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 3nba_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTGAVCPGSF DPVTLGHVDI FERAAAQFDE VVVAILVNPA KTGMFDLDER DATA SEQUENCE IAMVKESTTH LPNLRVQVGH GLVVDFVRSC GMTAIVKGLR TGTDFEYELQ DATA SEQUENCE MAQMNKHIAG VDTFFVATAP RYSFVSSSLA KEVAMLGGDV SELLPEPVNR DATA SEQUENCE RLRDRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N 0.796 115.379 114.554 0.049 0.000 2.903 2 T HA 0.711 5.062 4.350 0.001 0.000 0.314 2 T C 0.332 175.123 174.700 0.152 0.000 1.078 2 T CA 0.396 62.563 62.100 0.112 0.000 1.114 2 T CB 1.134 70.069 68.868 0.112 0.000 0.987 2 T HN 0.877 nan 8.240 nan 0.000 0.548 3 G N -0.183 108.720 108.800 0.170 0.000 2.616 3 G HA2 0.693 4.654 3.960 0.001 0.000 0.294 3 G HA3 0.693 4.654 3.960 0.001 0.000 0.294 3 G C -1.533 173.211 174.900 -0.260 0.000 1.489 3 G CA -0.531 44.575 45.100 0.011 0.000 0.836 3 G HN 1.166 nan 8.290 nan 0.000 0.527 4 A N 0.170 122.709 122.820 -0.469 0.000 2.449 4 A HA 0.834 5.155 4.320 0.001 0.000 0.302 4 A C -0.915 176.516 177.584 -0.254 0.000 1.048 4 A CA -0.612 51.104 52.037 -0.534 0.000 0.708 4 A CB 2.026 20.359 19.000 -1.111 0.000 1.274 4 A HN 1.458 nan 8.150 nan 0.000 0.410 5 V N 0.759 120.596 119.914 -0.127 0.000 2.427 5 V HA 0.354 4.475 4.120 0.001 0.000 0.286 5 V C -0.009 176.088 176.094 0.005 0.000 1.034 5 V CA -0.526 61.770 62.300 -0.007 0.000 0.893 5 V CB 1.227 33.118 31.823 0.114 0.000 0.982 5 V HN 0.990 nan 8.190 nan 0.000 0.452 6 C N 9.288 128.611 119.300 0.038 0.000 2.184 6 C HA 0.545 5.006 4.460 0.001 0.000 0.328 6 C C -1.983 173.157 174.990 0.251 0.000 1.081 6 C CA -1.875 57.236 59.018 0.154 0.000 1.533 6 C CB -0.334 27.554 27.740 0.246 0.000 1.905 6 C HN 0.754 nan 8.230 nan 0.000 0.439 7 P HA 0.655 nan 4.420 nan 0.000 0.279 7 P C -0.036 177.296 177.300 0.053 0.000 1.252 7 P CA 0.559 63.732 63.100 0.121 0.000 0.811 7 P CB 1.785 33.482 31.700 -0.006 0.000 1.035 8 G N -0.372 108.317 108.800 -0.186 0.000 2.320 8 G HA2 0.253 4.214 3.960 0.001 0.000 0.296 8 G HA3 0.253 4.214 3.960 0.001 0.000 0.296 8 G C -0.009 174.467 174.900 -0.708 0.000 1.306 8 G CA -0.318 44.307 45.100 -0.791 0.000 0.836 8 G HN 0.254 nan 8.290 nan 0.000 0.517 9 S N -0.831 114.450 115.700 -0.700 0.000 2.502 9 S HA 0.231 4.702 4.470 0.001 0.000 0.215 9 S C 0.622 175.121 174.600 -0.168 0.000 1.009 9 S CA 0.154 58.178 58.200 -0.292 0.000 0.908 9 S CB -0.203 62.901 63.200 -0.160 0.000 0.801 9 S HN 0.934 nan 8.310 nan 0.000 0.505 10 F N 2.164 122.046 119.950 -0.115 0.000 2.861 10 F HA -0.200 4.328 4.527 0.001 0.000 0.230 10 F C 0.160 175.945 175.800 -0.024 0.000 1.020 10 F CA 0.193 58.106 58.000 -0.145 0.000 0.852 10 F CB -1.842 37.054 39.000 -0.174 0.000 0.724 10 F HN 0.138 nan 8.300 nan 0.000 0.843 11 D N 1.240 121.716 120.400 0.127 0.000 2.456 11 D HA 0.331 4.972 4.640 0.001 0.000 0.287 11 D C -2.435 173.998 176.300 0.221 0.000 1.186 11 D CA -1.925 52.182 54.000 0.179 0.000 0.916 11 D CB 1.196 42.091 40.800 0.158 0.000 1.029 11 D HN 0.060 nan 8.370 nan 0.000 0.498 12 P HA 0.250 nan 4.420 nan 0.000 0.289 12 P C -0.307 177.086 177.300 0.154 0.000 1.300 12 P CA -0.797 62.330 63.100 0.045 0.000 0.828 12 P CB 1.347 32.965 31.700 -0.137 0.000 1.235 13 V N 0.352 120.348 119.914 0.137 0.000 2.811 13 V HA 0.338 4.459 4.120 0.001 0.000 0.302 13 V C 0.123 176.333 176.094 0.193 0.000 1.063 13 V CA 0.692 63.177 62.300 0.307 0.000 1.088 13 V CB 0.465 32.391 31.823 0.172 0.000 0.982 13 V HN 0.945 nan 8.190 nan 0.000 0.485 14 T N 3.799 118.460 114.554 0.179 0.000 2.930 14 T HA 0.454 4.804 4.350 0.001 0.000 0.290 14 T C 0.964 175.504 174.700 -0.268 0.000 1.052 14 T CA -0.729 61.282 62.100 -0.148 0.000 1.017 14 T CB 1.381 70.051 68.868 -0.329 0.000 1.137 14 T HN 0.489 nan 8.240 nan 0.000 0.511 15 L N 0.809 121.791 121.223 -0.401 0.000 2.263 15 L HA 0.010 4.351 4.340 0.001 0.000 0.216 15 L C 2.807 179.201 176.870 -0.794 0.000 1.111 15 L CA 1.622 56.090 54.840 -0.621 0.000 0.773 15 L CB -0.962 40.564 42.059 -0.888 0.000 0.906 15 L HN 1.028 nan 8.230 nan 0.000 0.439 16 G N -1.030 107.353 108.800 -0.696 0.000 2.402 16 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 16 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 16 G C 1.207 175.885 174.900 -0.369 0.000 1.162 16 G CA 0.652 45.467 45.100 -0.475 0.000 0.777 16 G HN 0.452 nan 8.290 nan 0.000 0.539 17 H N -0.563 118.303 119.070 -0.340 0.000 2.357 17 H HA 0.003 4.560 4.556 0.001 0.000 0.301 17 H C 2.743 177.496 175.328 -0.958 0.000 1.082 17 H CA 0.828 56.529 56.048 -0.578 0.000 1.342 17 H CB 0.168 29.653 29.762 -0.461 0.000 1.389 17 H HN 0.210 nan 8.280 nan 0.000 0.511 18 V N 0.814 120.463 119.914 -0.443 0.000 2.407 18 V HA -0.247 3.874 4.120 0.001 0.000 0.248 18 V C 1.952 177.993 176.094 -0.087 0.000 1.055 18 V CA 2.086 64.256 62.300 -0.216 0.000 1.049 18 V CB -0.386 31.411 31.823 -0.044 0.000 0.662 18 V HN 0.494 nan 8.190 nan 0.000 0.455 19 D N -0.004 120.334 120.400 -0.102 0.000 2.117 19 D HA -0.174 4.467 4.640 0.001 0.000 0.197 19 D C 1.968 178.291 176.300 0.039 0.000 0.987 19 D CA 1.249 55.267 54.000 0.029 0.000 0.829 19 D CB -0.006 40.855 40.800 0.102 0.000 0.961 19 D HN 0.257 nan 8.370 nan 0.000 0.460 20 I N 0.212 120.761 120.570 -0.037 0.000 2.163 20 I HA -0.205 3.966 4.170 0.001 0.000 0.240 20 I C 2.266 178.487 176.117 0.173 0.000 1.081 20 I CA 1.053 62.385 61.300 0.053 0.000 1.353 20 I CB -1.535 36.490 38.000 0.043 0.000 1.054 20 I HN 0.189 nan 8.210 nan 0.000 0.407 21 F N 1.494 121.483 119.950 0.064 0.000 2.063 21 F HA -0.310 4.218 4.527 0.001 0.000 0.298 21 F C 2.653 178.454 175.800 0.001 0.000 1.105 21 F CA 1.324 59.325 58.000 0.002 0.000 1.215 21 F CB -0.512 38.457 39.000 -0.051 0.000 0.972 21 F HN 0.208 nan 8.300 nan 0.000 0.483 22 E N 0.127 120.456 120.200 0.215 0.000 2.077 22 E HA -0.214 4.137 4.350 0.001 0.000 0.193 22 E C 2.159 178.829 176.600 0.116 0.000 0.989 22 E CA 1.170 57.644 56.400 0.124 0.000 0.800 22 E CB -0.231 29.551 29.700 0.136 0.000 0.746 22 E HN 0.432 nan 8.360 nan 0.000 0.452 23 R N 0.394 120.973 120.500 0.131 0.000 2.090 23 R HA -0.017 4.324 4.340 0.001 0.000 0.228 23 R C 2.335 178.721 176.300 0.144 0.000 1.110 23 R CA 0.989 57.160 56.100 0.119 0.000 0.973 23 R CB -0.191 30.179 30.300 0.118 0.000 0.869 23 R HN 0.104 nan 8.270 nan 0.000 0.440 24 A N 1.215 124.147 122.820 0.187 0.000 1.898 24 A HA -0.063 4.258 4.320 0.001 0.000 0.216 24 A C 2.343 180.070 177.584 0.239 0.000 1.181 24 A CA 1.541 53.727 52.037 0.249 0.000 0.620 24 A CB -0.647 18.476 19.000 0.206 0.000 0.819 24 A HN 0.367 nan 8.150 nan 0.000 0.442 25 A N -0.195 122.710 122.820 0.142 0.000 2.019 25 A HA 0.187 4.507 4.320 0.001 0.000 0.219 25 A C 2.339 179.960 177.584 0.061 0.000 1.164 25 A CA 1.807 53.894 52.037 0.083 0.000 0.644 25 A CB -0.795 18.215 19.000 0.018 0.000 0.805 25 A HN 1.066 nan 8.150 nan 0.000 0.449 26 A N -1.650 121.203 122.820 0.056 0.000 2.121 26 A HA -0.039 4.282 4.320 0.001 0.000 0.218 26 A C 1.903 179.470 177.584 -0.030 0.000 1.154 26 A CA 1.402 53.449 52.037 0.018 0.000 0.679 26 A CB -0.108 18.906 19.000 0.023 0.000 0.795 26 A HN 0.489 nan 8.150 nan 0.000 0.458 27 Q N -2.187 117.585 119.800 -0.046 0.000 2.211 27 Q HA 0.320 4.661 4.340 0.001 0.000 0.242 27 Q C -0.753 174.938 176.000 -0.516 0.000 0.825 27 Q CA 0.176 55.816 55.803 -0.273 0.000 0.951 27 Q CB 0.525 29.040 28.738 -0.371 0.000 1.130 27 Q HN 0.589 nan 8.270 nan 0.000 0.496 28 F N 0.762 120.670 119.950 -0.070 0.000 2.523 28 F HA 0.302 4.829 4.527 0.001 0.000 0.329 28 F C 1.384 177.149 175.800 -0.057 0.000 1.061 28 F CA -0.876 57.078 58.000 -0.076 0.000 0.967 28 F CB 1.248 40.199 39.000 -0.082 0.000 1.218 28 F HN -0.238 nan 8.300 nan 0.000 0.480 29 D N 0.457 120.935 120.400 0.130 0.000 2.084 29 D HA -0.093 4.548 4.640 0.001 0.000 0.194 29 D C 0.023 176.354 176.300 0.052 0.000 0.990 29 D CA 1.588 55.622 54.000 0.057 0.000 0.826 29 D CB 0.171 40.991 40.800 0.033 0.000 0.971 29 D HN 0.579 nan 8.370 nan 0.000 0.453 30 E N -0.344 119.893 120.200 0.061 0.000 2.277 30 E HA 0.524 4.875 4.350 0.001 0.000 0.266 30 E C -1.053 175.548 176.600 0.001 0.000 0.901 30 E CA -0.681 55.727 56.400 0.014 0.000 0.782 30 E CB 3.289 32.979 29.700 -0.015 0.000 1.228 30 E HN -0.248 nan 8.360 nan 0.000 0.424 31 V N 1.901 121.790 119.914 -0.042 0.000 2.656 31 V HA 0.329 4.450 4.120 0.001 0.000 0.307 31 V C -0.709 175.317 176.094 -0.114 0.000 1.051 31 V CA -0.842 61.405 62.300 -0.088 0.000 0.893 31 V CB 1.940 33.716 31.823 -0.077 0.000 0.999 31 V HN 0.408 nan 8.190 nan 0.000 0.426 32 V N 4.970 124.826 119.914 -0.098 0.000 2.326 32 V HA 0.306 4.427 4.120 0.001 0.000 0.281 32 V C 0.014 176.045 176.094 -0.105 0.000 1.015 32 V CA -0.682 61.577 62.300 -0.068 0.000 0.823 32 V CB 1.584 33.436 31.823 0.049 0.000 1.009 32 V HN 0.625 nan 8.190 nan 0.000 0.436 33 V N 4.704 124.452 119.914 -0.277 0.000 2.446 33 V HA 0.377 4.497 4.120 0.001 0.000 0.276 33 V C 0.874 176.839 176.094 -0.214 0.000 1.030 33 V CA 0.172 62.231 62.300 -0.401 0.000 1.033 33 V CB 0.944 32.232 31.823 -0.892 0.000 0.993 33 V HN 0.948 nan 8.190 nan 0.000 0.477 34 A N 7.460 130.216 122.820 -0.106 0.000 2.256 34 A HA 0.679 5.000 4.320 0.001 0.000 0.317 34 A C -0.230 177.311 177.584 -0.070 0.000 1.318 34 A CA -0.539 51.353 52.037 -0.242 0.000 0.894 34 A CB 0.178 18.829 19.000 -0.581 0.000 1.165 34 A HN 0.790 nan 8.150 nan 0.000 0.525 35 I N 4.114 124.626 120.570 -0.097 0.000 2.308 35 I HA 0.129 4.300 4.170 0.001 0.000 0.293 35 I C -0.459 175.572 176.117 -0.142 0.000 1.078 35 I CA -0.060 61.254 61.300 0.024 0.000 1.292 35 I CB 0.540 38.557 38.000 0.029 0.000 1.423 35 I HN 0.515 nan 8.210 nan 0.000 0.493 36 L N 6.996 128.135 121.223 -0.140 0.000 2.331 36 L HA 0.240 4.581 4.340 0.001 0.000 0.278 36 L C 0.055 176.837 176.870 -0.147 0.000 1.106 36 L CA -0.558 54.167 54.840 -0.191 0.000 0.824 36 L CB 1.267 43.229 42.059 -0.161 0.000 1.142 36 L HN 0.305 nan 8.230 nan 0.000 0.443 37 V N 3.539 123.344 119.914 -0.181 0.000 2.479 37 V HA 0.033 4.154 4.120 0.001 0.000 0.281 37 V C 0.395 176.461 176.094 -0.045 0.000 1.031 37 V CA -0.195 62.042 62.300 -0.105 0.000 1.038 37 V CB 0.564 32.323 31.823 -0.106 0.000 0.981 37 V HN 0.660 nan 8.190 nan 0.000 0.478 38 N N 7.441 126.126 118.700 -0.024 0.000 2.501 38 N HA 0.332 5.073 4.740 0.001 0.000 0.245 38 N C -1.472 174.043 175.510 0.009 0.000 0.974 38 N CA -1.658 51.388 53.050 -0.006 0.000 0.941 38 N CB 2.413 40.894 38.487 -0.009 0.000 1.122 38 N HN 0.348 nan 8.380 nan 0.000 0.507 39 P HA 0.007 nan 4.420 nan 0.000 0.223 39 P C 0.827 178.137 177.300 0.017 0.000 1.151 39 P CA 0.536 63.651 63.100 0.025 0.000 0.787 39 P CB 0.481 32.202 31.700 0.034 0.000 0.788 40 A N 0.378 123.206 122.820 0.014 0.000 1.874 40 A HA -0.047 4.274 4.320 0.001 0.000 0.214 40 A C 1.582 179.170 177.584 0.007 0.000 1.189 40 A CA 0.740 52.783 52.037 0.010 0.000 0.615 40 A CB -0.683 18.323 19.000 0.010 0.000 0.830 40 A HN 0.104 nan 8.150 nan 0.000 0.443 41 K N 1.292 121.695 120.400 0.006 0.000 2.263 41 K HA 0.269 4.590 4.320 0.001 0.000 0.282 41 K C -0.487 176.116 176.600 0.006 0.000 1.089 41 K CA -0.121 56.169 56.287 0.004 0.000 0.907 41 K CB 0.347 32.848 32.500 0.001 0.000 1.148 41 K HN 0.248 nan 8.250 nan 0.000 0.470 42 T N 2.121 116.678 114.554 0.004 0.000 2.919 42 T HA 0.413 4.764 4.350 0.001 0.000 0.302 42 T C 0.188 174.890 174.700 0.003 0.000 1.031 42 T CA -0.140 61.963 62.100 0.004 0.000 1.127 42 T CB 0.678 69.545 68.868 -0.001 0.000 0.952 42 T HN 0.772 nan 8.240 nan 0.000 0.540 43 G N 2.566 111.371 108.800 0.008 0.000 3.022 43 G HA2 0.474 4.435 3.960 0.001 0.000 0.284 43 G HA3 0.474 4.435 3.960 0.001 0.000 0.284 43 G C 0.593 175.486 174.900 -0.011 0.000 1.375 43 G CA -0.519 44.589 45.100 0.014 0.000 0.902 43 G HN 0.759 nan 8.290 nan 0.000 0.538 44 M N -1.155 118.436 119.600 -0.015 0.000 2.156 44 M HA 0.297 4.778 4.480 0.001 0.000 0.264 44 M C -0.161 175.925 176.300 -0.356 0.000 1.067 44 M CA 1.216 56.394 55.300 -0.202 0.000 1.131 44 M CB 0.004 32.467 32.600 -0.229 0.000 1.368 44 M HN 0.311 nan 8.290 nan 0.000 0.416 45 F N 0.550 120.512 119.950 0.020 0.000 2.523 45 F HA 0.292 4.820 4.527 0.001 0.000 0.329 45 F C 0.038 175.849 175.800 0.018 0.000 1.061 45 F CA -1.524 56.488 58.000 0.021 0.000 0.967 45 F CB 0.677 39.694 39.000 0.028 0.000 1.218 45 F HN 0.121 nan 8.300 nan 0.000 0.480 46 D N 0.163 120.694 120.400 0.219 0.000 2.277 46 D HA 0.249 4.889 4.640 0.001 0.000 0.250 46 D C 0.995 177.364 176.300 0.115 0.000 1.032 46 D CA -0.534 53.542 54.000 0.127 0.000 0.947 46 D CB 0.731 41.583 40.800 0.087 0.000 1.159 46 D HN 0.472 nan 8.370 nan 0.000 0.460 47 L N 0.027 121.293 121.223 0.072 0.000 2.010 47 L HA -0.271 4.070 4.340 0.001 0.000 0.219 47 L C 1.664 178.557 176.870 0.038 0.000 1.077 47 L CA 1.954 56.821 54.840 0.045 0.000 0.773 47 L CB -0.509 41.566 42.059 0.028 0.000 0.892 47 L HN 0.476 nan 8.230 nan 0.000 0.436 48 D N -0.232 120.194 120.400 0.043 0.000 2.104 48 D HA -0.199 4.442 4.640 0.001 0.000 0.194 48 D C 2.154 178.470 176.300 0.027 0.000 0.994 48 D CA 1.346 55.364 54.000 0.031 0.000 0.830 48 D CB -0.115 40.706 40.800 0.035 0.000 0.959 48 D HN 0.433 nan 8.370 nan 0.000 0.452 49 E N 0.239 120.473 120.200 0.058 0.000 2.077 49 E HA -0.121 4.230 4.350 0.001 0.000 0.193 49 E C 2.287 178.857 176.600 -0.049 0.000 0.989 49 E CA 0.594 57.020 56.400 0.042 0.000 0.800 49 E CB 0.126 29.938 29.700 0.186 0.000 0.746 49 E HN 0.202 nan 8.360 nan 0.000 0.452 50 R N 0.382 120.875 120.500 -0.011 0.000 2.088 50 R HA -0.167 4.174 4.340 0.001 0.000 0.232 50 R C 2.455 178.723 176.300 -0.052 0.000 1.136 50 R CA 1.499 57.577 56.100 -0.037 0.000 0.926 50 R CB -0.549 29.773 30.300 0.038 0.000 0.837 50 R HN 0.153 nan 8.270 nan 0.000 0.429 51 I N 0.825 121.372 120.570 -0.038 0.000 2.118 51 I HA -0.337 3.834 4.170 0.001 0.000 0.241 51 I C 2.672 178.749 176.117 -0.067 0.000 1.070 51 I CA 1.635 62.898 61.300 -0.062 0.000 1.327 51 I CB -0.451 37.522 38.000 -0.045 0.000 1.034 51 I HN 0.260 nan 8.210 nan 0.000 0.405 52 A N 0.158 122.948 122.820 -0.049 0.000 1.917 52 A HA -0.270 4.051 4.320 0.001 0.000 0.219 52 A C 2.357 179.905 177.584 -0.060 0.000 1.182 52 A CA 2.046 54.056 52.037 -0.045 0.000 0.633 52 A CB -0.653 18.330 19.000 -0.028 0.000 0.819 52 A HN 0.401 nan 8.150 nan 0.000 0.448 53 M N -0.924 118.623 119.600 -0.088 0.000 2.132 53 M HA -0.114 4.367 4.480 0.001 0.000 0.263 53 M C 2.108 178.370 176.300 -0.063 0.000 1.065 53 M CA 1.326 56.566 55.300 -0.100 0.000 1.122 53 M CB -0.372 32.118 32.600 -0.184 0.000 1.365 53 M HN 0.271 nan 8.290 nan 0.000 0.411 54 V N 0.519 120.390 119.914 -0.072 0.000 2.261 54 V HA -0.290 3.830 4.120 0.001 0.000 0.246 54 V C 2.197 178.247 176.094 -0.073 0.000 1.047 54 V CA 1.832 64.089 62.300 -0.072 0.000 1.015 54 V CB -0.788 30.920 31.823 -0.191 0.000 0.642 54 V HN 0.430 nan 8.190 nan 0.000 0.446 55 K N -0.083 120.266 120.400 -0.086 0.000 2.044 55 K HA -0.261 4.059 4.320 0.001 0.000 0.210 55 K C 2.188 178.772 176.600 -0.026 0.000 1.049 55 K CA 2.136 58.384 56.287 -0.066 0.000 0.927 55 K CB -0.249 32.216 32.500 -0.058 0.000 0.713 55 K HN 0.556 nan 8.250 nan 0.000 0.443 56 E N -0.113 120.075 120.200 -0.019 0.000 2.204 56 E HA -0.106 4.245 4.350 0.001 0.000 0.195 56 E C 1.638 178.253 176.600 0.025 0.000 0.990 56 E CA 1.100 57.499 56.400 -0.001 0.000 0.821 56 E CB 0.159 29.851 29.700 -0.013 0.000 0.750 56 E HN 0.158 nan 8.360 nan 0.000 0.477 57 S N -0.339 115.384 115.700 0.037 0.000 2.524 57 S HA -0.031 4.440 4.470 0.001 0.000 0.216 57 S C 1.344 176.063 174.600 0.199 0.000 0.987 57 S CA 0.852 59.103 58.200 0.086 0.000 0.909 57 S CB 0.480 63.724 63.200 0.073 0.000 0.781 57 S HN 0.317 nan 8.310 nan 0.000 0.521 58 T N -0.301 114.334 114.554 0.135 0.000 3.331 58 T HA 0.143 4.494 4.350 0.001 0.000 0.282 58 T C 1.216 175.940 174.700 0.041 0.000 1.010 58 T CA -0.005 62.141 62.100 0.077 0.000 0.928 58 T CB -0.099 68.725 68.868 -0.073 0.000 1.154 58 T HN 0.255 nan 8.240 nan 0.000 0.516 59 T N -0.240 114.426 114.554 0.186 0.000 2.951 59 T HA -0.138 4.213 4.350 0.001 0.000 0.268 59 T C 1.735 176.505 174.700 0.117 0.000 1.073 59 T CA 1.010 63.171 62.100 0.102 0.000 1.134 59 T CB -0.675 68.242 68.868 0.081 0.000 0.884 59 T HN 0.721 nan 8.240 nan 0.000 0.479 60 H N 1.298 120.367 119.070 -0.002 0.000 2.553 60 H HA 0.310 4.867 4.556 0.002 0.000 0.269 60 H C 0.218 175.549 175.328 0.004 0.000 1.011 60 H CA -0.462 55.588 56.048 0.003 0.000 1.150 60 H CB -0.777 28.991 29.762 0.012 0.000 1.339 60 H HN 0.366 nan 8.280 nan 0.000 0.604 61 L N 3.028 124.093 121.223 -0.264 0.000 2.356 61 L HA 0.257 4.598 4.340 0.001 0.000 0.264 61 L C -1.627 175.167 176.870 -0.126 0.000 1.029 61 L CA -1.809 52.889 54.840 -0.238 0.000 0.897 61 L CB 2.012 43.879 42.059 -0.320 0.000 1.256 61 L HN -0.070 nan 8.230 nan 0.000 0.444 62 P HA -0.114 nan 4.420 nan 0.000 0.217 62 P C 0.828 178.094 177.300 -0.057 0.000 1.151 62 P CA 1.148 64.216 63.100 -0.053 0.000 0.828 62 P CB 0.082 31.763 31.700 -0.031 0.000 0.788 63 N N 0.183 118.850 118.700 -0.053 0.000 2.550 63 N HA -0.066 4.675 4.740 0.001 0.000 0.186 63 N C 0.694 176.165 175.510 -0.065 0.000 1.110 63 N CA 0.157 53.181 53.050 -0.044 0.000 0.912 63 N CB -0.949 37.525 38.487 -0.022 0.000 0.968 63 N HN 0.252 nan 8.380 nan 0.000 0.448 64 L N 1.337 122.501 121.223 -0.098 0.000 2.312 64 L HA 0.353 4.694 4.340 0.001 0.000 0.281 64 L C -0.013 176.769 176.870 -0.148 0.000 1.070 64 L CA -0.811 53.942 54.840 -0.146 0.000 0.805 64 L CB 0.821 42.757 42.059 -0.205 0.000 1.174 64 L HN 0.191 nan 8.230 nan 0.000 0.434 65 R N 3.599 124.004 120.500 -0.157 0.000 2.771 65 R HA 0.769 5.110 4.340 0.001 0.000 0.274 65 R C -1.983 174.212 176.300 -0.174 0.000 0.987 65 R CA -0.926 55.091 56.100 -0.138 0.000 0.908 65 R CB 1.684 31.934 30.300 -0.084 0.000 1.213 65 R HN 0.391 nan 8.270 nan 0.000 0.468 66 V N 1.165 120.986 119.914 -0.156 0.000 2.581 66 V HA 0.516 4.637 4.120 0.001 0.000 0.303 66 V C -0.423 175.622 176.094 -0.081 0.000 1.041 66 V CA -0.667 61.529 62.300 -0.173 0.000 0.907 66 V CB 1.538 33.234 31.823 -0.212 0.000 0.994 66 V HN 0.816 nan 8.190 nan 0.000 0.442 67 Q N 1.454 121.221 119.800 -0.056 0.000 2.426 67 Q HA 0.545 4.885 4.340 0.001 0.000 0.278 67 Q C -1.874 174.116 176.000 -0.017 0.000 1.007 67 Q CA -0.487 55.338 55.803 0.036 0.000 0.850 67 Q CB 2.902 31.751 28.738 0.184 0.000 1.427 67 Q HN 0.632 nan 8.270 nan 0.000 0.391 68 V N 2.354 122.272 119.914 0.005 0.000 2.498 68 V HA 0.821 4.942 4.120 0.001 0.000 0.279 68 V C -0.059 175.935 176.094 -0.167 0.000 1.048 68 V CA 0.481 62.718 62.300 -0.105 0.000 0.967 68 V CB 0.954 32.741 31.823 -0.061 0.000 0.988 68 V HN 0.774 nan 8.190 nan 0.000 0.473 69 G N 4.515 113.034 108.800 -0.468 0.000 2.410 69 G HA2 0.656 4.617 3.960 0.001 0.000 0.330 69 G HA3 0.656 4.617 3.960 0.001 0.000 0.330 69 G C -1.370 173.263 174.900 -0.445 0.000 1.142 69 G CA -0.404 44.338 45.100 -0.596 0.000 0.902 69 G HN 0.905 nan 8.290 nan 0.000 0.491 70 H N -1.280 117.793 119.070 0.004 0.000 2.961 70 H HA 0.599 5.155 4.556 0.001 0.000 0.371 70 H C 0.664 176.021 175.328 0.048 0.000 1.190 70 H CA 0.427 56.491 56.048 0.026 0.000 1.138 70 H CB 2.004 31.798 29.762 0.053 0.000 1.816 70 H HN 1.236 nan 8.280 nan 0.000 0.551 71 G N 0.619 109.512 108.800 0.156 0.000 2.539 71 G HA2 -0.290 3.671 3.960 0.001 0.000 0.256 71 G HA3 -0.290 3.671 3.960 0.001 0.000 0.256 71 G C -0.670 174.274 174.900 0.074 0.000 1.233 71 G CA -0.355 44.808 45.100 0.105 0.000 0.936 71 G HN 0.616 nan 8.290 nan 0.000 0.571 72 L N 0.986 122.254 121.223 0.075 0.000 2.410 72 L HA 0.171 4.511 4.340 0.001 0.000 0.273 72 L C 2.233 179.154 176.870 0.084 0.000 1.144 72 L CA -0.338 54.539 54.840 0.060 0.000 0.863 72 L CB 1.177 43.268 42.059 0.053 0.000 1.140 72 L HN 0.506 nan 8.230 nan 0.000 0.463 73 V N 4.521 124.469 119.914 0.055 0.000 2.277 73 V HA -0.323 3.798 4.120 0.001 0.000 0.253 73 V C 2.206 178.374 176.094 0.124 0.000 1.067 73 V CA 2.342 64.688 62.300 0.075 0.000 1.047 73 V CB -0.571 31.269 31.823 0.027 0.000 0.649 73 V HN 0.861 nan 8.190 nan 0.000 0.447 74 V N -1.584 118.375 119.914 0.075 0.000 2.407 74 V HA -0.245 3.876 4.120 0.001 0.000 0.248 74 V C 2.101 178.236 176.094 0.068 0.000 1.055 74 V CA 2.402 64.739 62.300 0.061 0.000 1.049 74 V CB -0.949 30.892 31.823 0.031 0.000 0.662 74 V HN 0.449 nan 8.190 nan 0.000 0.455 75 D N 0.008 120.457 120.400 0.081 0.000 2.117 75 D HA -0.120 4.521 4.640 0.001 0.000 0.197 75 D C 1.789 178.142 176.300 0.089 0.000 0.987 75 D CA 1.630 55.672 54.000 0.070 0.000 0.829 75 D CB -0.390 40.454 40.800 0.075 0.000 0.961 75 D HN 0.564 nan 8.370 nan 0.000 0.460 76 F N 1.064 121.018 119.950 0.007 0.000 2.134 76 F HA -0.203 4.325 4.527 0.001 0.000 0.299 76 F C 2.129 177.925 175.800 -0.008 0.000 1.097 76 F CA 1.009 59.011 58.000 0.005 0.000 1.264 76 F CB -0.091 38.912 39.000 0.005 0.000 1.001 76 F HN -0.204 nan 8.300 nan 0.000 0.479 77 V N 0.493 120.473 119.914 0.110 0.000 2.379 77 V HA -0.232 3.889 4.120 0.001 0.000 0.245 77 V C 2.476 178.519 176.094 -0.085 0.000 1.044 77 V CA 1.984 64.298 62.300 0.023 0.000 1.036 77 V CB -0.612 31.252 31.823 0.067 0.000 0.664 77 V HN 0.239 nan 8.190 nan 0.000 0.453 78 R N 0.599 121.065 120.500 -0.057 0.000 2.092 78 R HA -0.125 4.216 4.340 0.001 0.000 0.231 78 R C 2.577 178.812 176.300 -0.109 0.000 1.119 78 R CA 1.579 57.641 56.100 -0.063 0.000 0.970 78 R CB -0.429 29.852 30.300 -0.033 0.000 0.864 78 R HN 0.671 nan 8.270 nan 0.000 0.440 79 S N -0.384 115.218 115.700 -0.163 0.000 2.447 79 S HA -0.110 4.360 4.470 0.001 0.000 0.233 79 S C 1.792 176.232 174.600 -0.267 0.000 1.006 79 S CA 0.861 58.938 58.200 -0.204 0.000 0.957 79 S CB -0.243 62.822 63.200 -0.226 0.000 0.773 79 S HN 0.360 nan 8.310 nan 0.000 0.507 80 C N 1.701 120.803 119.300 -0.330 0.000 2.573 80 C HA 0.545 5.006 4.460 0.001 0.000 0.273 80 C C 1.929 176.831 174.990 -0.147 0.000 1.346 80 C CA -0.399 58.460 59.018 -0.265 0.000 1.702 80 C CB -1.696 25.872 27.740 -0.288 0.000 1.751 80 C HN 0.839 nan 8.230 nan 0.000 0.583 81 G N 1.167 109.897 108.800 -0.117 0.000 2.283 81 G HA2 -0.282 3.678 3.960 0.001 0.000 0.280 81 G HA3 -0.282 3.678 3.960 0.001 0.000 0.280 81 G C -0.128 174.739 174.900 -0.055 0.000 1.029 81 G CA 0.487 45.544 45.100 -0.072 0.000 0.840 81 G HN 0.558 nan 8.290 nan 0.000 0.505 82 M N -1.068 118.495 119.600 -0.061 0.000 2.777 82 M HA 0.620 5.101 4.480 0.001 0.000 0.307 82 M C 1.053 177.341 176.300 -0.020 0.000 1.228 82 M CA -0.027 55.249 55.300 -0.040 0.000 0.871 82 M CB 2.172 34.738 32.600 -0.058 0.000 1.721 82 M HN 0.351 nan 8.290 nan 0.000 0.487 83 T N -2.176 112.379 114.554 0.002 0.000 3.460 83 T HA 0.718 5.069 4.350 0.001 0.000 0.304 83 T C -0.517 174.210 174.700 0.045 0.000 0.991 83 T CA -0.491 61.623 62.100 0.022 0.000 0.975 83 T CB 0.031 68.921 68.868 0.037 0.000 1.196 83 T HN 0.694 nan 8.240 nan 0.000 0.490 84 A N 1.071 123.901 122.820 0.017 0.000 2.520 84 A HA 0.826 5.146 4.320 0.001 0.000 0.298 84 A C -1.099 176.463 177.584 -0.037 0.000 1.051 84 A CA -0.882 51.179 52.037 0.041 0.000 0.690 84 A CB 1.302 20.343 19.000 0.068 0.000 1.281 84 A HN 0.482 nan 8.150 nan 0.000 0.402 85 I N 1.213 121.774 120.570 -0.016 0.000 2.562 85 I HA 0.593 4.764 4.170 0.001 0.000 0.301 85 I C -0.741 175.341 176.117 -0.058 0.000 1.003 85 I CA -1.076 60.194 61.300 -0.050 0.000 1.127 85 I CB 2.160 40.128 38.000 -0.054 0.000 1.304 85 I HN 0.323 nan 8.210 nan 0.000 0.446 86 V N 5.665 125.552 119.914 -0.045 0.000 2.531 86 V HA 0.483 4.604 4.120 0.001 0.000 0.301 86 V C -0.398 175.747 176.094 0.085 0.000 1.034 86 V CA -0.723 61.585 62.300 0.013 0.000 0.865 86 V CB 1.807 33.639 31.823 0.015 0.000 0.995 86 V HN 0.612 nan 8.190 nan 0.000 0.424 87 K N 2.689 123.156 120.400 0.112 0.000 2.426 87 K HA 0.603 4.924 4.320 0.001 0.000 0.251 87 K C 0.075 176.868 176.600 0.322 0.000 0.941 87 K CA -0.615 55.811 56.287 0.232 0.000 0.808 87 K CB 2.786 35.465 32.500 0.298 0.000 1.265 87 K HN 0.808 nan 8.250 nan 0.000 0.432 88 G N 1.483 110.446 108.800 0.272 0.000 2.539 88 G HA2 0.513 4.474 3.960 0.001 0.000 0.258 88 G HA3 0.513 4.474 3.960 0.001 0.000 0.258 88 G C -0.566 174.479 174.900 0.243 0.000 1.202 88 G CA -0.512 44.731 45.100 0.238 0.000 0.851 88 G HN 0.356 nan 8.290 nan 0.000 0.556 89 L N 0.999 122.335 121.223 0.188 0.000 2.409 89 L HA 0.424 4.765 4.340 0.001 0.000 0.272 89 L C 1.060 177.980 176.870 0.083 0.000 0.980 89 L CA -0.771 54.143 54.840 0.123 0.000 0.826 89 L CB 2.744 44.850 42.059 0.079 0.000 1.268 89 L HN 0.626 nan 8.230 nan 0.000 0.407 90 R N 0.155 120.694 120.500 0.065 0.000 2.128 90 R HA 0.116 4.457 4.340 0.001 0.000 0.211 90 R C 0.327 176.652 176.300 0.041 0.000 1.067 90 R CA 0.931 57.060 56.100 0.049 0.000 1.010 90 R CB 0.463 30.788 30.300 0.042 0.000 0.922 90 R HN 0.773 nan 8.270 nan 0.000 0.457 91 T N -5.470 109.110 114.554 0.043 0.000 2.841 91 T HA 0.379 4.730 4.350 0.001 0.000 0.296 91 T C 1.061 175.793 174.700 0.053 0.000 1.166 91 T CA -0.479 61.643 62.100 0.036 0.000 1.007 91 T CB 1.595 70.483 68.868 0.033 0.000 1.253 91 T HN 0.039 nan 8.240 nan 0.000 0.511 92 G N 0.392 109.220 108.800 0.046 0.000 2.450 92 G HA2 -0.136 3.825 3.960 0.001 0.000 0.220 92 G HA3 -0.136 3.825 3.960 0.001 0.000 0.220 92 G C 1.251 176.227 174.900 0.127 0.000 1.130 92 G CA 1.495 46.647 45.100 0.085 0.000 0.760 92 G HN 0.801 nan 8.290 nan 0.000 0.557 93 T N 1.082 115.681 114.554 0.075 0.000 2.708 93 T HA -0.095 4.256 4.350 0.001 0.000 0.266 93 T C 2.030 176.774 174.700 0.074 0.000 1.037 93 T CA 1.441 63.575 62.100 0.058 0.000 1.146 93 T CB -0.291 68.588 68.868 0.018 0.000 0.865 93 T HN 0.212 nan 8.240 nan 0.000 0.435 94 D N 0.610 121.053 120.400 0.073 0.000 2.104 94 D HA -0.087 4.553 4.640 0.001 0.000 0.194 94 D C 1.761 178.108 176.300 0.078 0.000 0.994 94 D CA 0.888 54.945 54.000 0.094 0.000 0.830 94 D CB -0.525 40.323 40.800 0.080 0.000 0.959 94 D HN 0.342 nan 8.370 nan 0.000 0.452 95 F N 1.910 121.798 119.950 -0.103 0.000 2.095 95 F HA -0.181 4.347 4.527 0.001 0.000 0.298 95 F C 2.220 177.940 175.800 -0.132 0.000 1.104 95 F CA 1.594 59.455 58.000 -0.231 0.000 1.232 95 F CB -0.234 38.626 39.000 -0.232 0.000 0.987 95 F HN -0.099 nan 8.300 nan 0.000 0.475 96 E N -1.346 118.788 120.200 -0.110 0.000 2.160 96 E HA -0.292 4.059 4.350 0.001 0.000 0.195 96 E C 1.934 178.444 176.600 -0.149 0.000 0.991 96 E CA 1.692 57.995 56.400 -0.162 0.000 0.810 96 E CB -0.448 29.261 29.700 0.016 0.000 0.742 96 E HN 0.663 nan 8.360 nan 0.000 0.466 97 Y N 1.358 121.546 120.300 -0.187 0.000 2.231 97 Y HA -0.080 4.471 4.550 0.001 0.000 0.294 97 Y C 2.028 177.839 175.900 -0.147 0.000 1.120 97 Y CA 1.059 59.079 58.100 -0.133 0.000 1.141 97 Y CB 0.238 38.654 38.460 -0.074 0.000 1.022 97 Y HN -0.132 nan 8.280 nan 0.000 0.523 98 E N 0.740 120.819 120.200 -0.203 0.000 2.153 98 E HA -0.224 4.127 4.350 0.001 0.000 0.194 98 E C 2.253 178.713 176.600 -0.233 0.000 0.988 98 E CA 1.173 57.450 56.400 -0.205 0.000 0.811 98 E CB -0.683 28.980 29.700 -0.062 0.000 0.746 98 E HN 0.595 nan 8.360 nan 0.000 0.466 99 L N 1.231 122.149 121.223 -0.507 0.000 2.013 99 L HA -0.288 4.052 4.340 0.001 0.000 0.212 99 L C 2.753 179.480 176.870 -0.239 0.000 1.073 99 L CA 2.027 56.577 54.840 -0.484 0.000 0.753 99 L CB -0.301 41.261 42.059 -0.827 0.000 0.890 99 L HN 0.125 nan 8.230 nan 0.000 0.432 100 Q N -0.421 119.228 119.800 -0.253 0.000 2.045 100 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 100 Q C 2.181 178.086 176.000 -0.158 0.000 0.991 100 Q CA 2.729 58.420 55.803 -0.187 0.000 0.851 100 Q CB -0.238 28.380 28.738 -0.200 0.000 0.911 100 Q HN 0.644 nan 8.270 nan 0.000 0.418 101 M N -0.218 119.259 119.600 -0.204 0.000 2.175 101 M HA -0.087 4.394 4.480 0.001 0.000 0.264 101 M C 2.356 178.617 176.300 -0.066 0.000 1.063 101 M CA 1.321 56.533 55.300 -0.147 0.000 1.119 101 M CB -0.325 32.155 32.600 -0.199 0.000 1.377 101 M HN 0.311 nan 8.290 nan 0.000 0.415 102 A N 0.444 123.246 122.820 -0.029 0.000 1.898 102 A HA -0.175 4.146 4.320 0.001 0.000 0.216 102 A C 2.064 179.640 177.584 -0.012 0.000 1.181 102 A CA 1.450 53.488 52.037 0.003 0.000 0.620 102 A CB -0.640 18.419 19.000 0.097 0.000 0.819 102 A HN 0.560 nan 8.150 nan 0.000 0.442 103 Q N -1.747 118.040 119.800 -0.022 0.000 2.167 103 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 103 Q C 2.057 178.065 176.000 0.013 0.000 0.970 103 Q CA 1.539 57.337 55.803 -0.009 0.000 0.855 103 Q CB -0.239 28.482 28.738 -0.028 0.000 0.911 103 Q HN 0.684 nan 8.270 nan 0.000 0.438 104 M N 1.004 120.599 119.600 -0.009 0.000 2.132 104 M HA -0.119 4.361 4.480 0.001 0.000 0.263 104 M C 1.281 177.614 176.300 0.055 0.000 1.065 104 M CA 1.541 56.853 55.300 0.020 0.000 1.122 104 M CB -0.090 32.498 32.600 -0.019 0.000 1.365 104 M HN 0.020 nan 8.290 nan 0.000 0.411 105 N N 0.205 118.915 118.700 0.017 0.000 2.166 105 N HA -0.141 4.600 4.740 0.001 0.000 0.186 105 N C 1.655 177.175 175.510 0.016 0.000 1.019 105 N CA 0.948 54.006 53.050 0.013 0.000 0.856 105 N CB -0.321 38.162 38.487 -0.007 0.000 0.993 105 N HN 0.358 nan 8.380 nan 0.000 0.426 106 K N 0.433 120.844 120.400 0.019 0.000 2.057 106 K HA -0.135 4.186 4.320 0.001 0.000 0.206 106 K C 1.905 178.523 176.600 0.030 0.000 1.050 106 K CA 0.932 57.229 56.287 0.016 0.000 0.935 106 K CB -0.512 31.998 32.500 0.017 0.000 0.715 106 K HN 0.360 nan 8.250 nan 0.000 0.439 107 H N 1.557 120.617 119.070 -0.016 0.000 2.267 107 H HA -0.087 4.470 4.556 0.001 0.000 0.297 107 H C 1.962 177.285 175.328 -0.009 0.000 1.080 107 H CA 2.518 58.559 56.048 -0.012 0.000 1.278 107 H CB -0.268 29.486 29.762 -0.014 0.000 1.365 107 H HN 0.256 nan 8.280 nan 0.000 0.489 108 I N -2.732 117.826 120.570 -0.020 0.000 2.928 108 I HA 0.208 4.379 4.170 0.001 0.000 0.266 108 I C 1.664 177.734 176.117 -0.077 0.000 1.234 108 I CA 1.334 62.590 61.300 -0.073 0.000 1.483 108 I CB 0.136 38.159 38.000 0.039 0.000 1.097 108 I HN 0.355 nan 8.210 nan 0.000 0.455 109 A N 0.421 123.209 122.820 -0.054 0.000 2.733 109 A HA 0.523 4.844 4.320 0.001 0.000 0.232 109 A C 1.568 179.134 177.584 -0.029 0.000 1.251 109 A CA 0.422 52.438 52.037 -0.035 0.000 1.015 109 A CB -0.046 18.947 19.000 -0.011 0.000 1.291 109 A HN 0.696 nan 8.150 nan 0.000 0.595 110 G N -0.448 108.333 108.800 -0.031 0.000 2.168 110 G HA2 -0.200 3.761 3.960 0.001 0.000 0.263 110 G HA3 -0.200 3.761 3.960 0.001 0.000 0.263 110 G C 0.269 175.166 174.900 -0.004 0.000 0.977 110 G CA 0.374 45.464 45.100 -0.018 0.000 0.659 110 G HN 1.087 nan 8.290 nan 0.000 0.533 111 V N 1.260 121.171 119.914 -0.005 0.000 2.455 111 V HA 0.416 4.537 4.120 0.001 0.000 0.273 111 V C 0.579 176.665 176.094 -0.013 0.000 1.045 111 V CA -0.404 61.897 62.300 0.001 0.000 0.976 111 V CB 1.532 33.357 31.823 0.003 0.000 0.993 111 V HN 0.341 nan 8.190 nan 0.000 0.475 112 D N 2.909 123.305 120.400 -0.007 0.000 2.340 112 D HA 0.493 5.133 4.640 0.001 0.000 0.251 112 D C -0.271 175.956 176.300 -0.121 0.000 1.080 112 D CA -0.114 53.842 54.000 -0.075 0.000 0.971 112 D CB 1.874 42.632 40.800 -0.070 0.000 1.137 112 D HN 0.566 nan 8.370 nan 0.000 0.475 113 T N 1.464 115.838 114.554 -0.300 0.000 2.848 113 T HA 0.472 4.823 4.350 0.001 0.000 0.285 113 T C -0.735 173.574 174.700 -0.651 0.000 0.995 113 T CA -0.442 61.417 62.100 -0.401 0.000 0.970 113 T CB 0.465 69.042 68.868 -0.484 0.000 0.976 113 T HN 0.107 nan 8.240 nan 0.000 0.441 114 F N 2.082 121.801 119.950 -0.384 0.000 2.480 114 F HA 0.717 5.245 4.527 0.001 0.000 0.329 114 F C -0.485 175.124 175.800 -0.317 0.000 1.091 114 F CA -1.162 56.709 58.000 -0.215 0.000 0.972 114 F CB 1.278 40.306 39.000 0.048 0.000 1.150 114 F HN 0.434 nan 8.300 nan 0.000 0.467 115 F N 1.965 122.083 119.950 0.280 0.000 2.495 115 F HA 0.667 5.195 4.527 0.001 0.000 0.327 115 F C -0.263 175.658 175.800 0.202 0.000 1.103 115 F CA -1.292 56.840 58.000 0.219 0.000 0.949 115 F CB 1.846 40.971 39.000 0.208 0.000 1.142 115 F HN 0.240 nan 8.300 nan 0.000 0.457 116 V N 0.464 120.598 119.914 0.366 0.000 2.628 116 V HA 0.927 5.047 4.120 0.001 0.000 0.306 116 V C -0.124 176.090 176.094 0.199 0.000 1.045 116 V CA -1.226 61.223 62.300 0.248 0.000 0.905 116 V CB 1.098 33.042 31.823 0.202 0.000 0.997 116 V HN 0.960 nan 8.190 nan 0.000 0.436 117 A N 2.959 125.864 122.820 0.141 0.000 2.450 117 A HA 0.520 4.841 4.320 0.001 0.000 0.255 117 A C 0.738 178.376 177.584 0.090 0.000 1.096 117 A CA 0.593 52.688 52.037 0.097 0.000 0.778 117 A CB 0.132 19.167 19.000 0.060 0.000 1.031 117 A HN 1.443 nan 8.150 nan 0.000 0.494 118 T N 1.554 116.156 114.554 0.081 0.000 2.906 118 T HA 0.302 4.653 4.350 0.001 0.000 0.329 118 T C 0.652 175.387 174.700 0.059 0.000 1.091 118 T CA 0.412 62.555 62.100 0.072 0.000 1.127 118 T CB -0.072 68.829 68.868 0.055 0.000 1.035 118 T HN 1.472 nan 8.240 nan 0.000 0.547 119 A N 5.917 128.778 122.820 0.068 0.000 2.401 119 A HA 0.485 4.806 4.320 0.001 0.000 0.259 119 A C -1.117 176.437 177.584 -0.051 0.000 1.103 119 A CA -1.391 50.654 52.037 0.013 0.000 0.789 119 A CB 0.062 19.076 19.000 0.023 0.000 1.035 119 A HN 0.731 nan 8.150 nan 0.000 0.491 120 P HA -0.206 nan 4.420 nan 0.000 0.216 120 P C 1.590 178.841 177.300 -0.081 0.000 1.154 120 P CA 1.447 64.520 63.100 -0.046 0.000 0.865 120 P CB 0.053 31.727 31.700 -0.043 0.000 0.789 121 R N -1.735 118.618 120.500 -0.244 0.000 2.133 121 R HA -0.176 4.165 4.340 0.001 0.000 0.247 121 R C 1.358 177.419 176.300 -0.398 0.000 1.151 121 R CA 1.649 57.496 56.100 -0.422 0.000 0.971 121 R CB -0.483 29.210 30.300 -1.013 0.000 0.866 121 R HN 0.366 nan 8.270 nan 0.000 0.447 122 Y N -1.253 118.982 120.300 -0.108 0.000 2.612 122 Y HA 0.116 4.667 4.550 0.001 0.000 0.250 122 Y C 1.858 177.564 175.900 -0.323 0.000 1.175 122 Y CA -0.235 57.675 58.100 -0.317 0.000 1.205 122 Y CB 0.681 38.991 38.460 -0.250 0.000 1.201 122 Y HN 0.091 nan 8.280 nan 0.000 0.532 123 S N 0.573 116.260 115.700 -0.022 0.000 2.419 123 S HA -0.255 4.216 4.470 0.001 0.000 0.235 123 S C 1.349 175.983 174.600 0.057 0.000 1.019 123 S CA 1.437 59.662 58.200 0.042 0.000 0.982 123 S CB -1.069 62.191 63.200 0.100 0.000 0.789 123 S HN 0.619 nan 8.310 nan 0.000 0.490 124 F N 0.639 120.611 119.950 0.036 0.000 2.727 124 F HA 0.597 5.125 4.527 0.001 0.000 0.302 124 F C 0.003 175.815 175.800 0.020 0.000 1.097 124 F CA -0.996 57.017 58.000 0.021 0.000 1.330 124 F CB -0.257 38.752 39.000 0.016 0.000 1.084 124 F HN -0.103 nan 8.300 nan 0.000 0.578 125 V N 2.470 122.091 119.914 -0.488 0.000 2.461 125 V HA 0.483 4.604 4.120 0.001 0.000 0.275 125 V C 0.154 176.119 176.094 -0.216 0.000 1.047 125 V CA -0.106 61.954 62.300 -0.400 0.000 0.955 125 V CB 0.610 32.157 31.823 -0.460 0.000 0.988 125 V HN 0.511 nan 8.190 nan 0.000 0.471 126 S N 2.552 118.170 115.700 -0.137 0.000 2.556 126 S HA 0.410 4.881 4.470 0.001 0.000 0.271 126 S C 0.571 175.136 174.600 -0.058 0.000 1.135 126 S CA -0.175 57.962 58.200 -0.104 0.000 0.858 126 S CB 1.953 65.128 63.200 -0.041 0.000 1.114 126 S HN 0.411 nan 8.310 nan 0.000 0.468 127 S N 1.898 117.584 115.700 -0.022 0.000 2.353 127 S HA -0.140 4.331 4.470 0.001 0.000 0.222 127 S C 2.272 176.899 174.600 0.045 0.000 1.035 127 S CA 2.018 60.243 58.200 0.043 0.000 1.025 127 S CB -0.835 62.430 63.200 0.108 0.000 0.902 127 S HN 1.039 nan 8.310 nan 0.000 0.440 128 S N 2.039 117.758 115.700 0.032 0.000 2.359 128 S HA -0.098 4.372 4.470 0.001 0.000 0.224 128 S C 1.863 176.481 174.600 0.030 0.000 1.035 128 S CA 1.227 59.445 58.200 0.029 0.000 1.018 128 S CB -0.787 62.422 63.200 0.015 0.000 0.876 128 S HN 0.301 nan 8.310 nan 0.000 0.448 129 L N 2.264 123.504 121.223 0.028 0.000 2.046 129 L HA 0.151 4.492 4.340 0.001 0.000 0.208 129 L C 2.749 179.650 176.870 0.051 0.000 1.077 129 L CA 1.677 56.542 54.840 0.041 0.000 0.747 129 L CB -1.301 40.791 42.059 0.056 0.000 0.896 129 L HN 0.376 nan 8.230 nan 0.000 0.432 130 A N -0.692 122.154 122.820 0.044 0.000 1.908 130 A HA -0.256 4.065 4.320 0.001 0.000 0.218 130 A C 2.308 179.928 177.584 0.059 0.000 1.181 130 A CA 2.017 54.084 52.037 0.051 0.000 0.627 130 A CB -0.503 18.514 19.000 0.029 0.000 0.818 130 A HN 0.499 nan 8.150 nan 0.000 0.445 131 K N -0.387 120.050 120.400 0.061 0.000 1.977 131 K HA -0.213 4.108 4.320 0.001 0.000 0.218 131 K C 2.007 178.631 176.600 0.041 0.000 1.051 131 K CA 1.907 58.231 56.287 0.061 0.000 0.953 131 K CB -0.352 32.184 32.500 0.060 0.000 0.727 131 K HN 0.617 nan 8.250 nan 0.000 0.445 132 E N 0.398 120.617 120.200 0.032 0.000 2.108 132 E HA -0.245 4.106 4.350 0.001 0.000 0.203 132 E C 2.034 178.651 176.600 0.028 0.000 1.022 132 E CA 1.856 58.271 56.400 0.024 0.000 0.823 132 E CB -0.268 29.445 29.700 0.022 0.000 0.744 132 E HN 0.066 nan 8.360 nan 0.000 0.456 133 V N 1.078 121.015 119.914 0.038 0.000 2.332 133 V HA -0.304 3.817 4.120 0.001 0.000 0.248 133 V C 2.276 178.393 176.094 0.038 0.000 1.055 133 V CA 1.935 64.260 62.300 0.041 0.000 1.038 133 V CB -0.766 31.091 31.823 0.057 0.000 0.651 133 V HN 0.384 nan 8.190 nan 0.000 0.450 134 A N -0.688 122.157 122.820 0.043 0.000 1.930 134 A HA -0.162 4.159 4.320 0.001 0.000 0.217 134 A C 2.236 179.837 177.584 0.029 0.000 1.175 134 A CA 1.711 53.773 52.037 0.042 0.000 0.627 134 A CB -0.423 18.611 19.000 0.056 0.000 0.815 134 A HN 0.405 nan 8.150 nan 0.000 0.443 135 M N -0.571 119.042 119.600 0.022 0.000 2.106 135 M HA -0.111 4.370 4.480 0.001 0.000 0.259 135 M C 1.715 178.021 176.300 0.009 0.000 1.068 135 M CA 1.451 56.757 55.300 0.009 0.000 1.100 135 M CB -1.058 31.544 32.600 0.004 0.000 1.351 135 M HN 0.362 nan 8.290 nan 0.000 0.404 136 L N -0.979 120.252 121.223 0.013 0.000 2.611 136 L HA 0.154 4.495 4.340 0.001 0.000 0.229 136 L C 1.311 178.189 176.870 0.013 0.000 1.137 136 L CA 0.282 55.129 54.840 0.011 0.000 0.901 136 L CB -0.176 41.890 42.059 0.011 0.000 1.098 136 L HN 0.619 nan 8.230 nan 0.000 0.456 137 G N -0.675 108.136 108.800 0.017 0.000 2.179 137 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 137 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 137 G C 0.586 175.500 174.900 0.022 0.000 0.990 137 G CA -0.316 44.795 45.100 0.018 0.000 0.646 137 G HN 0.484 nan 8.290 nan 0.000 0.517 138 G N -0.248 108.568 108.800 0.027 0.000 2.569 138 G HA2 0.423 4.384 3.960 0.001 0.000 0.249 138 G HA3 0.423 4.384 3.960 0.001 0.000 0.249 138 G C -0.430 174.493 174.900 0.039 0.000 1.216 138 G CA 0.420 45.539 45.100 0.032 0.000 0.845 138 G HN 0.216 nan 8.290 nan 0.000 0.568 139 D N 1.106 121.531 120.400 0.041 0.000 2.468 139 D HA 0.107 4.748 4.640 0.001 0.000 0.218 139 D C 1.347 177.684 176.300 0.061 0.000 1.155 139 D CA -0.558 53.469 54.000 0.046 0.000 0.924 139 D CB 0.986 41.810 40.800 0.040 0.000 1.029 139 D HN 0.137 nan 8.370 nan 0.000 0.515 140 V N 1.913 121.864 119.914 0.062 0.000 3.499 140 V HA 0.047 4.168 4.120 0.001 0.000 0.308 140 V C 1.834 177.961 176.094 0.055 0.000 1.319 140 V CA 0.556 62.899 62.300 0.070 0.000 1.194 140 V CB -0.537 31.325 31.823 0.065 0.000 1.072 140 V HN 0.424 nan 8.190 nan 0.000 0.426 141 S N 0.645 116.375 115.700 0.051 0.000 2.399 141 S HA -0.179 4.292 4.470 0.001 0.000 0.231 141 S C 1.573 176.195 174.600 0.037 0.000 1.022 141 S CA 1.572 59.795 58.200 0.039 0.000 0.983 141 S CB -0.532 62.690 63.200 0.036 0.000 0.803 141 S HN 0.729 nan 8.310 nan 0.000 0.480 142 E N 0.375 120.610 120.200 0.057 0.000 2.511 142 E HA 0.185 4.536 4.350 0.001 0.000 0.196 142 E C 0.946 177.591 176.600 0.075 0.000 1.066 142 E CA 0.268 56.712 56.400 0.073 0.000 0.871 142 E CB -0.061 29.699 29.700 0.100 0.000 0.863 142 E HN 0.621 nan 8.360 nan 0.000 0.520 143 L N 0.059 121.298 121.223 0.027 0.000 2.858 143 L HA 0.300 4.641 4.340 0.001 0.000 0.251 143 L C 0.065 176.846 176.870 -0.148 0.000 1.149 143 L CA 0.027 54.836 54.840 -0.052 0.000 0.955 143 L CB 0.438 42.470 42.059 -0.045 0.000 1.289 143 L HN -0.021 nan 8.230 nan 0.000 0.542 144 L N -0.011 121.160 121.223 -0.088 0.000 2.388 144 L HA 0.550 4.891 4.340 0.001 0.000 0.264 144 L C -2.559 174.271 176.870 -0.067 0.000 0.998 144 L CA -1.985 52.803 54.840 -0.086 0.000 0.817 144 L CB 2.221 44.259 42.059 -0.036 0.000 1.338 144 L HN -0.275 nan 8.230 nan 0.000 0.414 145 P HA 0.058 nan 4.420 nan 0.000 0.272 145 P C 0.235 177.518 177.300 -0.028 0.000 1.223 145 P CA -0.255 62.818 63.100 -0.046 0.000 0.784 145 P CB 0.927 32.607 31.700 -0.034 0.000 0.923 146 E N 3.935 124.123 120.200 -0.020 0.000 2.114 146 E HA -0.202 4.149 4.350 0.001 0.000 0.199 146 E C -0.846 175.747 176.600 -0.012 0.000 1.008 146 E CA 2.389 58.782 56.400 -0.011 0.000 0.810 146 E CB -1.955 27.740 29.700 -0.008 0.000 0.739 146 E HN 0.400 nan 8.360 nan 0.000 0.456 147 P HA -0.179 nan 4.420 nan 0.000 0.217 147 P C 1.322 178.597 177.300 -0.041 0.000 1.151 147 P CA 1.270 64.353 63.100 -0.027 0.000 0.849 147 P CB 0.017 31.697 31.700 -0.033 0.000 0.787 148 V N -0.456 119.428 119.914 -0.051 0.000 2.488 148 V HA -0.144 3.977 4.120 0.001 0.000 0.246 148 V C 2.183 178.277 176.094 0.000 0.000 1.046 148 V CA 1.596 63.855 62.300 -0.068 0.000 1.053 148 V CB -1.105 30.669 31.823 -0.081 0.000 0.679 148 V HN 0.106 nan 8.190 nan 0.000 0.458 149 N N 0.680 119.386 118.700 0.009 0.000 2.058 149 N HA -0.139 4.602 4.740 0.001 0.000 0.191 149 N C 1.966 177.501 175.510 0.041 0.000 1.037 149 N CA 1.388 54.456 53.050 0.030 0.000 0.848 149 N CB -0.396 38.104 38.487 0.021 0.000 1.021 149 N HN 0.404 nan 8.380 nan 0.000 0.422 150 R N 0.875 121.393 120.500 0.029 0.000 2.113 150 R HA -0.086 4.254 4.340 0.001 0.000 0.244 150 R C 2.152 178.485 176.300 0.055 0.000 1.142 150 R CA 1.376 57.496 56.100 0.034 0.000 0.953 150 R CB -0.225 30.088 30.300 0.022 0.000 0.860 150 R HN 0.327 nan 8.270 nan 0.000 0.438 151 R N 0.225 120.767 120.500 0.069 0.000 2.189 151 R HA -0.028 4.313 4.340 0.001 0.000 0.218 151 R C 2.292 178.705 176.300 0.188 0.000 1.074 151 R CA 0.739 56.918 56.100 0.133 0.000 0.991 151 R CB -0.123 30.266 30.300 0.149 0.000 0.883 151 R HN 0.264 nan 8.270 nan 0.000 0.457 152 L N 0.106 121.426 121.223 0.161 0.000 2.095 152 L HA -0.056 4.284 4.340 0.001 0.000 0.204 152 L C 2.188 179.110 176.870 0.086 0.000 1.080 152 L CA 0.978 55.908 54.840 0.150 0.000 0.759 152 L CB -0.174 41.966 42.059 0.135 0.000 0.914 152 L HN 0.088 nan 8.230 nan 0.000 0.439 153 R N -0.064 120.477 120.500 0.068 0.000 2.377 153 R HA -0.138 4.203 4.340 0.001 0.000 0.207 153 R C 0.757 177.083 176.300 0.044 0.000 1.075 153 R CA 0.654 56.782 56.100 0.048 0.000 1.035 153 R CB -0.118 30.205 30.300 0.039 0.000 0.857 153 R HN 0.375 nan 8.270 nan 0.000 0.475 154 D N -0.809 119.625 120.400 0.057 0.000 2.388 154 D HA 0.000 4.641 4.640 0.001 0.000 0.208 154 D C 1.166 177.488 176.300 0.037 0.000 1.035 154 D CA 0.498 54.527 54.000 0.048 0.000 0.875 154 D CB 0.253 41.089 40.800 0.061 0.000 0.984 154 D HN -0.004 nan 8.370 nan 0.000 0.508 155 R N 0.818 121.341 120.500 0.039 0.000 2.426 155 R HA 0.138 4.479 4.340 0.001 0.000 0.263 155 R C 0.213 176.515 176.300 0.003 0.000 0.961 155 R CA -0.202 55.901 56.100 0.005 0.000 1.086 155 R CB -0.111 30.172 30.300 -0.029 0.000 1.186 155 R HN 0.060 nan 8.270 nan 0.000 0.537 156 L N 0.000 121.232 121.223 0.015 0.000 2.949 156 L HA 0.000 4.341 4.340 0.001 0.000 0.249 156 L CA 0.000 54.847 54.840 0.012 0.000 0.813 156 L CB 0.000 42.069 42.059 0.018 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502