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 2dx6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARIRVVQGDI TEFQGDAIVN AANNYLKLGA GVAGAILRKG GPSIQEECDR DATA SEQUENCE IGKIRVGEAA VTGAGNLPVR YVIHAAVLGD EPASLETVRK ATKSALEKAV DATA SEQUENCE ELGLKTVAFP LLGTGVGGLP VEAVARVXLE EIKKAPDTLE VTLYGYREED DATA SEQUENCE AEAIRRAL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 R N -0.184 120.319 120.500 0.005 0.000 2.540 3 R HA 0.795 5.133 4.340 -0.003 0.000 0.287 3 R C -1.036 175.266 176.300 0.004 0.000 0.980 3 R CA -0.443 55.661 56.100 0.007 0.000 0.966 3 R CB 1.473 31.785 30.300 0.021 0.000 1.106 3 R HN 0.606 nan 8.270 nan 0.000 0.480 4 I N 2.043 122.611 120.570 -0.004 0.000 2.533 4 I HA 0.457 4.625 4.170 -0.003 0.000 0.290 4 I C -0.323 175.789 176.117 -0.008 0.000 1.056 4 I CA -0.795 60.497 61.300 -0.014 0.000 1.057 4 I CB 2.220 40.197 38.000 -0.039 0.000 1.240 4 I HN 0.394 nan 8.210 nan 0.000 0.423 5 R N 4.193 124.691 120.500 -0.004 0.000 2.803 5 R HA 0.848 5.187 4.340 -0.003 0.000 0.276 5 R C -1.473 174.799 176.300 -0.047 0.000 0.978 5 R CA -0.982 55.111 56.100 -0.011 0.000 0.939 5 R CB 2.958 33.271 30.300 0.022 0.000 1.179 5 R HN 0.293 nan 8.270 nan 0.000 0.472 6 V N 2.710 122.582 119.914 -0.069 0.000 2.577 6 V HA 0.519 4.637 4.120 -0.003 0.000 0.303 6 V C -0.403 175.602 176.094 -0.149 0.000 1.042 6 V CA -0.725 61.511 62.300 -0.106 0.000 0.872 6 V CB 1.753 33.530 31.823 -0.076 0.000 0.998 6 V HN 0.645 nan 8.190 nan 0.000 0.423 7 V N 1.466 121.220 119.914 -0.267 0.000 3.130 7 V HA 0.749 4.868 4.120 -0.003 0.000 0.310 7 V C -1.148 174.776 176.094 -0.284 0.000 1.158 7 V CA -0.735 61.387 62.300 -0.298 0.000 1.029 7 V CB 2.263 33.829 31.823 -0.429 0.000 1.057 7 V HN 0.752 nan 8.190 nan 0.000 0.436 8 Q N 0.787 120.501 119.800 -0.144 0.000 2.316 8 Q HA 0.800 5.138 4.340 -0.003 0.000 0.264 8 Q C -0.251 175.791 176.000 0.070 0.000 0.987 8 Q CA 0.497 56.295 55.803 -0.009 0.000 0.852 8 Q CB 1.422 30.172 28.738 0.019 0.000 1.287 8 Q HN 1.687 nan 8.270 nan 0.000 0.448 9 G N 2.705 111.654 108.800 0.247 0.000 2.333 9 G HA2 0.018 3.976 3.960 -0.003 0.000 0.288 9 G HA3 0.018 3.976 3.960 -0.003 0.000 0.288 9 G C -1.821 173.316 174.900 0.396 0.000 1.286 9 G CA -0.621 44.663 45.100 0.306 0.000 0.865 9 G HN 0.556 nan 8.290 nan 0.000 0.506 10 D N 0.002 120.559 120.400 0.261 0.000 2.380 10 D HA 0.344 4.982 4.640 -0.003 0.000 0.230 10 D C 1.488 177.784 176.300 -0.007 0.000 1.154 10 D CA -0.489 53.563 54.000 0.086 0.000 0.859 10 D CB 0.883 41.703 40.800 0.033 0.000 1.045 10 D HN 0.439 nan 8.370 nan 0.000 0.495 11 I N 3.038 123.458 120.570 -0.250 0.000 2.530 11 I HA -0.248 3.921 4.170 -0.003 0.000 0.257 11 I C 1.787 177.731 176.117 -0.289 0.000 1.179 11 I CA 1.495 62.372 61.300 -0.706 0.000 1.440 11 I CB 0.048 37.693 38.000 -0.591 0.000 1.087 11 I HN 0.583 nan 8.210 nan 0.000 0.440 12 T N -2.577 111.894 114.554 -0.138 0.000 3.007 12 T HA -0.066 4.282 4.350 -0.003 0.000 0.270 12 T C 1.436 176.135 174.700 -0.001 0.000 1.107 12 T CA 0.756 62.819 62.100 -0.060 0.000 1.118 12 T CB -0.211 68.624 68.868 -0.054 0.000 0.889 12 T HN 0.322 nan 8.240 nan 0.000 0.506 13 E N 0.310 120.529 120.200 0.032 0.000 2.474 13 E HA 0.260 4.609 4.350 -0.003 0.000 0.195 13 E C -0.015 176.667 176.600 0.137 0.000 1.039 13 E CA -0.516 55.928 56.400 0.072 0.000 0.881 13 E CB -0.171 29.577 29.700 0.080 0.000 0.970 13 E HN 0.606 nan 8.360 nan 0.000 0.486 14 F N 2.644 122.592 119.950 -0.005 0.000 2.607 14 F HA -0.073 4.453 4.527 -0.002 0.000 0.374 14 F C 0.372 176.199 175.800 0.045 0.000 1.104 14 F CA 0.357 58.398 58.000 0.068 0.000 1.296 14 F CB 0.467 39.468 39.000 0.001 0.000 1.085 14 F HN -0.187 nan 8.300 nan 0.000 0.584 15 Q N 5.308 124.717 119.800 -0.650 0.000 2.394 15 Q HA 0.589 4.928 4.340 -0.003 0.000 0.259 15 Q C 0.057 175.493 176.000 -0.940 0.000 1.021 15 Q CA -0.398 55.074 55.803 -0.553 0.000 0.805 15 Q CB 1.467 30.036 28.738 -0.281 0.000 1.226 15 Q HN 0.985 nan 8.270 nan 0.000 0.476 16 G N 1.333 109.714 108.800 -0.698 0.000 2.435 16 G HA2 0.037 3.995 3.960 -0.003 0.000 0.296 16 G HA3 0.037 3.995 3.960 -0.003 0.000 0.296 16 G C -0.558 174.306 174.900 -0.060 0.000 1.240 16 G CA -0.490 44.352 45.100 -0.429 0.000 0.872 16 G HN 0.379 nan 8.290 nan 0.000 0.480 17 D N 0.268 120.740 120.400 0.119 0.000 2.137 17 D HA 0.370 5.008 4.640 -0.003 0.000 0.202 17 D C 1.199 177.626 176.300 0.212 0.000 0.970 17 D CA 1.811 55.901 54.000 0.150 0.000 0.837 17 D CB 0.391 41.307 40.800 0.192 0.000 0.981 17 D HN 0.756 nan 8.370 nan 0.000 0.475 18 A N -0.098 122.895 122.820 0.289 0.000 2.610 18 A HA 0.626 4.944 4.320 -0.003 0.000 0.291 18 A C -1.318 176.357 177.584 0.152 0.000 1.086 18 A CA -0.828 51.339 52.037 0.217 0.000 0.677 18 A CB 1.058 20.175 19.000 0.194 0.000 1.278 18 A HN 0.114 nan 8.150 nan 0.000 0.414 19 I N -1.570 119.000 120.570 0.001 0.000 2.785 19 I HA 0.862 5.030 4.170 -0.003 0.000 0.302 19 I C -1.120 174.826 176.117 -0.284 0.000 1.069 19 I CA -1.216 59.986 61.300 -0.163 0.000 1.045 19 I CB 2.104 40.023 38.000 -0.135 0.000 1.236 19 I HN 0.287 nan 8.210 nan 0.000 0.429 20 V N 3.583 123.241 119.914 -0.426 0.000 2.427 20 V HA 0.336 4.454 4.120 -0.003 0.000 0.286 20 V C -0.201 175.703 176.094 -0.317 0.000 1.034 20 V CA -0.371 61.631 62.300 -0.497 0.000 0.893 20 V CB 1.291 32.563 31.823 -0.918 0.000 0.982 20 V HN 0.841 nan 8.190 nan 0.000 0.452 21 N N 3.620 122.145 118.700 -0.291 0.000 2.421 21 N HA 0.512 5.251 4.740 -0.003 0.000 0.285 21 N C -0.164 175.299 175.510 -0.079 0.000 1.027 21 N CA -0.330 52.616 53.050 -0.174 0.000 0.918 21 N CB 1.712 40.065 38.487 -0.223 0.000 1.152 21 N HN 0.824 nan 8.380 nan 0.000 0.485 22 A N 2.713 125.523 122.820 -0.016 0.000 2.544 22 A HA 0.586 4.904 4.320 -0.003 0.000 0.301 22 A C 0.202 177.804 177.584 0.030 0.000 1.368 22 A CA -0.319 51.727 52.037 0.013 0.000 1.045 22 A CB -1.023 18.000 19.000 0.040 0.000 1.129 22 A HN 0.811 nan 8.150 nan 0.000 0.540 23 A N 3.398 126.236 122.820 0.031 0.000 2.281 23 A HA 0.682 5.000 4.320 -0.003 0.000 0.329 23 A C 0.241 177.816 177.584 -0.016 0.000 1.122 23 A CA -0.655 51.407 52.037 0.042 0.000 0.850 23 A CB 0.480 19.539 19.000 0.098 0.000 1.207 23 A HN 0.969 nan 8.150 nan 0.000 0.495 24 N N 0.060 118.732 118.700 -0.047 0.000 2.482 24 N HA 0.184 4.922 4.740 -0.003 0.000 0.279 24 N C 0.454 175.798 175.510 -0.277 0.000 1.182 24 N CA -0.377 52.566 53.050 -0.178 0.000 0.969 24 N CB 0.418 38.815 38.487 -0.150 0.000 1.201 24 N HN 0.588 nan 8.380 nan 0.000 0.523 25 N N -0.242 118.162 118.700 -0.493 0.000 2.550 25 N HA -0.167 4.571 4.740 -0.003 0.000 0.186 25 N C -0.041 175.293 175.510 -0.293 0.000 1.110 25 N CA 0.781 53.614 53.050 -0.362 0.000 0.912 25 N CB -0.355 37.947 38.487 -0.309 0.000 0.968 25 N HN 0.627 nan 8.380 nan 0.000 0.448 26 Y N 0.049 120.343 120.300 -0.010 0.000 2.490 26 Y HA 0.294 4.843 4.550 -0.001 0.000 0.281 26 Y C 0.823 176.701 175.900 -0.037 0.000 1.174 26 Y CA -0.794 57.295 58.100 -0.019 0.000 1.295 26 Y CB -0.131 38.321 38.460 -0.013 0.000 1.062 26 Y HN -0.214 nan 8.280 nan 0.000 0.522 27 L N -0.141 121.092 121.223 0.017 0.000 3.843 27 L HA -0.301 4.037 4.340 -0.003 0.000 0.411 27 L C -0.266 176.599 176.870 -0.010 0.000 1.205 27 L CA 0.364 55.175 54.840 -0.050 0.000 0.945 27 L CB -1.760 40.222 42.059 -0.128 0.000 1.929 27 L HN 0.101 nan 8.230 nan 0.000 0.934 28 K N 0.341 120.787 120.400 0.076 0.000 2.262 28 K HA 0.550 4.869 4.320 -0.003 0.000 0.282 28 K C -0.039 176.600 176.600 0.066 0.000 1.066 28 K CA -0.203 56.129 56.287 0.075 0.000 0.901 28 K CB 0.589 33.160 32.500 0.119 0.000 1.089 28 K HN 0.200 nan 8.250 nan 0.000 0.476 29 L N 3.896 125.148 121.223 0.048 0.000 2.385 29 L HA 0.280 4.619 4.340 -0.003 0.000 0.285 29 L C 0.946 177.843 176.870 0.044 0.000 1.125 29 L CA -0.192 54.682 54.840 0.057 0.000 0.890 29 L CB 0.359 42.453 42.059 0.058 0.000 1.251 29 L HN 0.855 nan 8.230 nan 0.000 0.445 30 G N 1.734 110.563 108.800 0.048 0.000 2.851 30 G HA2 0.549 4.508 3.960 -0.003 0.000 0.208 30 G HA3 0.549 4.508 3.960 -0.003 0.000 0.208 30 G C 0.028 174.947 174.900 0.032 0.000 1.894 30 G CA 0.332 45.455 45.100 0.038 0.000 0.732 30 G HN 0.591 nan 8.290 nan 0.000 0.802 31 A N -0.753 122.089 122.820 0.036 0.000 2.386 31 A HA 0.594 4.912 4.320 -0.003 0.000 0.246 31 A C 1.266 178.868 177.584 0.030 0.000 1.089 31 A CA 1.370 53.425 52.037 0.030 0.000 0.790 31 A CB -0.702 18.319 19.000 0.035 0.000 1.042 31 A HN 2.515 nan 8.150 nan 0.000 0.497 32 G N -1.356 107.458 108.800 0.024 0.000 2.584 32 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.229 32 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.229 32 G C 0.630 175.527 174.900 -0.005 0.000 1.320 32 G CA 0.071 45.187 45.100 0.026 0.000 0.891 32 G HN 1.495 nan 8.290 nan 0.000 0.573 33 V N 1.475 121.384 119.914 -0.010 0.000 2.809 33 V HA 0.107 4.225 4.120 -0.003 0.000 0.256 33 V C 3.260 179.337 176.094 -0.029 0.000 1.080 33 V CA 2.745 65.004 62.300 -0.067 0.000 1.102 33 V CB -0.830 30.931 31.823 -0.103 0.000 0.705 33 V HN 1.623 nan 8.190 nan 0.000 0.475 34 A N 0.882 123.707 122.820 0.008 0.000 1.948 34 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 34 A C 2.396 179.990 177.584 0.016 0.000 1.177 34 A CA 2.070 54.121 52.037 0.024 0.000 0.636 34 A CB -1.051 17.979 19.000 0.050 0.000 0.815 34 A HN 0.533 nan 8.150 nan 0.000 0.449 35 G N -0.938 107.866 108.800 0.006 0.000 2.408 35 G HA2 0.067 4.025 3.960 -0.003 0.000 0.217 35 G HA3 0.067 4.025 3.960 -0.003 0.000 0.217 35 G C 1.664 176.557 174.900 -0.011 0.000 1.150 35 G CA 1.258 46.359 45.100 0.002 0.000 0.776 35 G HN 0.798 nan 8.290 nan 0.000 0.542 36 A N 0.617 123.420 122.820 -0.030 0.000 1.929 36 A HA 0.178 4.497 4.320 -0.003 0.000 0.216 36 A C 2.354 179.918 177.584 -0.033 0.000 1.176 36 A CA 0.855 52.867 52.037 -0.041 0.000 0.628 36 A CB -0.259 18.696 19.000 -0.075 0.000 0.816 36 A HN 0.350 nan 8.150 nan 0.000 0.444 37 I N -0.719 119.834 120.570 -0.029 0.000 2.127 37 I HA -0.252 3.916 4.170 -0.003 0.000 0.241 37 I C 2.458 178.575 176.117 -0.000 0.000 1.075 37 I CA 1.391 62.678 61.300 -0.021 0.000 1.334 37 I CB -0.320 37.670 38.000 -0.017 0.000 1.040 37 I HN 0.391 nan 8.210 nan 0.000 0.405 38 L N 1.212 122.442 121.223 0.012 0.000 2.042 38 L HA -0.231 4.108 4.340 -0.003 0.000 0.210 38 L C 2.608 179.482 176.870 0.007 0.000 1.076 38 L CA 1.866 56.718 54.840 0.019 0.000 0.749 38 L CB -0.732 41.341 42.059 0.023 0.000 0.893 38 L HN 0.098 nan 8.230 nan 0.000 0.432 39 R N 0.085 120.584 120.500 -0.001 0.000 2.082 39 R HA -0.174 4.165 4.340 -0.003 0.000 0.234 39 R C 2.222 178.518 176.300 -0.007 0.000 1.136 39 R CA 2.182 58.278 56.100 -0.006 0.000 0.935 39 R CB -0.328 29.965 30.300 -0.012 0.000 0.842 39 R HN 0.416 nan 8.270 nan 0.000 0.430 40 K N -1.279 119.115 120.400 -0.011 0.000 2.167 40 K HA 0.095 4.414 4.320 -0.003 0.000 0.203 40 K C 2.029 178.624 176.600 -0.008 0.000 1.052 40 K CA 1.067 57.347 56.287 -0.011 0.000 0.956 40 K CB -0.047 32.443 32.500 -0.017 0.000 0.735 40 K HN 0.425 nan 8.250 nan 0.000 0.451 41 G N 1.043 109.841 108.800 -0.004 0.000 2.408 41 G HA2 0.197 4.155 3.960 -0.003 0.000 0.215 41 G HA3 0.197 4.155 3.960 -0.003 0.000 0.215 41 G C 0.519 175.421 174.900 0.003 0.000 1.156 41 G CA 0.518 45.618 45.100 0.000 0.000 0.793 41 G HN 0.498 nan 8.290 nan 0.000 0.535 42 G N -0.584 108.219 108.800 0.005 0.000 2.619 42 G HA2 0.003 3.961 3.960 -0.003 0.000 0.686 42 G HA3 0.003 3.961 3.960 -0.003 0.000 0.686 42 G C -1.432 173.474 174.900 0.011 0.000 1.256 42 G CA -0.104 44.999 45.100 0.006 0.000 0.826 42 G HN 0.087 nan 8.290 nan 0.000 0.619 43 P HA -0.122 nan 4.420 nan 0.000 0.223 43 P C 1.969 179.276 177.300 0.012 0.000 1.144 43 P CA 2.021 65.127 63.100 0.010 0.000 0.783 43 P CB -0.131 31.572 31.700 0.005 0.000 0.771 44 S N 0.054 115.762 115.700 0.013 0.000 2.400 44 S HA -0.165 4.303 4.470 -0.003 0.000 0.232 44 S C 2.072 176.687 174.600 0.025 0.000 1.025 44 S CA 0.923 59.132 58.200 0.015 0.000 0.993 44 S CB -1.585 61.623 63.200 0.013 0.000 0.808 44 S HN 0.106 nan 8.310 nan 0.000 0.478 45 I N 1.308 121.900 120.570 0.036 0.000 2.179 45 I HA -0.193 3.976 4.170 -0.003 0.000 0.242 45 I C 3.049 179.188 176.117 0.037 0.000 1.088 45 I CA 1.791 63.129 61.300 0.064 0.000 1.357 45 I CB -0.510 37.545 38.000 0.092 0.000 1.051 45 I HN 0.365 nan 8.210 nan 0.000 0.409 46 Q N 1.272 121.085 119.800 0.022 0.000 2.119 46 Q HA -0.201 4.137 4.340 -0.003 0.000 0.201 46 Q C 1.891 177.884 176.000 -0.012 0.000 0.972 46 Q CA 1.644 57.446 55.803 -0.001 0.000 0.847 46 Q CB -0.089 28.652 28.738 0.006 0.000 0.903 46 Q HN 0.466 nan 8.270 nan 0.000 0.433 47 E N 0.008 120.207 120.200 -0.001 0.000 2.051 47 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 47 E C 1.939 178.535 176.600 -0.007 0.000 0.991 47 E CA 1.407 57.805 56.400 -0.003 0.000 0.799 47 E CB -0.072 29.630 29.700 0.003 0.000 0.748 47 E HN 0.519 nan 8.360 nan 0.000 0.449 48 E N 0.204 120.403 120.200 -0.001 0.000 2.077 48 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 48 E C 2.278 178.858 176.600 -0.033 0.000 0.989 48 E CA 1.001 57.400 56.400 -0.001 0.000 0.800 48 E CB -0.212 29.503 29.700 0.026 0.000 0.746 48 E HN 0.281 nan 8.360 nan 0.000 0.452 49 C N 1.617 120.874 119.300 -0.072 0.000 2.413 49 C HA -0.132 4.327 4.460 -0.003 0.000 0.276 49 C C 2.238 177.183 174.990 -0.074 0.000 1.248 49 C CA 0.712 59.648 59.018 -0.137 0.000 1.742 49 C CB -0.775 26.841 27.740 -0.206 0.000 2.017 49 C HN 0.450 nan 8.230 nan 0.000 0.481 50 D N 0.387 120.762 120.400 -0.042 0.000 2.097 50 D HA -0.121 4.517 4.640 -0.003 0.000 0.195 50 D C 2.288 178.577 176.300 -0.017 0.000 0.989 50 D CA 1.138 55.124 54.000 -0.023 0.000 0.827 50 D CB -0.519 40.273 40.800 -0.014 0.000 0.966 50 D HN 0.532 nan 8.370 nan 0.000 0.456 51 R N 0.279 120.770 120.500 -0.015 0.000 2.117 51 R HA -0.086 4.252 4.340 -0.003 0.000 0.243 51 R C 2.548 178.842 176.300 -0.010 0.000 1.143 51 R CA 0.744 56.839 56.100 -0.009 0.000 0.968 51 R CB -0.271 30.027 30.300 -0.003 0.000 0.863 51 R HN 0.279 nan 8.270 nan 0.000 0.444 52 I N -0.105 120.454 120.570 -0.019 0.000 2.286 52 I HA -0.069 4.099 4.170 -0.003 0.000 0.245 52 I C 1.273 177.382 176.117 -0.014 0.000 1.104 52 I CA 0.989 62.278 61.300 -0.019 0.000 1.397 52 I CB -0.489 37.490 38.000 -0.035 0.000 1.072 52 I HN 0.394 nan 8.210 nan 0.000 0.417 53 G N 1.620 110.411 108.800 -0.015 0.000 2.757 53 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.638 53 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.638 53 G C -0.206 174.699 174.900 0.008 0.000 1.344 53 G CA -0.226 44.875 45.100 0.001 0.000 0.855 53 G HN 0.516 nan 8.290 nan 0.000 0.537 54 K N -0.267 120.154 120.400 0.035 0.000 2.469 54 K HA 0.503 4.821 4.320 -0.003 0.000 0.274 54 K C 1.035 177.645 176.600 0.016 0.000 0.983 54 K CA 0.514 56.832 56.287 0.052 0.000 0.974 54 K CB 0.652 33.215 32.500 0.106 0.000 0.913 54 K HN 1.343 nan 8.250 nan 0.000 0.493 55 I N -2.530 118.037 120.570 -0.006 0.000 3.516 55 I HA 0.532 4.701 4.170 -0.003 0.000 0.297 55 I C -0.762 175.338 176.117 -0.028 0.000 1.139 55 I CA -1.738 59.552 61.300 -0.016 0.000 1.020 55 I CB 1.713 39.699 38.000 -0.023 0.000 1.341 55 I HN 0.396 nan 8.210 nan 0.000 0.490 56 R N 1.318 121.802 120.500 -0.027 0.000 2.474 56 R HA 0.530 4.869 4.340 -0.003 0.000 0.295 56 R C -0.824 175.448 176.300 -0.047 0.000 0.980 56 R CA -1.006 55.075 56.100 -0.032 0.000 0.934 56 R CB 1.860 32.151 30.300 -0.016 0.000 1.101 56 R HN 0.504 nan 8.270 nan 0.000 0.469 57 V N 1.936 121.814 119.914 -0.060 0.000 2.694 57 V HA 0.115 4.233 4.120 -0.003 0.000 0.306 57 V C 1.580 177.654 176.094 -0.033 0.000 1.054 57 V CA 1.972 64.235 62.300 -0.062 0.000 1.161 57 V CB 0.698 32.484 31.823 -0.062 0.000 0.916 57 V HN 1.111 nan 8.190 nan 0.000 0.490 58 G N 3.427 112.212 108.800 -0.025 0.000 2.232 58 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.226 58 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.226 58 G C 0.087 174.985 174.900 -0.003 0.000 0.996 58 G CA 0.176 45.270 45.100 -0.010 0.000 0.626 58 G HN 0.646 nan 8.290 nan 0.000 0.509 59 E N 0.046 120.241 120.200 -0.009 0.000 2.302 59 E HA 0.757 5.105 4.350 -0.003 0.000 0.255 59 E C 0.160 176.761 176.600 0.002 0.000 1.099 59 E CA -0.220 56.178 56.400 -0.003 0.000 0.929 59 E CB 1.694 31.389 29.700 -0.008 0.000 1.203 59 E HN 0.837 nan 8.360 nan 0.000 0.459 60 A N 0.113 122.937 122.820 0.007 0.000 2.498 60 A HA 0.778 5.096 4.320 -0.003 0.000 0.298 60 A C -1.522 176.074 177.584 0.019 0.000 1.075 60 A CA -0.432 51.614 52.037 0.015 0.000 0.714 60 A CB 1.818 20.823 19.000 0.007 0.000 1.299 60 A HN 0.531 nan 8.150 nan 0.000 0.407 61 A N 0.523 123.375 122.820 0.052 0.000 2.435 61 A HA 0.742 5.061 4.320 -0.003 0.000 0.304 61 A C -1.056 176.602 177.584 0.122 0.000 1.064 61 A CA -0.489 51.581 52.037 0.055 0.000 0.727 61 A CB 1.444 20.457 19.000 0.021 0.000 1.284 61 A HN 1.354 nan 8.150 nan 0.000 0.415 62 V N 1.711 121.667 119.914 0.071 0.000 2.483 62 V HA 0.804 4.923 4.120 -0.003 0.000 0.295 62 V C 0.482 176.655 176.094 0.132 0.000 1.035 62 V CA 0.202 62.547 62.300 0.074 0.000 0.896 62 V CB 1.455 33.238 31.823 -0.067 0.000 0.986 62 V HN 1.271 nan 8.190 nan 0.000 0.447 63 T N 0.974 115.657 114.554 0.215 0.000 2.812 63 T HA 0.737 5.085 4.350 -0.003 0.000 0.294 63 T C 0.186 175.034 174.700 0.246 0.000 1.159 63 T CA -0.159 62.069 62.100 0.212 0.000 1.008 63 T CB 1.530 70.530 68.868 0.220 0.000 1.289 63 T HN 0.952 nan 8.240 nan 0.000 0.514 64 G N -0.780 108.124 108.800 0.172 0.000 2.651 64 G HA2 0.510 4.468 3.960 -0.003 0.000 0.260 64 G HA3 0.510 4.468 3.960 -0.003 0.000 0.260 64 G C 0.629 175.575 174.900 0.077 0.000 1.216 64 G CA -0.392 44.770 45.100 0.103 0.000 0.913 64 G HN 1.318 nan 8.290 nan 0.000 0.535 65 A N -0.304 122.523 122.820 0.011 0.000 2.535 65 A HA 0.598 4.917 4.320 -0.003 0.000 0.273 65 A C 1.607 179.190 177.584 -0.003 0.000 1.267 65 A CA 1.003 53.045 52.037 0.007 0.000 0.940 65 A CB -0.855 18.137 19.000 -0.013 0.000 1.101 65 A HN 2.343 nan 8.150 nan 0.000 0.521 66 G N 1.409 110.209 108.800 -0.001 0.000 2.652 66 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.318 66 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.318 66 G C 0.611 175.501 174.900 -0.017 0.000 1.295 66 G CA 0.882 45.980 45.100 -0.005 0.000 0.999 66 G HN 0.605 nan 8.290 nan 0.000 0.548 67 N N 0.569 119.261 118.700 -0.013 0.000 2.449 67 N HA 0.278 5.016 4.740 -0.003 0.000 0.191 67 N C 0.736 176.235 175.510 -0.019 0.000 1.161 67 N CA -0.338 52.702 53.050 -0.017 0.000 0.863 67 N CB -0.043 38.436 38.487 -0.012 0.000 0.980 67 N HN 0.398 nan 8.380 nan 0.000 0.458 68 L N 0.704 121.915 121.223 -0.019 0.000 2.439 68 L HA 0.141 4.479 4.340 -0.003 0.000 0.269 68 L C -1.111 175.743 176.870 -0.026 0.000 1.179 68 L CA -1.536 53.294 54.840 -0.017 0.000 0.828 68 L CB 0.565 42.617 42.059 -0.011 0.000 1.106 68 L HN -0.132 nan 8.230 nan 0.000 0.467 69 P HA -0.142 nan 4.420 nan 0.000 0.216 69 P C 0.282 177.548 177.300 -0.057 0.000 1.150 69 P CA 0.743 63.816 63.100 -0.045 0.000 0.843 69 P CB -0.075 31.595 31.700 -0.049 0.000 0.787 70 V N -2.220 117.675 119.914 -0.032 0.000 3.441 70 V HA 0.200 4.319 4.120 -0.003 0.000 0.300 70 V C 1.776 177.825 176.094 -0.075 0.000 1.091 70 V CA -0.228 62.058 62.300 -0.024 0.000 1.099 70 V CB 0.419 32.287 31.823 0.075 0.000 1.138 70 V HN -0.191 nan 8.190 nan 0.000 0.471 71 R N 0.189 120.611 120.500 -0.130 0.000 2.128 71 R HA 0.286 4.624 4.340 -0.003 0.000 0.211 71 R C -0.162 175.876 176.300 -0.436 0.000 1.067 71 R CA 0.667 56.554 56.100 -0.355 0.000 1.010 71 R CB -0.062 29.899 30.300 -0.564 0.000 0.922 71 R HN 0.797 nan 8.270 nan 0.000 0.457 72 Y N -1.586 118.718 120.300 0.007 0.000 2.576 72 Y HA 0.576 5.125 4.550 -0.001 0.000 0.346 72 Y C -0.880 174.992 175.900 -0.047 0.000 1.018 72 Y CA -1.353 56.743 58.100 -0.008 0.000 1.050 72 Y CB 2.214 40.670 38.460 -0.006 0.000 1.280 72 Y HN -0.399 nan 8.280 nan 0.000 0.474 73 V N 3.645 123.624 119.914 0.108 0.000 2.444 73 V HA 0.395 4.513 4.120 -0.003 0.000 0.294 73 V C -0.483 175.481 176.094 -0.216 0.000 1.022 73 V CA -0.768 61.455 62.300 -0.129 0.000 0.850 73 V CB 1.403 33.096 31.823 -0.216 0.000 0.992 73 V HN 0.567 nan 8.190 nan 0.000 0.426 74 I N 4.907 125.313 120.570 -0.272 0.000 2.307 74 I HA 0.336 4.505 4.170 -0.003 0.000 0.289 74 I C -0.369 175.566 176.117 -0.304 0.000 1.021 74 I CA -0.503 60.667 61.300 -0.217 0.000 1.224 74 I CB 0.681 38.551 38.000 -0.217 0.000 1.376 74 I HN 0.651 nan 8.210 nan 0.000 0.470 75 H N 5.411 124.438 119.070 -0.071 0.000 2.846 75 H HA 0.424 4.978 4.556 -0.003 0.000 0.278 75 H C 0.210 175.501 175.328 -0.062 0.000 1.117 75 H CA -0.310 55.701 56.048 -0.061 0.000 1.406 75 H CB 0.738 30.478 29.762 -0.037 0.000 1.445 75 H HN 0.659 nan 8.280 nan 0.000 0.469 76 A N 3.160 125.980 122.820 0.000 0.000 2.294 76 A HA 0.587 4.905 4.320 -0.003 0.000 0.316 76 A C 0.425 178.015 177.584 0.010 0.000 1.359 76 A CA -0.654 51.384 52.037 0.002 0.000 0.956 76 A CB -0.124 18.872 19.000 -0.007 0.000 1.155 76 A HN 0.813 nan 8.150 nan 0.000 0.544 77 A N 2.812 125.632 122.820 -0.000 0.000 2.475 77 A HA 0.387 4.705 4.320 -0.003 0.000 0.293 77 A C 0.880 178.443 177.584 -0.034 0.000 1.252 77 A CA 0.137 52.154 52.037 -0.033 0.000 0.920 77 A CB -0.021 18.942 19.000 -0.062 0.000 1.125 77 A HN 1.607 nan 8.150 nan 0.000 0.528 78 V N 3.698 123.595 119.914 -0.029 0.000 3.590 78 V HA 0.331 4.450 4.120 -0.003 0.000 0.265 78 V C 0.107 176.181 176.094 -0.033 0.000 1.239 78 V CA 1.687 63.975 62.300 -0.019 0.000 1.117 78 V CB -0.822 31.000 31.823 -0.001 0.000 0.818 78 V HN 0.960 nan 8.190 nan 0.000 0.451 79 L N -3.748 117.438 121.223 -0.061 0.000 2.933 79 L HA 1.048 5.387 4.340 -0.003 0.000 0.271 79 L C -0.100 176.684 176.870 -0.145 0.000 1.071 79 L CA 0.143 54.943 54.840 -0.067 0.000 0.938 79 L CB 0.877 42.920 42.059 -0.027 0.000 1.534 79 L HN 0.131 nan 8.230 nan 0.000 0.396 80 G N -0.741 107.993 108.800 -0.110 0.000 1.781 80 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.082 80 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.082 80 G C -0.021 174.880 174.900 0.002 0.000 0.919 80 G CA 0.235 45.228 45.100 -0.178 0.000 1.202 80 G HN 0.698 nan 8.290 nan 0.000 0.393 81 D N 2.351 122.730 120.400 -0.035 0.000 2.378 81 D HA 0.150 4.789 4.640 -0.003 0.000 0.222 81 D C 0.657 176.975 176.300 0.030 0.000 0.980 81 D CA 1.234 55.279 54.000 0.076 0.000 0.907 81 D CB 0.276 41.124 40.800 0.079 0.000 0.899 81 D HN 0.576 nan 8.370 nan 0.000 0.527 82 E N -0.030 120.167 120.200 -0.005 0.000 2.314 82 E HA 0.284 4.633 4.350 -0.003 0.000 0.272 82 E C -2.531 174.066 176.600 -0.005 0.000 0.884 82 E CA -1.923 54.475 56.400 -0.002 0.000 0.753 82 E CB 2.926 32.619 29.700 -0.012 0.000 1.213 82 E HN -0.105 nan 8.360 nan 0.000 0.432 83 P HA 0.075 nan 4.420 nan 0.000 0.271 83 P C -0.818 176.482 177.300 -0.001 0.000 1.218 83 P CA -0.242 62.861 63.100 0.005 0.000 0.780 83 P CB 0.793 32.499 31.700 0.009 0.000 0.901 84 A N 2.933 125.753 122.820 0.000 0.000 2.511 84 A HA 0.470 4.788 4.320 -0.003 0.000 0.242 84 A C 0.624 178.209 177.584 0.000 0.000 1.069 84 A CA 0.425 52.461 52.037 -0.001 0.000 0.763 84 A CB -0.577 18.425 19.000 0.003 0.000 1.001 84 A HN 0.721 nan 8.150 nan 0.000 0.498 85 S N 1.201 116.900 115.700 -0.002 0.000 2.615 85 S HA 0.494 4.962 4.470 -0.003 0.000 0.269 85 S C 0.451 175.049 174.600 -0.004 0.000 1.161 85 S CA -0.625 57.574 58.200 -0.002 0.000 0.817 85 S CB 0.394 63.593 63.200 -0.002 0.000 1.131 85 S HN 0.518 nan 8.310 nan 0.000 0.467 86 L N 0.651 121.871 121.223 -0.005 0.000 2.131 86 L HA -0.102 4.237 4.340 -0.003 0.000 0.210 86 L C 2.379 179.245 176.870 -0.007 0.000 1.092 86 L CA 1.584 56.419 54.840 -0.008 0.000 0.759 86 L CB -0.697 41.356 42.059 -0.010 0.000 0.903 86 L HN 0.754 nan 8.230 nan 0.000 0.435 87 E N -0.369 119.827 120.200 -0.006 0.000 2.072 87 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 87 E C 2.215 178.812 176.600 -0.005 0.000 0.985 87 E CA 1.823 58.219 56.400 -0.006 0.000 0.801 87 E CB -0.308 29.389 29.700 -0.005 0.000 0.750 87 E HN 0.508 nan 8.360 nan 0.000 0.452 88 T N -1.464 113.087 114.554 -0.004 0.000 2.951 88 T HA -0.066 4.283 4.350 -0.003 0.000 0.268 88 T C 2.003 176.703 174.700 0.001 0.000 1.073 88 T CA 0.850 62.947 62.100 -0.005 0.000 1.134 88 T CB -0.419 68.443 68.868 -0.009 0.000 0.884 88 T HN -0.027 nan 8.240 nan 0.000 0.479 89 V N 1.488 121.403 119.914 0.001 0.000 2.358 89 V HA -0.057 4.061 4.120 -0.003 0.000 0.246 89 V C 3.004 179.102 176.094 0.007 0.000 1.047 89 V CA 1.965 64.270 62.300 0.007 0.000 1.035 89 V CB -0.733 31.090 31.823 0.001 0.000 0.658 89 V HN 0.480 nan 8.190 nan 0.000 0.452 90 R N 0.260 120.758 120.500 -0.003 0.000 2.083 90 R HA -0.196 4.142 4.340 -0.003 0.000 0.237 90 R C 2.410 178.711 176.300 0.001 0.000 1.137 90 R CA 1.847 57.943 56.100 -0.008 0.000 0.951 90 R CB -0.182 30.111 30.300 -0.013 0.000 0.851 90 R HN 0.459 nan 8.270 nan 0.000 0.434 91 K N -0.229 120.173 120.400 0.004 0.000 2.026 91 K HA -0.101 4.218 4.320 -0.003 0.000 0.208 91 K C 2.124 178.736 176.600 0.020 0.000 1.048 91 K CA 1.403 57.694 56.287 0.007 0.000 0.929 91 K CB -0.163 32.339 32.500 0.002 0.000 0.713 91 K HN 0.231 nan 8.250 nan 0.000 0.439 92 A N 1.018 123.854 122.820 0.026 0.000 1.933 92 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 92 A C 2.232 179.870 177.584 0.089 0.000 1.175 92 A CA 1.939 54.002 52.037 0.043 0.000 0.628 92 A CB -0.873 18.148 19.000 0.035 0.000 0.814 92 A HN 0.246 nan 8.150 nan 0.000 0.444 93 T N -0.385 114.225 114.554 0.093 0.000 2.708 93 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 93 T C 2.001 176.767 174.700 0.109 0.000 1.037 93 T CA 1.694 63.880 62.100 0.142 0.000 1.146 93 T CB -0.183 68.693 68.868 0.014 0.000 0.865 93 T HN 0.608 nan 8.240 nan 0.000 0.435 94 K N 0.835 121.262 120.400 0.044 0.000 2.063 94 K HA -0.100 4.219 4.320 -0.003 0.000 0.208 94 K C 2.508 179.138 176.600 0.050 0.000 1.048 94 K CA 1.497 57.802 56.287 0.030 0.000 0.928 94 K CB -0.153 32.352 32.500 0.010 0.000 0.713 94 K HN 0.163 nan 8.250 nan 0.000 0.442 95 S N 0.427 116.157 115.700 0.051 0.000 2.382 95 S HA -0.118 4.351 4.470 -0.003 0.000 0.228 95 S C 2.001 176.634 174.600 0.055 0.000 1.027 95 S CA 1.091 59.315 58.200 0.040 0.000 0.991 95 S CB -0.225 62.991 63.200 0.027 0.000 0.823 95 S HN 0.526 nan 8.310 nan 0.000 0.469 96 A N 1.463 124.342 122.820 0.099 0.000 1.902 96 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 96 A C 2.115 179.795 177.584 0.160 0.000 1.181 96 A CA 1.097 53.192 52.037 0.096 0.000 0.623 96 A CB -0.707 18.365 19.000 0.120 0.000 0.818 96 A HN 0.441 nan 8.150 nan 0.000 0.443 97 L N -0.816 120.549 121.223 0.236 0.000 2.046 97 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 97 L C 2.648 179.568 176.870 0.083 0.000 1.077 97 L CA 1.695 56.643 54.840 0.180 0.000 0.747 97 L CB -0.451 41.665 42.059 0.095 0.000 0.896 97 L HN 0.521 nan 8.230 nan 0.000 0.432 98 E N 0.579 120.811 120.200 0.055 0.000 2.085 98 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 98 E C 2.110 178.715 176.600 0.009 0.000 0.994 98 E CA 1.471 57.886 56.400 0.025 0.000 0.801 98 E CB 0.061 29.771 29.700 0.017 0.000 0.743 98 E HN 0.136 nan 8.360 nan 0.000 0.453 99 K N 0.133 120.535 120.400 0.002 0.000 2.057 99 K HA -0.006 4.312 4.320 -0.003 0.000 0.206 99 K C 2.140 178.711 176.600 -0.049 0.000 1.050 99 K CA 1.122 57.387 56.287 -0.036 0.000 0.935 99 K CB -0.624 31.844 32.500 -0.053 0.000 0.715 99 K HN 0.255 nan 8.250 nan 0.000 0.439 100 A N 1.241 124.055 122.820 -0.010 0.000 1.908 100 A HA -0.132 4.187 4.320 -0.003 0.000 0.218 100 A C 2.527 180.117 177.584 0.011 0.000 1.181 100 A CA 1.705 53.745 52.037 0.006 0.000 0.627 100 A CB -0.720 18.328 19.000 0.079 0.000 0.818 100 A HN 0.060 nan 8.150 nan 0.000 0.445 101 V N 0.261 120.187 119.914 0.021 0.000 2.295 101 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 101 V C 2.360 178.455 176.094 0.002 0.000 1.049 101 V CA 2.268 64.579 62.300 0.018 0.000 1.024 101 V CB -0.932 30.902 31.823 0.018 0.000 0.648 101 V HN 0.653 nan 8.190 nan 0.000 0.447 102 E N 0.120 120.312 120.200 -0.013 0.000 2.204 102 E HA -0.164 4.185 4.350 -0.003 0.000 0.195 102 E C 1.954 178.533 176.600 -0.035 0.000 0.990 102 E CA 1.048 57.434 56.400 -0.023 0.000 0.821 102 E CB -0.162 29.520 29.700 -0.031 0.000 0.750 102 E HN 0.535 nan 8.360 nan 0.000 0.477 103 L N -0.319 120.868 121.223 -0.060 0.000 2.591 103 L HA 0.153 4.492 4.340 -0.003 0.000 0.228 103 L C 1.270 178.138 176.870 -0.002 0.000 1.133 103 L CA 0.241 55.035 54.840 -0.077 0.000 0.880 103 L CB -0.198 41.730 42.059 -0.217 0.000 1.033 103 L HN 0.214 nan 8.230 nan 0.000 0.450 104 G N 1.262 110.068 108.800 0.010 0.000 2.221 104 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.265 104 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.265 104 G C 0.235 175.169 174.900 0.056 0.000 1.041 104 G CA -0.048 45.071 45.100 0.033 0.000 0.807 104 G HN 0.262 nan 8.290 nan 0.000 0.502 105 L N -1.398 119.862 121.223 0.062 0.000 2.452 105 L HA 0.368 4.706 4.340 -0.003 0.000 0.267 105 L C 1.597 178.523 176.870 0.093 0.000 1.188 105 L CA 0.094 54.992 54.840 0.098 0.000 0.821 105 L CB 0.658 42.784 42.059 0.111 0.000 1.102 105 L HN 0.138 nan 8.230 nan 0.000 0.470 106 K N -0.251 120.212 120.400 0.104 0.000 2.425 106 K HA 0.123 4.441 4.320 -0.003 0.000 0.201 106 K C -0.133 176.543 176.600 0.128 0.000 1.128 106 K CA 0.229 56.574 56.287 0.096 0.000 1.000 106 K CB 0.880 33.424 32.500 0.073 0.000 0.961 106 K HN 0.798 nan 8.250 nan 0.000 0.555 107 T N -1.163 113.495 114.554 0.174 0.000 3.011 107 T HA 0.565 4.913 4.350 -0.003 0.000 0.303 107 T C -0.704 174.216 174.700 0.367 0.000 0.997 107 T CA -0.741 61.523 62.100 0.272 0.000 1.007 107 T CB 1.625 70.659 68.868 0.275 0.000 1.017 107 T HN -0.218 nan 8.240 nan 0.000 0.443 108 V N 1.841 121.942 119.914 0.312 0.000 2.760 108 V HA 0.883 5.001 4.120 -0.003 0.000 0.309 108 V C -0.004 176.066 176.094 -0.041 0.000 1.077 108 V CA -1.092 61.322 62.300 0.190 0.000 0.910 108 V CB 1.953 33.878 31.823 0.169 0.000 1.008 108 V HN 1.318 nan 8.190 nan 0.000 0.424 109 A N 3.842 126.404 122.820 -0.430 0.000 2.317 109 A HA 0.925 5.244 4.320 -0.003 0.000 0.327 109 A C -1.221 176.242 177.584 -0.202 0.000 1.178 109 A CA -0.291 51.427 52.037 -0.533 0.000 0.817 109 A CB 0.660 18.928 19.000 -1.219 0.000 1.189 109 A HN 0.653 nan 8.150 nan 0.000 0.489 110 F N 3.123 122.984 119.950 -0.149 0.000 2.532 110 F HA 0.603 5.128 4.527 -0.003 0.000 0.321 110 F C -1.971 173.792 175.800 -0.062 0.000 1.089 110 F CA -1.670 56.272 58.000 -0.097 0.000 0.926 110 F CB 3.151 42.108 39.000 -0.073 0.000 1.168 110 F HN 0.426 nan 8.300 nan 0.000 0.459 111 P HA 0.315 nan 4.420 nan 0.000 0.289 111 P C -1.012 176.260 177.300 -0.047 0.000 1.300 111 P CA -0.555 62.516 63.100 -0.049 0.000 0.828 111 P CB 1.783 33.456 31.700 -0.045 0.000 1.235 112 L N 1.098 122.211 121.223 -0.184 0.000 2.404 112 L HA 0.199 4.537 4.340 -0.003 0.000 0.277 112 L C 0.622 177.454 176.870 -0.063 0.000 1.184 112 L CA -0.479 54.296 54.840 -0.109 0.000 1.013 112 L CB -0.882 41.089 42.059 -0.147 0.000 1.318 112 L HN 0.206 nan 8.230 nan 0.000 0.435 113 L N 3.439 124.662 121.223 0.001 0.000 2.578 113 L HA -0.003 4.336 4.340 -0.003 0.000 0.279 113 L C 1.473 178.347 176.870 0.006 0.000 1.227 113 L CA 0.904 55.756 54.840 0.020 0.000 0.900 113 L CB 0.044 42.137 42.059 0.056 0.000 1.144 113 L HN 0.880 nan 8.230 nan 0.000 0.496 114 G N 1.406 110.213 108.800 0.011 0.000 2.199 114 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.254 114 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.254 114 G C 0.812 175.717 174.900 0.009 0.000 0.982 114 G CA 0.623 45.728 45.100 0.009 0.000 0.632 114 G HN 0.744 nan 8.290 nan 0.000 0.529 115 T N -1.695 112.861 114.554 0.002 0.000 3.081 115 T HA 0.506 4.854 4.350 -0.003 0.000 0.250 115 T C 1.870 176.589 174.700 0.032 0.000 1.100 115 T CA 1.232 63.334 62.100 0.003 0.000 1.038 115 T CB 0.561 69.415 68.868 -0.024 0.000 0.962 115 T HN 1.112 nan 8.240 nan 0.000 0.516 116 G N 1.501 110.334 108.800 0.054 0.000 2.964 116 G HA2 0.244 4.202 3.960 -0.003 0.000 0.191 116 G HA3 0.244 4.202 3.960 -0.003 0.000 0.191 116 G C 1.217 176.153 174.900 0.060 0.000 1.978 116 G CA 0.314 45.466 45.100 0.087 0.000 0.861 116 G HN 0.195 nan 8.290 nan 0.000 0.584 117 V N 1.911 121.860 119.914 0.058 0.000 2.380 117 V HA -0.127 3.991 4.120 -0.003 0.000 0.251 117 V C 3.120 179.235 176.094 0.035 0.000 1.063 117 V CA 2.239 64.566 62.300 0.044 0.000 1.055 117 V CB -1.147 30.703 31.823 0.044 0.000 0.657 117 V HN 0.592 nan 8.190 nan 0.000 0.455 118 G N -0.557 108.262 108.800 0.031 0.000 2.479 118 G HA2 0.040 3.998 3.960 -0.003 0.000 0.220 118 G HA3 0.040 3.998 3.960 -0.003 0.000 0.220 118 G C 1.400 176.311 174.900 0.019 0.000 1.115 118 G CA 0.957 46.070 45.100 0.021 0.000 0.757 118 G HN 1.119 nan 8.290 nan 0.000 0.560 119 G N -0.802 108.012 108.800 0.023 0.000 2.168 119 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.257 119 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.257 119 G C 0.374 175.281 174.900 0.013 0.000 0.997 119 G CA 0.554 45.665 45.100 0.019 0.000 0.708 119 G HN 0.558 nan 8.290 nan 0.000 0.520 120 L N 1.215 122.443 121.223 0.009 0.000 2.421 120 L HA 0.445 4.783 4.340 -0.003 0.000 0.263 120 L C -1.265 175.605 176.870 -0.001 0.000 1.122 120 L CA -2.181 52.661 54.840 0.003 0.000 0.804 120 L CB 0.631 42.690 42.059 -0.001 0.000 1.150 120 L HN -0.039 nan 8.230 nan 0.000 0.457 121 P HA 0.029 nan 4.420 nan 0.000 0.271 121 P C 0.838 178.130 177.300 -0.013 0.000 1.220 121 P CA -0.236 62.861 63.100 -0.006 0.000 0.768 121 P CB 1.395 33.092 31.700 -0.005 0.000 0.848 122 V N 3.293 123.198 119.914 -0.015 0.000 2.282 122 V HA -0.249 3.869 4.120 -0.003 0.000 0.249 122 V C 2.546 178.624 176.094 -0.027 0.000 1.057 122 V CA 1.938 64.223 62.300 -0.025 0.000 1.032 122 V CB -0.897 30.912 31.823 -0.024 0.000 0.645 122 V HN 0.565 nan 8.190 nan 0.000 0.447 123 E N 0.285 120.473 120.200 -0.020 0.000 2.058 123 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 123 E C 2.347 178.933 176.600 -0.023 0.000 0.997 123 E CA 1.650 58.037 56.400 -0.021 0.000 0.801 123 E CB -0.585 29.105 29.700 -0.016 0.000 0.746 123 E HN 0.600 nan 8.360 nan 0.000 0.450 124 A N 1.068 123.876 122.820 -0.020 0.000 1.930 124 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 124 A C 2.633 180.203 177.584 -0.024 0.000 1.175 124 A CA 1.231 53.257 52.037 -0.020 0.000 0.627 124 A CB -0.580 18.412 19.000 -0.015 0.000 0.815 124 A HN 0.125 nan 8.150 nan 0.000 0.443 125 V N -0.122 119.777 119.914 -0.026 0.000 2.358 125 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 125 V C 3.069 179.138 176.094 -0.041 0.000 1.047 125 V CA 1.839 64.121 62.300 -0.030 0.000 1.035 125 V CB -1.184 30.622 31.823 -0.029 0.000 0.658 125 V HN 0.608 nan 8.190 nan 0.000 0.452 126 A N 0.133 122.927 122.820 -0.044 0.000 1.908 126 A HA -0.300 4.018 4.320 -0.003 0.000 0.218 126 A C 2.404 179.955 177.584 -0.054 0.000 1.181 126 A CA 2.311 54.316 52.037 -0.053 0.000 0.627 126 A CB -0.624 18.347 19.000 -0.049 0.000 0.818 126 A HN 0.508 nan 8.150 nan 0.000 0.445 127 R N -0.361 120.113 120.500 -0.043 0.000 2.080 127 R HA -0.062 4.277 4.340 -0.003 0.000 0.236 127 R C 0.846 177.118 176.300 -0.046 0.000 1.137 127 R CA 1.452 57.527 56.100 -0.041 0.000 0.943 127 R CB -0.611 29.670 30.300 -0.032 0.000 0.846 127 R HN 0.322 nan 8.270 nan 0.000 0.431 131 E N 1.108 121.264 120.200 -0.074 0.000 2.077 131 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 131 E C 1.401 177.961 176.600 -0.066 0.000 0.989 131 E CA 1.419 57.783 56.400 -0.059 0.000 0.800 131 E CB 0.175 29.847 29.700 -0.046 0.000 0.746 131 E HN 0.367 nan 8.360 nan 0.000 0.452 132 E N 0.653 120.804 120.200 -0.081 0.000 2.072 132 E HA -0.093 4.255 4.350 -0.003 0.000 0.190 132 E C 2.201 178.737 176.600 -0.108 0.000 0.982 132 E CA 0.576 56.926 56.400 -0.083 0.000 0.803 132 E CB -0.152 29.498 29.700 -0.084 0.000 0.755 132 E HN 0.334 nan 8.360 nan 0.000 0.453 133 I N 1.111 121.586 120.570 -0.160 0.000 2.226 133 I HA -0.264 3.905 4.170 -0.003 0.000 0.245 133 I C 2.147 178.198 176.117 -0.109 0.000 1.100 133 I CA 1.159 62.348 61.300 -0.184 0.000 1.374 133 I CB -0.184 37.664 38.000 -0.252 0.000 1.057 133 I HN -0.006 nan 8.210 nan 0.000 0.413 134 K N 0.809 121.157 120.400 -0.087 0.000 2.360 134 K HA -0.141 4.178 4.320 -0.003 0.000 0.201 134 K C 1.778 178.352 176.600 -0.044 0.000 1.046 134 K CA 0.903 57.155 56.287 -0.059 0.000 0.945 134 K CB -0.022 32.448 32.500 -0.051 0.000 0.750 134 K HN 0.336 nan 8.250 nan 0.000 0.464 135 K N 0.408 120.781 120.400 -0.046 0.000 2.365 135 K HA 0.081 4.399 4.320 -0.003 0.000 0.197 135 K C 0.700 177.286 176.600 -0.024 0.000 1.042 135 K CA -0.025 56.243 56.287 -0.031 0.000 0.987 135 K CB 0.335 32.817 32.500 -0.029 0.000 0.779 135 K HN 0.060 nan 8.250 nan 0.000 0.484 136 A N 2.701 125.503 122.820 -0.030 0.000 2.346 136 A HA 0.246 4.564 4.320 -0.003 0.000 0.252 136 A C -2.340 175.240 177.584 -0.007 0.000 1.089 136 A CA -1.142 50.886 52.037 -0.015 0.000 0.797 136 A CB -0.164 18.826 19.000 -0.017 0.000 1.047 136 A HN -0.066 nan 8.150 nan 0.000 0.494 137 P HA 0.152 nan 4.420 nan 0.000 0.272 137 P C -0.320 176.986 177.300 0.010 0.000 1.223 137 P CA -0.182 62.922 63.100 0.007 0.000 0.784 137 P CB 0.467 32.175 31.700 0.012 0.000 0.923 138 D N -0.057 120.348 120.400 0.009 0.000 2.350 138 D HA -0.102 4.536 4.640 -0.003 0.000 0.216 138 D C 1.587 177.899 176.300 0.020 0.000 0.968 138 D CA 1.302 55.308 54.000 0.011 0.000 0.894 138 D CB -0.570 40.235 40.800 0.008 0.000 0.909 138 D HN 0.461 nan 8.370 nan 0.000 0.520 139 T N -1.589 112.978 114.554 0.022 0.000 3.072 139 T HA -0.050 4.298 4.350 -0.003 0.000 0.266 139 T C 0.794 175.519 174.700 0.042 0.000 1.127 139 T CA -0.057 62.060 62.100 0.029 0.000 1.107 139 T CB 0.038 68.922 68.868 0.028 0.000 0.910 139 T HN -0.029 nan 8.240 nan 0.000 0.513 140 L N 1.655 122.904 121.223 0.043 0.000 2.282 140 L HA 0.556 4.895 4.340 -0.003 0.000 0.288 140 L C -0.484 176.423 176.870 0.061 0.000 1.033 140 L CA -0.990 53.886 54.840 0.061 0.000 0.807 140 L CB 1.508 43.604 42.059 0.061 0.000 1.209 140 L HN 0.197 nan 8.230 nan 0.000 0.423 141 E N 4.182 124.434 120.200 0.087 0.000 2.129 141 E HA 0.485 4.833 4.350 -0.003 0.000 0.268 141 E C -1.640 175.031 176.600 0.118 0.000 0.900 141 E CA -0.715 55.738 56.400 0.088 0.000 0.755 141 E CB 1.433 31.192 29.700 0.099 0.000 1.117 141 E HN 0.543 nan 8.360 nan 0.000 0.410 142 V N 4.272 124.232 119.914 0.075 0.000 2.394 142 V HA 0.269 4.388 4.120 -0.003 0.000 0.282 142 V C 0.007 176.134 176.094 0.055 0.000 1.031 142 V CA -0.496 61.852 62.300 0.080 0.000 0.881 142 V CB 1.712 33.517 31.823 -0.031 0.000 0.982 142 V HN 0.737 nan 8.190 nan 0.000 0.451 143 T N 6.872 121.463 114.554 0.061 0.000 2.758 143 T HA 0.538 4.886 4.350 -0.003 0.000 0.285 143 T C -0.238 174.487 174.700 0.040 0.000 0.981 143 T CA -0.209 61.904 62.100 0.022 0.000 0.965 143 T CB 0.572 69.462 68.868 0.036 0.000 0.927 143 T HN 0.341 nan 8.240 nan 0.000 0.448 144 L N 3.906 125.127 121.223 -0.004 0.000 2.276 144 L HA 0.447 4.785 4.340 -0.003 0.000 0.286 144 L C -0.802 176.061 176.870 -0.010 0.000 1.061 144 L CA -0.823 54.032 54.840 0.025 0.000 0.807 144 L CB 0.647 42.682 42.059 -0.040 0.000 1.177 144 L HN 0.609 nan 8.230 nan 0.000 0.429 145 Y N 1.398 121.660 120.300 -0.063 0.000 2.330 145 Y HA 0.514 5.062 4.550 -0.003 0.000 0.336 145 Y C 0.748 176.570 175.900 -0.129 0.000 1.036 145 Y CA -0.481 57.593 58.100 -0.044 0.000 1.125 145 Y CB 2.016 40.490 38.460 0.024 0.000 1.194 145 Y HN 0.513 nan 8.280 nan 0.000 0.469 146 G N 2.115 110.929 108.800 0.024 0.000 2.372 146 G HA2 0.269 4.228 3.960 -0.003 0.000 0.323 146 G HA3 0.269 4.228 3.960 -0.003 0.000 0.323 146 G C -0.565 174.418 174.900 0.138 0.000 1.152 146 G CA -0.340 44.741 45.100 -0.030 0.000 0.906 146 G HN 0.634 nan 8.290 nan 0.000 0.460 147 Y N 1.109 121.457 120.300 0.081 0.000 2.544 147 Y HA 0.179 4.727 4.550 -0.002 0.000 0.286 147 Y C 1.701 177.634 175.900 0.054 0.000 1.141 147 Y CA 0.148 58.294 58.100 0.078 0.000 1.299 147 Y CB 0.085 38.580 38.460 0.057 0.000 1.030 147 Y HN 0.312 nan 8.280 nan 0.000 0.543 148 R N -0.552 120.057 120.500 0.181 0.000 2.795 148 R HA 0.190 4.528 4.340 -0.003 0.000 0.275 148 R C 0.794 177.134 176.300 0.067 0.000 0.981 148 R CA -0.638 55.527 56.100 0.107 0.000 0.917 148 R CB 1.591 31.941 30.300 0.084 0.000 1.202 148 R HN -0.178 nan 8.270 nan 0.000 0.469 149 E N 2.080 122.309 120.200 0.049 0.000 2.085 149 E HA -0.248 4.100 4.350 -0.003 0.000 0.194 149 E C 1.300 177.910 176.600 0.017 0.000 0.994 149 E CA 2.266 58.683 56.400 0.028 0.000 0.801 149 E CB 0.176 29.890 29.700 0.022 0.000 0.743 149 E HN 0.692 nan 8.360 nan 0.000 0.453 150 E N -0.277 119.935 120.200 0.019 0.000 2.204 150 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 150 E C 1.195 177.797 176.600 0.004 0.000 0.990 150 E CA 1.388 57.794 56.400 0.010 0.000 0.821 150 E CB -0.197 29.511 29.700 0.012 0.000 0.750 150 E HN 0.261 nan 8.360 nan 0.000 0.477 151 D N 1.437 121.841 120.400 0.008 0.000 2.123 151 D HA -0.039 4.599 4.640 -0.003 0.000 0.200 151 D C 2.062 178.349 176.300 -0.022 0.000 0.976 151 D CA 1.494 55.488 54.000 -0.009 0.000 0.831 151 D CB -0.248 40.546 40.800 -0.011 0.000 0.974 151 D HN 0.341 nan 8.370 nan 0.000 0.469 152 A N 1.249 124.060 122.820 -0.015 0.000 1.933 152 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 152 A C 2.045 179.611 177.584 -0.030 0.000 1.175 152 A CA 1.310 53.328 52.037 -0.031 0.000 0.628 152 A CB -0.477 18.505 19.000 -0.030 0.000 0.814 152 A HN 0.177 nan 8.150 nan 0.000 0.444 153 E N -0.303 119.885 120.200 -0.019 0.000 2.106 153 E HA -0.085 4.263 4.350 -0.003 0.000 0.192 153 E C 2.276 178.864 176.600 -0.020 0.000 0.984 153 E CA 0.809 57.198 56.400 -0.018 0.000 0.806 153 E CB -0.249 29.445 29.700 -0.010 0.000 0.750 153 E HN 0.630 nan 8.360 nan 0.000 0.458 154 A N 1.202 124.010 122.820 -0.020 0.000 1.930 154 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 154 A C 2.143 179.709 177.584 -0.030 0.000 1.175 154 A CA 0.929 52.953 52.037 -0.022 0.000 0.627 154 A CB -0.489 18.498 19.000 -0.021 0.000 0.815 154 A HN 0.123 nan 8.150 nan 0.000 0.443 155 I N -0.854 119.695 120.570 -0.037 0.000 2.226 155 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 155 I C 2.719 178.811 176.117 -0.041 0.000 1.100 155 I CA 1.309 62.582 61.300 -0.044 0.000 1.374 155 I CB -0.354 37.613 38.000 -0.054 0.000 1.057 155 I HN 0.278 nan 8.210 nan 0.000 0.413 156 R N 0.472 120.950 120.500 -0.037 0.000 2.096 156 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 156 R C 2.378 178.661 176.300 -0.028 0.000 1.127 156 R CA 1.101 57.182 56.100 -0.033 0.000 0.968 156 R CB -0.313 29.969 30.300 -0.029 0.000 0.861 156 R HN 0.338 nan 8.270 nan 0.000 0.440 157 R N 0.050 120.535 120.500 -0.025 0.000 2.189 157 R HA -0.022 4.317 4.340 -0.003 0.000 0.223 157 R C 1.885 178.171 176.300 -0.024 0.000 1.092 157 R CA 1.096 57.183 56.100 -0.022 0.000 0.989 157 R CB -0.025 30.264 30.300 -0.018 0.000 0.876 157 R HN 0.188 nan 8.270 nan 0.000 0.457 158 A N 0.601 123.404 122.820 -0.029 0.000 2.218 158 A HA 0.136 4.454 4.320 -0.003 0.000 0.209 158 A C 1.037 178.601 177.584 -0.034 0.000 1.168 158 A CA -0.002 52.016 52.037 -0.031 0.000 0.804 158 A CB 0.030 19.008 19.000 -0.036 0.000 0.834 158 A HN 0.066 nan 8.150 nan 0.000 0.482 159 L N 0.000 121.203 121.223 -0.034 0.000 2.949 159 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 159 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 159 L CB 0.000 42.039 42.059 -0.032 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502