.902 24 S HN 0.355 nan 8.310 nan 0.000 0.516 25 S N 1.209 117.123 115.700 0.357 0.000 2.596 25 S HA 0.630 5.093 4.470 -0.012 0.000 0.270 25 S C -1.505 173.307 174.600 0.353 0.000 1.155 25 S CA -0.974 57.417 58.200 0.318 0.000 0.827 25 S CB 1.068 64.381 63.200 0.189 0.000 1.130 25 S HN 1.089 nan 8.310 nan 0.000 0.467 26 Y N 0.535 120.885 120.300 0.083 0.000 2.421 26 Y HA 0.694 5.237 4.550 -0.011 0.000 0.339 26 Y C -1.225 174.639 175.900 -0.060 0.000 0.996 26 Y CA -0.325 57.689 58.100 -0.142 0.000 1.046 26 Y CB 2.145 40.433 38.460 -0.286 0.000 1.226 26 Y HN 0.850 nan 8.280 nan 0.000 0.445 27 S N 4.028 119.295 115.700 -0.721 0.000 2.519 27 S HA 0.900 5.363 4.470 -0.012 0.000 0.309 27 S C -0.254 173.686 174.600 -1.100 0.000 1.100 27 S CA -0.035 57.860 58.200 -0.508 0.000 1.059 27 S CB 1.292 64.613 63.200 0.202 0.000 1.008 27 S HN 1.302 nan 8.310 nan 0.000 0.478 28 G N 1.998 110.014 108.800 -1.307 0.000 2.315 28 G HA2 0.078 4.031 3.960 -0.012 0.000 0.296 28 G HA3 0.078 4.031 3.960 -0.012 0.000 0.296 28 G C -1.491 172.869 174.900 -0.900 0.000 1.289 28 G CA -1.019 43.136 45.100 -1.575 0.000 0.996 28 G HN 0.650 nan 8.290 nan 0.000 0.487 29 E N -0.427 119.442 120.200 -0.551 0.000 2.338 29 E HA 0.514 4.857 4.350 -0.012 0.000 0.272 29 E C -0.911 175.218 176.600 -0.784 0.000 1.029 29 E CA -0.417 55.638 56.400 -0.575 0.000 0.872 29 E CB 0.397 29.944 29.700 -0.255 0.000 1.015 29 E HN 0.372 nan 8.360 nan 0.000 0.417 30 Y N 2.958 122.926 120.300 -0.553 0.000 2.335 30 Y HA 0.544 5.089 4.550 -0.009 0.000 0.339 30 Y C 0.993 176.393 175.900 -0.834 0.000 0.987 30 Y CA 0.416 58.036 58.100 -0.801 0.000 1.140 30 Y CB 1.693 39.433 38.460 -1.201 0.000 1.173 30 Y HN 0.795 nan 8.280 nan 0.000 0.486 31 G N 0.851 109.020 108.800 -1.051 0.000 2.301 31 G HA2 0.063 4.016 3.960 -0.012 0.000 0.194 31 G HA3 0.063 4.016 3.960 -0.012 0.000 0.194 31 G C -0.810 173.816 174.900 -0.457 0.000 1.266 31 G CA -0.254 44.380 45.100 -0.776 0.000 1.210 31 G HN 0.715 nan 8.290 nan 0.000 0.524 32 S N -1.743 113.814 115.700 -0.239 0.000 2.823 32 S HA 0.696 5.159 4.470 -0.012 0.000 0.316 32 S C 1.221 175.790 174.600 -0.052 0.000 1.116 32 S CA 0.845 58.953 58.200 -0.152 0.000 0.911 32 S CB 1.200 64.343 63.200 -0.096 0.000 1.276 32 S HN 1.998 nan 8.310 nan 0.000 0.565 33 G N -0.201 108.611 108.800 0.020 0.000 3.126 33 G HA2 0.420 4.373 3.960 -0.012 0.000 0.224 33 G HA3 0.420 4.373 3.960 -0.012 0.000 0.224 33 G C 0.572 175.511 174.900 0.064 0.000 1.142 33 G CA 0.246 45.363 45.100 0.029 0.000 0.759 33 G HN 0.826 nan 8.290 nan 0.000 0.550 34 G N -0.786 108.077 108.800 0.105 0.000 2.621 34 G HA2 0.563 4.516 3.960 -0.012 0.000 0.271 34 G HA3 0.563 4.516 3.960 -0.012 0.000 0.271 34 G C 0.824 175.791 174.900 0.112 0.000 1.236 34 G CA 0.263 45.432 45.100 0.116 0.000 0.958 34 G HN 1.225 nan 8.290 nan 0.000 0.512 35 G N -0.780 108.085 108.800 0.108 0.000 2.645 35 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.246 35 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.246 35 G C -0.455 174.495 174.900 0.082 0.000 1.322 35 G CA 0.105 45.264 45.100 0.098 0.000 0.898 35 G HN 0.747 nan 8.290 nan 0.000 0.573 36 K N 0.735 121.192 120.400 0.095 0.000 2.259 36 K HA 0.433 4.745 4.320 -0.012 0.000 0.252 36 K C 0.813 177.486 176.600 0.122 0.000 0.936 36 K CA -0.764 55.576 56.287 0.088 0.000 0.810 36 K CB 1.687 34.237 32.500 0.082 0.000 1.143 36 K HN 0.976 nan 8.250 nan 0.000 0.427 37 R N 1.689 122.233 120.500 0.073 0.000 2.623 37 R HA 0.287 4.620 4.340 -0.012 0.000 0.271 37 R C -0.343 176.040 176.300 0.137 0.000 1.043 37 R CA 0.073 56.196 56.100 0.039 0.000 1.083 37 R CB -0.163 30.124 30.300 -0.021 0.000 0.974 37 R HN 0.470 nan 8.270 nan 0.000 0.436 38 F N -0.984 118.969 119.950 0.006 0.000 2.613 38 F HA 0.708 5.227 4.527 -0.013 0.000 0.314 38 F C -1.115 174.690 175.800 0.009 0.000 1.075 38 F CA -1.189 56.818 58.000 0.012 0.000 0.945 38 F CB 2.212 41.222 39.000 0.017 0.000 1.310 38 F HN 0.620 nan 8.300 nan 0.000 0.467 39 S N -0.470 115.340 115.700 0.184 0.000 2.543 39 S HA 0.369 4.831 4.470 -0.012 0.000 0.271 39 S C -1.051 173.691 174.600 0.235 0.000 1.148 39 S CA -0.598 57.645 58.200 0.070 0.000 0.914 39 S CB 0.772 63.947 63.200 -0.043 0.000 1.096 39 S HN 0.921 nan 8.310 nan 0.000 0.471 40 H N 2.377 121.507 119.070 0.101 0.000 2.519 40 H HA 0.184 4.733 4.556 -0.012 0.000 0.289 40 H C 1.873 176.823 175.328 -0.629 0.000 1.040 40 H CA 0.152 56.136 56.048 -0.106 0.000 1.165 40 H CB 0.534 30.360 29.762 0.107 0.000 1.462 40 H HN 0.542 nan 8.280 nan 0.000 0.555 41 S N 0.672 115.882 115.700 -0.816 0.000 2.381 41 S HA -0.212 4.251 4.470 -0.012 0.000 0.230 41 S C 2.509 176.621 174.600 -0.814 0.000 1.052 41 S CA 1.628 58.968 58.200 -1.434 0.000 1.068 41 S CB -0.479 62.222 63.200 -0.833 0.000 0.918 41 S HN 0.706 nan 8.310 nan 0.000 0.448 42 G N 0.605 109.121 108.800 -0.475 0.000 2.448 42 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.219 42 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.219 42 G C 1.258 175.936 174.900 -0.371 0.000 1.127 42 G CA 1.022 45.917 45.100 -0.341 0.000 0.766 42 G HN 0.627 nan 8.290 nan 0.000 0.552 43 N N 0.905 119.295 118.700 -0.518 0.000 2.381 43 N HA -0.070 4.663 4.740 -0.012 0.000 0.182 43 N C 2.305 177.482 175.510 -0.555 0.000 1.025 43 N CA 1.204 53.867 53.050 -0.645 0.000 0.888 43 N CB -0.220 37.530 38.487 -1.228 0.000 0.965 43 N HN 0.658 nan 8.380 nan 0.000 0.438 44 Q N 0.358 119.901 119.800 -0.428 0.000 2.364 44 Q HA -0.068 4.265 4.340 -0.012 0.000 0.209 44 Q C 1.506 177.478 176.000 -0.046 0.000 0.977 44 Q CA 0.811 56.548 55.803 -0.110 0.000 0.885 44 Q CB -0.376 28.376 28.738 0.023 0.000 0.941 44 Q HN 0.412 nan 8.270 nan 0.000 0.464 45 L N 1.206 122.366 121.223 -0.105 0.000 2.191 45 L HA -0.158 4.175 4.340 -0.012 0.000 0.212 45 L C 1.533 178.384 176.870 -0.032 0.000 1.103 45 L CA 0.917 55.722 54.840 -0.059 0.000 0.769 45 L CB -0.258 41.754 42.059 -0.078 0.000 0.908 45 L HN 0.180 nan 8.230 nan 0.000 0.438 46 D N -0.067 120.312 120.400 -0.036 0.000 2.269 46 D HA 0.086 4.718 4.640 -0.012 0.000 0.208 46 D C 1.100 177.423 176.300 0.038 0.000 0.963 46 D CA 1.158 55.160 54.000 0.003 0.000 0.864 46 D CB 0.356 41.163 40.800 0.013 0.000 0.936 46 D HN 0.394 nan 8.370 nan 0.000 0.505 47 G N 0.024 108.868 108.800 0.072 0.000 2.369 47 G HA2 0.059 4.012 3.960 -0.012 0.000 0.307 47 G HA3 0.059 4.012 3.960 -0.012 0.000 0.307 47 G C -2.959 172.022 174.900 0.135 0.000 1.327 47 G CA -1.014 44.133 45.100 0.078 0.000 0.963 47 G HN -0.201 nan 8.290 nan 0.000 0.590 48 P HA 0.362 nan 4.420 nan 0.000 0.272 48 P C 0.366 177.666 177.300 -0.000 0.000 1.230 48 P CA -0.167 62.981 63.100 0.081 0.000 0.788 48 P CB 0.636 32.365 31.700 0.048 0.000 0.949 49 I N 1.776 122.311 120.570 -0.058 0.000 2.668 49 I HA -0.063 4.100 4.170 -0.012 0.000 0.285 49 I C 1.637 177.622 176.117 -0.219 0.000 1.168 49 I CA 0.927 62.058 61.300 -0.281 0.000 1.424 49 I CB 0.034 37.872 38.000 -0.270 0.000 1.377 49 I HN 0.503 nan 8.210 nan 0.000 0.560 50 T N 1.657 116.030 114.554 -0.301 0.000 3.016 50 T HA 0.615 4.958 4.350 -0.012 0.000 0.271 50 T C 0.131 174.691 174.700 -0.232 0.000 0.968 50 T CA 0.090 62.070 62.100 -0.200 0.000 0.891 50 T CB 0.595 69.373 68.868 -0.149 0.000 1.149 50 T HN 0.713 nan 8.240 nan 0.000 0.524 51 A N 0.668 123.231 122.820 -0.428 0.000 2.586 51 A HA 0.732 5.045 4.320 -0.012 0.000 0.291 51 A C -2.230 175.115 177.584 -0.398 0.000 1.062 51 A CA -0.958 50.790 52.037 -0.480 0.000 0.666 51 A CB 0.831 19.370 19.000 -0.768 0.000 1.281 51 A HN 0.327 nan 8.150 nan 0.000 0.421 52 L N 0.535 121.635 121.223 -0.204 0.000 2.436 52 L HA 0.670 5.003 4.340 -0.012 0.000 0.268 52 L C -0.221 176.635 176.870 -0.024 0.000 0.974 52 L CA -0.513 54.240 54.840 -0.144 0.000 0.826 52 L CB 2.398 44.226 42.059 -0.385 0.000 1.291 52 L HN 0.795 nan 8.230 nan 0.000 0.406 53 R N 2.027 122.516 120.500 -0.019 0.000 2.494 53 R HA 0.776 5.109 4.340 -0.012 0.000 0.305 53 R C -1.398 174.773 176.300 -0.215 0.000 0.959 53 R CA -0.711 55.299 56.100 -0.149 0.000 0.864 53 R CB 2.623 32.764 30.300 -0.264 0.000 1.159 53 R HN 0.294 nan 8.270 nan 0.000 0.446 54 V N 3.220 122.988 119.914 -0.243 0.000 2.525 54 V HA 0.402 4.515 4.120 -0.012 0.000 0.299 54 V C -0.295 175.787 176.094 -0.019 0.000 1.034 54 V CA -0.881 61.281 62.300 -0.230 0.000 0.863 54 V CB 1.772 33.245 31.823 -0.584 0.000 0.999 54 V HN 0.646 nan 8.190 nan 0.000 0.423 55 R N 3.464 123.986 120.500 0.037 0.000 2.297 55 R HA 0.736 5.069 4.340 -0.012 0.000 0.308 55 R C -0.801 175.562 176.300 0.106 0.000 1.029 55 R CA -0.297 55.860 56.100 0.096 0.000 0.929 55 R CB 1.502 31.898 30.300 0.159 0.000 1.046 55 R HN 0.715 nan 8.270 nan 0.000 0.461 56 V N 2.287 122.268 119.914 0.111 0.000 2.709 56 V HA 0.576 4.689 4.120 -0.012 0.000 0.308 56 V C -0.921 175.225 176.094 0.086 0.000 1.062 56 V CA -1.060 61.313 62.300 0.123 0.000 0.901 56 V CB 1.737 33.648 31.823 0.147 0.000 1.003 56 V HN 0.983 nan 8.190 nan 0.000 0.425 57 N N 2.028 120.779 118.700 0.084 0.000 3.124 57 N HA 0.426 5.159 4.740 -0.012 0.000 0.350 57 N C 0.869 176.338 175.510 -0.069 0.000 1.411 57 N CA 0.238 53.301 53.050 0.022 0.000 0.729 57 N CB 0.024 38.539 38.487 0.046 0.000 1.379 57 N HN 0.479 nan 8.380 nan 0.000 0.599 58 T N -0.871 113.571 114.554 -0.187 0.000 2.759 58 T HA -0.076 4.267 4.350 -0.012 0.000 0.269 58 T C 0.646 174.994 174.700 -0.585 0.000 1.042 58 T CA 1.737 63.573 62.100 -0.440 0.000 1.140 58 T CB -0.427 68.035 68.868 -0.676 0.000 0.864 58 T HN 0.477 nan 8.240 nan 0.000 0.455 59 Y N -1.671 118.485 120.300 -0.240 0.000 2.526 59 Y HA 0.402 4.941 4.550 -0.017 0.000 0.265 59 Y C 0.100 175.722 175.900 -0.464 0.000 1.092 59 Y CA -1.019 56.778 58.100 -0.504 0.000 1.277 59 Y CB 0.565 38.427 38.460 -0.997 0.000 1.228 59 Y HN 0.115 nan 8.280 nan 0.000 0.507 60 Y N -0.758 119.680 120.300 0.229 0.000 2.634 60 Y HA 0.515 5.060 4.550 -0.009 0.000 0.340 60 Y C -0.489 175.504 175.900 0.155 0.000 1.058 60 Y CA -2.496 55.729 58.100 0.208 0.000 1.081 60 Y CB 0.950 39.520 38.460 0.185 0.000 1.295 60 Y HN -0.352 nan 8.280 nan 0.000 0.487 61 I N 1.772 122.567 120.570 0.374 0.000 2.337 61 I HA 0.091 4.254 4.170 -0.012 0.000 0.291 61 I C 0.410 176.636 176.117 0.181 0.000 1.046 61 I CA 0.059 61.502 61.300 0.237 0.000 1.324 61 I CB 0.760 38.889 38.000 0.215 0.000 1.409 61 I HN 0.514 nan 8.210 nan 0.000 0.494 62 V N 5.664 125.660 119.914 0.136 0.000 2.685 62 V HA 0.246 4.358 4.120 -0.012 0.000 0.244 62 V C 0.991 177.108 176.094 0.038 0.000 1.054 62 V CA 0.865 63.221 62.300 0.093 0.000 1.076 62 V CB 0.044 31.935 31.823 0.113 0.000 0.725 62 V HN 0.895 nan 8.190 nan 0.000 0.467 63 G N -0.792 108.011 108.800 0.005 0.000 2.677 63 G HA2 0.678 4.631 3.960 -0.012 0.000 0.291 63 G HA3 0.678 4.631 3.960 -0.012 0.000 0.291 63 G C -1.945 172.802 174.900 -0.255 0.000 1.435 63 G CA -0.503 44.480 45.100 -0.195 0.000 0.826 63 G HN 0.047 nan 8.290 nan 0.000 0.491 64 L N -0.167 120.759 121.223 -0.496 0.000 2.434 64 L HA 0.689 5.022 4.340 -0.012 0.000 0.260 64 L C -0.604 176.079 176.870 -0.312 0.000 0.983 64 L CA -0.698 53.965 54.840 -0.296 0.000 0.820 64 L CB 2.838 44.795 42.059 -0.170 0.000 1.361 64 L HN 0.606 nan 8.230 nan 0.000 0.410 65 Q N 1.138 120.893 119.800 -0.074 0.000 2.340 65 Q HA 0.732 5.065 4.340 -0.012 0.000 0.276 65 Q C -1.964 174.209 176.000 0.288 0.000 1.048 65 Q CA -0.582 55.290 55.803 0.115 0.000 0.832 65 Q CB 3.513 32.294 28.738 0.071 0.000 1.373 65 Q HN 0.412 nan 8.270 nan 0.000 0.409 66 V N 2.568 122.689 119.914 0.346 0.000 2.709 66 V HA 0.539 4.651 4.120 -0.012 0.000 0.308 66 V C -0.730 175.231 176.094 -0.221 0.000 1.062 66 V CA -0.784 61.541 62.300 0.042 0.000 0.901 66 V CB 2.015 33.810 31.823 -0.047 0.000 1.003 66 V HN 0.677 nan 8.190 nan 0.000 0.425 67 R N 2.657 122.689 120.500 -0.780 0.000 2.229 67 R HA 0.492 4.824 4.340 -0.012 0.000 0.328 67 R C -1.759 174.097 176.300 -0.741 0.000 1.009 67 R CA -0.426 55.052 56.100 -1.037 0.000 0.864 67 R CB 0.746 30.002 30.300 -1.740 0.000 1.085 67 R HN 0.687 nan 8.270 nan 0.000 0.453 68 Y N 3.759 123.887 120.300 -0.287 0.000 2.342 68 Y HA 0.299 4.842 4.550 -0.011 0.000 0.338 68 Y C 1.257 177.068 175.900 -0.149 0.000 0.965 68 Y CA 0.606 58.611 58.100 -0.159 0.000 1.159 68 Y CB 1.886 40.285 38.460 -0.102 0.000 1.157 68 Y HN 1.033 nan 8.280 nan 0.000 0.486 69 G N 3.193 111.977 108.800 -0.026 0.000 2.629 69 G HA2 -0.384 3.569 3.960 -0.012 0.000 0.313 69 G HA3 -0.384 3.569 3.960 -0.012 0.000 0.313 69 G C 0.848 175.685 174.900 -0.105 0.000 1.217 69 G CA 0.694 45.769 45.100 -0.042 0.000 0.994 69 G HN 0.640 nan 8.290 nan 0.000 0.549 70 K N -0.158 120.198 120.400 -0.074 0.000 2.372 70 K HA 0.453 4.765 4.320 -0.012 0.000 0.200 70 K C -0.131 176.406 176.600 -0.106 0.000 1.022 70 K CA 0.066 56.301 56.287 -0.086 0.000 1.125 70 K CB 1.010 33.495 32.500 -0.026 0.000 0.855 70 K HN 0.238 nan 8.250 nan 0.000 0.524 71 V N 1.264 121.112 119.914 -0.111 0.000 2.357 71 V HA 0.240 4.353 4.120 -0.012 0.000 0.284 71 V C -0.605 175.449 176.094 -0.066 0.000 1.018 71 V CA -1.074 61.202 62.300 -0.040 0.000 0.841 71 V CB 0.655 32.489 31.823 0.020 0.000 0.991 71 V HN 0.188 nan 8.190 nan 0.000 0.437 72 W N 3.278 124.604 121.300 0.043 0.000 2.216 72 W HA 0.380 5.033 4.660 -0.013 0.000 0.326 72 W C 1.256 177.787 176.519 0.021 0.000 1.319 72 W CA 0.160 57.521 57.345 0.026 0.000 1.213 72 W CB 0.827 30.297 29.460 0.016 0.000 1.171 72 W HN 0.742 nan 8.180 nan 0.000 0.557 73 S N 1.777 117.642 115.700 0.274 0.000 2.580 73 S HA 0.045 4.508 4.470 -0.012 0.000 0.266 73 S C -0.101 174.547 174.600 0.080 0.000 1.354 73 S CA -0.889 57.333 58.200 0.037 0.000 1.008 73 S CB 0.584 63.608 63.200 -0.294 0.000 0.898 73 S HN 0.395 nan 8.310 nan 0.000 0.555 74 D N 0.963 121.374 120.400 0.018 0.000 2.424 74 D HA 0.103 4.735 4.640 -0.012 0.000 0.244 74 D C -0.278 176.068 176.300 0.077 0.000 1.134 74 D CA 0.151 54.189 54.000 0.064 0.000 0.881 74 D CB 0.009 40.836 40.800 0.045 0.000 1.191 74 D HN 0.627 nan 8.370 nan 0.000 0.445 75 Y N 2.122 122.407 120.300 -0.026 0.000 2.610 75 Y HA 0.203 4.746 4.550 -0.012 0.000 0.332 75 Y C 0.038 175.883 175.900 -0.091 0.000 1.201 75 Y CA -0.098 57.965 58.100 -0.060 0.000 1.465 75 Y CB 0.465 38.875 38.460 -0.082 0.000 1.283 75 Y HN 0.160 nan 8.280 nan 0.000 0.563 76 V N 3.969 123.442 119.914 -0.734 0.000 2.769 76 V HA 1.033 5.146 4.120 -0.012 0.000 0.312 76 V C 0.061 175.720 176.094 -0.726 0.000 1.061 76 V CA -0.078 61.857 62.300 -0.607 0.000 0.931 76 V CB 1.034 32.389 31.823 -0.780 0.000 1.010 76 V HN 1.482 nan 8.190 nan 0.000 0.433 77 G N 2.226 110.846 108.800 -0.300 0.000 2.447 77 G HA2 0.415 4.368 3.960 -0.012 0.000 0.220 77 G HA3 0.415 4.368 3.960 -0.012 0.000 0.220 77 G C 0.068 175.024 174.900 0.092 0.000 1.261 77 G CA 0.028 45.051 45.100 -0.128 0.000 1.000 77 G HN 1.984 nan 8.290 nan 0.000 0.515 78 G N -1.567 107.302 108.800 0.114 0.000 2.795 78 G HA2 0.627 4.580 3.960 -0.012 0.000 0.267 78 G HA3 0.627 4.580 3.960 -0.012 0.000 0.267 78 G C 0.577 175.575 174.900 0.163 0.000 1.362 78 G CA 0.025 45.201 45.100 0.126 0.000 1.048 78 G HN 0.724 nan 8.290 nan 0.000 0.547 79 R N -0.887 119.654 120.500 0.069 0.000 2.404 79 R HA 0.105 4.438 4.340 -0.012 0.000 0.237 79 R C 0.239 176.549 176.300 0.017 0.000 0.907 79 R CA -0.287 55.824 56.100 0.017 0.000 1.063 79 R CB 0.341 30.624 30.300 -0.029 0.000 1.134 79 R HN 0.378 nan 8.270 nan 0.000 0.529 80 N N 1.432 120.153 118.700 0.035 0.000 3.124 80 N HA 0.135 4.868 4.740 -0.012 0.000 0.284 80 N C -0.862 174.676 175.510 0.046 0.000 1.209 80 N CA 0.176 53.245 53.050 0.033 0.000 1.149 80 N CB 0.429 38.938 38.487 0.036 0.000 1.434 80 N HN 0.306 nan 8.380 nan 0.000 0.529 81 G N 0.170 108.993 108.800 0.039 0.000 2.441 81 G HA2 0.153 4.106 3.960 -0.012 0.000 0.294 81 G HA3 0.153 4.106 3.960 -0.012 0.000 0.294 81 G C -1.902 173.018 174.900 0.032 0.000 1.393 81 G CA -0.754 44.373 45.100 0.044 0.000 0.796 81 G HN 0.223 nan 8.290 nan 0.000 0.494 82 D N 0.099 120.521 120.400 0.037 0.000 2.177 82 D HA 0.392 5.025 4.640 -0.012 0.000 0.247 82 D C -0.402 175.927 176.300 0.047 0.000 1.063 82 D CA -0.254 53.764 54.000 0.031 0.000 0.867 82 D CB 2.750 43.567 40.800 0.028 0.000 1.168 82 D HN 0.228 nan 8.370 nan 0.000 0.445 83 L N 2.481 123.721 121.223 0.028 0.000 2.319 83 L HA 0.153 4.486 4.340 -0.012 0.000 0.280 83 L C 0.034 176.939 176.870 0.058 0.000 1.099 83 L CA 0.226 55.084 54.840 0.030 0.000 0.828 83 L CB 0.426 42.472 42.059 -0.021 0.000 1.150 83 L HN 0.230 nan 8.230 nan 0.000 0.442 84 E N 4.610 124.874 120.200 0.106 0.000 2.195 84 E HA 0.424 4.767 4.350 -0.012 0.000 0.271 84 E C -1.172 175.539 176.600 0.184 0.000 0.923 84 E CA -0.669 55.844 56.400 0.187 0.000 0.790 84 E CB 2.237 32.144 29.700 0.345 0.000 1.155 84 E HN 0.533 nan 8.360 nan 0.000 0.402 85 E N 3.210 123.514 120.200 0.173 0.000 2.275 85 E HA 0.438 4.780 4.350 -0.012 0.000 0.270 85 E C -1.501 175.165 176.600 0.111 0.000 0.882 85 E CA -0.481 55.968 56.400 0.082 0.000 0.758 85 E CB 1.353 31.050 29.700 -0.005 0.000 1.195 85 E HN 0.433 nan 8.360 nan 0.000 0.419 86 I N 4.302 124.903 120.570 0.052 0.000 2.499 86 I HA 0.338 4.501 4.170 -0.012 0.000 0.288 86 I C -1.018 175.006 176.117 -0.155 0.000 1.048 86 I CA -0.811 60.517 61.300 0.047 0.000 1.062 86 I CB 1.401 39.482 38.000 0.134 0.000 1.238 86 I HN 0.484 nan 8.210 nan 0.000 0.426 87 F N 5.665 125.635 119.950 0.033 0.000 2.394 87 F HA 0.401 4.921 4.527 -0.012 0.000 0.340 87 F C 0.099 175.811 175.800 -0.146 0.000 1.105 87 F CA -0.551 57.431 58.000 -0.030 0.000 1.124 87 F CB 1.046 40.047 39.000 0.002 0.000 1.145 87 F HN 0.160 nan 8.300 nan 0.000 0.505 88 L N 3.817 125.031 121.223 -0.015 0.000 2.418 88 L HA 0.230 4.563 4.340 -0.012 0.000 0.265 88 L C 0.395 177.218 176.870 -0.078 0.000 1.143 88 L CA -0.357 54.408 54.840 -0.125 0.000 0.809 88 L CB 0.071 42.077 42.059 -0.088 0.000 1.124 88 L HN 0.442 nan 8.230 nan 0.000 0.456 89 H N 1.270 120.377 119.070 0.063 0.000 2.690 89 H HA 0.180 4.728 4.556 -0.012 0.000 0.365 89 H C -2.025 173.322 175.328 0.033 0.000 1.142 89 H CA -2.136 53.940 56.048 0.048 0.000 1.417 89 H CB -0.022 29.763 29.762 0.039 0.000 1.446 89 H HN 0.355 nan 8.280 nan 0.000 0.599 90 P HA 0.005 nan 4.420 nan 0.000 0.262 90 P C 0.910 178.258 177.300 0.081 0.000 1.182 90 P CA 1.211 64.362 63.100 0.085 0.000 0.761 90 P CB 0.265 32.001 31.700 0.060 0.000 0.795 91 G N 1.679 110.515 108.800 0.060 0.000 2.162 91 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.260 91 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.260 91 G C 0.132 175.071 174.900 0.065 0.000 0.976 91 G CA 0.025 45.158 45.100 0.056 0.000 0.655 91 G HN 0.644 nan 8.290 nan 0.000 0.533 92 E N 0.683 120.928 120.200 0.075 0.000 2.259 92 E HA 0.603 4.946 4.350 -0.012 0.000 0.281 92 E C -0.123 176.509 176.600 0.053 0.000 1.027 92 E CA -0.224 56.220 56.400 0.074 0.000 0.838 92 E CB 0.621 30.374 29.700 0.088 0.000 1.066 92 E HN 0.168 nan 8.360 nan 0.000 0.401 93 S N 2.327 118.066 115.700 0.064 0.000 2.566 93 S HA 0.374 4.836 4.470 -0.012 0.000 0.298 93 S C -0.875 173.788 174.600 0.104 0.000 1.083 93 S CA -0.815 57.434 58.200 0.082 0.000 0.978 93 S CB 1.879 65.140 63.200 0.101 0.000 1.073 93 S HN 0.399 nan 8.310 nan 0.000 0.491 94 V N 3.434 123.437 119.914 0.148 0.000 2.461 94 V HA 0.274 4.387 4.120 -0.012 0.000 0.275 94 V C 0.841 177.138 176.094 0.337 0.000 1.047 94 V CA -0.142 62.293 62.300 0.225 0.000 0.955 94 V CB 0.561 32.549 31.823 0.275 0.000 0.988 94 V HN 0.893 nan 8.190 nan 0.000 0.471 95 I N 1.348 122.075 120.570 0.262 0.000 4.139 95 I HA 0.455 4.618 4.170 -0.012 0.000 0.335 95 I C 0.360 176.533 176.117 0.093 0.000 1.327 95 I CA 0.063 61.472 61.300 0.182 0.000 1.112 95 I CB 0.354 38.382 38.000 0.046 0.000 1.058 95 I HN 0.555 nan 8.210 nan 0.000 0.396 96 Q N 0.898 120.846 119.800 0.247 0.000 2.426 96 Q HA 0.632 4.965 4.340 -0.012 0.000 0.278 96 Q C -1.549 174.621 176.000 0.283 0.000 1.007 96 Q CA -0.659 55.269 55.803 0.210 0.000 0.850 96 Q CB 3.656 32.415 28.738 0.035 0.000 1.427 96 Q HN 0.035 nan 8.270 nan 0.000 0.391 97 V N 1.541 121.618 119.914 0.273 0.000 2.525 97 V HA 0.610 4.723 4.120 -0.012 0.000 0.299 97 V C -0.563 175.466 176.094 -0.108 0.000 1.034 97 V CA -0.559 61.755 62.300 0.024 0.000 0.863 97 V CB 1.646 33.467 31.823 -0.003 0.000 0.999 97 V HN 0.877 nan 8.190 nan 0.000 0.423 98 S N 3.200 118.706 115.700 -0.324 0.000 2.704 98 S HA 1.035 5.498 4.470 -0.012 0.000 0.305 98 S C -0.069 173.936 174.600 -0.992 0.000 1.107 98 S CA -0.063 57.739 58.200 -0.663 0.000 0.993 98 S CB 2.432 65.397 63.200 -0.391 0.000 1.110 98 S HN 1.469 nan 8.310 nan 0.000 0.534 99 G N 0.135 108.020 108.800 -1.525 0.000 2.489 99 G HA2 0.589 4.542 3.960 -0.012 0.000 0.305 99 G HA3 0.589 4.542 3.960 -0.012 0.000 0.305 99 G C -2.272 172.274 174.900 -0.588 0.000 1.311 99 G CA -1.015 43.493 45.100 -0.986 0.000 0.813 99 G HN 0.748 nan 8.290 nan 0.000 0.480 100 K N -0.491 119.876 120.400 -0.053 0.000 2.498 100 K HA 0.604 4.916 4.320 -0.012 0.000 0.254 100 K C -1.618 175.125 176.600 0.239 0.000 0.933 100 K CA -0.805 55.489 56.287 0.011 0.000 0.806 100 K CB 2.688 35.159 32.500 -0.049 0.000 1.301 100 K HN 0.771 nan 8.250 nan 0.000 0.432 101 Y N -0.555 119.860 120.300 0.190 0.000 2.677 101 Y HA 0.537 5.083 4.550 -0.006 0.000 0.334 101 Y C -0.010 175.959 175.900 0.115 0.000 1.154 101 Y CA -1.102 57.106 58.100 0.179 0.000 1.070 101 Y CB 1.125 39.679 38.460 0.157 0.000 1.294 101 Y HN 0.644 nan 8.280 nan 0.000 0.475 102 K N -0.975 119.630 120.400 0.342 0.000 4.260 102 K HA 0.356 4.669 4.320 -0.012 0.000 0.295 102 K C 0.335 176.951 176.600 0.026 0.000 1.029 102 K CA -0.338 56.055 56.287 0.177 0.000 1.752 102 K CB -0.174 32.472 32.500 0.242 0.000 3.226 102 K HN 0.646 nan 8.250 nan 0.000 0.891 103 W N 0.052 121.286 121.300 -0.111 0.000 2.678 103 W HA 0.230 4.882 4.660 -0.013 0.000 0.256 103 W C -0.143 175.925 176.519 -0.753 0.000 1.280 103 W CA 0.311 57.365 57.345 -0.484 0.000 1.345 103 W CB 0.182 29.183 29.460 -0.765 0.000 1.118 103 W HN 0.169 nan 8.180 nan 0.000 0.629 104 Y N -0.918 119.498 120.300 0.193 0.000 2.576 104 Y HA 0.418 4.960 4.550 -0.014 0.000 0.346 104 Y C -0.223 175.804 175.900 0.212 0.000 1.018 104 Y CA -2.270 55.861 58.100 0.051 0.000 1.050 104 Y CB 0.101 38.353 38.460 -0.347 0.000 1.280 104 Y HN -0.469 nan 8.280 nan 0.000 0.474 105 L N 2.208 123.653 121.223 0.370 0.000 2.453 105 L HA 0.214 4.546 4.340 -0.012 0.000 0.272 105 L C 0.411 177.542 176.870 0.436 0.000 1.182 105 L CA 0.679 55.750 54.840 0.384 0.000 0.858 105 L CB 0.497 42.735 42.059 0.298 0.000 1.120 105 L HN 0.777 nan 8.230 nan 0.000 0.474 106 K N 2.823 123.463 120.400 0.399 0.000 2.403 106 K HA 0.216 4.528 4.320 -0.012 0.000 0.199 106 K C -0.115 176.631 176.600 0.243 0.000 1.199 106 K CA -0.017 56.476 56.287 0.344 0.000 0.924 106 K CB 0.724 33.404 32.500 0.298 0.000 1.137 106 K HN 0.494 nan 8.250 nan 0.000 0.510 107 K N 1.066 121.592 120.400 0.209 0.000 2.498 107 K HA 0.450 4.763 4.320 -0.012 0.000 0.254 107 K C -1.800 174.867 176.600 0.111 0.000 0.933 107 K CA -0.502 55.871 56.287 0.143 0.000 0.806 107 K CB 1.668 34.202 32.500 0.056 0.000 1.301 107 K HN -0.092 nan 8.250 nan 0.000 0.432 108 L N 3.201 124.497 121.223 0.123 0.000 2.431 108 L HA 0.553 4.885 4.340 -0.012 0.000 0.266 108 L C -1.186 175.690 176.870 0.009 0.000 0.978 108 L CA -1.207 53.625 54.840 -0.012 0.000 0.822 108 L CB 2.307 44.391 42.059 0.043 0.000 1.310 108 L HN 0.304 nan 8.230 nan 0.000 0.409 109 V N 2.726 122.525 119.914 -0.192 0.000 2.443 109 V HA 0.404 4.517 4.120 -0.012 0.000 0.293 109 V C -0.718 175.272 176.094 -0.173 0.000 1.021 109 V CA -0.434 61.837 62.300 -0.049 0.000 0.848 109 V CB 1.527 33.346 31.823 -0.006 0.000 0.998 109 V HN 0.386 nan 8.190 nan 0.000 0.424 110 F N 3.862 123.896 119.950 0.139 0.000 2.390 110 F HA 0.484 5.005 4.527 -0.011 0.000 0.361 110 F C 0.339 176.141 175.800 0.003 0.000 1.124 110 F CA -0.606 57.454 58.000 0.100 0.000 1.149 110 F CB 1.370 40.450 39.000 0.132 0.000 1.160 110 F HN 0.201 nan 8.300 nan 0.000 0.501 111 V N 2.872 122.832 119.914 0.077 0.000 2.407 111 V HA 0.426 4.539 4.120 -0.012 0.000 0.278 111 V C 0.294 176.342 176.094 -0.076 0.000 1.037 111 V CA -0.615 61.576 62.300 -0.182 0.000 0.900 111 V CB 1.332 33.017 31.823 -0.229 0.000 0.983 111 V HN 0.847 nan 8.190 nan 0.000 0.459 112 T N -0.092 114.376 114.554 -0.143 0.000 2.950 112 T HA 0.346 4.688 4.350 -0.012 0.000 0.288 112 T C 0.598 175.276 174.700 -0.036 0.000 1.035 112 T CA -0.394 61.689 62.100 -0.029 0.000 1.028 112 T CB 1.672 70.543 68.868 0.004 0.000 1.109 112 T HN 0.699 nan 8.240 nan 0.000 0.514 113 D N -0.167 120.243 120.400 0.017 0.000 2.363 113 D HA 0.027 4.660 4.640 -0.012 0.000 0.226 113 D C 0.846 177.163 176.300 0.029 0.000 1.020 113 D CA 0.127 54.139 54.000 0.021 0.000 0.892 113 D CB 0.017 40.839 40.800 0.038 0.000 0.900 113 D HN 0.394 nan 8.370 nan 0.000 0.531 114 K N -0.105 120.318 120.400 0.038 0.000 2.399 114 K HA 0.324 4.637 4.320 -0.012 0.000 0.204 114 K C 1.273 177.905 176.600 0.054 0.000 1.023 114 K CA 0.245 56.568 56.287 0.060 0.000 1.127 114 K CB 0.490 33.057 32.500 0.112 0.000 0.856 114 K HN 0.253 nan 8.250 nan 0.000 0.514 115 G N 2.139 110.946 108.800 0.011 0.000 2.136 115 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.242 115 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.242 115 G C -0.135 174.779 174.900 0.023 0.000 0.989 115 G CA -0.134 44.977 45.100 0.019 0.000 0.682 115 G HN 0.283 nan 8.290 nan 0.000 0.522 116 R N -0.920 119.554 120.500 -0.042 0.000 2.500 116 R HA 0.563 4.896 4.340 -0.012 0.000 0.277 116 R C -0.861 175.325 176.300 -0.190 0.000 1.026 116 R CA -0.503 55.608 56.100 0.018 0.000 1.058 116 R CB 0.813 31.146 30.300 0.056 0.000 1.078 116 R HN 0.235 nan 8.270 nan 0.000 0.509 117 Y N 2.180 122.509 120.300 0.048 0.000 2.555 117 Y HA 0.272 4.818 4.550 -0.007 0.000 0.326 117 Y C -0.177 175.743 175.900 0.034 0.000 0.984 117 Y CA -0.600 57.528 58.100 0.046 0.000 1.298 117 Y CB 0.945 39.413 38.460 0.014 0.000 1.094 117 Y HN 0.225 nan 8.280 nan 0.000 0.500 118 L N 2.988 124.307 121.223 0.159 0.000 2.312 118 L HA 0.368 4.701 4.340 -0.012 0.000 0.287 118 L C 0.337 177.265 176.870 0.097 0.000 1.091 118 L CA -0.208 54.693 54.840 0.101 0.000 0.846 118 L CB 0.686 42.860 42.059 0.193 0.000 1.219 118 L HN 0.456 nan 8.230 nan 0.000 0.439 119 S N 3.404 118.992 115.700 -0.186 0.000 2.475 119 S HA 0.789 5.252 4.470 -0.012 0.000 0.298 119 S C -0.838 173.504 174.600 -0.430 0.000 1.119 119 S CA -0.351 57.772 58.200 -0.128 0.000 1.085 119 S CB 0.578 63.740 63.200 -0.063 0.000 1.028 119 S HN 0.319 nan 8.310 nan 0.000 0.489 120 F N 2.202 122.228 119.950 0.127 0.000 2.581 120 F HA 0.726 5.246 4.527 -0.011 0.000 0.311 120 F C 0.741 176.599 175.800 0.097 0.000 1.113 120 F CA 0.108 58.180 58.000 0.120 0.000 0.935 120 F CB 2.044 41.145 39.000 0.168 0.000 1.232 120 F HN 0.995 nan 8.300 nan 0.000 0.445 121 G N 2.234 111.188 108.800 0.256 0.000 2.526 121 G HA2 -0.024 3.929 3.960 -0.012 0.000 0.250 121 G HA3 -0.024 3.929 3.960 -0.012 0.000 0.250 121 G C -1.759 173.207 174.900 0.110 0.000 1.289 121 G CA -1.201 44.011 45.100 0.186 0.000 0.947 121 G HN 0.465 nan 8.290 nan 0.000 0.517 122 K N 0.545 121.006 120.400 0.100 0.000 2.206 122 K HA 0.342 4.655 4.320 -0.012 0.000 0.264 122 K C -0.699 175.933 176.600 0.054 0.000 0.967 122 K CA -0.753 55.572 56.287 0.063 0.000 0.844 122 K CB 1.788 34.323 32.500 0.058 0.000 1.099 122 K HN 0.499 nan 8.250 nan 0.000 0.441 123 D N 1.962 122.378 120.400 0.026 0.000 2.671 123 D HA 0.004 4.637 4.640 -0.012 0.000 0.228 123 D C -0.646 175.657 176.300 0.005 0.000 1.102 123 D CA 0.479 54.482 54.000 0.004 0.000 1.044 123 D CB -0.115 40.678 40.800 -0.011 0.000 1.113 123 D HN 0.383 nan 8.370 nan 0.000 0.480 124 S N 0.464 116.175 115.700 0.019 0.000 2.541 124 S HA 0.761 5.224 4.470 -0.012 0.000 0.271 124 S C -0.175 174.433 174.600 0.014 0.000 1.133 124 S CA 0.319 58.530 58.200 0.019 0.000 0.876 124 S CB 1.434 64.663 63.200 0.049 0.000 1.105 124 S HN 0.526 nan 8.310 nan 0.000 0.470 125 G N 1.751 110.538 108.800 -0.023 0.000 2.362 125 G HA2 0.060 4.013 3.960 -0.012 0.000 0.517 125 G HA3 0.060 4.013 3.960 -0.012 0.000 0.517 125 G C -0.650 174.150 174.900 -0.167 0.000 1.256 125 G CA -0.340 44.721 45.100 -0.064 0.000 1.027 125 G HN 1.069 nan 8.290 nan 0.000 0.491 126 T N 1.041 115.396 114.554 -0.332 0.000 2.814 126 T HA 0.506 4.849 4.350 -0.012 0.000 0.297 126 T C 0.802 175.229 174.700 -0.453 0.000 0.956 126 T CA 0.920 62.748 62.100 -0.453 0.000 1.123 126 T CB 1.192 69.620 68.868 -0.734 0.000 0.902 126 T HN 0.910 nan 8.240 nan 0.000 0.528 127 S N 2.478 118.033 115.700 -0.242 0.000 2.584 127 S HA 0.656 5.119 4.470 -0.012 0.000 0.273 127 S C -0.561 174.009 174.600 -0.051 0.000 1.311 127 S CA -0.779 57.313 58.200 -0.179 0.000 1.034 127 S CB -0.131 62.982 63.200 -0.145 0.000 0.939 127 S HN 0.534 nan 8.310 nan 0.000 0.513 128 F N 2.460 122.309 119.950 -0.168 0.000 2.626 128 F HA 0.688 5.210 4.527 -0.008 0.000 0.311 128 F C -0.817 174.826 175.800 -0.261 0.000 1.088 128 F CA -1.111 56.751 58.000 -0.230 0.000 0.949 128 F CB 1.469 40.174 39.000 -0.492 0.000 1.322 128 F HN 0.440 nan 8.300 nan 0.000 0.461 129 N N 1.871 120.545 118.700 -0.042 0.000 2.571 129 N HA 0.516 5.249 4.740 -0.012 0.000 0.286 129 N C -1.947 173.611 175.510 0.081 0.000 1.138 129 N CA -0.097 52.907 53.050 -0.077 0.000 0.859 129 N CB 1.958 40.401 38.487 -0.074 0.000 1.414 129 N HN 1.121 nan 8.380 nan 0.000 0.529 130 A N 2.602 125.516 122.820 0.157 0.000 2.276 130 A HA 0.687 4.999 4.320 -0.012 0.000 0.316 130 A C -0.069 177.629 177.584 0.191 0.000 1.229 130 A CA -0.516 51.696 52.037 0.291 0.000 0.851 130 A CB 0.665 19.965 19.000 0.502 0.000 1.165 130 A HN 0.443 nan 8.150 nan 0.000 0.513 131 V N 0.137 120.031 119.914 -0.034 0.000 2.962 131 V HA 0.836 4.949 4.120 -0.012 0.000 0.313 131 V C -2.942 172.668 176.094 -0.807 0.000 1.099 131 V CA -2.477 59.576 62.300 -0.412 0.000 0.971 131 V CB 1.878 33.542 31.823 -0.264 0.000 1.028 131 V HN 0.702 nan 8.190 nan 0.000 0.430 132 P HA 0.322 nan 4.420 nan 0.000 0.275 132 P C 0.369 177.325 177.300 -0.572 0.000 1.228 132 P CA -0.294 62.030 63.100 -1.294 0.000 0.786 132 P CB 1.545 32.599 31.700 -1.076 0.000 0.927 133 L N 1.376 122.336 121.223 -0.439 0.000 2.056 133 L HA -0.046 4.287 4.340 -0.012 0.000 0.207 133 L C 1.540 178.143 176.870 -0.444 0.000 1.078 133 L CA 1.711 56.277 54.840 -0.457 0.000 0.749 133 L CB -1.086 40.605 42.059 -0.612 0.000 0.901 133 L HN 0.467 nan 8.230 nan 0.000 0.433 134 H N -1.583 117.443 119.070 -0.074 0.000 2.544 134 H HA 0.379 4.928 4.556 -0.011 0.000 0.342 134 H C -1.992 173.312 175.328 -0.040 0.000 1.185 134 H CA -2.651 53.377 56.048 -0.034 0.000 1.264 134 H CB 0.140 29.907 29.762 0.009 0.000 1.607 134 H HN -0.171 nan 8.280 nan 0.000 0.550 135 P HA 0.021 nan 4.420 nan 0.000 0.268 135 P C -0.389 176.944 177.300 0.055 0.000 1.204 135 P CA 0.087 63.220 63.100 0.055 0.000 0.768 135 P CB 0.158 31.887 31.700 0.049 0.000 0.842 136 N N -1.093 117.626 118.700 0.031 0.000 2.714 136 N HA -0.163 4.570 4.740 -0.012 0.000 0.252 136 N C -0.348 175.205 175.510 0.072 0.000 1.014 136 N CA 0.753 53.828 53.050 0.041 0.000 0.735 136 N CB -1.554 36.957 38.487 0.040 0.000 0.924 136 N HN 0.562 nan 8.380 nan 0.000 0.540 137 T N -3.136 111.465 114.554 0.077 0.000 2.945 137 T HA 0.789 5.132 4.350 -0.012 0.000 0.286 137 T C 0.376 175.190 174.700 0.190 0.000 1.025 137 T CA -0.420 61.768 62.100 0.147 0.000 1.039 137 T CB 2.403 71.384 68.868 0.188 0.000 1.068 137 T HN 0.344 nan 8.240 nan 0.000 0.497 138 V N -0.515 119.586 119.914 0.311 0.000 3.167 138 V HA 0.781 4.894 4.120 -0.012 0.000 0.310 138 V C -0.698 175.710 176.094 0.524 0.000 1.207 138 V CA -1.550 60.992 62.300 0.402 0.000 1.059 138 V CB 1.457 33.426 31.823 0.243 0.000 1.079 138 V HN 0.968 nan 8.190 nan 0.000 0.446 139 L N 2.215 123.683 121.223 0.408 0.000 2.418 139 L HA 0.524 4.857 4.340 -0.012 0.000 0.274 139 L C 1.158 178.088 176.870 0.099 0.000 1.135 139 L CA 0.544 55.398 54.840 0.023 0.000 0.870 139 L CB 0.426 42.430 42.059 -0.091 0.000 1.154 139 L HN 0.715 nan 8.230 nan 0.000 0.462 140 R N 4.691 125.246 120.500 0.093 0.000 2.195 140 R HA 0.316 4.648 4.340 -0.012 0.000 0.197 140 R C -0.507 176.072 176.300 0.465 0.000 0.990 140 R CA 0.554 56.810 56.100 0.261 0.000 1.048 140 R CB -0.023 30.457 30.300 0.301 0.000 0.997 140 R HN 0.699 nan 8.270 nan 0.000 0.502 141 F N -0.918 119.150 119.950 0.196 0.000 2.773 141 F HA 0.564 5.084 4.527 -0.011 0.000 0.314 141 F C -0.969 174.958 175.800 0.212 0.000 1.160 141 F CA -1.996 56.176 58.000 0.286 0.000 0.920 141 F CB 0.838 39.909 39.000 0.118 0.000 1.323 141 F HN -0.166 nan 8.300 nan 0.000 0.457 142 I N 0.698 121.525 120.570 0.428 0.000 2.910 142 I HA 0.960 5.123 4.170 -0.012 0.000 0.310 142 I C -0.631 175.576 176.117 0.150 0.000 1.043 142 I CA -0.717 60.711 61.300 0.213 0.000 1.053 142 I CB 2.220 40.338 38.000 0.196 0.000 1.242 142 I HN 0.918 nan 8.210 nan 0.000 0.452 143 S N 1.993 117.693 115.700 0.000 0.000 2.720 143 S HA 1.054 5.516 4.470 -0.012 0.000 0.287 143 S C -0.266 173.828 174.600 -0.843 0.000 1.168 143 S CA -0.234 57.712 58.200 -0.423 0.000 0.832 143 S CB 1.422 64.596 63.200 -0.043 0.000 1.166 143 S HN 1.604 nan 8.310 nan 0.000 0.493 144 G N 0.024 108.006 108.800 -1.364 0.000 2.404 144 G HA2 0.466 4.419 3.960 -0.012 0.000 0.253 144 G HA3 0.466 4.419 3.960 -0.012 0.000 0.253 144 G C -2.122 172.429 174.900 -0.581 0.000 1.253 144 G CA -0.987 43.638 45.100 -0.791 0.000 0.917 144 G HN 0.774 nan 8.290 nan 0.000 0.480 145 R N -0.360 120.117 120.500 -0.038 0.000 2.673 145 R HA 0.755 5.088 4.340 -0.012 0.000 0.281 145 R C -0.809 175.686 176.300 0.324 0.000 0.991 145 R CA -0.373 55.820 56.100 0.156 0.000 0.896 145 R CB 2.179 32.517 30.300 0.064 0.000 1.201 145 R HN 1.019 nan 8.270 nan 0.000 0.457 146 S N -0.201 115.673 115.700 0.291 0.000 2.579 146 S HA 0.838 5.301 4.470 -0.012 0.000 0.272 146 S C -0.366 174.293 174.600 0.098 0.000 1.141 146 S CA -0.292 58.006 58.200 0.163 0.000 0.843 146 S CB 2.463 65.689 63.200 0.044 0.000 1.122 146 S HN 0.742 nan 8.310 nan 0.000 0.468 147 G N 0.893 109.725 108.800 0.054 0.000 3.341 147 G HA2 0.388 4.340 3.960 -0.012 0.000 0.186 147 G HA3 0.388 4.340 3.960 -0.012 0.000 0.186 147 G C 0.759 175.664 174.900 0.008 0.000 1.430 147 G CA 0.224 45.344 45.100 0.034 0.000 0.961 147 G HN 1.445 nan 8.290 nan 0.000 0.767 148 S N -0.367 115.321 115.700 -0.021 0.000 2.562 148 S HA 0.450 4.913 4.470 -0.012 0.000 0.221 148 S C 0.720 175.285 174.600 -0.058 0.000 0.975 148 S CA 0.074 58.257 58.200 -0.028 0.000 0.918 148 S CB -0.304 62.873 63.200 -0.039 0.000 0.772 148 S HN 0.266 nan 8.310 nan 0.000 0.531 149 L N -0.043 121.120 121.223 -0.100 0.000 2.301 149 L HA 0.556 4.888 4.340 -0.012 0.000 0.249 149 L C -0.860 176.002 176.870 -0.014 0.000 1.069 149 L CA -1.386 53.386 54.840 -0.113 0.000 0.865 149 L CB 1.159 42.984 42.059 -0.389 0.000 1.467 149 L HN 0.014 nan 8.230 nan 0.000 0.419 150 I N 0.972 121.569 120.570 0.045 0.000 2.291 150 I HA 0.095 4.258 4.170 -0.012 0.000 0.292 150 I C 0.215 176.454 176.117 0.205 0.000 1.064 150 I CA 0.162 61.539 61.300 0.127 0.000 1.269 150 I CB 0.589 38.673 38.000 0.140 0.000 1.418 150 I HN 0.618 nan 8.210 nan 0.000 0.485 151 D N 4.661 125.194 120.400 0.220 0.000 2.194 151 D HA 0.201 4.834 4.640 -0.012 0.000 0.204 151 D C 0.648 177.013 176.300 0.107 0.000 0.964 151 D CA 0.884 55.027 54.000 0.239 0.000 0.846 151 D CB 0.445 41.368 40.800 0.206 0.000 0.962 151 D HN 0.671 nan 8.370 nan 0.000 0.490 152 A N -0.314 122.557 122.820 0.085 0.000 2.599 152 A HA 0.627 4.940 4.320 -0.012 0.000 0.294 152 A C -1.834 175.745 177.584 -0.008 0.000 1.055 152 A CA -0.610 51.407 52.037 -0.033 0.000 0.683 152 A CB 0.977 19.914 19.000 -0.105 0.000 1.278 152 A HN 0.076 nan 8.150 nan 0.000 0.412 153 I N 0.363 120.888 120.570 -0.076 0.000 2.769 153 I HA 0.759 4.922 4.170 -0.012 0.000 0.298 153 I C 0.019 176.050 176.117 -0.144 0.000 1.128 153 I CA -0.473 60.797 61.300 -0.050 0.000 1.031 153 I CB 2.346 40.392 38.000 0.076 0.000 1.235 153 I HN 1.025 nan 8.210 nan 0.000 0.423 154 G N 6.740 115.467 108.800 -0.121 0.000 2.571 154 G HA2 0.657 4.609 3.960 -0.012 0.000 0.304 154 G HA3 0.657 4.609 3.960 -0.012 0.000 0.304 154 G C -1.875 172.929 174.900 -0.160 0.000 1.314 154 G CA -0.438 44.546 45.100 -0.192 0.000 0.975 154 G HN 0.292 nan 8.290 nan 0.000 0.485 155 L N 1.933 122.901 121.223 -0.425 0.000 2.362 155 L HA 0.500 4.833 4.340 -0.012 0.000 0.275 155 L C -0.530 175.849 176.870 -0.819 0.000 0.998 155 L CA -0.920 53.605 54.840 -0.524 0.000 0.820 155 L CB 1.568 43.281 42.059 -0.576 0.000 1.270 155 L HN 0.538 nan 8.230 nan 0.000 0.415 156 H N 2.108 120.695 119.070 -0.805 0.000 2.587 156 H HA 0.272 4.821 4.556 -0.012 0.000 0.325 156 H C -1.245 173.711 175.328 -0.620 0.000 1.012 156 H CA -0.404 55.198 56.048 -0.744 0.000 1.213 156 H CB 1.229 30.118 29.762 -1.455 0.000 1.431 156 H HN 0.539 nan 8.280 nan 0.000 0.492 157 W N 2.518 123.822 121.300 0.007 0.000 2.496 157 W HA 0.379 5.031 4.660 -0.014 0.000 0.327 157 W C 0.172 176.753 176.519 0.104 0.000 1.086 157 W CA -0.188 57.191 57.345 0.057 0.000 1.222 157 W CB 1.254 30.740 29.460 0.044 0.000 1.304 157 W HN 0.521 nan 8.180 nan 0.000 0.547 158 D N -0.381 120.235 120.400 0.360 0.000 2.692 158 D HA 0.226 4.859 4.640 -0.012 0.000 0.290 158 D C -0.530 175.900 176.300 0.218 0.000 1.281 158 D CA -0.526 53.633 54.000 0.265 0.000 0.804 158 D CB 1.774 42.715 40.800 0.235 0.000 1.331 158 D HN 0.181 nan 8.370 nan 0.000 0.432 159 V N 0.000 120.012 119.914 0.164 0.000 2.409 159 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 159 V CA 0.000 62.377 62.300 0.128 0.000 1.235 159 V CB 0.000 31.878 31.823 0.092 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556