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 1ugp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TENILRKSDE EIQKEITARV KALESMLIEQ GILTTSMIDR MAEIYENEVG DATA SEQUENCE PHLGAKVVVK AWTDPEFKKR LLADGTEACK ELGIGGLQGE DMMWVENTDE DATA SEQUENCE VHHVVVCTLX SXYPWPVLGL PPNWFKEPQY RSRVVREPRQ LLKEEFGFEV DATA SEQUENCE PPSKEIKVWD SSSEMRFVVL PQRPAGTDGW SEEELATLVT RESMIGVEPA DATA SEQUENCE KAV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 E N 1.909 122.114 120.200 0.009 0.000 2.414 3 E HA 0.187 4.538 4.350 0.002 0.000 0.263 3 E C -0.454 176.150 176.600 0.008 0.000 1.000 3 E CA -0.024 56.381 56.400 0.008 0.000 0.914 3 E CB 0.385 30.089 29.700 0.006 0.000 0.948 3 E HN 0.468 nan 8.360 nan 0.000 0.444 4 N N 4.614 123.318 118.700 0.008 0.000 2.571 4 N HA 0.068 4.809 4.740 0.002 0.000 0.286 4 N C 0.331 175.845 175.510 0.006 0.000 1.138 4 N CA -0.526 52.529 53.050 0.007 0.000 0.859 4 N CB 0.799 39.291 38.487 0.008 0.000 1.414 4 N HN 0.650 nan 8.380 nan 0.000 0.529 5 I N 0.865 121.438 120.570 0.005 0.000 2.850 5 I HA -0.069 4.102 4.170 0.002 0.000 0.266 5 I C 0.590 176.710 176.117 0.005 0.000 1.257 5 I CA 1.037 62.339 61.300 0.005 0.000 1.465 5 I CB -0.005 37.997 38.000 0.004 0.000 1.091 5 I HN 0.368 nan 8.210 nan 0.000 0.467 6 L N 0.367 121.593 121.223 0.005 0.000 2.446 6 L HA 0.216 4.557 4.340 0.002 0.000 0.219 6 L C 1.524 178.397 176.870 0.005 0.000 1.116 6 L CA 0.046 54.889 54.840 0.005 0.000 0.844 6 L CB -0.395 41.666 42.059 0.005 0.000 0.970 6 L HN 0.175 nan 8.230 nan 0.000 0.457 7 R N 1.794 122.298 120.500 0.006 0.000 2.340 7 R HA 0.195 4.536 4.340 0.002 0.000 0.300 7 R C -0.026 176.278 176.300 0.006 0.000 1.069 7 R CA -0.298 55.806 56.100 0.007 0.000 0.984 7 R CB 0.791 31.096 30.300 0.008 0.000 1.003 7 R HN 0.037 nan 8.270 nan 0.000 0.459 8 K N 1.138 121.542 120.400 0.006 0.000 2.187 8 K HA 0.038 4.359 4.320 0.002 0.000 0.247 8 K C 0.265 176.869 176.600 0.006 0.000 1.019 8 K CA -0.072 56.219 56.287 0.006 0.000 0.893 8 K CB 0.498 33.001 32.500 0.005 0.000 1.025 8 K HN 0.712 nan 8.250 nan 0.000 0.500 9 S N 0.311 116.014 115.700 0.006 0.000 2.584 9 S HA 0.010 4.481 4.470 0.002 0.000 0.270 9 S C 0.420 175.024 174.600 0.006 0.000 1.346 9 S CA -0.584 57.620 58.200 0.006 0.000 1.018 9 S CB 0.747 63.950 63.200 0.005 0.000 0.899 9 S HN 0.471 nan 8.310 nan 0.000 0.542 10 D N 0.793 121.197 120.400 0.007 0.000 2.149 10 D HA -0.131 4.510 4.640 0.002 0.000 0.198 10 D C 1.727 178.030 176.300 0.006 0.000 0.990 10 D CA 1.564 55.568 54.000 0.008 0.000 0.839 10 D CB -0.316 40.489 40.800 0.009 0.000 0.948 10 D HN 0.880 nan 8.370 nan 0.000 0.460 11 E N 0.502 120.706 120.200 0.006 0.000 2.051 11 E HA -0.183 4.168 4.350 0.002 0.000 0.192 11 E C 1.679 178.281 176.600 0.004 0.000 0.991 11 E CA 0.872 57.275 56.400 0.005 0.000 0.799 11 E CB 0.250 29.953 29.700 0.004 0.000 0.748 11 E HN 0.072 nan 8.360 nan 0.000 0.449 12 E N 0.488 120.690 120.200 0.004 0.000 2.106 12 E HA -0.147 4.204 4.350 0.002 0.000 0.192 12 E C 2.205 178.808 176.600 0.004 0.000 0.984 12 E CA 0.694 57.097 56.400 0.004 0.000 0.806 12 E CB -0.164 29.538 29.700 0.004 0.000 0.750 12 E HN 0.451 nan 8.360 nan 0.000 0.458 13 I N 1.143 121.716 120.570 0.005 0.000 2.252 13 I HA -0.273 3.898 4.170 0.002 0.000 0.245 13 I C 2.498 178.618 176.117 0.005 0.000 1.102 13 I CA 0.967 62.271 61.300 0.005 0.000 1.385 13 I CB -0.169 37.835 38.000 0.007 0.000 1.064 13 I HN 0.034 nan 8.210 nan 0.000 0.414 14 Q N 0.671 120.474 119.800 0.005 0.000 2.124 14 Q HA -0.244 4.097 4.340 0.002 0.000 0.202 14 Q C 2.149 178.151 176.000 0.003 0.000 0.977 14 Q CA 1.435 57.240 55.803 0.004 0.000 0.850 14 Q CB -0.352 28.388 28.738 0.004 0.000 0.901 14 Q HN 0.489 nan 8.270 nan 0.000 0.429 15 K N 0.749 121.151 120.400 0.003 0.000 2.057 15 K HA -0.215 4.106 4.320 0.002 0.000 0.207 15 K C 1.927 178.529 176.600 0.003 0.000 1.049 15 K CA 1.527 57.816 56.287 0.003 0.000 0.931 15 K CB 0.076 32.577 32.500 0.003 0.000 0.714 15 K HN -0.043 nan 8.250 nan 0.000 0.440 16 E N 1.093 121.295 120.200 0.003 0.000 2.047 16 E HA -0.134 4.217 4.350 0.002 0.000 0.191 16 E C 1.832 178.434 176.600 0.003 0.000 0.987 16 E CA 1.486 57.888 56.400 0.003 0.000 0.799 16 E CB -0.196 29.507 29.700 0.004 0.000 0.752 16 E HN 0.404 nan 8.360 nan 0.000 0.449 17 I N 0.243 120.815 120.570 0.003 0.000 2.226 17 I HA -0.287 3.884 4.170 0.002 0.000 0.245 17 I C 2.197 178.315 176.117 0.002 0.000 1.100 17 I CA 1.583 62.885 61.300 0.003 0.000 1.374 17 I CB -0.517 37.485 38.000 0.003 0.000 1.057 17 I HN 0.169 nan 8.210 nan 0.000 0.413 18 T N 0.808 115.363 114.554 0.002 0.000 2.684 18 T HA -0.210 4.141 4.350 0.002 0.000 0.267 18 T C 2.037 176.738 174.700 0.002 0.000 1.036 18 T CA 1.626 63.727 62.100 0.001 0.000 1.148 18 T CB -0.329 68.539 68.868 0.001 0.000 0.863 18 T HN 0.505 nan 8.240 nan 0.000 0.436 19 A N 1.670 124.491 122.820 0.002 0.000 1.898 19 A HA -0.088 4.233 4.320 0.002 0.000 0.216 19 A C 2.391 179.977 177.584 0.003 0.000 1.181 19 A CA 1.222 53.260 52.037 0.002 0.000 0.620 19 A CB -0.435 18.567 19.000 0.003 0.000 0.819 19 A HN 0.397 nan 8.150 nan 0.000 0.442 20 R N -0.652 119.850 120.500 0.003 0.000 2.096 20 R HA -0.071 4.270 4.340 0.002 0.000 0.235 20 R C 2.003 178.305 176.300 0.003 0.000 1.127 20 R CA 1.462 57.564 56.100 0.003 0.000 0.968 20 R CB -0.551 29.751 30.300 0.004 0.000 0.861 20 R HN 0.410 nan 8.270 nan 0.000 0.440 21 V N 1.317 121.233 119.914 0.003 0.000 2.453 21 V HA -0.210 3.911 4.120 0.002 0.000 0.247 21 V C 2.347 178.443 176.094 0.003 0.000 1.048 21 V CA 1.561 63.862 62.300 0.003 0.000 1.049 21 V CB -0.389 31.434 31.823 0.001 0.000 0.672 21 V HN 0.272 nan 8.190 nan 0.000 0.457 22 K N 0.183 120.585 120.400 0.002 0.000 2.097 22 K HA -0.126 4.195 4.320 0.002 0.000 0.205 22 K C 2.184 178.786 176.600 0.003 0.000 1.050 22 K CA 1.349 57.638 56.287 0.003 0.000 0.938 22 K CB -0.271 32.231 32.500 0.002 0.000 0.718 22 K HN 0.436 nan 8.250 nan 0.000 0.442 23 A N 1.063 123.885 122.820 0.003 0.000 1.873 23 A HA -0.150 4.171 4.320 0.002 0.000 0.215 23 A C 2.011 179.597 177.584 0.004 0.000 1.186 23 A CA 1.294 53.333 52.037 0.003 0.000 0.616 23 A CB -0.634 18.368 19.000 0.003 0.000 0.823 23 A HN 0.359 nan 8.150 nan 0.000 0.442 24 L N 0.184 121.409 121.223 0.004 0.000 2.046 24 L HA -0.135 4.206 4.340 0.002 0.000 0.208 24 L C 2.264 179.137 176.870 0.005 0.000 1.077 24 L CA 2.648 57.491 54.840 0.005 0.000 0.747 24 L CB -0.653 41.409 42.059 0.005 0.000 0.896 24 L HN 0.620 nan 8.230 nan 0.000 0.432 25 E N -0.736 119.467 120.200 0.005 0.000 2.085 25 E HA -0.252 4.099 4.350 0.002 0.000 0.194 25 E C 2.191 178.794 176.600 0.005 0.000 0.994 25 E CA 1.562 57.966 56.400 0.005 0.000 0.801 25 E CB -0.141 29.562 29.700 0.005 0.000 0.743 25 E HN 0.727 nan 8.360 nan 0.000 0.453 26 S N 0.190 115.893 115.700 0.005 0.000 2.383 26 S HA -0.205 4.266 4.470 0.002 0.000 0.229 26 S C 2.066 176.669 174.600 0.005 0.000 1.030 26 S CA 1.489 59.692 58.200 0.004 0.000 1.002 26 S CB -0.363 62.839 63.200 0.004 0.000 0.829 26 S HN 0.272 nan 8.310 nan 0.000 0.467 27 M N 0.870 120.473 119.600 0.005 0.000 2.156 27 M HA 0.133 4.614 4.480 0.002 0.000 0.264 27 M C 2.187 178.490 176.300 0.006 0.000 1.067 27 M CA 1.215 56.518 55.300 0.005 0.000 1.131 27 M CB -0.536 32.067 32.600 0.005 0.000 1.368 27 M HN 0.287 nan 8.290 nan 0.000 0.416 28 L N -0.229 120.998 121.223 0.006 0.000 2.201 28 L HA -0.156 4.185 4.340 0.002 0.000 0.212 28 L C 2.286 179.161 176.870 0.008 0.000 1.105 28 L CA 0.973 55.818 54.840 0.008 0.000 0.775 28 L CB -0.601 41.464 42.059 0.009 0.000 0.913 28 L HN 0.327 nan 8.230 nan 0.000 0.440 29 I N -0.091 120.483 120.570 0.007 0.000 2.252 29 I HA -0.245 3.926 4.170 0.002 0.000 0.245 29 I C 2.375 178.495 176.117 0.006 0.000 1.102 29 I CA 1.285 62.589 61.300 0.007 0.000 1.385 29 I CB -0.159 37.845 38.000 0.006 0.000 1.064 29 I HN 0.274 nan 8.210 nan 0.000 0.414 30 E N 0.378 120.581 120.200 0.005 0.000 2.204 30 E HA -0.246 4.105 4.350 0.002 0.000 0.194 30 E C 1.996 178.600 176.600 0.005 0.000 0.989 30 E CA 0.830 57.233 56.400 0.005 0.000 0.824 30 E CB -0.044 29.659 29.700 0.004 0.000 0.756 30 E HN 0.570 nan 8.360 nan 0.000 0.477 31 Q N -0.676 119.128 119.800 0.006 0.000 2.435 31 Q HA -0.002 4.339 4.340 0.002 0.000 0.207 31 Q C 1.139 177.143 176.000 0.006 0.000 0.956 31 Q CA 0.541 56.348 55.803 0.006 0.000 0.917 31 Q CB 0.468 29.210 28.738 0.006 0.000 0.997 31 Q HN 0.415 nan 8.270 nan 0.000 0.497 32 G N 1.662 110.466 108.800 0.007 0.000 2.148 32 G HA2 -0.281 3.680 3.960 0.002 0.000 0.254 32 G HA3 -0.281 3.680 3.960 0.002 0.000 0.254 32 G C 0.680 175.585 174.900 0.009 0.000 0.981 32 G CA 0.599 45.703 45.100 0.007 0.000 0.670 32 G HN 0.563 nan 8.290 nan 0.000 0.528 33 I N -2.612 117.964 120.570 0.009 0.000 3.860 33 I HA 0.734 4.905 4.170 0.002 0.000 0.319 33 I C 0.404 176.529 176.117 0.013 0.000 1.279 33 I CA -0.229 61.078 61.300 0.011 0.000 1.220 33 I CB 0.443 38.450 38.000 0.011 0.000 1.027 33 I HN 0.141 nan 8.210 nan 0.000 0.428 34 L N 1.862 123.092 121.223 0.012 0.000 2.431 34 L HA 0.705 5.046 4.340 0.002 0.000 0.266 34 L C -0.490 176.386 176.870 0.011 0.000 0.978 34 L CA 0.073 54.921 54.840 0.013 0.000 0.822 34 L CB 2.211 44.277 42.059 0.012 0.000 1.310 34 L HN 0.350 nan 8.230 nan 0.000 0.409 35 T N -1.320 113.241 114.554 0.012 0.000 2.883 35 T HA 0.380 4.731 4.350 0.002 0.000 0.296 35 T C 0.889 175.595 174.700 0.010 0.000 1.117 35 T CA 0.094 62.200 62.100 0.010 0.000 1.006 35 T CB 1.312 70.186 68.868 0.010 0.000 1.191 35 T HN 0.736 nan 8.240 nan 0.000 0.508 36 T N -0.580 113.979 114.554 0.008 0.000 2.788 36 T HA -0.141 4.210 4.350 0.002 0.000 0.268 36 T C 2.180 176.885 174.700 0.009 0.000 1.044 36 T CA 1.691 63.795 62.100 0.007 0.000 1.139 36 T CB -1.037 67.834 68.868 0.005 0.000 0.867 36 T HN 0.844 nan 8.240 nan 0.000 0.454 37 S N 1.429 117.135 115.700 0.009 0.000 2.402 37 S HA 0.010 4.481 4.470 0.002 0.000 0.229 37 S C 2.167 176.775 174.600 0.014 0.000 1.021 37 S CA 0.968 59.173 58.200 0.009 0.000 0.974 37 S CB -0.688 62.517 63.200 0.008 0.000 0.800 37 S HN 0.502 nan 8.310 nan 0.000 0.484 38 M N 1.062 120.672 119.600 0.016 0.000 2.132 38 M HA 0.041 4.522 4.480 0.002 0.000 0.263 38 M C 1.945 178.260 176.300 0.025 0.000 1.065 38 M CA 1.507 56.820 55.300 0.022 0.000 1.122 38 M CB -0.322 32.291 32.600 0.023 0.000 1.365 38 M HN 0.336 nan 8.290 nan 0.000 0.411 39 I N 0.379 120.961 120.570 0.020 0.000 2.179 39 I HA -0.321 3.850 4.170 0.002 0.000 0.242 39 I C 1.737 177.865 176.117 0.019 0.000 1.088 39 I CA 1.301 62.611 61.300 0.018 0.000 1.357 39 I CB -0.695 37.312 38.000 0.012 0.000 1.051 39 I HN 0.262 nan 8.210 nan 0.000 0.409 40 D N 0.372 120.781 120.400 0.015 0.000 2.144 40 D HA -0.194 4.447 4.640 0.002 0.000 0.199 40 D C 2.187 178.496 176.300 0.016 0.000 0.984 40 D CA 1.002 55.009 54.000 0.012 0.000 0.834 40 D CB -0.239 40.565 40.800 0.007 0.000 0.955 40 D HN 0.108 nan 8.370 nan 0.000 0.465 41 R N 0.250 120.761 120.500 0.019 0.000 2.066 41 R HA -0.005 4.336 4.340 0.002 0.000 0.232 41 R C 2.050 178.373 176.300 0.038 0.000 1.131 41 R CA 1.026 57.138 56.100 0.021 0.000 0.955 41 R CB -0.503 29.809 30.300 0.021 0.000 0.851 41 R HN 0.037 nan 8.270 nan 0.000 0.432 42 M N -0.004 119.633 119.600 0.062 0.000 2.108 42 M HA -0.047 4.434 4.480 0.002 0.000 0.261 42 M C 2.180 178.562 176.300 0.137 0.000 1.066 42 M CA 1.934 57.305 55.300 0.118 0.000 1.107 42 M CB -1.130 31.529 32.600 0.099 0.000 1.356 42 M HN 0.332 nan 8.290 nan 0.000 0.406 43 A N -0.335 122.527 122.820 0.069 0.000 1.898 43 A HA -0.186 4.135 4.320 0.002 0.000 0.216 43 A C 2.071 179.679 177.584 0.041 0.000 1.181 43 A CA 2.013 54.081 52.037 0.051 0.000 0.620 43 A CB -0.650 18.362 19.000 0.019 0.000 0.819 43 A HN 0.460 nan 8.150 nan 0.000 0.442 44 E N 0.511 120.722 120.200 0.017 0.000 2.077 44 E HA -0.160 4.191 4.350 0.002 0.000 0.193 44 E C 1.668 178.244 176.600 -0.040 0.000 0.989 44 E CA 1.562 57.957 56.400 -0.008 0.000 0.800 44 E CB -0.460 29.232 29.700 -0.012 0.000 0.746 44 E HN 0.637 nan 8.360 nan 0.000 0.452 45 I N -0.526 120.003 120.570 -0.068 0.000 2.163 45 I HA -0.280 3.891 4.170 0.002 0.000 0.243 45 I C 1.562 177.465 176.117 -0.358 0.000 1.085 45 I CA 1.381 62.545 61.300 -0.225 0.000 1.347 45 I CB -0.279 37.534 38.000 -0.311 0.000 1.044 45 I HN 0.175 nan 8.210 nan 0.000 0.408 46 Y N 0.203 120.467 120.300 -0.061 0.000 2.490 46 Y HA 0.012 4.563 4.550 0.002 0.000 0.281 46 Y C 2.200 178.055 175.900 -0.075 0.000 1.174 46 Y CA 0.287 58.328 58.100 -0.097 0.000 1.295 46 Y CB -0.041 38.301 38.460 -0.197 0.000 1.062 46 Y HN 0.181 nan 8.280 nan 0.000 0.522 47 E N -0.599 119.619 120.200 0.031 0.000 2.251 47 E HA 0.016 4.367 4.350 0.002 0.000 0.194 47 E C 0.933 177.530 176.600 -0.005 0.000 0.964 47 E CA 0.431 56.838 56.400 0.012 0.000 0.868 47 E CB 0.269 29.971 29.700 0.004 0.000 0.828 47 E HN 0.462 nan 8.360 nan 0.000 0.481 48 N N -0.358 118.328 118.700 -0.024 0.000 2.166 48 N HA 0.058 4.799 4.740 0.002 0.000 0.222 48 N C 0.972 176.464 175.510 -0.031 0.000 1.282 48 N CA 0.222 53.252 53.050 -0.034 0.000 0.890 48 N CB 0.764 39.227 38.487 -0.039 0.000 1.114 48 N HN 0.069 nan 8.380 nan 0.000 0.494 49 E N 0.614 120.788 120.200 -0.044 0.000 2.132 49 E HA 0.158 4.509 4.350 0.002 0.000 0.193 49 E C 0.048 176.665 176.600 0.027 0.000 0.951 49 E CA 0.473 56.858 56.400 -0.026 0.000 0.843 49 E CB 0.952 30.596 29.700 -0.093 0.000 0.807 49 E HN -0.118 nan 8.360 nan 0.000 0.467 50 V N 1.344 121.200 119.914 -0.097 0.000 2.350 50 V HA 0.622 4.743 4.120 0.002 0.000 0.276 50 V C 0.225 176.341 176.094 0.037 0.000 1.028 50 V CA -0.287 61.957 62.300 -0.093 0.000 0.860 50 V CB 1.093 32.737 31.823 -0.297 0.000 0.990 50 V HN 0.315 nan 8.190 nan 0.000 0.453 51 G N 5.026 113.848 108.800 0.036 0.000 2.606 51 G HA2 0.518 4.479 3.960 0.002 0.000 0.300 51 G HA3 0.518 4.479 3.960 0.002 0.000 0.300 51 G C -2.551 172.343 174.900 -0.010 0.000 1.360 51 G CA -0.537 44.629 45.100 0.110 0.000 0.783 51 G HN 0.346 nan 8.290 nan 0.000 0.484 52 P HA -0.145 nan 4.420 nan 0.000 0.228 52 P C 1.186 178.497 177.300 0.017 0.000 1.151 52 P CA 1.318 64.437 63.100 0.031 0.000 0.770 52 P CB -0.224 31.519 31.700 0.072 0.000 0.786 53 H N -0.433 118.645 119.070 0.015 0.000 2.491 53 H HA 0.021 4.578 4.556 0.002 0.000 0.290 53 H C 1.846 177.174 175.328 -0.000 0.000 1.050 53 H CA 0.551 56.602 56.048 0.005 0.000 1.309 53 H CB -1.202 28.560 29.762 0.000 0.000 1.392 53 H HN 0.166 nan 8.280 nan 0.000 0.554 54 L N 0.605 121.499 121.223 -0.549 0.000 2.044 54 L HA 0.021 4.362 4.340 0.002 0.000 0.205 54 L C 3.079 179.881 176.870 -0.113 0.000 1.075 54 L CA 1.033 55.669 54.840 -0.340 0.000 0.747 54 L CB -0.695 41.152 42.059 -0.352 0.000 0.903 54 L HN 0.385 nan 8.230 nan 0.000 0.435 55 G N -0.255 108.514 108.800 -0.051 0.000 2.422 55 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 55 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 55 G C 1.778 176.706 174.900 0.046 0.000 1.146 55 G CA 0.809 45.964 45.100 0.092 0.000 0.769 55 G HN 0.450 nan 8.290 nan 0.000 0.547 56 A N 0.927 123.735 122.820 -0.019 0.000 1.940 56 A HA -0.038 4.283 4.320 0.002 0.000 0.219 56 A C 2.302 179.820 177.584 -0.110 0.000 1.176 56 A CA 2.000 54.000 52.037 -0.063 0.000 0.631 56 A CB -0.347 18.647 19.000 -0.010 0.000 0.814 56 A HN 0.402 nan 8.150 nan 0.000 0.446 57 K N -0.493 119.856 120.400 -0.084 0.000 2.097 57 K HA -0.063 4.258 4.320 0.002 0.000 0.206 57 K C 1.828 178.322 176.600 -0.177 0.000 1.049 57 K CA 1.403 57.623 56.287 -0.112 0.000 0.933 57 K CB -0.327 32.117 32.500 -0.093 0.000 0.717 57 K HN 0.325 nan 8.250 nan 0.000 0.442 58 V N 0.859 120.675 119.914 -0.163 0.000 2.358 58 V HA -0.206 3.915 4.120 0.002 0.000 0.246 58 V C 2.246 178.183 176.094 -0.262 0.000 1.047 58 V CA 1.388 63.561 62.300 -0.212 0.000 1.035 58 V CB -0.324 31.334 31.823 -0.275 0.000 0.658 58 V HN 0.072 nan 8.190 nan 0.000 0.452 59 V N 0.912 120.646 119.914 -0.302 0.000 2.287 59 V HA -0.226 3.895 4.120 0.002 0.000 0.248 59 V C 2.613 178.287 176.094 -0.700 0.000 1.053 59 V CA 2.286 64.279 62.300 -0.511 0.000 1.027 59 V CB -0.647 30.835 31.823 -0.569 0.000 0.646 59 V HN 0.575 nan 8.190 nan 0.000 0.447 60 V N -1.214 118.408 119.914 -0.487 0.000 2.515 60 V HA -0.220 3.901 4.120 0.002 0.000 0.250 60 V C 2.285 178.344 176.094 -0.057 0.000 1.058 60 V CA 2.336 64.505 62.300 -0.219 0.000 1.064 60 V CB -0.829 30.959 31.823 -0.058 0.000 0.675 60 V HN 0.538 nan 8.190 nan 0.000 0.461 61 K N 0.884 121.193 120.400 -0.153 0.000 2.057 61 K HA -0.005 4.317 4.320 0.002 0.000 0.206 61 K C 2.271 178.894 176.600 0.038 0.000 1.050 61 K CA 1.422 57.600 56.287 -0.182 0.000 0.935 61 K CB -0.453 31.699 32.500 -0.580 0.000 0.715 61 K HN 0.554 nan 8.250 nan 0.000 0.439 62 A N 0.622 123.523 122.820 0.136 0.000 1.902 62 A HA -0.161 4.160 4.320 0.002 0.000 0.217 62 A C 1.704 179.443 177.584 0.258 0.000 1.181 62 A CA 1.202 53.378 52.037 0.231 0.000 0.623 62 A CB -0.853 18.176 19.000 0.048 0.000 0.818 62 A HN 0.495 nan 8.150 nan 0.000 0.443 63 W N 0.670 122.003 121.300 0.053 0.000 2.374 63 W HA -0.061 4.600 4.660 0.002 0.000 0.288 63 W C 2.271 178.808 176.519 0.029 0.000 1.218 63 W CA 1.863 59.228 57.345 0.034 0.000 1.245 63 W CB -1.100 28.376 29.460 0.027 0.000 1.126 63 W HN 0.536 nan 8.180 nan 0.000 0.545 64 T N -3.575 111.136 114.554 0.261 0.000 3.092 64 T HA 0.096 4.447 4.350 0.002 0.000 0.258 64 T C -0.206 174.557 174.700 0.105 0.000 1.031 64 T CA 0.027 62.219 62.100 0.154 0.000 0.925 64 T CB 0.292 69.236 68.868 0.128 0.000 1.036 64 T HN -0.181 nan 8.240 nan 0.000 0.544 65 D N 1.072 121.548 120.400 0.126 0.000 2.323 65 D HA 0.330 4.971 4.640 0.002 0.000 0.242 65 D C -2.435 173.947 176.300 0.137 0.000 1.347 65 D CA -2.022 52.047 54.000 0.115 0.000 0.988 65 D CB 2.204 43.067 40.800 0.104 0.000 1.314 65 D HN -0.147 nan 8.370 nan 0.000 0.564 66 P HA -0.125 nan 4.420 nan 0.000 0.216 66 P C 1.168 178.499 177.300 0.052 0.000 1.150 66 P CA 0.926 64.068 63.100 0.070 0.000 0.843 66 P CB 0.585 32.315 31.700 0.050 0.000 0.787 67 E N -1.423 118.814 120.200 0.061 0.000 2.072 67 E HA -0.155 4.196 4.350 0.002 0.000 0.191 67 E C 1.860 178.483 176.600 0.038 0.000 0.985 67 E CA 0.943 57.368 56.400 0.042 0.000 0.801 67 E CB -1.044 28.685 29.700 0.048 0.000 0.750 67 E HN 0.291 nan 8.360 nan 0.000 0.452 68 F N 2.203 122.127 119.950 -0.044 0.000 2.171 68 F HA -0.146 4.382 4.527 0.002 0.000 0.300 68 F C 2.327 178.067 175.800 -0.099 0.000 1.090 68 F CA 1.577 59.532 58.000 -0.076 0.000 1.293 68 F CB -0.020 38.928 39.000 -0.087 0.000 1.013 68 F HN -0.107 nan 8.300 nan 0.000 0.486 69 K N 0.596 120.931 120.400 -0.108 0.000 2.063 69 K HA -0.224 4.097 4.320 0.002 0.000 0.208 69 K C 2.103 178.564 176.600 -0.231 0.000 1.048 69 K CA 1.753 57.928 56.287 -0.186 0.000 0.928 69 K CB -0.125 32.375 32.500 -0.000 0.000 0.713 69 K HN 0.265 nan 8.250 nan 0.000 0.442 70 K N 0.143 120.454 120.400 -0.149 0.000 2.026 70 K HA -0.131 4.190 4.320 0.002 0.000 0.208 70 K C 2.280 178.769 176.600 -0.185 0.000 1.048 70 K CA 1.565 57.780 56.287 -0.121 0.000 0.929 70 K CB -0.100 32.361 32.500 -0.065 0.000 0.713 70 K HN 0.163 nan 8.250 nan 0.000 0.439 71 R N 0.580 120.924 120.500 -0.259 0.000 2.096 71 R HA -0.117 4.224 4.340 0.002 0.000 0.235 71 R C 2.383 178.441 176.300 -0.403 0.000 1.127 71 R CA 0.924 56.850 56.100 -0.290 0.000 0.968 71 R CB -0.436 29.695 30.300 -0.281 0.000 0.861 71 R HN 0.119 nan 8.270 nan 0.000 0.440 72 L N 1.176 122.007 121.223 -0.653 0.000 2.017 72 L HA -0.127 4.214 4.340 0.002 0.000 0.208 72 L C 1.951 178.610 176.870 -0.352 0.000 1.073 72 L CA 1.671 56.099 54.840 -0.686 0.000 0.745 72 L CB -0.276 41.208 42.059 -0.959 0.000 0.894 72 L HN 0.108 nan 8.230 nan 0.000 0.432 73 L N -0.937 120.143 121.223 -0.239 0.000 2.217 73 L HA -0.054 4.287 4.340 0.002 0.000 0.211 73 L C 2.542 179.369 176.870 -0.071 0.000 1.107 73 L CA 0.757 55.536 54.840 -0.100 0.000 0.783 73 L CB -0.845 41.174 42.059 -0.066 0.000 0.919 73 L HN 0.355 nan 8.230 nan 0.000 0.442 74 A N -1.205 121.554 122.820 -0.101 0.000 1.898 74 A HA -0.105 4.216 4.320 0.002 0.000 0.214 74 A C 0.826 178.378 177.584 -0.054 0.000 1.183 74 A CA 1.124 53.122 52.037 -0.065 0.000 0.622 74 A CB 0.064 19.020 19.000 -0.073 0.000 0.824 74 A HN 0.321 nan 8.150 nan 0.000 0.444 75 D N -2.143 118.207 120.400 -0.084 0.000 2.319 75 D HA 0.336 4.977 4.640 0.002 0.000 0.237 75 D C 0.961 177.215 176.300 -0.077 0.000 1.353 75 D CA 0.394 54.359 54.000 -0.058 0.000 0.992 75 D CB 0.747 41.516 40.800 -0.053 0.000 1.368 75 D HN 0.055 nan 8.370 nan 0.000 0.564 76 G N 1.772 110.566 108.800 -0.010 0.000 2.440 76 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 76 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 76 G C 1.321 176.241 174.900 0.033 0.000 1.154 76 G CA 1.522 46.653 45.100 0.051 0.000 0.767 76 G HN 0.499 nan 8.290 nan 0.000 0.552 77 T N 0.953 115.526 114.554 0.031 0.000 2.674 77 T HA -0.074 4.277 4.350 0.002 0.000 0.265 77 T C 2.293 176.993 174.700 -0.001 0.000 1.039 77 T CA 1.458 63.570 62.100 0.019 0.000 1.150 77 T CB -0.148 68.719 68.868 -0.001 0.000 0.864 77 T HN 0.207 nan 8.240 nan 0.000 0.427 78 E N 1.230 121.418 120.200 -0.021 0.000 2.077 78 E HA -0.017 4.334 4.350 0.002 0.000 0.193 78 E C 2.533 179.119 176.600 -0.024 0.000 0.989 78 E CA 1.130 57.516 56.400 -0.022 0.000 0.800 78 E CB -0.610 29.072 29.700 -0.030 0.000 0.746 78 E HN 0.510 nan 8.360 nan 0.000 0.452 79 A N 0.807 123.579 122.820 -0.080 0.000 1.877 79 A HA -0.184 4.137 4.320 0.002 0.000 0.216 79 A C 2.608 180.235 177.584 0.073 0.000 1.186 79 A CA 1.457 53.433 52.037 -0.102 0.000 0.620 79 A CB -0.932 17.795 19.000 -0.455 0.000 0.822 79 A HN 0.352 nan 8.150 nan 0.000 0.443 80 C N -0.570 118.734 119.300 0.008 0.000 2.419 80 C HA -0.038 4.423 4.460 0.002 0.000 0.281 80 C C 2.582 177.599 174.990 0.044 0.000 1.336 80 C CA 1.137 60.185 59.018 0.050 0.000 1.770 80 C CB -1.107 26.670 27.740 0.062 0.000 1.929 80 C HN 0.584 nan 8.230 nan 0.000 0.509 81 K N 0.710 121.130 120.400 0.033 0.000 2.280 81 K HA -0.134 4.187 4.320 0.002 0.000 0.202 81 K C 1.752 178.364 176.600 0.019 0.000 1.047 81 K CA 1.013 57.312 56.287 0.020 0.000 0.942 81 K CB -0.154 32.353 32.500 0.013 0.000 0.739 81 K HN 0.624 nan 8.250 nan 0.000 0.457 82 E N 0.268 120.495 120.200 0.045 0.000 2.204 82 E HA -0.151 4.200 4.350 0.002 0.000 0.195 82 E C 0.767 177.353 176.600 -0.023 0.000 0.990 82 E CA 0.775 57.194 56.400 0.032 0.000 0.821 82 E CB 0.106 29.866 29.700 0.101 0.000 0.750 82 E HN 0.139 nan 8.360 nan 0.000 0.477 83 L N -0.784 120.419 121.223 -0.034 0.000 2.700 83 L HA 0.276 4.617 4.340 0.002 0.000 0.234 83 L C 1.144 177.987 176.870 -0.044 0.000 1.156 83 L CA 0.389 55.185 54.840 -0.074 0.000 0.946 83 L CB 0.551 42.540 42.059 -0.117 0.000 1.216 83 L HN 0.097 nan 8.230 nan 0.000 0.493 84 G N 0.440 109.226 108.800 -0.023 0.000 2.160 84 G HA2 -0.288 3.673 3.960 0.002 0.000 0.251 84 G HA3 -0.288 3.673 3.960 0.002 0.000 0.251 84 G C 0.213 175.106 174.900 -0.013 0.000 1.008 84 G CA 0.191 45.281 45.100 -0.016 0.000 0.724 84 G HN 0.325 nan 8.290 nan 0.000 0.514 85 I N 0.428 120.994 120.570 -0.007 0.000 2.354 85 I HA 0.701 4.872 4.170 0.002 0.000 0.292 85 I C 0.794 176.925 176.117 0.022 0.000 0.989 85 I CA 0.152 61.452 61.300 0.001 0.000 1.188 85 I CB 1.708 39.707 38.000 -0.001 0.000 1.342 85 I HN 0.473 nan 8.210 nan 0.000 0.457 86 G N 3.077 111.893 108.800 0.027 0.000 2.324 86 G HA2 0.544 4.505 3.960 0.002 0.000 0.293 86 G HA3 0.544 4.505 3.960 0.002 0.000 0.293 86 G C -0.682 174.244 174.900 0.043 0.000 1.297 86 G CA 0.089 45.210 45.100 0.036 0.000 0.853 86 G HN 1.115 nan 8.290 nan 0.000 0.535 87 G N -1.493 107.331 108.800 0.040 0.000 2.255 87 G HA2 0.422 4.383 3.960 0.002 0.000 0.216 87 G HA3 0.422 4.383 3.960 0.002 0.000 0.216 87 G C -0.638 174.297 174.900 0.059 0.000 1.307 87 G CA 0.128 45.261 45.100 0.054 0.000 1.162 87 G HN 2.071 nan 8.290 nan 0.000 0.494 88 L N 1.089 122.381 121.223 0.114 0.000 2.628 88 L HA 0.350 4.691 4.340 0.002 0.000 0.274 88 L C 1.415 178.290 176.870 0.008 0.000 1.209 88 L CA 1.810 56.712 54.840 0.103 0.000 0.930 88 L CB -0.220 41.998 42.059 0.266 0.000 1.183 88 L HN 0.774 nan 8.230 nan 0.000 0.492 89 Q N 3.325 122.993 119.800 -0.220 0.000 2.494 89 Q HA -0.189 4.152 4.340 0.002 0.000 0.266 89 Q C 0.644 176.492 176.000 -0.253 0.000 1.053 89 Q CA 1.231 56.775 55.803 -0.432 0.000 1.029 89 Q CB -1.907 26.140 28.738 -1.152 0.000 1.423 89 Q HN 1.048 nan 8.270 nan 0.000 0.516 90 G N -1.242 107.482 108.800 -0.127 0.000 4.956 90 G HA2 0.294 4.255 3.960 0.002 0.000 0.263 90 G HA3 0.294 4.255 3.960 0.002 0.000 0.263 90 G C 0.663 175.525 174.900 -0.063 0.000 0.958 90 G CA 0.034 45.081 45.100 -0.088 0.000 0.749 90 G HN 0.146 nan 8.290 nan 0.000 0.356 91 E N 0.807 120.961 120.200 -0.078 0.000 2.153 91 E HA -0.012 4.339 4.350 0.002 0.000 0.194 91 E C 0.199 176.762 176.600 -0.061 0.000 0.988 91 E CA 0.988 57.354 56.400 -0.057 0.000 0.811 91 E CB 0.246 29.909 29.700 -0.062 0.000 0.746 91 E HN 0.346 nan 8.360 nan 0.000 0.466 92 D N 0.151 120.494 120.400 -0.095 0.000 2.440 92 D HA 0.241 4.882 4.640 0.002 0.000 0.252 92 D C -0.552 175.658 176.300 -0.149 0.000 1.180 92 D CA -0.097 53.841 54.000 -0.104 0.000 0.894 92 D CB 1.123 41.854 40.800 -0.116 0.000 1.111 92 D HN 0.006 nan 8.370 nan 0.000 0.544 93 M N 1.940 121.484 119.600 -0.093 0.000 2.383 93 M HA 0.459 4.940 4.480 0.002 0.000 0.325 93 M C -0.484 175.788 176.300 -0.046 0.000 1.092 93 M CA -0.607 54.628 55.300 -0.108 0.000 0.961 93 M CB 3.049 35.663 32.600 0.023 0.000 1.672 93 M HN 0.149 nan 8.290 nan 0.000 0.438 94 M N 2.796 122.312 119.600 -0.141 0.000 2.093 94 M HA 0.407 4.888 4.480 0.002 0.000 0.297 94 M C -2.191 174.050 176.300 -0.097 0.000 0.938 94 M CA -0.355 54.925 55.300 -0.032 0.000 0.920 94 M CB 1.403 34.014 32.600 0.019 0.000 1.517 94 M HN 0.652 nan 8.290 nan 0.000 0.427 95 W N 4.924 126.101 121.300 -0.205 0.000 2.315 95 W HA 0.541 5.202 4.660 0.002 0.000 0.316 95 W C -0.429 175.885 176.519 -0.342 0.000 1.211 95 W CA -0.357 56.839 57.345 -0.250 0.000 1.201 95 W CB 1.218 30.559 29.460 -0.199 0.000 1.184 95 W HN 0.453 nan 8.180 nan 0.000 0.544 96 V N 0.309 120.037 119.914 -0.310 0.000 2.540 96 V HA 0.459 4.581 4.120 0.002 0.000 0.302 96 V C -0.458 175.443 176.094 -0.322 0.000 1.035 96 V CA -1.406 60.546 62.300 -0.580 0.000 0.873 96 V CB 1.594 32.578 31.823 -1.399 0.000 0.992 96 V HN 0.614 nan 8.190 nan 0.000 0.428 97 E N 3.886 124.031 120.200 -0.091 0.000 2.194 97 E HA 0.283 4.634 4.350 0.002 0.000 0.284 97 E C -0.510 176.288 176.600 0.330 0.000 1.035 97 E CA -0.632 55.853 56.400 0.142 0.000 0.836 97 E CB 0.745 30.525 29.700 0.134 0.000 1.070 97 E HN 0.816 nan 8.360 nan 0.000 0.401 98 N N 2.620 121.503 118.700 0.305 0.000 2.530 98 N HA 0.153 4.894 4.740 0.002 0.000 0.273 98 N C -0.252 175.374 175.510 0.193 0.000 1.173 98 N CA 0.208 53.412 53.050 0.256 0.000 0.967 98 N CB 1.505 40.132 38.487 0.234 0.000 1.109 98 N HN 0.617 nan 8.380 nan 0.000 0.453 99 T N -2.661 111.980 114.554 0.146 0.000 2.669 99 T HA 0.336 4.688 4.350 0.002 0.000 0.283 99 T C 0.293 175.048 174.700 0.092 0.000 1.019 99 T CA -0.658 61.507 62.100 0.109 0.000 1.039 99 T CB 0.950 69.873 68.868 0.091 0.000 1.374 99 T HN 0.122 nan 8.240 nan 0.000 0.523 100 D N 0.197 120.635 120.400 0.063 0.000 2.312 100 D HA 0.050 4.691 4.640 0.002 0.000 0.211 100 D C 1.315 177.639 176.300 0.040 0.000 0.964 100 D CA 0.985 55.015 54.000 0.049 0.000 0.877 100 D CB 0.157 40.976 40.800 0.030 0.000 0.924 100 D HN 0.607 nan 8.370 nan 0.000 0.515 101 E N -0.646 119.577 120.200 0.037 0.000 2.389 101 E HA 0.131 4.482 4.350 0.002 0.000 0.199 101 E C 0.021 176.628 176.600 0.011 0.000 0.978 101 E CA 0.098 56.512 56.400 0.022 0.000 0.912 101 E CB 1.179 30.892 29.700 0.021 0.000 0.907 101 E HN -0.067 nan 8.360 nan 0.000 0.494 102 V N 0.464 120.385 119.914 0.011 0.000 2.789 102 V HA 0.388 4.509 4.120 0.002 0.000 0.311 102 V C -1.372 174.683 176.094 -0.065 0.000 1.073 102 V CA -1.068 61.197 62.300 -0.059 0.000 0.921 102 V CB 1.894 33.641 31.823 -0.125 0.000 1.009 102 V HN 0.122 nan 8.190 nan 0.000 0.426 103 H N 3.064 122.027 119.070 -0.178 0.000 2.529 103 H HA 0.612 5.169 4.556 0.002 0.000 0.348 103 H C -0.827 174.425 175.328 -0.126 0.000 1.079 103 H CA -0.403 55.594 56.048 -0.085 0.000 1.198 103 H CB 1.105 30.865 29.762 -0.002 0.000 1.521 103 H HN 0.743 nan 8.280 nan 0.000 0.514 104 H N 3.315 122.158 119.070 -0.378 0.000 2.499 104 H HA 0.546 5.103 4.556 0.002 0.000 0.340 104 H C -0.839 174.441 175.328 -0.080 0.000 1.148 104 H CA -0.801 55.216 56.048 -0.051 0.000 1.215 104 H CB 2.221 31.981 29.762 -0.004 0.000 1.529 104 H HN 0.370 nan 8.280 nan 0.000 0.510 105 V N 3.077 123.186 119.914 0.325 0.000 2.851 105 V HA 0.345 4.466 4.120 0.002 0.000 0.307 105 V C -0.846 175.481 176.094 0.388 0.000 1.129 105 V CA -0.717 61.778 62.300 0.326 0.000 0.932 105 V CB 1.961 33.996 31.823 0.354 0.000 1.024 105 V HN 0.613 nan 8.190 nan 0.000 0.426 106 V N 4.873 125.025 119.914 0.397 0.000 2.732 106 V HA 1.014 5.135 4.120 0.002 0.000 0.310 106 V C -0.681 175.756 176.094 0.572 0.000 1.053 106 V CA -0.329 62.239 62.300 0.446 0.000 0.957 106 V CB 1.604 33.642 31.823 0.358 0.000 1.018 106 V HN 1.420 nan 8.190 nan 0.000 0.452 107 V N 2.694 122.877 119.914 0.449 0.000 3.225 107 V HA 0.578 4.699 4.120 0.002 0.000 0.293 107 V C -1.256 174.952 176.094 0.191 0.000 1.405 107 V CA -0.179 62.269 62.300 0.245 0.000 1.038 107 V CB 2.070 33.905 31.823 0.021 0.000 1.123 107 V HN 1.475 nan 8.190 nan 0.000 0.447 108 C N 3.986 123.290 119.300 0.007 0.000 2.521 108 C HA 0.505 4.966 4.460 0.002 0.000 0.291 108 C C 1.761 176.738 174.990 -0.022 0.000 1.074 108 C CA 0.355 59.414 59.018 0.069 0.000 1.495 108 C CB -0.443 27.382 27.740 0.142 0.000 1.862 108 C HN 1.162 nan 8.230 nan 0.000 0.418 109 T N 2.259 116.806 114.554 -0.012 0.000 2.881 109 T HA -0.009 4.342 4.350 0.002 0.000 0.270 109 T C 0.949 175.641 174.700 -0.014 0.000 1.068 109 T CA 0.945 63.025 62.100 -0.034 0.000 1.131 109 T CB -0.142 68.707 68.868 -0.032 0.000 0.871 109 T HN 0.649 nan 8.240 nan 0.000 0.479 115 P HA 0.031 nan 4.420 nan 0.000 0.252 115 P C 0.296 177.595 177.300 -0.001 0.000 1.727 115 P CA 0.350 63.307 63.100 -0.238 0.000 1.134 115 P CB -0.216 31.244 31.700 -0.400 0.000 1.876 116 W N 3.394 124.680 121.300 -0.023 0.000 2.305 116 W HA -0.111 4.550 4.660 0.002 0.000 0.308 116 W C -0.824 175.747 176.519 0.086 0.000 1.226 116 W CA 1.367 58.770 57.345 0.097 0.000 1.253 116 W CB -2.813 26.734 29.460 0.144 0.000 1.146 116 W HN 0.421 nan 8.180 nan 0.000 0.507 117 P HA -0.167 nan 4.420 nan 0.000 0.219 117 P C 1.653 178.988 177.300 0.059 0.000 1.146 117 P CA 2.636 65.820 63.100 0.140 0.000 0.808 117 P CB -0.185 31.572 31.700 0.095 0.000 0.779 118 V N -5.842 114.091 119.914 0.031 0.000 3.523 118 V HA 0.198 4.319 4.120 0.002 0.000 0.255 118 V C 1.555 177.615 176.094 -0.057 0.000 1.226 118 V CA 0.723 63.021 62.300 -0.003 0.000 1.092 118 V CB -0.687 31.182 31.823 0.076 0.000 0.817 118 V HN -0.006 nan 8.190 nan 0.000 0.458 119 L N 0.726 121.911 121.223 -0.064 0.000 2.920 119 L HA 0.696 5.037 4.340 0.002 0.000 0.257 119 L C 1.302 178.249 176.870 0.129 0.000 1.150 119 L CA 0.480 55.295 54.840 -0.042 0.000 0.959 119 L CB 0.359 42.237 42.059 -0.302 0.000 1.321 119 L HN 0.589 nan 8.230 nan 0.000 0.555 120 G N 1.237 110.138 108.800 0.169 0.000 2.642 120 G HA2 -0.249 3.712 3.960 0.002 0.000 0.231 120 G HA3 -0.249 3.712 3.960 0.002 0.000 0.231 120 G C -0.386 174.578 174.900 0.107 0.000 1.338 120 G CA -0.674 44.536 45.100 0.184 0.000 0.883 120 G HN 0.031 nan 8.290 nan 0.000 0.570 121 L N 2.457 123.575 121.223 -0.176 0.000 2.426 121 L HA 0.349 4.690 4.340 0.002 0.000 0.271 121 L C -1.165 175.467 176.870 -0.396 0.000 1.169 121 L CA -1.453 53.097 54.840 -0.484 0.000 0.836 121 L CB 0.567 42.263 42.059 -0.605 0.000 1.112 121 L HN 0.508 nan 8.230 nan 0.000 0.465 122 P HA 0.156 nan 4.420 nan 0.000 0.271 122 P C -2.575 174.323 177.300 -0.669 0.000 1.218 122 P CA -1.259 61.053 63.100 -1.314 0.000 0.780 122 P CB 0.022 30.770 31.700 -1.588 0.000 0.901 123 P HA 0.065 nan 4.420 nan 0.000 0.272 123 P C 0.786 177.828 177.300 -0.431 0.000 1.230 123 P CA -0.208 62.641 63.100 -0.418 0.000 0.788 123 P CB 0.675 32.146 31.700 -0.381 0.000 0.949 124 N N 1.003 119.591 118.700 -0.187 0.000 2.149 124 N HA -0.133 4.608 4.740 0.002 0.000 0.188 124 N C 1.827 177.321 175.510 -0.026 0.000 1.019 124 N CA 1.437 54.437 53.050 -0.082 0.000 0.857 124 N CB -0.331 38.162 38.487 0.009 0.000 0.997 124 N HN 0.680 nan 8.380 nan 0.000 0.426 125 W N 0.343 121.679 121.300 0.061 0.000 2.374 125 W HA -0.130 4.531 4.660 0.001 0.000 0.288 125 W C 1.713 178.295 176.519 0.106 0.000 1.218 125 W CA -0.031 57.361 57.345 0.078 0.000 1.245 125 W CB -1.375 28.124 29.460 0.066 0.000 1.126 125 W HN -0.081 nan 8.180 nan 0.000 0.545 126 F N 2.843 122.299 119.950 -0.824 0.000 2.234 126 F HA -0.054 4.473 4.527 0.001 0.000 0.299 126 F C 2.238 177.950 175.800 -0.146 0.000 1.087 126 F CA 1.974 59.548 58.000 -0.710 0.000 1.340 126 F CB -0.182 38.143 39.000 -1.125 0.000 1.031 126 F HN -0.266 nan 8.300 nan 0.000 0.500 127 K N 0.038 120.422 120.400 -0.027 0.000 2.400 127 K HA 0.028 4.349 4.320 0.002 0.000 0.194 127 K C 0.256 176.870 176.600 0.023 0.000 1.033 127 K CA 0.188 56.480 56.287 0.009 0.000 1.021 127 K CB 0.042 32.550 32.500 0.014 0.000 0.808 127 K HN 0.317 nan 8.250 nan 0.000 0.505 128 E N 0.661 120.902 120.200 0.069 0.000 2.319 128 E HA 0.041 4.392 4.350 0.002 0.000 0.268 128 E C -2.002 174.660 176.600 0.104 0.000 1.050 128 E CA -2.070 54.387 56.400 0.095 0.000 0.878 128 E CB 0.891 30.670 29.700 0.130 0.000 1.066 128 E HN -0.180 nan 8.360 nan 0.000 0.406 129 P HA -0.184 nan 4.420 nan 0.000 0.218 129 P C 0.711 178.054 177.300 0.071 0.000 1.148 129 P CA 1.186 64.319 63.100 0.055 0.000 0.822 129 P CB 0.305 32.029 31.700 0.040 0.000 0.784 130 Q N -1.729 118.138 119.800 0.111 0.000 2.020 130 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 130 Q C 2.149 178.247 176.000 0.163 0.000 0.982 130 Q CA 1.655 57.531 55.803 0.122 0.000 0.838 130 Q CB -1.484 27.333 28.738 0.132 0.000 0.899 130 Q HN 0.330 nan 8.270 nan 0.000 0.423 131 Y N 0.895 121.278 120.300 0.138 0.000 2.163 131 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 131 Y C 2.018 177.974 175.900 0.094 0.000 1.136 131 Y CA 1.512 59.726 58.100 0.189 0.000 1.147 131 Y CB -0.030 38.660 38.460 0.384 0.000 0.987 131 Y HN -0.070 nan 8.280 nan 0.000 0.509 132 R N 0.040 120.521 120.500 -0.031 0.000 2.091 132 R HA -0.175 4.166 4.340 0.002 0.000 0.238 132 R C 2.630 178.838 176.300 -0.155 0.000 1.136 132 R CA 1.925 57.925 56.100 -0.166 0.000 0.959 132 R CB -0.577 29.683 30.300 -0.067 0.000 0.856 132 R HN 0.536 nan 8.270 nan 0.000 0.437 133 S N 0.262 115.915 115.700 -0.078 0.000 2.371 133 S HA -0.138 4.333 4.470 0.002 0.000 0.224 133 S C 2.063 176.618 174.600 -0.075 0.000 1.029 133 S CA 0.826 58.991 58.200 -0.059 0.000 0.978 133 S CB -0.123 63.065 63.200 -0.021 0.000 0.833 133 S HN 0.268 nan 8.310 nan 0.000 0.466 134 R N 0.318 120.771 120.500 -0.080 0.000 2.100 134 R HA 0.164 4.505 4.340 0.002 0.000 0.220 134 R C 2.312 178.552 176.300 -0.100 0.000 1.091 134 R CA 0.870 56.932 56.100 -0.064 0.000 0.986 134 R CB -0.491 29.802 30.300 -0.013 0.000 0.888 134 R HN 0.343 nan 8.270 nan 0.000 0.444 135 V N 1.278 121.061 119.914 -0.218 0.000 2.469 135 V HA -0.192 3.929 4.120 0.002 0.000 0.251 135 V C 2.064 178.089 176.094 -0.116 0.000 1.064 135 V CA 2.078 64.251 62.300 -0.212 0.000 1.066 135 V CB 0.083 31.599 31.823 -0.511 0.000 0.667 135 V HN 0.414 nan 8.190 nan 0.000 0.461 136 V N -1.791 118.052 119.914 -0.118 0.000 3.306 136 V HA 0.047 4.168 4.120 0.002 0.000 0.264 136 V C 2.268 178.325 176.094 -0.062 0.000 1.149 136 V CA 1.886 64.137 62.300 -0.080 0.000 1.143 136 V CB -0.760 31.017 31.823 -0.078 0.000 0.767 136 V HN 0.552 nan 8.190 nan 0.000 0.476 137 R N 0.590 121.057 120.500 -0.056 0.000 2.191 137 R HA 0.253 4.594 4.340 0.002 0.000 0.196 137 R C 0.820 177.102 176.300 -0.030 0.000 0.991 137 R CA 0.592 56.667 56.100 -0.041 0.000 1.075 137 R CB 0.480 30.758 30.300 -0.037 0.000 1.040 137 R HN 0.586 nan 8.270 nan 0.000 0.526 138 E N 0.923 121.108 120.200 -0.024 0.000 4.052 138 E HA 0.148 4.499 4.350 0.002 0.000 0.219 138 E C -2.232 174.370 176.600 0.004 0.000 1.166 138 E CA -1.497 54.896 56.400 -0.011 0.000 1.338 138 E CB 1.863 31.561 29.700 -0.004 0.000 1.212 138 E HN 0.279 nan 8.360 nan 0.000 0.432 139 P HA -0.215 nan 4.420 nan 0.000 0.216 139 P C 1.394 178.714 177.300 0.034 0.000 1.153 139 P CA 0.973 64.093 63.100 0.033 0.000 0.848 139 P CB 0.420 32.139 31.700 0.031 0.000 0.787 140 R N -0.061 120.437 120.500 -0.004 0.000 2.073 140 R HA -0.152 4.189 4.340 0.002 0.000 0.234 140 R C 2.628 178.919 176.300 -0.015 0.000 1.134 140 R CA 1.758 57.836 56.100 -0.037 0.000 0.952 140 R CB -0.381 29.888 30.300 -0.052 0.000 0.850 140 R HN 0.105 nan 8.270 nan 0.000 0.433 141 Q N 0.375 120.177 119.800 0.003 0.000 2.079 141 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 141 Q C 2.051 178.081 176.000 0.050 0.000 0.974 141 Q CA 1.331 57.143 55.803 0.016 0.000 0.840 141 Q CB -0.206 28.537 28.738 0.010 0.000 0.898 141 Q HN 0.341 nan 8.270 nan 0.000 0.430 142 L N -0.094 121.176 121.223 0.078 0.000 2.017 142 L HA -0.187 4.155 4.340 0.002 0.000 0.208 142 L C 1.878 178.890 176.870 0.237 0.000 1.073 142 L CA 1.227 56.155 54.840 0.146 0.000 0.745 142 L CB -0.153 42.011 42.059 0.176 0.000 0.894 142 L HN 0.273 nan 8.230 nan 0.000 0.432 143 L N -0.099 121.261 121.223 0.230 0.000 2.042 143 L HA -0.275 4.066 4.340 0.002 0.000 0.210 143 L C 2.692 179.717 176.870 0.259 0.000 1.076 143 L CA 1.802 56.825 54.840 0.304 0.000 0.749 143 L CB -0.606 41.521 42.059 0.114 0.000 0.893 143 L HN 0.355 nan 8.230 nan 0.000 0.432 144 K N 0.545 121.014 120.400 0.116 0.000 2.007 144 K HA -0.177 4.144 4.320 0.002 0.000 0.206 144 K C 1.940 178.586 176.600 0.076 0.000 1.047 144 K CA 1.480 57.817 56.287 0.084 0.000 0.937 144 K CB 0.034 32.548 32.500 0.023 0.000 0.718 144 K HN 0.280 nan 8.250 nan 0.000 0.438 145 E N -0.039 120.192 120.200 0.053 0.000 2.072 145 E HA -0.205 4.146 4.350 0.002 0.000 0.191 145 E C 1.965 178.542 176.600 -0.037 0.000 0.985 145 E CA 1.339 57.746 56.400 0.012 0.000 0.801 145 E CB 0.067 29.772 29.700 0.008 0.000 0.750 145 E HN 0.294 nan 8.360 nan 0.000 0.452 146 E N -0.116 120.050 120.200 -0.057 0.000 2.140 146 E HA -0.034 4.317 4.350 0.002 0.000 0.191 146 E C 0.956 177.238 176.600 -0.529 0.000 0.973 146 E CA 0.832 57.041 56.400 -0.318 0.000 0.829 146 E CB 0.087 29.533 29.700 -0.424 0.000 0.781 146 E HN 0.177 nan 8.360 nan 0.000 0.466 147 F N -0.820 119.128 119.950 -0.003 0.000 2.678 147 F HA 0.378 4.906 4.527 0.002 0.000 0.305 147 F C 1.421 177.255 175.800 0.057 0.000 1.090 147 F CA 0.243 58.246 58.000 0.005 0.000 1.272 147 F CB 0.975 39.999 39.000 0.039 0.000 1.060 147 F HN 0.155 nan 8.300 nan 0.000 0.576 148 G N 1.128 110.037 108.800 0.180 0.000 2.203 148 G HA2 -0.347 3.614 3.960 0.002 0.000 0.263 148 G HA3 -0.347 3.614 3.960 0.002 0.000 0.263 148 G C -0.054 174.993 174.900 0.244 0.000 1.012 148 G CA -0.043 45.147 45.100 0.150 0.000 0.749 148 G HN 0.247 nan 8.290 nan 0.000 0.512 149 F N 1.582 121.584 119.950 0.087 0.000 2.334 149 F HA 0.577 5.104 4.527 0.001 0.000 0.367 149 F C 0.176 175.979 175.800 0.004 0.000 1.115 149 F CA -2.479 55.544 58.000 0.040 0.000 1.116 149 F CB 0.992 40.016 39.000 0.039 0.000 1.230 149 F HN 0.206 nan 8.300 nan 0.000 0.484 150 E N 5.551 125.776 120.200 0.042 0.000 2.081 150 E HA 0.417 4.768 4.350 0.002 0.000 0.281 150 E C -1.415 174.990 176.600 -0.325 0.000 0.986 150 E CA -0.453 55.867 56.400 -0.134 0.000 0.796 150 E CB 0.978 30.663 29.700 -0.025 0.000 1.085 150 E HN 0.421 nan 8.360 nan 0.000 0.398 151 V N 7.162 126.812 119.914 -0.441 0.000 2.333 151 V HA 0.255 4.376 4.120 0.002 0.000 0.274 151 V C -2.082 173.887 176.094 -0.209 0.000 1.028 151 V CA -1.968 60.074 62.300 -0.430 0.000 0.851 151 V CB 0.935 32.436 31.823 -0.537 0.000 1.000 151 V HN 0.765 nan 8.190 nan 0.000 0.456 152 P HA 0.063 nan 4.420 nan 0.000 0.263 152 P C -1.975 175.281 177.300 -0.072 0.000 1.175 152 P CA -0.677 62.375 63.100 -0.080 0.000 0.761 152 P CB 0.128 31.796 31.700 -0.054 0.000 0.794 153 P HA -0.228 nan 4.420 nan 0.000 0.217 153 P C 1.285 178.562 177.300 -0.039 0.000 1.148 153 P CA 1.743 64.815 63.100 -0.046 0.000 0.834 153 P CB -0.211 31.468 31.700 -0.036 0.000 0.783 154 S N -1.970 113.709 115.700 -0.034 0.000 2.522 154 S HA -0.056 4.415 4.470 0.002 0.000 0.227 154 S C 0.937 175.522 174.600 -0.025 0.000 0.986 154 S CA 0.235 58.419 58.200 -0.026 0.000 0.929 154 S CB -0.653 62.535 63.200 -0.020 0.000 0.769 154 S HN 0.086 nan 8.310 nan 0.000 0.529 155 K N 2.218 122.598 120.400 -0.033 0.000 2.227 155 K HA 0.199 4.520 4.320 0.002 0.000 0.280 155 K C -0.265 176.316 176.600 -0.031 0.000 1.041 155 K CA -0.409 55.861 56.287 -0.028 0.000 0.905 155 K CB 0.738 33.218 32.500 -0.033 0.000 1.068 155 K HN 0.312 nan 8.250 nan 0.000 0.470 156 E N 4.680 124.865 120.200 -0.025 0.000 2.360 156 E HA 0.072 4.423 4.350 0.002 0.000 0.269 156 E C -0.824 175.760 176.600 -0.027 0.000 1.022 156 E CA -0.244 56.137 56.400 -0.032 0.000 0.887 156 E CB 0.625 30.303 29.700 -0.037 0.000 0.990 156 E HN 0.509 nan 8.360 nan 0.000 0.426 157 I N 5.016 125.572 120.570 -0.023 0.000 2.355 157 I HA 0.223 4.394 4.170 0.002 0.000 0.288 157 I C -0.220 175.884 176.117 -0.022 0.000 0.999 157 I CA -0.592 60.715 61.300 0.012 0.000 1.163 157 I CB 1.344 39.362 38.000 0.030 0.000 1.316 157 I HN 0.317 nan 8.210 nan 0.000 0.454 158 K N 5.939 126.328 120.400 -0.019 0.000 2.293 158 K HA 0.531 4.852 4.320 0.002 0.000 0.267 158 K C -0.989 175.619 176.600 0.013 0.000 1.010 158 K CA -0.612 55.639 56.287 -0.060 0.000 0.875 158 K CB 2.233 34.750 32.500 0.029 0.000 1.106 158 K HN 0.295 nan 8.250 nan 0.000 0.450 159 V N 3.420 123.254 119.914 -0.134 0.000 2.394 159 V HA 0.271 4.392 4.120 0.002 0.000 0.282 159 V C -0.901 175.058 176.094 -0.225 0.000 1.031 159 V CA -0.855 61.427 62.300 -0.031 0.000 0.881 159 V CB 0.415 32.220 31.823 -0.030 0.000 0.982 159 V HN 0.656 nan 8.190 nan 0.000 0.451 160 W N 2.728 123.976 121.300 -0.087 0.000 2.291 160 W HA 0.473 5.134 4.660 0.001 0.000 0.312 160 W C -0.003 176.484 176.519 -0.054 0.000 1.061 160 W CA -0.649 56.539 57.345 -0.262 0.000 1.296 160 W CB 0.798 29.913 29.460 -0.576 0.000 1.223 160 W HN 0.445 nan 8.180 nan 0.000 0.421 161 D N 2.140 122.607 120.400 0.112 0.000 2.359 161 D HA 0.122 4.763 4.640 0.002 0.000 0.230 161 D C 0.227 176.735 176.300 0.346 0.000 1.118 161 D CA -0.231 53.879 54.000 0.184 0.000 0.844 161 D CB 1.039 41.879 40.800 0.066 0.000 1.059 161 D HN 0.240 nan 8.370 nan 0.000 0.493 162 S N 1.898 117.835 115.700 0.395 0.000 4.120 162 S HA 0.052 4.523 4.470 0.002 0.000 0.215 162 S C 1.199 175.905 174.600 0.177 0.000 1.347 162 S CA -0.376 58.029 58.200 0.343 0.000 0.889 162 S CB -0.327 63.017 63.200 0.239 0.000 1.585 162 S HN 0.324 nan 8.310 nan 0.000 0.447 163 S N 1.300 117.103 115.700 0.172 0.000 2.527 163 S HA 0.085 4.556 4.470 0.002 0.000 0.222 163 S C 0.985 175.619 174.600 0.056 0.000 0.985 163 S CA 0.111 58.367 58.200 0.093 0.000 0.921 163 S CB -0.403 62.846 63.200 0.082 0.000 0.772 163 S HN 0.888 nan 8.310 nan 0.000 0.529 164 S N 0.494 116.224 115.700 0.050 0.000 2.795 164 S HA 0.507 4.978 4.470 0.002 0.000 0.308 164 S C 0.357 174.921 174.600 -0.060 0.000 1.098 164 S CA -0.698 57.502 58.200 -0.001 0.000 0.934 164 S CB 0.735 63.941 63.200 0.010 0.000 1.300 164 S HN -0.025 nan 8.310 nan 0.000 0.566 165 E N -0.153 119.996 120.200 -0.085 0.000 2.511 165 E HA 0.143 4.494 4.350 0.002 0.000 0.196 165 E C 0.169 176.652 176.600 -0.195 0.000 1.066 165 E CA 0.059 56.382 56.400 -0.129 0.000 0.871 165 E CB -0.399 29.237 29.700 -0.107 0.000 0.863 165 E HN 0.548 nan 8.360 nan 0.000 0.520 166 M N 1.856 121.313 119.600 -0.239 0.000 2.217 166 M HA 0.032 4.513 4.480 0.002 0.000 0.352 166 M C -0.328 175.573 176.300 -0.665 0.000 1.376 166 M CA 0.216 55.267 55.300 -0.414 0.000 1.107 166 M CB 0.382 32.727 32.600 -0.425 0.000 1.723 166 M HN -0.353 nan 8.290 nan 0.000 0.461 167 R N 5.539 125.679 120.500 -0.600 0.000 2.295 167 R HA 0.386 4.727 4.340 0.002 0.000 0.324 167 R C -1.386 174.522 176.300 -0.653 0.000 0.968 167 R CA -0.210 55.562 56.100 -0.546 0.000 0.837 167 R CB 0.367 30.460 30.300 -0.344 0.000 1.133 167 R HN 0.660 nan 8.270 nan 0.000 0.450 168 F N 1.851 121.671 119.950 -0.217 0.000 2.404 168 F HA 0.404 4.932 4.527 0.001 0.000 0.345 168 F C 0.576 176.067 175.800 -0.515 0.000 1.110 168 F CA -0.841 56.938 58.000 -0.369 0.000 1.130 168 F CB 1.375 40.214 39.000 -0.269 0.000 1.129 168 F HN -0.004 nan 8.300 nan 0.000 0.500 169 V N 3.537 123.090 119.914 -0.602 0.000 2.709 169 V HA 0.410 4.531 4.120 0.002 0.000 0.308 169 V C -0.514 175.143 176.094 -0.729 0.000 1.062 169 V CA -1.002 60.756 62.300 -0.903 0.000 0.901 169 V CB 1.840 32.559 31.823 -1.839 0.000 1.003 169 V HN 0.467 nan 8.190 nan 0.000 0.425 170 V N 4.873 124.505 119.914 -0.469 0.000 2.465 170 V HA 0.351 4.472 4.120 0.002 0.000 0.279 170 V C -0.151 175.928 176.094 -0.025 0.000 1.045 170 V CA -0.386 61.783 62.300 -0.219 0.000 0.938 170 V CB 1.456 33.223 31.823 -0.093 0.000 0.986 170 V HN 0.678 nan 8.190 nan 0.000 0.467 171 L N 9.593 130.900 121.223 0.139 0.000 2.270 171 L HA 0.544 4.885 4.340 0.002 0.000 0.286 171 L C -2.065 174.957 176.870 0.254 0.000 1.059 171 L CA -1.819 53.185 54.840 0.273 0.000 0.839 171 L CB 0.869 43.098 42.059 0.283 0.000 1.221 171 L HN 0.407 nan 8.230 nan 0.000 0.431 172 P HA 0.045 nan 4.420 nan 0.000 0.272 172 P C -0.867 176.734 177.300 0.502 0.000 1.223 172 P CA -0.283 63.021 63.100 0.341 0.000 0.784 172 P CB 0.691 32.580 31.700 0.315 0.000 0.923 173 Q N 0.724 120.722 119.800 0.330 0.000 2.392 173 Q HA 0.080 4.421 4.340 0.002 0.000 0.262 173 Q C 0.648 176.633 176.000 -0.024 0.000 1.003 173 Q CA 0.043 55.953 55.803 0.178 0.000 0.888 173 Q CB 0.578 29.372 28.738 0.094 0.000 1.260 173 Q HN 0.345 nan 8.270 nan 0.000 0.435 174 R N 3.292 123.470 120.500 -0.536 0.000 2.370 174 R HA 0.162 4.503 4.340 0.002 0.000 0.309 174 R C -2.252 173.665 176.300 -0.638 0.000 1.059 174 R CA -1.339 53.997 56.100 -1.272 0.000 0.981 174 R CB 0.238 29.632 30.300 -1.509 0.000 0.972 174 R HN 0.321 nan 8.270 nan 0.000 0.437 175 P HA -0.006 nan 4.420 nan 0.000 0.267 175 P C -1.001 176.084 177.300 -0.359 0.000 1.200 175 P CA 0.028 62.936 63.100 -0.320 0.000 0.772 175 P CB 0.881 32.432 31.700 -0.249 0.000 0.855 176 A N 2.281 124.955 122.820 -0.244 0.000 2.406 176 A HA 0.478 4.799 4.320 0.002 0.000 0.243 176 A C 1.346 178.774 177.584 -0.259 0.000 1.082 176 A CA 0.386 52.290 52.037 -0.222 0.000 0.786 176 A CB -0.965 17.955 19.000 -0.133 0.000 1.029 176 A HN 0.894 nan 8.150 nan 0.000 0.495 177 G N 0.065 108.722 108.800 -0.239 0.000 2.160 177 G HA2 -0.163 3.798 3.960 0.002 0.000 0.244 177 G HA3 -0.163 3.798 3.960 0.002 0.000 0.244 177 G C 0.487 175.115 174.900 -0.454 0.000 1.022 177 G CA 1.305 46.273 45.100 -0.220 0.000 0.741 177 G HN 2.158 nan 8.290 nan 0.000 0.508 178 T N -2.626 111.519 114.554 -0.682 0.000 3.252 178 T HA 0.385 4.736 4.350 0.002 0.000 0.286 178 T C 0.060 174.346 174.700 -0.690 0.000 1.013 178 T CA 0.165 61.450 62.100 -1.360 0.000 0.914 178 T CB 0.743 68.799 68.868 -1.354 0.000 1.131 178 T HN 0.111 nan 8.240 nan 0.000 0.529 179 D N 2.276 122.504 120.400 -0.287 0.000 2.487 179 D HA 0.384 5.025 4.640 0.002 0.000 0.243 179 D C 1.601 177.961 176.300 0.100 0.000 1.154 179 D CA 1.707 55.661 54.000 -0.077 0.000 0.876 179 D CB 0.476 41.254 40.800 -0.037 0.000 1.161 179 D HN 0.537 nan 8.370 nan 0.000 0.478 180 G N 1.647 110.513 108.800 0.110 0.000 2.168 180 G HA2 -0.284 3.677 3.960 0.002 0.000 0.263 180 G HA3 -0.284 3.677 3.960 0.002 0.000 0.263 180 G C 0.017 175.090 174.900 0.289 0.000 0.977 180 G CA -0.144 45.058 45.100 0.171 0.000 0.659 180 G HN 0.397 nan 8.290 nan 0.000 0.533 181 W N 2.010 123.322 121.300 0.020 0.000 2.137 181 W HA 0.534 5.195 4.660 0.001 0.000 0.344 181 W C 1.380 177.926 176.519 0.044 0.000 1.286 181 W CA -0.253 57.111 57.345 0.032 0.000 1.240 181 W CB 0.376 29.862 29.460 0.042 0.000 1.141 181 W HN 0.556 nan 8.180 nan 0.000 0.579 182 S N 0.677 116.499 115.700 0.204 0.000 2.614 182 S HA 0.125 4.596 4.470 0.002 0.000 0.265 182 S C 0.858 175.559 174.600 0.169 0.000 1.303 182 S CA -0.392 57.885 58.200 0.128 0.000 1.000 182 S CB 1.099 64.325 63.200 0.043 0.000 0.935 182 S HN 0.590 nan 8.310 nan 0.000 0.551 183 E N 0.513 120.784 120.200 0.118 0.000 2.110 183 E HA -0.210 4.141 4.350 0.002 0.000 0.193 183 E C 1.922 178.586 176.600 0.107 0.000 0.988 183 E CA 1.378 57.846 56.400 0.113 0.000 0.804 183 E CB -0.114 29.613 29.700 0.046 0.000 0.745 183 E HN 0.895 nan 8.360 nan 0.000 0.458 184 E N 1.053 121.296 120.200 0.072 0.000 2.077 184 E HA -0.228 4.123 4.350 0.002 0.000 0.193 184 E C 1.760 178.410 176.600 0.083 0.000 0.989 184 E CA 1.130 57.563 56.400 0.055 0.000 0.800 184 E CB 0.135 29.846 29.700 0.018 0.000 0.746 184 E HN 0.262 nan 8.360 nan 0.000 0.452 185 E N 0.334 120.588 120.200 0.089 0.000 2.072 185 E HA -0.162 4.189 4.350 0.002 0.000 0.191 185 E C 2.289 179.109 176.600 0.366 0.000 0.985 185 E CA 0.927 57.386 56.400 0.098 0.000 0.801 185 E CB -0.042 29.587 29.700 -0.119 0.000 0.750 185 E HN 0.321 nan 8.360 nan 0.000 0.452 186 L N 0.622 122.114 121.223 0.448 0.000 2.131 186 L HA -0.148 4.193 4.340 0.002 0.000 0.210 186 L C 2.532 179.630 176.870 0.379 0.000 1.092 186 L CA 0.787 55.939 54.840 0.521 0.000 0.759 186 L CB -0.404 41.971 42.059 0.527 0.000 0.903 186 L HN 0.146 nan 8.230 nan 0.000 0.435 187 A N 0.095 123.049 122.820 0.223 0.000 2.019 187 A HA -0.214 4.107 4.320 0.002 0.000 0.219 187 A C 2.383 180.052 177.584 0.140 0.000 1.164 187 A CA 2.032 54.143 52.037 0.123 0.000 0.644 187 A CB -0.907 18.137 19.000 0.075 0.000 0.805 187 A HN 0.535 nan 8.150 nan 0.000 0.449 188 T N -2.028 112.631 114.554 0.176 0.000 3.007 188 T HA 0.040 4.391 4.350 0.002 0.000 0.270 188 T C 1.459 176.268 174.700 0.181 0.000 1.107 188 T CA 1.313 63.507 62.100 0.157 0.000 1.118 188 T CB -0.406 68.551 68.868 0.148 0.000 0.889 188 T HN 0.366 nan 8.240 nan 0.000 0.506 189 L N 0.630 121.998 121.223 0.240 0.000 2.513 189 L HA 0.315 4.656 4.340 0.002 0.000 0.222 189 L C 0.333 177.332 176.870 0.216 0.000 1.096 189 L CA -0.214 54.770 54.840 0.240 0.000 0.857 189 L CB 0.147 42.384 42.059 0.297 0.000 1.026 189 L HN 0.130 nan 8.230 nan 0.000 0.469 190 V N 1.112 121.126 119.914 0.166 0.000 2.408 190 V HA 0.219 4.340 4.120 0.002 0.000 0.267 190 V C 0.537 176.675 176.094 0.074 0.000 1.047 190 V CA -0.295 62.055 62.300 0.084 0.000 0.937 190 V CB 0.786 32.574 31.823 -0.059 0.000 0.999 190 V HN 0.327 nan 8.190 nan 0.000 0.472 191 T N 1.816 116.416 114.554 0.076 0.000 2.942 191 T HA 0.432 4.783 4.350 0.002 0.000 0.289 191 T C 0.958 175.697 174.700 0.065 0.000 1.044 191 T CA -0.745 61.400 62.100 0.075 0.000 1.023 191 T CB 1.913 70.830 68.868 0.082 0.000 1.123 191 T HN 0.521 nan 8.240 nan 0.000 0.512 192 R N 0.311 120.860 120.500 0.081 0.000 2.091 192 R HA -0.141 4.200 4.340 0.002 0.000 0.238 192 R C 1.660 178.015 176.300 0.093 0.000 1.136 192 R CA 1.894 58.042 56.100 0.079 0.000 0.959 192 R CB -0.392 29.982 30.300 0.123 0.000 0.856 192 R HN 0.755 nan 8.270 nan 0.000 0.437 193 E N 0.389 120.666 120.200 0.128 0.000 2.110 193 E HA -0.151 4.200 4.350 0.002 0.000 0.193 193 E C 1.987 178.618 176.600 0.052 0.000 0.988 193 E CA 1.781 58.251 56.400 0.118 0.000 0.804 193 E CB -0.092 29.667 29.700 0.099 0.000 0.745 193 E HN 0.512 nan 8.360 nan 0.000 0.458 194 S N -0.341 115.387 115.700 0.046 0.000 2.453 194 S HA -0.080 4.391 4.470 0.002 0.000 0.231 194 S C 1.835 176.465 174.600 0.051 0.000 1.005 194 S CA 0.772 59.005 58.200 0.055 0.000 0.949 194 S CB -0.127 63.121 63.200 0.080 0.000 0.774 194 S HN 0.164 nan 8.310 nan 0.000 0.510 195 M N 0.162 119.765 119.600 0.004 0.000 2.509 195 M HA 0.371 4.853 4.480 0.002 0.000 0.250 195 M C 1.385 177.609 176.300 -0.126 0.000 1.132 195 M CA 0.496 55.745 55.300 -0.086 0.000 1.080 195 M CB -0.082 32.432 32.600 -0.143 0.000 1.408 195 M HN 0.314 nan 8.290 nan 0.000 0.484 196 I N -0.811 119.749 120.570 -0.017 0.000 3.035 196 I HA 0.110 4.281 4.170 0.002 0.000 0.271 196 I C 1.547 177.756 176.117 0.153 0.000 1.190 196 I CA 0.759 62.101 61.300 0.070 0.000 1.472 196 I CB 0.167 38.284 38.000 0.195 0.000 1.116 196 I HN 0.494 nan 8.210 nan 0.000 0.443 197 G N 0.938 109.819 108.800 0.134 0.000 2.179 197 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 197 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 197 G C 0.955 176.068 174.900 0.354 0.000 0.990 197 G CA 0.356 45.590 45.100 0.222 0.000 0.646 197 G HN 0.263 nan 8.290 nan 0.000 0.517 198 V N -2.392 117.574 119.914 0.086 0.000 3.217 198 V HA 0.485 4.606 4.120 0.002 0.000 0.264 198 V C 0.602 176.547 176.094 -0.249 0.000 1.135 198 V CA 1.583 63.717 62.300 -0.276 0.000 1.142 198 V CB -0.144 30.958 31.823 -1.202 0.000 0.754 198 V HN 0.477 nan 8.190 nan 0.000 0.484 199 E N 0.490 120.589 120.200 -0.169 0.000 2.412 199 E HA 0.481 4.832 4.350 0.002 0.000 0.279 199 E C -2.978 173.362 176.600 -0.434 0.000 0.984 199 E CA -1.984 54.151 56.400 -0.441 0.000 0.788 199 E CB 2.950 32.521 29.700 -0.215 0.000 1.277 199 E HN 0.122 nan 8.360 nan 0.000 0.455 200 P HA 0.249 nan 4.420 nan 0.000 0.281 200 P C -0.934 176.314 177.300 -0.086 0.000 1.281 200 P CA -0.397 62.536 63.100 -0.277 0.000 0.811 200 P CB 0.682 32.177 31.700 -0.342 0.000 1.154 201 A N 0.854 123.712 122.820 0.063 0.000 2.406 201 A HA 0.110 4.431 4.320 0.002 0.000 0.243 201 A C 0.375 177.998 177.584 0.066 0.000 1.082 201 A CA -0.186 51.932 52.037 0.134 0.000 0.786 201 A CB -0.537 18.658 19.000 0.325 0.000 1.029 201 A HN 0.431 nan 8.150 nan 0.000 0.495 202 K N 0.815 121.268 120.400 0.088 0.000 2.472 202 K HA 0.231 4.552 4.320 0.002 0.000 0.280 202 K C 0.569 177.192 176.600 0.039 0.000 1.028 202 K CA 0.366 56.691 56.287 0.063 0.000 1.045 202 K CB 0.318 32.875 32.500 0.095 0.000 0.902 202 K HN 0.761 nan 8.250 nan 0.000 0.478 203 A N 2.942 125.772 122.820 0.016 0.000 2.366 203 A HA 0.416 4.737 4.320 0.002 0.000 0.249 203 A C 0.075 177.670 177.584 0.018 0.000 1.084 203 A CA -0.491 51.543 52.037 -0.004 0.000 0.794 203 A CB 0.320 19.320 19.000 -0.001 0.000 1.034 203 A HN 0.591 nan 8.150 nan 0.000 0.491 204 V N 0.000 119.909 119.914 -0.008 0.000 2.409 204 V HA 0.000 4.121 4.120 0.002 0.000 0.244 204 V CA 0.000 62.324 62.300 0.040 0.000 1.235 204 V CB 0.000 31.872 31.823 0.082 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556