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 1uxm_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 T N -0.044 114.541 114.554 0.052 0.000 3.232 2 T HA 0.290 4.641 4.350 0.002 0.000 0.259 2 T C 0.244 175.006 174.700 0.104 0.000 0.987 2 T CA 0.887 63.031 62.100 0.074 0.000 1.096 2 T CB 0.050 68.957 68.868 0.064 0.000 1.131 2 T HN 0.578 nan 8.240 nan 0.000 0.445 3 K N 1.946 122.400 120.400 0.091 0.000 2.345 3 K HA 0.692 5.013 4.320 0.002 0.000 0.255 3 K C -1.180 175.463 176.600 0.072 0.000 0.934 3 K CA -0.673 55.681 56.287 0.111 0.000 0.801 3 K CB 2.869 35.435 32.500 0.109 0.000 1.137 3 K HN 0.178 nan 8.250 nan 0.000 0.424 4 V N -0.520 119.445 119.914 0.086 0.000 3.130 4 V HA 0.822 4.944 4.120 0.002 0.000 0.310 4 V C -1.455 174.687 176.094 0.079 0.000 1.158 4 V CA -0.705 61.617 62.300 0.038 0.000 1.029 4 V CB 2.081 33.866 31.823 -0.063 0.000 1.057 4 V HN 0.527 nan 8.190 nan 0.000 0.436 5 V N 1.684 121.622 119.914 0.039 0.000 3.120 5 V HA 0.830 4.951 4.120 0.002 0.000 0.303 5 V C -1.260 174.858 176.094 0.040 0.000 1.238 5 V CA 0.084 62.411 62.300 0.045 0.000 1.008 5 V CB 1.913 33.725 31.823 -0.018 0.000 1.064 5 V HN 1.654 nan 8.190 nan 0.000 0.434 6 C N 5.010 124.352 119.300 0.068 0.000 2.701 6 C HA 0.786 5.247 4.460 0.002 0.000 0.336 6 C C -1.040 173.965 174.990 0.025 0.000 1.123 6 C CA -0.295 58.752 59.018 0.047 0.000 1.326 6 C CB 0.973 28.783 27.740 0.116 0.000 1.833 6 C HN 0.827 nan 8.230 nan 0.000 0.473 7 V N 7.004 126.918 119.914 0.000 0.000 2.347 7 V HA 0.418 4.539 4.120 0.002 0.000 0.280 7 V C -0.390 175.699 176.094 -0.009 0.000 1.021 7 V CA -0.479 61.817 62.300 -0.008 0.000 0.847 7 V CB 1.130 32.944 31.823 -0.015 0.000 0.990 7 V HN 0.660 nan 8.190 nan 0.000 0.444 8 L N 6.624 127.844 121.223 -0.004 0.000 2.290 8 L HA 0.550 4.892 4.340 0.002 0.000 0.284 8 L C 0.275 177.132 176.870 -0.022 0.000 1.078 8 L CA 0.238 55.071 54.840 -0.011 0.000 0.815 8 L CB 0.623 42.685 42.059 0.005 0.000 1.162 8 L HN 0.597 nan 8.230 nan 0.000 0.435 9 K N 1.784 122.166 120.400 -0.029 0.000 2.512 9 K HA 0.865 5.186 4.320 0.002 0.000 0.263 9 K C -0.353 176.227 176.600 -0.034 0.000 0.966 9 K CA -0.869 55.401 56.287 -0.029 0.000 0.851 9 K CB 2.944 35.430 32.500 -0.024 0.000 1.395 9 K HN 0.704 nan 8.250 nan 0.000 0.440 10 G N 0.159 108.940 108.800 -0.030 0.000 2.706 10 G HA2 0.209 4.170 3.960 0.002 0.000 0.307 10 G HA3 0.209 4.170 3.960 0.002 0.000 0.307 10 G C -0.843 174.044 174.900 -0.021 0.000 1.307 10 G CA -0.417 44.664 45.100 -0.030 0.000 0.790 10 G HN 0.486 nan 8.290 nan 0.000 0.503 11 D N -0.864 119.526 120.400 -0.017 0.000 2.349 11 D HA 0.297 4.938 4.640 0.002 0.000 0.215 11 D C 1.362 177.657 176.300 -0.009 0.000 1.016 11 D CA 1.035 55.028 54.000 -0.011 0.000 0.870 11 D CB 0.640 41.436 40.800 -0.007 0.000 0.917 11 D HN 0.499 nan 8.370 nan 0.000 0.524 12 G N 0.140 108.933 108.800 -0.012 0.000 2.990 12 G HA2 0.352 4.313 3.960 0.002 0.000 0.208 12 G HA3 0.352 4.313 3.960 0.002 0.000 0.208 12 G C -1.709 173.182 174.900 -0.015 0.000 1.334 12 G CA -0.668 44.426 45.100 -0.010 0.000 1.024 12 G HN -0.104 nan 8.290 nan 0.000 0.574 13 P HA 0.196 nan 4.420 nan 0.000 0.249 13 P C 0.077 177.358 177.300 -0.031 0.000 1.229 13 P CA -0.116 62.972 63.100 -0.020 0.000 0.788 13 P CB 0.315 32.005 31.700 -0.017 0.000 1.072 14 V N 2.431 122.322 119.914 -0.038 0.000 2.488 14 V HA 0.206 4.328 4.120 0.002 0.000 0.277 14 V C 0.410 176.478 176.094 -0.043 0.000 1.046 14 V CA 0.157 62.424 62.300 -0.054 0.000 0.986 14 V CB 0.230 32.009 31.823 -0.074 0.000 0.989 14 V HN 0.247 nan 8.190 nan 0.000 0.475 15 Q N 4.140 123.915 119.800 -0.042 0.000 2.391 15 Q HA 0.836 5.177 4.340 0.002 0.000 0.279 15 Q C -0.603 175.379 176.000 -0.031 0.000 1.028 15 Q CA -0.775 55.009 55.803 -0.032 0.000 0.836 15 Q CB 2.719 31.442 28.738 -0.026 0.000 1.414 15 Q HN 0.769 nan 8.270 nan 0.000 0.397 16 G N 0.937 109.723 108.800 -0.023 0.000 2.550 16 G HA2 0.598 4.559 3.960 0.002 0.000 0.293 16 G HA3 0.598 4.559 3.960 0.002 0.000 0.293 16 G C -1.766 173.122 174.900 -0.020 0.000 1.402 16 G CA -0.847 44.239 45.100 -0.023 0.000 0.784 16 G HN 0.580 nan 8.290 nan 0.000 0.482 17 I N 0.784 121.334 120.570 -0.034 0.000 2.512 17 I HA 0.404 4.576 4.170 0.002 0.000 0.287 17 I C -1.044 175.017 176.117 -0.094 0.000 1.069 17 I CA -0.743 60.526 61.300 -0.051 0.000 1.056 17 I CB 2.076 40.040 38.000 -0.061 0.000 1.229 17 I HN 0.146 nan 8.210 nan 0.000 0.429 18 I N 5.255 125.775 120.570 -0.082 0.000 2.418 18 I HA 0.349 4.521 4.170 0.002 0.000 0.287 18 I C -0.408 175.544 176.117 -0.275 0.000 1.008 18 I CA -0.649 60.547 61.300 -0.172 0.000 1.104 18 I CB 1.489 39.485 38.000 -0.007 0.000 1.264 18 I HN 0.571 nan 8.210 nan 0.000 0.438 19 N N 5.717 124.013 118.700 -0.673 0.000 2.489 19 N HA 0.687 5.429 4.740 0.002 0.000 0.284 19 N C -1.261 173.809 175.510 -0.733 0.000 1.158 19 N CA -0.249 52.331 53.050 -0.782 0.000 0.965 19 N CB 1.279 38.791 38.487 -1.626 0.000 1.195 19 N HN 0.226 nan 8.380 nan 0.000 0.506 20 F N -0.139 119.622 119.950 -0.314 0.000 2.578 20 F HA 0.450 4.979 4.527 0.003 0.000 0.311 20 F C -0.050 175.831 175.800 0.135 0.000 1.094 20 F CA -0.754 57.241 58.000 -0.008 0.000 0.923 20 F CB 2.015 41.024 39.000 0.014 0.000 1.230 20 F HN 0.363 nan 8.300 nan 0.000 0.450 21 E N 2.034 122.514 120.200 0.465 0.000 2.308 21 E HA 0.344 4.695 4.350 0.002 0.000 0.275 21 E C -1.878 174.876 176.600 0.257 0.000 0.890 21 E CA -0.681 55.934 56.400 0.359 0.000 0.754 21 E CB 2.269 32.229 29.700 0.433 0.000 1.207 21 E HN 0.730 nan 8.360 nan 0.000 0.426 22 Q N 4.236 124.143 119.800 0.179 0.000 2.337 22 Q HA 0.249 4.590 4.340 0.002 0.000 0.260 22 Q C -0.160 175.896 176.000 0.093 0.000 0.982 22 Q CA -0.329 55.553 55.803 0.131 0.000 0.734 22 Q CB 1.175 29.987 28.738 0.122 0.000 1.272 22 Q HN 0.577 nan 8.270 nan 0.000 0.461 23 K N 1.163 121.609 120.400 0.076 0.000 2.097 23 K HA -0.051 4.270 4.320 0.002 0.000 0.206 23 K C 0.010 176.636 176.600 0.044 0.000 1.049 23 K CA 1.061 57.380 56.287 0.053 0.000 0.933 23 K CB 0.378 32.901 32.500 0.038 0.000 0.717 23 K HN 0.467 nan 8.250 nan 0.000 0.442 24 E N -0.138 120.088 120.200 0.043 0.000 2.293 24 E HA 0.053 4.405 4.350 0.002 0.000 0.270 24 E C -1.121 175.499 176.600 0.033 0.000 0.879 24 E CA -0.306 56.114 56.400 0.033 0.000 0.756 24 E CB 2.002 31.718 29.700 0.025 0.000 1.208 24 E HN -0.089 nan 8.360 nan 0.000 0.428 25 S N 3.376 119.091 115.700 0.026 0.000 4.051 25 S HA 0.089 4.560 4.470 0.002 0.000 0.215 25 S C 0.144 174.752 174.600 0.013 0.000 1.289 25 S CA 0.344 58.557 58.200 0.022 0.000 0.907 25 S CB -0.709 62.501 63.200 0.017 0.000 1.603 25 S HN 0.487 nan 8.310 nan 0.000 0.453 26 N N 0.976 119.685 118.700 0.015 0.000 2.501 26 N HA 0.027 4.768 4.740 0.002 0.000 0.310 26 N C 0.646 176.164 175.510 0.013 0.000 0.704 26 N CA 0.469 53.521 53.050 0.004 0.000 0.777 26 N CB -0.584 37.905 38.487 0.003 0.000 2.418 26 N HN 0.531 nan 8.380 nan 0.000 1.244 27 G N 1.664 110.481 108.800 0.029 0.000 2.736 27 G HA2 0.589 4.551 3.960 0.002 0.000 0.229 27 G HA3 0.589 4.551 3.960 0.002 0.000 0.229 27 G C -2.753 172.182 174.900 0.059 0.000 1.380 27 G CA -0.750 44.373 45.100 0.037 0.000 1.040 27 G HN -0.144 nan 8.290 nan 0.000 0.568 28 P HA 0.230 nan 4.420 nan 0.000 0.265 28 P C -0.598 176.763 177.300 0.103 0.000 1.187 28 P CA -0.085 63.060 63.100 0.075 0.000 0.766 28 P CB 0.985 32.719 31.700 0.056 0.000 0.820 29 V N 4.035 124.031 119.914 0.136 0.000 2.409 29 V HA 0.282 4.404 4.120 0.002 0.000 0.291 29 V C 0.410 176.622 176.094 0.197 0.000 1.020 29 V CA -0.639 61.775 62.300 0.190 0.000 0.848 29 V CB 1.388 33.357 31.823 0.244 0.000 0.990 29 V HN 0.420 nan 8.190 nan 0.000 0.430 30 K N 3.897 124.431 120.400 0.222 0.000 2.258 30 K HA 0.626 4.947 4.320 0.002 0.000 0.284 30 K C -0.983 175.838 176.600 0.369 0.000 1.051 30 K CA -0.313 56.115 56.287 0.235 0.000 0.923 30 K CB 1.574 34.157 32.500 0.138 0.000 1.046 30 K HN 0.554 nan 8.250 nan 0.000 0.474 31 V N 6.436 126.500 119.914 0.250 0.000 2.483 31 V HA 0.772 4.894 4.120 0.002 0.000 0.297 31 V C -1.922 174.279 176.094 0.180 0.000 1.027 31 V CA -0.364 61.950 62.300 0.023 0.000 0.855 31 V CB 0.499 32.020 31.823 -0.503 0.000 0.995 31 V HN 0.935 nan 8.190 nan 0.000 0.424 32 W N 4.979 126.160 121.300 -0.198 0.000 3.137 32 W HA 0.979 5.640 4.660 0.002 0.000 0.324 32 W C -0.405 176.054 176.519 -0.101 0.000 1.253 32 W CA -0.144 57.127 57.345 -0.123 0.000 1.183 32 W CB 0.915 30.329 29.460 -0.076 0.000 1.424 32 W HN 1.224 nan 8.180 nan 0.000 0.566 33 G N 0.475 109.259 108.800 -0.027 0.000 2.398 33 G HA2 0.436 4.397 3.960 0.002 0.000 0.251 33 G HA3 0.436 4.397 3.960 0.002 0.000 0.251 33 G C -1.572 173.299 174.900 -0.048 0.000 1.277 33 G CA -0.216 44.810 45.100 -0.124 0.000 0.927 33 G HN 1.171 nan 8.290 nan 0.000 0.477 34 S N -0.953 114.709 115.700 -0.064 0.000 2.536 34 S HA 0.776 5.248 4.470 0.002 0.000 0.271 34 S C -1.214 173.351 174.600 -0.057 0.000 1.134 34 S CA -0.651 57.518 58.200 -0.052 0.000 0.897 34 S CB 1.077 64.260 63.200 -0.027 0.000 1.094 34 S HN 0.774 nan 8.310 nan 0.000 0.473 35 I N 4.253 124.782 120.570 -0.069 0.000 2.498 35 I HA 0.501 4.672 4.170 0.002 0.000 0.290 35 I C -0.270 175.806 176.117 -0.069 0.000 1.032 35 I CA -0.804 60.455 61.300 -0.067 0.000 1.073 35 I CB 2.210 40.158 38.000 -0.085 0.000 1.251 35 I HN 0.653 nan 8.210 nan 0.000 0.426 36 K N 2.811 123.176 120.400 -0.059 0.000 2.313 36 K HA 0.848 5.170 4.320 0.002 0.000 0.235 36 K C 0.580 177.143 176.600 -0.063 0.000 1.035 36 K CA -0.434 55.821 56.287 -0.054 0.000 0.868 36 K CB 1.831 34.310 32.500 -0.036 0.000 1.232 36 K HN 0.737 nan 8.250 nan 0.000 0.459 37 G N -0.089 108.680 108.800 -0.052 0.000 2.157 37 G HA2 -0.211 3.751 3.960 0.002 0.000 0.248 37 G HA3 -0.211 3.751 3.960 0.002 0.000 0.248 37 G C -0.330 174.529 174.900 -0.067 0.000 0.979 37 G CA 0.263 45.333 45.100 -0.050 0.000 0.650 37 G HN 0.341 nan 8.290 nan 0.000 0.529 38 L N 1.467 122.632 121.223 -0.096 0.000 2.360 38 L HA 0.619 4.961 4.340 0.002 0.000 0.271 38 L C 1.387 178.255 176.870 -0.004 0.000 1.057 38 L CA -0.448 54.303 54.840 -0.148 0.000 0.803 38 L CB 1.426 43.277 42.059 -0.347 0.000 1.207 38 L HN 0.305 nan 8.230 nan 0.000 0.445 39 T N -1.614 113.008 114.554 0.113 0.000 2.930 39 T HA 0.063 4.415 4.350 0.002 0.000 0.306 39 T C 0.086 174.913 174.700 0.212 0.000 1.045 39 T CA -0.686 61.512 62.100 0.163 0.000 1.134 39 T CB 0.726 69.697 68.868 0.173 0.000 0.961 39 T HN 0.639 nan 8.240 nan 0.000 0.545 40 E N 1.349 121.613 120.200 0.105 0.000 2.529 40 E HA 0.367 4.718 4.350 0.002 0.000 0.259 40 E C 0.782 177.427 176.600 0.074 0.000 0.966 40 E CA 0.870 57.318 56.400 0.080 0.000 0.937 40 E CB -0.477 29.248 29.700 0.041 0.000 0.923 40 E HN 1.119 nan 8.360 nan 0.000 0.468 41 G N 2.353 111.195 108.800 0.069 0.000 2.331 41 G HA2 -0.105 3.856 3.960 0.002 0.000 0.479 41 G HA3 -0.105 3.856 3.960 0.002 0.000 0.479 41 G C -1.466 173.439 174.900 0.007 0.000 1.262 41 G CA -0.719 44.388 45.100 0.011 0.000 1.029 41 G HN 0.447 nan 8.290 nan 0.000 0.487 42 L N 1.789 122.963 121.223 -0.081 0.000 2.397 42 L HA 0.566 4.907 4.340 0.002 0.000 0.271 42 L C 0.465 177.168 176.870 -0.278 0.000 1.148 42 L CA -0.086 54.706 54.840 -0.081 0.000 0.825 42 L CB 0.548 42.577 42.059 -0.050 0.000 1.117 42 L HN 0.618 nan 8.230 nan 0.000 0.456 43 H N 1.407 120.494 119.070 0.029 0.000 2.759 43 H HA 0.328 4.885 4.556 0.002 0.000 0.354 43 H C 0.043 175.420 175.328 0.082 0.000 1.074 43 H CA -0.692 55.392 56.048 0.060 0.000 1.226 43 H CB 1.880 31.670 29.762 0.047 0.000 1.648 43 H HN 0.727 nan 8.280 nan 0.000 0.529 44 G N 1.577 110.495 108.800 0.198 0.000 2.414 44 G HA2 0.201 4.162 3.960 0.002 0.000 0.236 44 G HA3 0.201 4.162 3.960 0.002 0.000 0.236 44 G C -0.976 173.943 174.900 0.032 0.000 1.293 44 G CA 0.172 45.321 45.100 0.082 0.000 0.869 44 G HN 0.375 nan 8.290 nan 0.000 0.556 45 F N 2.511 122.210 119.950 -0.418 0.000 2.745 45 F HA 0.476 5.004 4.527 0.003 0.000 0.343 45 F C -0.470 175.252 175.800 -0.130 0.000 1.196 45 F CA -0.894 56.989 58.000 -0.195 0.000 1.021 45 F CB 1.037 40.021 39.000 -0.026 0.000 1.297 45 F HN 0.645 nan 8.300 nan 0.000 0.486 46 H N 2.956 122.014 119.070 -0.021 0.000 2.980 46 H HA 0.669 5.227 4.556 0.002 0.000 0.367 46 H C -1.310 173.987 175.328 -0.051 0.000 1.206 46 H CA -1.523 54.482 56.048 -0.072 0.000 1.126 46 H CB 2.308 31.974 29.762 -0.160 0.000 1.838 46 H HN 0.218 nan 8.280 nan 0.000 0.552 47 V N 2.800 122.768 119.914 0.090 0.000 2.364 47 V HA 0.100 4.221 4.120 0.002 0.000 0.272 47 V C 0.207 176.395 176.094 0.157 0.000 1.036 47 V CA -0.428 61.924 62.300 0.087 0.000 0.880 47 V CB 0.192 32.046 31.823 0.052 0.000 0.991 47 V HN 0.714 nan 8.190 nan 0.000 0.460 48 H N 2.791 121.862 119.070 0.003 0.000 2.505 48 H HA 0.194 4.751 4.556 0.002 0.000 0.355 48 H C 0.900 176.153 175.328 -0.125 0.000 1.179 48 H CA -0.325 55.732 56.048 0.015 0.000 1.343 48 H CB 2.140 31.936 29.762 0.058 0.000 1.501 48 H HN 0.740 nan 8.280 nan 0.000 0.569 49 E N 1.983 122.078 120.200 -0.175 0.000 2.051 49 E HA -0.110 4.241 4.350 0.002 0.000 0.192 49 E C -0.458 175.819 176.600 -0.538 0.000 0.991 49 E CA 1.018 57.134 56.400 -0.474 0.000 0.799 49 E CB 0.264 29.464 29.700 -0.833 0.000 0.748 49 E HN 0.261 nan 8.360 nan 0.000 0.449 50 F N -0.696 119.257 119.950 0.006 0.000 2.443 50 F HA 0.437 4.965 4.527 0.001 0.000 0.335 50 F C 0.904 176.680 175.800 -0.041 0.000 1.104 50 F CA -0.908 57.075 58.000 -0.028 0.000 1.013 50 F CB 1.742 40.739 39.000 -0.006 0.000 1.136 50 F HN -0.142 nan 8.300 nan 0.000 0.470 51 G N 1.182 110.059 108.800 0.130 0.000 3.741 51 G HA2 0.143 4.104 3.960 0.002 0.000 0.263 51 G HA3 0.143 4.104 3.960 0.002 0.000 0.263 51 G C -0.889 174.038 174.900 0.045 0.000 1.175 51 G CA -0.141 44.981 45.100 0.036 0.000 1.642 51 G HN 0.509 nan 8.290 nan 0.000 0.644 52 D N 0.164 120.614 120.400 0.083 0.000 2.440 52 D HA 0.103 4.745 4.640 0.002 0.000 0.239 52 D C 0.120 176.439 176.300 0.031 0.000 1.084 52 D CA -0.629 53.396 54.000 0.042 0.000 0.843 52 D CB 0.765 41.584 40.800 0.032 0.000 1.097 52 D HN 0.224 nan 8.370 nan 0.000 0.531 53 N N 2.556 121.259 118.700 0.006 0.000 2.238 53 N HA -0.058 4.684 4.740 0.002 0.000 0.222 53 N C 0.975 176.481 175.510 -0.006 0.000 1.133 53 N CA 0.081 53.129 53.050 -0.003 0.000 0.854 53 N CB 0.482 38.961 38.487 -0.012 0.000 1.041 53 N HN 0.414 nan 8.380 nan 0.000 0.510 54 T N -2.708 111.842 114.554 -0.007 0.000 2.929 54 T HA 0.018 4.370 4.350 0.002 0.000 0.271 54 T C 1.069 175.765 174.700 -0.008 0.000 1.085 54 T CA 0.834 62.927 62.100 -0.012 0.000 1.125 54 T CB 0.009 68.865 68.868 -0.019 0.000 0.874 54 T HN 0.178 nan 8.240 nan 0.000 0.494 55 A N 0.334 123.153 122.820 -0.002 0.000 3.105 55 A HA 0.750 5.071 4.320 0.002 0.000 0.297 55 A C 1.171 178.756 177.584 0.001 0.000 0.977 55 A CA -0.044 51.994 52.037 0.001 0.000 1.020 55 A CB -0.624 18.379 19.000 0.005 0.000 1.098 55 A HN 1.090 nan 8.150 nan 0.000 0.497 56 G N -0.405 108.392 108.800 -0.005 0.000 2.574 56 G HA2 -0.363 3.598 3.960 0.002 0.000 0.286 56 G HA3 -0.363 3.598 3.960 0.002 0.000 0.286 56 G C 1.131 176.021 174.900 -0.016 0.000 1.212 56 G CA 0.302 45.395 45.100 -0.012 0.000 0.979 56 G HN 0.918 nan 8.290 nan 0.000 0.557 57 c N 0.540 119.123 118.600 -0.029 0.000 2.481 57 c HA 0.206 4.777 4.570 0.002 0.000 0.275 57 c C 3.113 177.190 174.090 -0.021 0.000 1.419 57 c CA 1.691 57.988 56.329 -0.054 0.000 1.773 57 c CB -1.416 41.036 42.510 -0.097 0.000 1.862 57 c HN 0.817 nan 8.230 nan 0.000 0.530 58 T N 1.675 116.235 114.554 0.010 0.000 2.788 58 T HA -0.141 4.211 4.350 0.002 0.000 0.268 58 T C 1.882 176.627 174.700 0.075 0.000 1.044 58 T CA 2.022 64.148 62.100 0.044 0.000 1.139 58 T CB -0.306 68.584 68.868 0.037 0.000 0.867 58 T HN 0.754 nan 8.240 nan 0.000 0.454 59 S N 1.407 117.144 115.700 0.063 0.000 2.561 59 S HA 0.285 4.757 4.470 0.002 0.000 0.225 59 S C 2.197 176.901 174.600 0.173 0.000 0.977 59 S CA 0.412 58.665 58.200 0.089 0.000 0.926 59 S CB -0.312 62.911 63.200 0.039 0.000 0.769 59 S HN 0.489 nan 8.310 nan 0.000 0.533 60 A N 1.610 124.519 122.820 0.149 0.000 2.121 60 A HA 0.462 4.784 4.320 0.002 0.000 0.218 60 A C 1.599 179.356 177.584 0.287 0.000 1.154 60 A CA 0.809 52.962 52.037 0.192 0.000 0.679 60 A CB -1.264 17.771 19.000 0.057 0.000 0.795 60 A HN 1.385 nan 8.150 nan 0.000 0.458 61 G N -1.161 107.823 108.800 0.308 0.000 2.632 61 G HA2 -0.123 3.838 3.960 0.002 0.000 0.224 61 G HA3 -0.123 3.838 3.960 0.002 0.000 0.224 61 G C -2.604 172.408 174.900 0.188 0.000 1.341 61 G CA -0.201 45.059 45.100 0.265 0.000 0.880 61 G HN 0.522 nan 8.290 nan 0.000 0.566 62 P HA 0.346 nan 4.420 nan 0.000 0.306 62 P C -0.269 176.839 177.300 -0.320 0.000 1.309 62 P CA -0.579 62.418 63.100 -0.171 0.000 0.759 62 P CB 0.455 32.029 31.700 -0.209 0.000 1.314 63 H N -1.132 117.599 119.070 -0.564 0.000 2.848 63 H HA 0.059 4.617 4.556 0.002 0.000 0.341 63 H C 0.067 175.185 175.328 -0.350 0.000 1.060 63 H CA -0.675 55.043 56.048 -0.549 0.000 1.444 63 H CB -0.060 29.431 29.762 -0.452 0.000 1.446 63 H HN 0.256 nan 8.280 nan 0.000 0.583 64 F N 3.530 123.338 119.950 -0.237 0.000 2.593 64 F HA -0.073 4.455 4.527 0.002 0.000 0.393 64 F C 0.221 175.894 175.800 -0.212 0.000 1.037 64 F CA -0.183 57.680 58.000 -0.229 0.000 1.195 64 F CB -0.150 38.750 39.000 -0.166 0.000 1.034 64 F HN 0.516 nan 8.300 nan 0.000 0.552 65 N N 7.722 126.127 118.700 -0.491 0.000 2.673 65 N HA 0.301 5.043 4.740 0.002 0.000 0.265 65 N C -2.213 173.037 175.510 -0.434 0.000 1.709 65 N CA -1.296 51.470 53.050 -0.473 0.000 0.792 65 N CB 0.550 38.806 38.487 -0.385 0.000 1.286 65 N HN 0.230 nan 8.380 nan 0.000 0.506 66 P HA -0.018 nan 4.420 nan 0.000 0.223 66 P C 0.888 178.064 177.300 -0.206 0.000 1.151 66 P CA 0.697 63.587 63.100 -0.350 0.000 0.787 66 P CB 0.536 32.006 31.700 -0.384 0.000 0.788 67 L N -1.018 120.070 121.223 -0.226 0.000 2.592 67 L HA 0.142 4.484 4.340 0.002 0.000 0.227 67 L C 0.424 177.254 176.870 -0.066 0.000 1.127 67 L CA 0.001 54.779 54.840 -0.105 0.000 0.884 67 L CB -0.691 41.317 42.059 -0.085 0.000 1.065 67 L HN -0.144 nan 8.230 nan 0.000 0.457 68 S N 0.648 116.302 115.700 -0.076 0.000 3.706 68 S HA -0.169 4.303 4.470 0.002 0.000 0.363 68 S C 0.486 175.087 174.600 0.001 0.000 0.999 68 S CA 0.663 58.842 58.200 -0.035 0.000 1.143 68 S CB -1.141 62.043 63.200 -0.026 0.000 0.902 68 S HN 0.489 nan 8.310 nan 0.000 0.476 69 R N 0.683 121.203 120.500 0.033 0.000 2.700 69 R HA 0.505 4.846 4.340 0.002 0.000 0.253 69 R C 0.387 176.739 176.300 0.086 0.000 1.091 69 R CA -0.937 55.184 56.100 0.034 0.000 1.104 69 R CB 0.794 31.087 30.300 -0.011 0.000 1.202 69 R HN 0.250 nan 8.270 nan 0.000 0.532 70 K N 0.466 120.853 120.400 -0.021 0.000 2.098 70 K HA 0.150 4.471 4.320 0.002 0.000 0.244 70 K C -0.180 176.181 176.600 -0.397 0.000 1.014 70 K CA -0.690 55.560 56.287 -0.061 0.000 0.917 70 K CB 0.528 33.001 32.500 -0.045 0.000 1.072 70 K HN 0.473 nan 8.250 nan 0.000 0.477 71 H N -0.790 117.934 119.070 -0.578 0.000 2.815 71 H HA 0.298 4.856 4.556 0.002 0.000 0.350 71 H C -0.044 175.085 175.328 -0.332 0.000 1.080 71 H CA 1.079 56.684 56.048 -0.738 0.000 1.433 71 H CB 0.674 30.232 29.762 -0.341 0.000 1.432 71 H HN 0.707 nan 8.280 nan 0.000 0.592 72 G N 1.731 109.989 108.800 -0.904 0.000 2.706 72 G HA2 0.483 4.445 3.960 0.002 0.000 0.307 72 G HA3 0.483 4.445 3.960 0.002 0.000 0.307 72 G C -0.440 174.142 174.900 -0.530 0.000 1.307 72 G CA -0.517 44.261 45.100 -0.536 0.000 0.790 72 G HN 0.894 nan 8.290 nan 0.000 0.503 73 G N -0.858 107.801 108.800 -0.235 0.000 2.528 73 G HA2 0.545 4.506 3.960 0.002 0.000 0.289 73 G HA3 0.545 4.506 3.960 0.002 0.000 0.289 73 G C -1.115 173.733 174.900 -0.088 0.000 1.192 73 G CA -0.935 44.096 45.100 -0.116 0.000 0.921 73 G HN 0.324 nan 8.290 nan 0.000 0.512 74 P HA -0.048 nan 4.420 nan 0.000 0.222 74 P C 1.238 178.539 177.300 0.002 0.000 1.147 74 P CA 0.989 64.095 63.100 0.010 0.000 0.790 74 P CB 0.311 32.047 31.700 0.059 0.000 0.780 75 K N -0.620 119.776 120.400 -0.006 0.000 2.379 75 K HA 0.094 4.416 4.320 0.002 0.000 0.194 75 K C 0.239 176.827 176.600 -0.019 0.000 1.031 75 K CA 0.248 56.532 56.287 -0.005 0.000 1.037 75 K CB -0.285 32.215 32.500 0.001 0.000 0.824 75 K HN 0.251 nan 8.250 nan 0.000 0.516 76 D N 1.420 121.795 120.400 -0.041 0.000 2.382 76 D HA -0.035 4.607 4.640 0.002 0.000 0.245 76 D C 1.206 177.477 176.300 -0.048 0.000 1.120 76 D CA 0.105 54.074 54.000 -0.052 0.000 0.890 76 D CB 1.371 42.120 40.800 -0.084 0.000 1.201 76 D HN 0.132 nan 8.370 nan 0.000 0.433 77 E N 1.235 121.413 120.200 -0.038 0.000 2.106 77 E HA -0.207 4.144 4.350 0.002 0.000 0.192 77 E C 0.128 176.701 176.600 -0.046 0.000 0.984 77 E CA 0.748 57.130 56.400 -0.030 0.000 0.806 77 E CB 0.251 29.939 29.700 -0.021 0.000 0.750 77 E HN 0.296 nan 8.360 nan 0.000 0.458 78 E N 0.681 120.843 120.200 -0.062 0.000 1.996 78 E HA 0.158 4.509 4.350 0.002 0.000 0.280 78 E C -1.016 175.498 176.600 -0.144 0.000 1.092 78 E CA -0.254 56.095 56.400 -0.084 0.000 0.862 78 E CB 0.331 29.985 29.700 -0.075 0.000 1.066 78 E HN 0.275 nan 8.360 nan 0.000 0.396 79 R N 1.571 121.977 120.500 -0.158 0.000 2.712 79 R HA 0.404 4.745 4.340 0.002 0.000 0.272 79 R C -1.136 175.055 176.300 -0.182 0.000 1.032 79 R CA -0.845 55.099 56.100 -0.260 0.000 0.874 79 R CB 0.369 30.541 30.300 -0.212 0.000 1.256 79 R HN 0.384 nan 8.270 nan 0.000 0.468 80 H N -0.155 118.850 119.070 -0.109 0.000 2.615 80 H HA 0.101 4.659 4.556 0.002 0.000 0.363 80 H C 1.103 176.327 175.328 -0.173 0.000 1.148 80 H CA -0.130 55.840 56.048 -0.130 0.000 1.401 80 H CB 1.824 31.560 29.762 -0.043 0.000 1.461 80 H HN 0.428 nan 8.280 nan 0.000 0.588 81 V N 2.834 122.641 119.914 -0.177 0.000 2.380 81 V HA -0.195 3.926 4.120 0.002 0.000 0.251 81 V C 1.890 177.974 176.094 -0.017 0.000 1.063 81 V CA 2.518 64.686 62.300 -0.221 0.000 1.055 81 V CB -0.844 30.617 31.823 -0.602 0.000 0.657 81 V HN 0.988 nan 8.190 nan 0.000 0.455 82 G N -0.797 108.020 108.800 0.030 0.000 3.026 82 G HA2 -0.012 3.950 3.960 0.002 0.000 0.208 82 G HA3 -0.012 3.950 3.960 0.002 0.000 0.208 82 G C 0.157 175.079 174.900 0.037 0.000 1.169 82 G CA 0.149 45.300 45.100 0.086 0.000 0.788 82 G HN 0.555 nan 8.290 nan 0.000 0.533 83 D N 0.958 121.381 120.400 0.038 0.000 2.435 83 D HA 0.194 4.835 4.640 0.002 0.000 0.230 83 D C 1.184 177.556 176.300 0.121 0.000 1.215 83 D CA -0.027 53.995 54.000 0.037 0.000 0.947 83 D CB 1.146 41.874 40.800 -0.120 0.000 1.048 83 D HN 0.143 nan 8.370 nan 0.000 0.512 84 L N 1.146 122.511 121.223 0.235 0.000 2.628 84 L HA 0.242 4.583 4.340 0.002 0.000 0.229 84 L C 1.519 178.567 176.870 0.296 0.000 1.137 84 L CA -0.204 54.791 54.840 0.260 0.000 0.909 84 L CB -0.319 41.925 42.059 0.308 0.000 1.137 84 L HN 0.510 nan 8.230 nan 0.000 0.470 85 G N 0.713 109.694 108.800 0.301 0.000 2.498 85 G HA2 -0.237 3.725 3.960 0.002 0.000 0.245 85 G HA3 -0.237 3.725 3.960 0.002 0.000 0.245 85 G C -0.386 174.663 174.900 0.248 0.000 1.204 85 G CA -0.522 44.720 45.100 0.237 0.000 0.933 85 G HN 0.238 nan 8.290 nan 0.000 0.574 86 N N -0.155 118.640 118.700 0.157 0.000 2.404 86 N HA 0.671 5.413 4.740 0.002 0.000 0.297 86 N C 0.107 175.629 175.510 0.021 0.000 1.163 86 N CA 0.272 53.388 53.050 0.111 0.000 0.864 86 N CB 2.131 40.663 38.487 0.075 0.000 1.247 86 N HN 1.283 nan 8.380 nan 0.000 0.510 87 V N -1.870 118.018 119.914 -0.043 0.000 3.019 87 V HA 0.727 4.848 4.120 0.002 0.000 0.317 87 V C -0.058 176.016 176.094 -0.033 0.000 1.094 87 V CA -0.517 61.690 62.300 -0.155 0.000 1.000 87 V CB 1.664 33.231 31.823 -0.426 0.000 1.060 87 V HN 0.546 nan 8.190 nan 0.000 0.443 88 T N 2.529 117.058 114.554 -0.041 0.000 2.786 88 T HA 0.778 5.129 4.350 0.002 0.000 0.283 88 T C -0.021 174.687 174.700 0.013 0.000 0.992 88 T CA 0.085 62.192 62.100 0.011 0.000 0.954 88 T CB 1.240 70.106 68.868 -0.004 0.000 0.934 88 T HN 1.324 nan 8.240 nan 0.000 0.440 89 A N 3.295 126.156 122.820 0.068 0.000 2.310 89 A HA 0.670 4.992 4.320 0.002 0.000 0.299 89 A C 0.276 177.879 177.584 0.031 0.000 1.147 89 A CA -0.835 51.224 52.037 0.037 0.000 0.818 89 A CB 0.358 19.389 19.000 0.052 0.000 1.096 89 A HN 0.863 nan 8.150 nan 0.000 0.495 90 D N 0.647 121.053 120.400 0.010 0.000 2.478 90 D HA 0.130 4.772 4.640 0.002 0.000 0.269 90 D C 1.002 177.310 176.300 0.013 0.000 1.232 90 D CA -0.229 53.776 54.000 0.009 0.000 1.059 90 D CB 0.388 41.188 40.800 0.000 0.000 1.104 90 D HN 0.534 nan 8.370 nan 0.000 0.566 91 K N -1.108 119.298 120.400 0.009 0.000 2.442 91 K HA -0.092 4.229 4.320 0.002 0.000 0.198 91 K C 0.028 176.632 176.600 0.008 0.000 1.042 91 K CA 0.938 57.231 56.287 0.011 0.000 0.958 91 K CB -0.150 32.355 32.500 0.008 0.000 0.766 91 K HN 0.217 nan 8.250 nan 0.000 0.474 92 D N 0.730 121.132 120.400 0.003 0.000 2.328 92 D HA 0.063 4.705 4.640 0.002 0.000 0.221 92 D C 0.802 177.100 176.300 -0.004 0.000 1.072 92 D CA 0.810 54.809 54.000 -0.001 0.000 0.850 92 D CB 0.743 41.541 40.800 -0.003 0.000 0.922 92 D HN 0.528 nan 8.370 nan 0.000 0.516 93 G N 0.572 109.371 108.800 -0.001 0.000 2.143 93 G HA2 -0.263 3.698 3.960 0.002 0.000 0.249 93 G HA3 -0.263 3.698 3.960 0.002 0.000 0.249 93 G C 0.243 175.125 174.900 -0.029 0.000 0.981 93 G CA 0.098 45.192 45.100 -0.010 0.000 0.665 93 G HN 0.274 nan 8.290 nan 0.000 0.528 94 V N 0.636 120.536 119.914 -0.023 0.000 2.398 94 V HA 0.783 4.905 4.120 0.002 0.000 0.286 94 V C 0.541 176.612 176.094 -0.037 0.000 1.026 94 V CA -0.202 62.078 62.300 -0.033 0.000 0.868 94 V CB 1.654 33.463 31.823 -0.023 0.000 0.982 94 V HN 1.138 nan 8.190 nan 0.000 0.443 95 A N 3.249 126.032 122.820 -0.061 0.000 2.256 95 A HA 0.555 4.876 4.320 0.002 0.000 0.317 95 A C -0.349 177.186 177.584 -0.082 0.000 1.318 95 A CA -0.458 51.533 52.037 -0.077 0.000 0.894 95 A CB 0.504 19.432 19.000 -0.119 0.000 1.165 95 A HN 0.774 nan 8.150 nan 0.000 0.525 96 D N 3.248 123.612 120.400 -0.061 0.000 2.365 96 D HA 0.325 4.966 4.640 0.002 0.000 0.237 96 D C -0.502 175.758 176.300 -0.067 0.000 1.190 96 D CA 0.189 54.163 54.000 -0.042 0.000 0.867 96 D CB 0.906 41.695 40.800 -0.018 0.000 1.050 96 D HN 0.148 nan 8.370 nan 0.000 0.491 97 V N 3.210 123.072 119.914 -0.086 0.000 2.465 97 V HA 0.455 4.576 4.120 0.002 0.000 0.279 97 V C 0.303 176.387 176.094 -0.017 0.000 1.045 97 V CA -0.429 61.787 62.300 -0.141 0.000 0.938 97 V CB 1.348 33.008 31.823 -0.272 0.000 0.986 97 V HN 0.601 nan 8.190 nan 0.000 0.467 98 S N 5.782 121.472 115.700 -0.016 0.000 2.706 98 S HA 0.732 5.204 4.470 0.002 0.000 0.270 98 S C -1.175 173.444 174.600 0.031 0.000 1.163 98 S CA -0.392 57.838 58.200 0.051 0.000 1.042 98 S CB 0.485 63.705 63.200 0.034 0.000 1.079 98 S HN 0.556 nan 8.310 nan 0.000 0.474 99 I N 3.071 123.682 120.570 0.067 0.000 2.769 99 I HA 0.493 4.664 4.170 0.002 0.000 0.298 99 I C -0.622 175.553 176.117 0.096 0.000 1.128 99 I CA -0.571 60.776 61.300 0.078 0.000 1.031 99 I CB 2.381 40.450 38.000 0.116 0.000 1.235 99 I HN 0.589 nan 8.210 nan 0.000 0.423 100 E N 4.057 124.307 120.200 0.083 0.000 2.199 100 E HA 0.447 4.798 4.350 0.002 0.000 0.265 100 E C -1.880 174.777 176.600 0.095 0.000 0.882 100 E CA -0.524 55.929 56.400 0.087 0.000 0.759 100 E CB 2.020 31.753 29.700 0.055 0.000 1.148 100 E HN 0.561 nan 8.360 nan 0.000 0.412 101 D N 1.756 122.228 120.400 0.119 0.000 2.780 101 D HA 0.300 4.942 4.640 0.002 0.000 0.242 101 D C -0.611 175.759 176.300 0.117 0.000 1.135 101 D CA -0.468 53.604 54.000 0.120 0.000 0.859 101 D CB 1.951 42.842 40.800 0.151 0.000 1.530 101 D HN 0.228 nan 8.370 nan 0.000 0.493 102 S N 1.297 117.055 115.700 0.096 0.000 2.554 102 S HA 0.102 4.573 4.470 0.002 0.000 0.226 102 S C 1.271 175.931 174.600 0.100 0.000 0.980 102 S CA -0.282 57.970 58.200 0.086 0.000 0.939 102 S CB 0.612 63.847 63.200 0.059 0.000 0.832 102 S HN 0.388 nan 8.310 nan 0.000 0.486 103 V N 2.169 122.159 119.914 0.127 0.000 2.492 103 V HA 0.198 4.319 4.120 0.002 0.000 0.241 103 V C 1.080 177.329 176.094 0.259 0.000 1.041 103 V CA 0.448 62.857 62.300 0.181 0.000 1.057 103 V CB -0.320 31.579 31.823 0.126 0.000 0.711 103 V HN 0.548 nan 8.190 nan 0.000 0.468 104 I N -0.987 119.706 120.570 0.206 0.000 3.060 104 I HA 0.438 4.609 4.170 0.002 0.000 0.285 104 I C 0.179 176.427 176.117 0.218 0.000 1.190 104 I CA 0.567 62.007 61.300 0.233 0.000 1.363 104 I CB 0.614 38.746 38.000 0.220 0.000 1.396 104 I HN 0.133 nan 8.210 nan 0.000 0.607 105 S N 2.442 118.268 115.700 0.210 0.000 2.607 105 S HA 0.576 5.048 4.470 0.002 0.000 0.273 105 S C -0.095 174.563 174.600 0.097 0.000 1.148 105 S CA -0.902 57.386 58.200 0.148 0.000 0.833 105 S CB 1.656 64.934 63.200 0.131 0.000 1.130 105 S HN 0.688 nan 8.310 nan 0.000 0.470 106 L N 2.249 123.515 121.223 0.070 0.000 2.769 106 L HA 0.366 4.708 4.340 0.002 0.000 0.240 106 L C 0.064 176.949 176.870 0.026 0.000 1.163 106 L CA -0.101 54.755 54.840 0.027 0.000 0.962 106 L CB -0.097 41.986 42.059 0.040 0.000 1.258 106 L HN 0.655 nan 8.230 nan 0.000 0.513 107 S N -1.946 113.780 115.700 0.043 0.000 2.656 107 S HA 0.823 5.295 4.470 0.002 0.000 0.273 107 S C 0.039 174.669 174.600 0.050 0.000 1.168 107 S CA -0.260 57.962 58.200 0.036 0.000 0.817 107 S CB 2.048 65.266 63.200 0.029 0.000 1.146 107 S HN 0.283 nan 8.310 nan 0.000 0.475 108 G N 1.154 109.979 108.800 0.041 0.000 2.645 108 G HA2 -0.202 3.759 3.960 0.002 0.000 0.246 108 G HA3 -0.202 3.759 3.960 0.002 0.000 0.246 108 G C -0.105 174.850 174.900 0.092 0.000 1.322 108 G CA 0.565 45.691 45.100 0.044 0.000 0.898 108 G HN 0.783 nan 8.290 nan 0.000 0.573 109 D N -0.291 120.168 120.400 0.099 0.000 2.221 109 D HA -0.039 4.602 4.640 0.002 0.000 0.204 109 D C 1.714 178.254 176.300 0.399 0.000 0.982 109 D CA 1.698 55.818 54.000 0.200 0.000 0.857 109 D CB -0.232 40.676 40.800 0.179 0.000 0.934 109 D HN 0.664 nan 8.370 nan 0.000 0.475 110 H N -1.035 118.120 119.070 0.142 0.000 2.519 110 H HA 0.209 4.766 4.556 0.002 0.000 0.289 110 H C 0.283 175.792 175.328 0.302 0.000 1.040 110 H CA -0.884 55.306 56.048 0.236 0.000 1.165 110 H CB 0.228 30.062 29.762 0.120 0.000 1.462 110 H HN 0.035 nan 8.280 nan 0.000 0.555 111 C N 2.443 121.915 119.300 0.286 0.000 2.596 111 C HA -0.010 4.451 4.460 0.002 0.000 0.414 111 C C 1.994 176.949 174.990 -0.058 0.000 1.396 111 C CA -0.069 59.010 59.018 0.101 0.000 1.698 111 C CB -1.232 26.530 27.740 0.036 0.000 2.572 111 C HN 0.690 nan 8.230 nan 0.000 0.604 112 I N 4.256 124.749 120.570 -0.128 0.000 3.976 112 I HA 0.370 4.542 4.170 0.002 0.000 0.337 112 I C 0.330 176.255 176.117 -0.320 0.000 1.359 112 I CA -0.202 60.911 61.300 -0.312 0.000 1.098 112 I CB -0.376 37.476 38.000 -0.246 0.000 1.027 112 I HN 0.445 nan 8.210 nan 0.000 0.394 113 I N 3.415 123.845 120.570 -0.233 0.000 2.618 113 I HA 0.227 4.399 4.170 0.002 0.000 0.284 113 I C 1.482 177.490 176.117 -0.182 0.000 1.146 113 I CA 1.193 62.373 61.300 -0.201 0.000 1.425 113 I CB 0.634 38.556 38.000 -0.130 0.000 1.383 113 I HN 0.526 nan 8.210 nan 0.000 0.562 114 G N 4.844 113.546 108.800 -0.162 0.000 2.176 114 G HA2 -0.224 3.738 3.960 0.002 0.000 0.253 114 G HA3 -0.224 3.738 3.960 0.002 0.000 0.253 114 G C 0.410 175.228 174.900 -0.137 0.000 0.979 114 G CA -0.278 44.748 45.100 -0.123 0.000 0.641 114 G HN 0.607 nan 8.290 nan 0.000 0.530 115 R N -0.599 119.778 120.500 -0.204 0.000 2.730 115 R HA 0.711 5.052 4.340 0.002 0.000 0.228 115 R C -0.511 175.703 176.300 -0.143 0.000 1.312 115 R CA -0.341 55.635 56.100 -0.208 0.000 1.093 115 R CB 0.607 30.680 30.300 -0.377 0.000 1.583 115 R HN 0.109 nan 8.270 nan 0.000 0.535 116 T N 1.572 116.069 114.554 -0.095 0.000 2.797 116 T HA 0.311 4.663 4.350 0.002 0.000 0.279 116 T C -0.894 173.766 174.700 -0.065 0.000 0.991 116 T CA -0.593 61.467 62.100 -0.067 0.000 0.979 116 T CB 1.120 69.970 68.868 -0.030 0.000 0.943 116 T HN 0.175 nan 8.240 nan 0.000 0.444 117 L N 5.298 126.466 121.223 -0.091 0.000 2.292 117 L HA 0.685 5.026 4.340 0.002 0.000 0.284 117 L C -0.951 175.831 176.870 -0.148 0.000 1.065 117 L CA -0.096 54.675 54.840 -0.116 0.000 0.806 117 L CB 0.754 42.764 42.059 -0.081 0.000 1.175 117 L HN 0.413 nan 8.230 nan 0.000 0.431 118 V N 5.586 125.382 119.914 -0.197 0.000 2.656 118 V HA 0.526 4.647 4.120 0.002 0.000 0.307 118 V C -0.608 175.369 176.094 -0.195 0.000 1.051 118 V CA -0.781 61.352 62.300 -0.278 0.000 0.893 118 V CB 1.874 33.354 31.823 -0.571 0.000 0.999 118 V HN 0.566 nan 8.190 nan 0.000 0.426 119 V N 4.338 124.168 119.914 -0.139 0.000 2.513 119 V HA 0.600 4.721 4.120 0.002 0.000 0.299 119 V C -0.575 175.462 176.094 -0.096 0.000 1.035 119 V CA -0.240 62.063 62.300 0.004 0.000 0.889 119 V CB 1.545 33.428 31.823 0.100 0.000 0.988 119 V HN 0.913 nan 8.190 nan 0.000 0.440 120 H N 3.331 122.464 119.070 0.106 0.000 2.544 120 H HA 0.339 4.897 4.556 0.002 0.000 0.342 120 H C 0.667 176.150 175.328 0.258 0.000 1.185 120 H CA -0.050 56.081 56.048 0.140 0.000 1.264 120 H CB 2.100 31.943 29.762 0.135 0.000 1.607 120 H HN 0.843 nan 8.280 nan 0.000 0.550 121 E N 1.064 121.478 120.200 0.358 0.000 2.085 121 E HA -0.136 4.216 4.350 0.002 0.000 0.194 121 E C -0.040 176.696 176.600 0.227 0.000 0.994 121 E CA 1.333 57.902 56.400 0.281 0.000 0.801 121 E CB 0.331 30.142 29.700 0.186 0.000 0.743 121 E HN 0.557 nan 8.360 nan 0.000 0.453 122 K N -1.679 118.804 120.400 0.137 0.000 2.283 122 K HA 0.637 4.958 4.320 0.002 0.000 0.257 122 K C -1.034 175.537 176.600 -0.049 0.000 1.066 122 K CA -0.590 55.673 56.287 -0.040 0.000 0.891 122 K CB 1.097 33.587 32.500 -0.017 0.000 1.438 122 K HN -0.049 nan 8.250 nan 0.000 0.464 123 A N 1.160 123.928 122.820 -0.086 0.000 2.511 123 A HA 0.059 4.380 4.320 0.002 0.000 0.242 123 A C -0.355 177.255 177.584 0.043 0.000 1.069 123 A CA 0.112 52.133 52.037 -0.026 0.000 0.763 123 A CB -0.134 18.848 19.000 -0.031 0.000 1.001 123 A HN 0.689 nan 8.150 nan 0.000 0.498 124 D N 1.583 122.048 120.400 0.109 0.000 2.343 124 D HA 0.146 4.788 4.640 0.002 0.000 0.255 124 D C 0.261 176.650 176.300 0.148 0.000 1.187 124 D CA -0.201 53.916 54.000 0.196 0.000 0.875 124 D CB 0.933 41.953 40.800 0.368 0.000 1.136 124 D HN 0.527 nan 8.370 nan 0.000 0.469 125 D N 3.663 124.136 120.400 0.122 0.000 2.336 125 D HA -0.034 4.607 4.640 0.002 0.000 0.229 125 D C 1.096 177.454 176.300 0.097 0.000 1.061 125 D CA -0.185 53.865 54.000 0.084 0.000 0.875 125 D CB -0.597 40.234 40.800 0.053 0.000 0.904 125 D HN 0.548 nan 8.370 nan 0.000 0.525 126 L N -1.118 120.199 121.223 0.157 0.000 3.843 126 L HA -0.240 4.101 4.340 0.002 0.000 0.411 126 L C 1.341 178.232 176.870 0.034 0.000 1.205 126 L CA 0.247 55.131 54.840 0.074 0.000 0.945 126 L CB -2.217 39.855 42.059 0.022 0.000 1.929 126 L HN 0.454 nan 8.230 nan 0.000 0.934 127 G N -0.584 108.306 108.800 0.150 0.000 2.159 127 G HA2 -0.318 3.644 3.960 0.002 0.000 0.256 127 G HA3 -0.318 3.644 3.960 0.002 0.000 0.256 127 G C 0.513 175.435 174.900 0.037 0.000 0.977 127 G CA 0.587 45.745 45.100 0.097 0.000 0.652 127 G HN 0.512 nan 8.290 nan 0.000 0.531 128 K N 0.274 120.694 120.400 0.033 0.000 2.576 128 K HA 0.402 4.723 4.320 0.002 0.000 0.209 128 K C 1.960 178.570 176.600 0.017 0.000 1.049 128 K CA 0.307 56.604 56.287 0.016 0.000 1.140 128 K CB 0.582 33.088 32.500 0.010 0.000 0.871 128 K HN 0.254 nan 8.250 nan 0.000 0.479 129 G N 0.222 109.035 108.800 0.021 0.000 2.712 129 G HA2 0.066 4.027 3.960 0.002 0.000 0.212 129 G HA3 0.066 4.027 3.960 0.002 0.000 0.212 129 G C 0.965 175.870 174.900 0.007 0.000 1.142 129 G CA 0.343 45.452 45.100 0.014 0.000 0.789 129 G HN 0.410 nan 8.290 nan 0.000 0.535 130 G N -0.012 108.791 108.800 0.006 0.000 2.137 130 G HA2 -0.207 3.755 3.960 0.002 0.000 0.237 130 G HA3 -0.207 3.755 3.960 0.002 0.000 0.237 130 G C -0.020 174.880 174.900 0.000 0.000 1.002 130 G CA 0.454 45.555 45.100 0.002 0.000 0.702 130 G HN 1.207 nan 8.290 nan 0.000 0.515 131 N N -1.707 116.992 118.700 -0.001 0.000 2.732 131 N HA 0.434 5.175 4.740 0.002 0.000 0.259 131 N C 0.462 175.967 175.510 -0.007 0.000 1.402 131 N CA -0.324 52.723 53.050 -0.004 0.000 0.829 131 N CB 0.548 39.032 38.487 -0.006 0.000 1.495 131 N HN 0.024 nan 8.380 nan 0.000 0.511 132 E N -0.373 119.821 120.200 -0.010 0.000 2.085 132 E HA -0.273 4.078 4.350 0.002 0.000 0.194 132 E C 0.845 177.431 176.600 -0.024 0.000 0.994 132 E CA 1.472 57.864 56.400 -0.013 0.000 0.801 132 E CB 0.099 29.792 29.700 -0.013 0.000 0.743 132 E HN 0.657 nan 8.360 nan 0.000 0.453 133 E N 0.140 120.321 120.200 -0.030 0.000 2.110 133 E HA -0.172 4.180 4.350 0.002 0.000 0.193 133 E C 1.915 178.473 176.600 -0.070 0.000 0.988 133 E CA 1.339 57.707 56.400 -0.053 0.000 0.804 133 E CB -0.387 29.287 29.700 -0.045 0.000 0.745 133 E HN 0.134 nan 8.360 nan 0.000 0.458 134 S N -0.991 114.688 115.700 -0.035 0.000 2.383 134 S HA -0.163 4.309 4.470 0.002 0.000 0.229 134 S C 1.938 176.546 174.600 0.013 0.000 1.030 134 S CA 1.986 60.179 58.200 -0.012 0.000 1.002 134 S CB -0.704 62.505 63.200 0.016 0.000 0.829 134 S HN 0.587 nan 8.310 nan 0.000 0.467 135 T N -1.785 112.773 114.554 0.006 0.000 3.148 135 T HA 0.225 4.576 4.350 0.002 0.000 0.253 135 T C 1.346 176.073 174.700 0.045 0.000 1.134 135 T CA 0.348 62.467 62.100 0.031 0.000 1.051 135 T CB -0.051 68.825 68.868 0.013 0.000 0.959 135 T HN 0.437 nan 8.240 nan 0.000 0.525 136 K N 0.774 121.150 120.400 -0.039 0.000 2.312 136 K HA 0.129 4.451 4.320 0.002 0.000 0.206 136 K C 1.877 178.257 176.600 -0.367 0.000 1.121 136 K CA 1.066 57.302 56.287 -0.085 0.000 0.923 136 K CB 0.503 32.932 32.500 -0.119 0.000 1.162 136 K HN 0.445 nan 8.250 nan 0.000 0.478 137 T N -3.012 111.231 114.554 -0.518 0.000 3.058 137 T HA 0.245 4.596 4.350 0.002 0.000 0.278 137 T C 1.139 175.427 174.700 -0.687 0.000 0.974 137 T CA 0.312 61.979 62.100 -0.722 0.000 0.893 137 T CB 1.033 69.664 68.868 -0.395 0.000 1.138 137 T HN 0.322 nan 8.240 nan 0.000 0.529 138 G N 2.725 111.177 108.800 -0.581 0.000 2.168 138 G HA2 -0.351 3.610 3.960 0.002 0.000 0.257 138 G HA3 -0.351 3.610 3.960 0.002 0.000 0.257 138 G C 0.416 175.292 174.900 -0.039 0.000 0.997 138 G CA 0.128 45.163 45.100 -0.107 0.000 0.708 138 G HN 0.639 nan 8.290 nan 0.000 0.520 139 N N -2.242 116.402 118.700 -0.093 0.000 2.725 139 N HA -0.268 4.473 4.740 0.002 0.000 0.249 139 N C 1.434 176.918 175.510 -0.043 0.000 1.103 139 N CA 1.458 54.476 53.050 -0.052 0.000 0.707 139 N CB -1.322 37.154 38.487 -0.019 0.000 1.043 139 N HN 1.527 nan 8.380 nan 0.000 0.553 140 A N -0.125 122.640 122.820 -0.093 0.000 2.206 140 A HA 0.405 4.727 4.320 0.002 0.000 0.211 140 A C 1.595 179.147 177.584 -0.053 0.000 1.158 140 A CA 1.812 53.787 52.037 -0.103 0.000 0.761 140 A CB -0.183 18.649 19.000 -0.280 0.000 0.801 140 A HN 1.190 nan 8.150 nan 0.000 0.473 141 G N -0.456 108.328 108.800 -0.027 0.000 2.553 141 G HA2 -0.118 3.843 3.960 0.002 0.000 0.242 141 G HA3 -0.118 3.843 3.960 0.002 0.000 0.242 141 G C 0.422 175.461 174.900 0.231 0.000 1.277 141 G CA 0.429 45.578 45.100 0.081 0.000 0.910 141 G HN 1.747 nan 8.290 nan 0.000 0.576 142 S N -0.208 115.623 115.700 0.218 0.000 2.608 142 S HA 0.567 5.038 4.470 0.002 0.000 0.261 142 S C 0.444 175.203 174.600 0.264 0.000 1.314 142 S CA 0.338 58.664 58.200 0.211 0.000 0.992 142 S CB 0.971 64.240 63.200 0.116 0.000 0.935 142 S HN 0.818 nan 8.310 nan 0.000 0.564 143 R N 1.332 121.887 120.500 0.092 0.000 2.204 143 R HA 0.343 4.684 4.340 0.002 0.000 0.341 143 R C 0.436 176.695 176.300 -0.069 0.000 1.035 143 R CA -0.289 55.742 56.100 -0.114 0.000 0.887 143 R CB 0.366 30.581 30.300 -0.142 0.000 1.114 143 R HN 0.639 nan 8.270 nan 0.000 0.473 144 L N 1.257 122.443 121.223 -0.062 0.000 2.209 144 L HA 0.196 4.537 4.340 0.002 0.000 0.207 144 L C 0.880 177.715 176.870 -0.059 0.000 1.094 144 L CA 0.573 55.392 54.840 -0.035 0.000 0.790 144 L CB -0.015 42.030 42.059 -0.023 0.000 0.932 144 L HN 0.571 nan 8.230 nan 0.000 0.447 145 A N -0.959 121.808 122.820 -0.089 0.000 2.604 145 A HA 0.627 4.949 4.320 0.002 0.000 0.295 145 A C -1.095 176.429 177.584 -0.100 0.000 1.067 145 A CA -0.551 51.440 52.037 -0.076 0.000 0.683 145 A CB 1.221 20.189 19.000 -0.054 0.000 1.281 145 A HN 0.229 nan 8.150 nan 0.000 0.407 146 c N -0.969 117.581 118.600 -0.083 0.000 3.320 146 c HA 1.065 5.636 4.570 0.002 0.000 0.335 146 c C 0.106 174.161 174.090 -0.059 0.000 1.430 146 c CA -0.121 56.151 56.329 -0.094 0.000 1.271 146 c CB 1.217 43.648 42.510 -0.132 0.000 1.609 146 c HN 2.463 nan 8.230 nan 0.000 0.457 147 G N -0.220 108.546 108.800 -0.056 0.000 2.673 147 G HA2 0.615 4.577 3.960 0.002 0.000 0.292 147 G HA3 0.615 4.577 3.960 0.002 0.000 0.292 147 G C -1.611 173.259 174.900 -0.051 0.000 1.450 147 G CA -0.475 44.600 45.100 -0.041 0.000 0.837 147 G HN 1.245 nan 8.290 nan 0.000 0.505 148 V N 1.442 121.327 119.914 -0.048 0.000 2.583 148 V HA 0.304 4.425 4.120 0.002 0.000 0.287 148 V C 0.616 176.662 176.094 -0.081 0.000 1.051 148 V CA -0.355 61.907 62.300 -0.063 0.000 1.010 148 V CB 1.317 33.110 31.823 -0.050 0.000 0.988 148 V HN 0.548 nan 8.190 nan 0.000 0.478 149 I N 4.148 124.641 120.570 -0.129 0.000 2.396 149 I HA 0.476 4.648 4.170 0.002 0.000 0.289 149 I C 0.907 176.935 176.117 -0.148 0.000 1.056 149 I CA 0.568 61.758 61.300 -0.182 0.000 1.365 149 I CB 0.660 38.459 38.000 -0.336 0.000 1.407 149 I HN 0.766 nan 8.210 nan 0.000 0.509 150 G N 6.367 115.103 108.800 -0.107 0.000 2.630 150 G HA2 0.675 4.637 3.960 0.002 0.000 0.296 150 G HA3 0.675 4.637 3.960 0.002 0.000 0.296 150 G C -0.657 174.207 174.900 -0.061 0.000 1.285 150 G CA -0.834 44.220 45.100 -0.077 0.000 0.958 150 G HN 0.440 nan 8.290 nan 0.000 0.479 151 I N 1.194 121.738 120.570 -0.043 0.000 2.556 151 I HA 0.370 4.542 4.170 0.002 0.000 0.284 151 I C 0.892 177.003 176.117 -0.010 0.000 1.114 151 I CA -0.012 61.274 61.300 -0.024 0.000 1.418 151 I CB 1.226 39.215 38.000 -0.018 0.000 1.394 151 I HN 0.505 nan 8.210 nan 0.000 0.552 152 A N 6.237 129.060 122.820 0.004 0.000 2.311 152 A HA 0.466 4.787 4.320 0.002 0.000 0.334 152 A C -0.242 177.356 177.584 0.023 0.000 1.139 152 A CA -0.544 51.500 52.037 0.013 0.000 0.830 152 A CB 1.232 20.242 19.000 0.018 0.000 1.234 152 A HN 0.730 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.814 119.800 0.024 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481