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 2pqq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DDVLRRNPLF AALDDEQSAE LRASXSEVTL ARGDTLFHEG DPGDRLYVVT DATA SEQUENCE EGKVKLHRTS PDGRENXLAV VGPSELIGEL SLFDPGPRTA TGTALTEVKL DATA SEQUENCE LALGHGDLQP WLNVRPEVAT ALLRAVARRL RKTNDAXSDX XXSDGS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.310 176.300 0.017 0.000 2.045 2 D CA 0.000 54.010 54.000 0.017 0.000 0.868 2 D CB 0.000 40.807 40.800 0.012 0.000 0.688 3 D N 1.655 122.068 120.400 0.022 0.000 2.358 3 D HA 0.050 4.690 4.640 0.001 0.000 0.258 3 D C 1.241 177.559 176.300 0.029 0.000 1.223 3 D CA 0.027 54.039 54.000 0.020 0.000 0.886 3 D CB 1.860 42.675 40.800 0.025 0.000 1.120 3 D HN -0.056 nan 8.370 nan 0.000 0.482 4 V N 5.105 125.031 119.914 0.020 0.000 2.867 4 V HA -0.153 3.967 4.120 0.001 0.000 0.260 4 V C 1.979 178.104 176.094 0.051 0.000 1.099 4 V CA 1.342 63.660 62.300 0.030 0.000 1.122 4 V CB -0.203 31.630 31.823 0.017 0.000 0.708 4 V HN 0.601 nan 8.190 nan 0.000 0.490 5 L N -1.107 120.140 121.223 0.041 0.000 2.354 5 L HA 0.162 4.502 4.340 0.001 0.000 0.212 5 L C 2.172 179.148 176.870 0.176 0.000 1.091 5 L CA 0.583 55.466 54.840 0.072 0.000 0.828 5 L CB -0.108 41.903 42.059 -0.080 0.000 0.973 5 L HN 0.124 nan 8.230 nan 0.000 0.461 6 R N -0.564 120.011 120.500 0.124 0.000 2.427 6 R HA 0.132 4.473 4.340 0.001 0.000 0.262 6 R C 1.334 177.703 176.300 0.116 0.000 0.943 6 R CA -0.127 56.061 56.100 0.146 0.000 1.081 6 R CB 0.353 30.718 30.300 0.108 0.000 1.166 6 R HN 0.166 nan 8.270 nan 0.000 0.534 7 R N 0.693 121.255 120.500 0.104 0.000 2.310 7 R HA 0.018 4.358 4.340 0.001 0.000 0.202 7 R C -0.197 176.149 176.300 0.078 0.000 0.933 7 R CA 0.217 56.363 56.100 0.078 0.000 1.054 7 R CB 0.003 30.340 30.300 0.062 0.000 0.985 7 R HN 0.276 nan 8.270 nan 0.000 0.489 8 N N -1.544 117.217 118.700 0.101 0.000 2.384 8 N HA 0.253 4.994 4.740 0.001 0.000 0.301 8 N C -2.422 173.117 175.510 0.048 0.000 1.133 8 N CA -1.919 51.173 53.050 0.070 0.000 0.853 8 N CB 1.496 40.027 38.487 0.073 0.000 1.241 8 N HN -0.386 nan 8.380 nan 0.000 0.502 9 P HA -0.134 nan 4.420 nan 0.000 0.218 9 P C 1.264 178.547 177.300 -0.028 0.000 1.148 9 P CA 0.427 63.529 63.100 0.004 0.000 0.822 9 P CB 0.177 31.875 31.700 -0.004 0.000 0.784 10 L N -1.653 119.502 121.223 -0.113 0.000 2.017 10 L HA -0.086 4.255 4.340 0.001 0.000 0.208 10 L C 1.558 178.292 176.870 -0.227 0.000 1.073 10 L CA 2.086 56.763 54.840 -0.271 0.000 0.745 10 L CB -1.012 40.700 42.059 -0.579 0.000 0.894 10 L HN -0.125 nan 8.230 nan 0.000 0.432 11 F N -1.273 118.751 119.950 0.124 0.000 2.678 11 F HA 0.412 4.939 4.527 0.001 0.000 0.305 11 F C 2.086 177.944 175.800 0.098 0.000 1.090 11 F CA 0.086 58.167 58.000 0.135 0.000 1.272 11 F CB -1.120 37.959 39.000 0.132 0.000 1.060 11 F HN 0.062 nan 8.300 nan 0.000 0.576 12 A N 0.282 123.224 122.820 0.203 0.000 2.070 12 A HA 0.006 4.326 4.320 0.001 0.000 0.220 12 A C 2.387 180.040 177.584 0.115 0.000 1.159 12 A CA 1.669 53.788 52.037 0.137 0.000 0.656 12 A CB -0.768 18.284 19.000 0.087 0.000 0.800 12 A HN 0.268 nan 8.150 nan 0.000 0.453 13 A N -0.387 122.506 122.820 0.122 0.000 1.970 13 A HA 0.294 4.615 4.320 0.001 0.000 0.216 13 A C 1.120 178.765 177.584 0.101 0.000 1.170 13 A CA 0.068 52.160 52.037 0.092 0.000 0.645 13 A CB -0.388 18.657 19.000 0.075 0.000 0.816 13 A HN 0.452 nan 8.150 nan 0.000 0.447 14 L N 1.188 122.499 121.223 0.146 0.000 2.499 14 L HA 0.112 4.452 4.340 0.001 0.000 0.281 14 L C 0.357 177.284 176.870 0.096 0.000 1.234 14 L CA -0.198 54.726 54.840 0.139 0.000 0.839 14 L CB 0.036 42.212 42.059 0.195 0.000 1.104 14 L HN 0.572 nan 8.230 nan 0.000 0.500 15 D N -0.862 119.586 120.400 0.080 0.000 2.432 15 D HA 0.097 4.738 4.640 0.001 0.000 0.258 15 D C 0.346 176.677 176.300 0.051 0.000 1.146 15 D CA -0.604 53.430 54.000 0.057 0.000 1.015 15 D CB 0.685 41.513 40.800 0.045 0.000 1.107 15 D HN 0.370 nan 8.370 nan 0.000 0.529 16 D N -0.552 119.870 120.400 0.036 0.000 2.123 16 D HA -0.198 4.442 4.640 0.001 0.000 0.196 16 D C 1.488 177.801 176.300 0.021 0.000 0.992 16 D CA 1.293 55.308 54.000 0.025 0.000 0.833 16 D CB -0.139 40.672 40.800 0.019 0.000 0.954 16 D HN 0.722 nan 8.370 nan 0.000 0.455 17 E N 0.305 120.522 120.200 0.028 0.000 2.072 17 E HA -0.154 4.197 4.350 0.001 0.000 0.190 17 E C 2.120 178.743 176.600 0.039 0.000 0.982 17 E CA 0.611 57.027 56.400 0.027 0.000 0.803 17 E CB 0.089 29.806 29.700 0.028 0.000 0.755 17 E HN 0.388 nan 8.360 nan 0.000 0.453 18 Q N -0.103 119.738 119.800 0.069 0.000 2.291 18 Q HA -0.066 4.274 4.340 0.001 0.000 0.205 18 Q C 1.953 178.003 176.000 0.084 0.000 0.970 18 Q CA 1.466 57.343 55.803 0.123 0.000 0.876 18 Q CB 0.110 28.956 28.738 0.179 0.000 0.935 18 Q HN 0.066 nan 8.270 nan 0.000 0.455 19 S N 1.692 117.408 115.700 0.027 0.000 2.377 19 S HA 0.033 4.503 4.470 0.001 0.000 0.223 19 S C 2.233 176.774 174.600 -0.099 0.000 1.030 19 S CA 0.743 58.910 58.200 -0.055 0.000 0.970 19 S CB -0.285 62.898 63.200 -0.028 0.000 0.830 19 S HN 0.564 nan 8.310 nan 0.000 0.473 20 A N 1.971 124.758 122.820 -0.055 0.000 1.902 20 A HA -0.162 4.159 4.320 0.001 0.000 0.217 20 A C 2.084 179.616 177.584 -0.086 0.000 1.181 20 A CA 1.520 53.520 52.037 -0.062 0.000 0.623 20 A CB -0.590 18.391 19.000 -0.031 0.000 0.818 20 A HN 0.535 nan 8.150 nan 0.000 0.443 21 E N -0.799 119.359 120.200 -0.071 0.000 2.031 21 E HA -0.198 4.153 4.350 0.001 0.000 0.193 21 E C 2.000 178.471 176.600 -0.215 0.000 0.994 21 E CA 1.258 57.604 56.400 -0.090 0.000 0.800 21 E CB -0.327 29.366 29.700 -0.013 0.000 0.752 21 E HN 0.494 nan 8.360 nan 0.000 0.447 22 L N 1.638 122.667 121.223 -0.324 0.000 1.997 22 L HA -0.260 4.080 4.340 0.001 0.000 0.216 22 L C 2.241 178.838 176.870 -0.454 0.000 1.074 22 L CA 1.891 56.353 54.840 -0.630 0.000 0.763 22 L CB -0.427 41.160 42.059 -0.787 0.000 0.890 22 L HN -0.027 nan 8.230 nan 0.000 0.434 23 R N -0.771 119.541 120.500 -0.313 0.000 2.112 23 R HA -0.199 4.142 4.340 0.001 0.000 0.242 23 R C 2.115 178.309 176.300 -0.178 0.000 1.137 23 R CA 1.762 57.730 56.100 -0.220 0.000 0.944 23 R CB -0.647 29.565 30.300 -0.147 0.000 0.857 23 R HN 0.605 nan 8.270 nan 0.000 0.435 24 A N -0.185 122.543 122.820 -0.154 0.000 2.119 24 A HA 0.044 4.365 4.320 0.001 0.000 0.217 24 A C 1.035 178.546 177.584 -0.122 0.000 1.153 24 A CA 0.533 52.502 52.037 -0.113 0.000 0.692 24 A CB 0.105 19.054 19.000 -0.084 0.000 0.799 24 A HN 0.181 nan 8.150 nan 0.000 0.458 28 E N 1.655 121.854 120.200 -0.002 0.000 2.316 28 E HA 0.466 4.816 4.350 0.001 0.000 0.275 28 E C -1.140 175.480 176.600 0.033 0.000 1.029 28 E CA -0.269 56.138 56.400 0.012 0.000 0.871 28 E CB 0.648 30.348 29.700 -0.002 0.000 1.022 28 E HN 0.423 nan 8.360 nan 0.000 0.418 29 V N 3.792 123.736 119.914 0.050 0.000 2.656 29 V HA 0.336 4.456 4.120 0.001 0.000 0.307 29 V C -0.369 175.729 176.094 0.006 0.000 1.051 29 V CA -0.745 61.582 62.300 0.046 0.000 0.893 29 V CB 2.245 34.126 31.823 0.097 0.000 0.999 29 V HN 0.738 nan 8.190 nan 0.000 0.426 30 T N 5.958 120.507 114.554 -0.008 0.000 2.824 30 T HA 0.733 5.083 4.350 0.001 0.000 0.282 30 T C -0.646 174.030 174.700 -0.040 0.000 0.993 30 T CA -0.371 61.714 62.100 -0.024 0.000 0.967 30 T CB 1.139 69.997 68.868 -0.016 0.000 0.960 30 T HN 0.366 nan 8.240 nan 0.000 0.441 31 L N 2.121 123.310 121.223 -0.057 0.000 2.362 31 L HA 0.812 5.152 4.340 0.001 0.000 0.271 31 L C 0.180 177.017 176.870 -0.055 0.000 1.002 31 L CA -1.280 53.519 54.840 -0.070 0.000 0.818 31 L CB 1.813 43.805 42.059 -0.111 0.000 1.298 31 L HN 0.709 nan 8.230 nan 0.000 0.420 32 A N 2.422 125.213 122.820 -0.048 0.000 2.293 32 A HA 0.492 4.812 4.320 0.001 0.000 0.302 32 A C 0.014 177.571 177.584 -0.046 0.000 1.119 32 A CA -0.553 51.460 52.037 -0.039 0.000 0.823 32 A CB 0.647 19.630 19.000 -0.029 0.000 1.097 32 A HN 0.846 nan 8.150 nan 0.000 0.491 33 R N 0.435 120.911 120.500 -0.040 0.000 2.486 33 R HA 0.187 4.527 4.340 0.001 0.000 0.304 33 R C 1.235 177.512 176.300 -0.038 0.000 0.913 33 R CA 1.800 57.877 56.100 -0.040 0.000 1.124 33 R CB -0.409 29.872 30.300 -0.031 0.000 0.891 33 R HN 1.815 nan 8.270 nan 0.000 0.410 34 G N 2.987 111.760 108.800 -0.045 0.000 2.213 34 G HA2 -0.242 3.719 3.960 0.001 0.000 0.236 34 G HA3 -0.242 3.719 3.960 0.001 0.000 0.236 34 G C -0.333 174.540 174.900 -0.046 0.000 0.991 34 G CA 0.151 45.228 45.100 -0.039 0.000 0.629 34 G HN 0.678 nan 8.290 nan 0.000 0.517 35 D N 1.251 121.614 120.400 -0.061 0.000 2.382 35 D HA 0.488 5.129 4.640 0.001 0.000 0.240 35 D C 0.566 176.790 176.300 -0.127 0.000 1.146 35 D CA 0.771 54.724 54.000 -0.077 0.000 0.897 35 D CB 0.791 41.543 40.800 -0.079 0.000 1.197 35 D HN 0.085 nan 8.370 nan 0.000 0.432 36 T N 2.006 116.470 114.554 -0.151 0.000 2.767 36 T HA 0.137 4.487 4.350 0.001 0.000 0.288 36 T C 1.178 175.698 174.700 -0.300 0.000 0.963 36 T CA -0.586 61.351 62.100 -0.272 0.000 1.019 36 T CB 1.242 69.880 68.868 -0.383 0.000 0.923 36 T HN 0.184 nan 8.240 nan 0.000 0.468 37 L N 4.364 125.315 121.223 -0.453 0.000 2.072 37 L HA 0.352 4.692 4.340 0.001 0.000 0.205 37 L C 0.022 176.680 176.870 -0.354 0.000 1.079 37 L CA 1.585 56.112 54.840 -0.522 0.000 0.752 37 L CB -0.204 41.335 42.059 -0.867 0.000 0.906 37 L HN 0.787 nan 8.230 nan 0.000 0.436 38 F N -4.201 115.618 119.950 -0.217 0.000 2.744 38 F HA 0.440 4.967 4.527 0.001 0.000 0.311 38 F C -0.830 174.812 175.800 -0.263 0.000 1.144 38 F CA -1.411 56.494 58.000 -0.159 0.000 0.938 38 F CB 0.424 39.406 39.000 -0.030 0.000 1.292 38 F HN -0.220 nan 8.300 nan 0.000 0.444 39 H N 0.186 119.430 119.070 0.290 0.000 2.463 39 H HA 0.305 4.861 4.556 0.001 0.000 0.332 39 H C -0.732 174.686 175.328 0.150 0.000 1.127 39 H CA -0.731 55.414 56.048 0.162 0.000 1.238 39 H CB 1.696 31.513 29.762 0.091 0.000 1.478 39 H HN 0.745 nan 8.280 nan 0.000 0.499 40 E N 1.508 121.834 120.200 0.211 0.000 2.529 40 E HA 0.042 4.392 4.350 0.001 0.000 0.259 40 E C 0.721 177.371 176.600 0.084 0.000 0.966 40 E CA 1.077 57.542 56.400 0.108 0.000 0.937 40 E CB 0.070 29.812 29.700 0.070 0.000 0.923 40 E HN 0.949 nan 8.360 nan 0.000 0.468 41 G N 4.142 112.961 108.800 0.031 0.000 2.284 41 G HA2 -0.254 3.707 3.960 0.001 0.000 0.230 41 G HA3 -0.254 3.707 3.960 0.001 0.000 0.230 41 G C -0.077 174.831 174.900 0.012 0.000 1.021 41 G CA 0.037 45.147 45.100 0.017 0.000 0.619 41 G HN 0.669 nan 8.290 nan 0.000 0.510 42 D N 3.313 123.739 120.400 0.043 0.000 2.548 42 D HA 0.381 5.021 4.640 0.001 0.000 0.231 42 D C -1.920 174.370 176.300 -0.017 0.000 1.142 42 D CA -0.243 53.782 54.000 0.042 0.000 0.866 42 D CB 0.576 41.437 40.800 0.102 0.000 1.190 42 D HN 0.218 nan 8.370 nan 0.000 0.469 43 P HA 0.209 nan 4.420 nan 0.000 0.268 43 P C -0.191 177.076 177.300 -0.055 0.000 1.204 43 P CA -0.142 62.938 63.100 -0.032 0.000 0.768 43 P CB 0.757 32.448 31.700 -0.014 0.000 0.842 44 G N 1.679 110.422 108.800 -0.096 0.000 2.566 44 G HA2 0.500 4.460 3.960 0.001 0.000 0.311 44 G HA3 0.500 4.460 3.960 0.001 0.000 0.311 44 G C -0.515 174.325 174.900 -0.101 0.000 1.322 44 G CA -0.513 44.512 45.100 -0.125 0.000 0.969 44 G HN 0.532 nan 8.290 nan 0.000 0.490 45 D N 0.395 120.746 120.400 -0.081 0.000 2.594 45 D HA 0.067 4.707 4.640 0.001 0.000 0.256 45 D C 0.377 176.625 176.300 -0.087 0.000 1.393 45 D CA -0.334 53.624 54.000 -0.069 0.000 0.797 45 D CB 0.430 41.217 40.800 -0.020 0.000 1.110 45 D HN 0.629 nan 8.370 nan 0.000 0.495 46 R N 0.130 120.537 120.500 -0.154 0.000 2.668 46 R HA 0.564 4.904 4.340 0.001 0.000 0.272 46 R C -0.990 175.110 176.300 -0.334 0.000 1.019 46 R CA -1.029 54.914 56.100 -0.261 0.000 0.894 46 R CB 1.406 31.493 30.300 -0.355 0.000 1.228 46 R HN -0.015 nan 8.270 nan 0.000 0.460 47 L N -0.425 120.607 121.223 -0.318 0.000 2.375 47 L HA 0.642 4.983 4.340 0.001 0.000 0.268 47 L C -1.254 175.408 176.870 -0.346 0.000 1.058 47 L CA -0.917 53.796 54.840 -0.212 0.000 0.803 47 L CB 0.416 42.419 42.059 -0.093 0.000 1.212 47 L HN 0.607 nan 8.230 nan 0.000 0.451 48 Y N 0.709 121.053 120.300 0.074 0.000 2.499 48 Y HA 0.752 5.302 4.550 0.001 0.000 0.347 48 Y C -0.425 175.519 175.900 0.075 0.000 0.987 48 Y CA -1.083 57.057 58.100 0.067 0.000 1.044 48 Y CB 2.433 40.936 38.460 0.072 0.000 1.245 48 Y HN 0.433 nan 8.280 nan 0.000 0.461 49 V N 3.428 123.473 119.914 0.218 0.000 2.357 49 V HA 0.279 4.399 4.120 0.001 0.000 0.284 49 V C -0.337 175.828 176.094 0.118 0.000 1.018 49 V CA -1.088 61.307 62.300 0.157 0.000 0.841 49 V CB 1.269 33.170 31.823 0.131 0.000 0.991 49 V HN 0.572 nan 8.190 nan 0.000 0.437 50 V N 5.057 125.024 119.914 0.088 0.000 2.540 50 V HA 0.061 4.181 4.120 0.001 0.000 0.297 50 V C 1.554 177.668 176.094 0.034 0.000 1.024 50 V CA 1.224 63.549 62.300 0.041 0.000 1.105 50 V CB 1.002 32.834 31.823 0.016 0.000 0.938 50 V HN 1.122 nan 8.190 nan 0.000 0.482 51 T N 0.903 115.469 114.554 0.020 0.000 3.018 51 T HA 0.231 4.581 4.350 0.001 0.000 0.246 51 T C 0.289 174.992 174.700 0.004 0.000 1.026 51 T CA 0.276 62.383 62.100 0.013 0.000 1.081 51 T CB 0.203 69.075 68.868 0.008 0.000 0.970 51 T HN 0.818 nan 8.240 nan 0.000 0.475 52 E N -0.206 119.992 120.200 -0.003 0.000 2.390 52 E HA 0.559 4.909 4.350 0.001 0.000 0.280 52 E C -0.064 176.526 176.600 -0.017 0.000 0.992 52 E CA -1.004 55.391 56.400 -0.008 0.000 0.790 52 E CB 1.257 30.952 29.700 -0.009 0.000 1.248 52 E HN 0.514 nan 8.360 nan 0.000 0.447 53 G N 1.316 110.106 108.800 -0.017 0.000 2.685 53 G HA2 -0.093 3.867 3.960 0.001 0.000 0.387 53 G HA3 -0.093 3.867 3.960 0.001 0.000 0.387 53 G C -1.271 173.613 174.900 -0.028 0.000 1.324 53 G CA -0.524 44.560 45.100 -0.025 0.000 0.878 53 G HN 0.553 nan 8.290 nan 0.000 0.527 54 K N -0.861 119.517 120.400 -0.036 0.000 2.378 54 K HA 0.648 4.968 4.320 0.001 0.000 0.252 54 K C -0.769 175.798 176.600 -0.056 0.000 0.931 54 K CA -0.862 55.404 56.287 -0.036 0.000 0.794 54 K CB 2.840 35.325 32.500 -0.025 0.000 1.181 54 K HN 0.492 nan 8.250 nan 0.000 0.425 55 V N 2.825 122.701 119.914 -0.063 0.000 2.448 55 V HA 0.291 4.411 4.120 0.001 0.000 0.295 55 V C -0.330 175.731 176.094 -0.055 0.000 1.025 55 V CA -0.897 61.347 62.300 -0.093 0.000 0.859 55 V CB 1.490 33.218 31.823 -0.157 0.000 0.988 55 V HN 0.643 nan 8.190 nan 0.000 0.431 56 K N 5.238 125.619 120.400 -0.033 0.000 2.258 56 K HA 0.582 4.903 4.320 0.001 0.000 0.284 56 K C -1.144 175.487 176.600 0.052 0.000 1.051 56 K CA -0.449 55.858 56.287 0.034 0.000 0.923 56 K CB 0.663 33.203 32.500 0.068 0.000 1.046 56 K HN 0.630 nan 8.250 nan 0.000 0.474 57 L N 5.900 127.149 121.223 0.043 0.000 2.296 57 L HA 0.421 4.762 4.340 0.001 0.000 0.286 57 L C -0.654 176.255 176.870 0.066 0.000 1.023 57 L CA -0.919 53.916 54.840 -0.008 0.000 0.812 57 L CB 1.040 43.109 42.059 0.017 0.000 1.223 57 L HN 0.840 nan 8.230 nan 0.000 0.421 58 H N 1.117 120.201 119.070 0.023 0.000 2.894 58 H HA 0.776 5.332 4.556 0.001 0.000 0.367 58 H C -1.000 174.355 175.328 0.045 0.000 1.144 58 H CA -1.248 54.816 56.048 0.026 0.000 1.180 58 H CB 1.377 31.146 29.762 0.012 0.000 1.758 58 H HN 0.570 nan 8.280 nan 0.000 0.541 59 R N 0.707 121.272 120.500 0.109 0.000 2.919 59 R HA 0.764 5.105 4.340 0.001 0.000 0.260 59 R C -1.307 175.056 176.300 0.105 0.000 1.067 59 R CA -0.996 55.149 56.100 0.075 0.000 1.003 59 R CB 1.654 31.980 30.300 0.044 0.000 1.192 59 R HN 0.589 nan 8.270 nan 0.000 0.488 60 T N 0.724 115.328 114.554 0.083 0.000 2.797 60 T HA 0.350 4.701 4.350 0.001 0.000 0.279 60 T C -0.554 174.177 174.700 0.052 0.000 0.991 60 T CA -0.619 61.529 62.100 0.079 0.000 0.979 60 T CB 1.606 70.524 68.868 0.083 0.000 0.943 60 T HN 0.542 nan 8.240 nan 0.000 0.444 61 S N 2.187 117.914 115.700 0.044 0.000 2.722 61 S HA 0.480 4.951 4.470 0.001 0.000 0.292 61 S C -1.370 173.245 174.600 0.026 0.000 1.135 61 S CA -2.033 56.186 58.200 0.032 0.000 1.003 61 S CB 0.806 64.024 63.200 0.029 0.000 1.067 61 S HN 0.377 nan 8.310 nan 0.000 0.546 62 P HA -0.244 nan 4.420 nan 0.000 0.214 62 P C 0.758 178.067 177.300 0.016 0.000 1.099 62 P CA 2.108 65.218 63.100 0.016 0.000 0.976 62 P CB -0.296 31.412 31.700 0.013 0.000 0.774 63 D N -1.785 118.624 120.400 0.015 0.000 2.384 63 D HA 0.010 4.650 4.640 0.001 0.000 0.222 63 D C 1.071 177.379 176.300 0.015 0.000 0.976 63 D CA 1.246 55.254 54.000 0.013 0.000 0.915 63 D CB -1.018 39.789 40.800 0.011 0.000 0.896 63 D HN 0.437 nan 8.370 nan 0.000 0.523 64 G N -0.088 108.724 108.800 0.020 0.000 2.226 64 G HA2 -0.268 3.692 3.960 0.001 0.000 0.176 64 G HA3 -0.268 3.692 3.960 0.001 0.000 0.176 64 G C -0.149 174.767 174.900 0.027 0.000 1.042 64 G CA -0.274 44.840 45.100 0.024 0.000 0.732 64 G HN 0.484 nan 8.290 nan 0.000 0.494 65 R N 0.367 120.884 120.500 0.028 0.000 2.220 65 R HA 0.378 4.719 4.340 0.001 0.000 0.340 65 R C 0.032 176.357 176.300 0.041 0.000 1.076 65 R CA -0.595 55.521 56.100 0.027 0.000 0.920 65 R CB 0.318 30.632 30.300 0.022 0.000 1.062 65 R HN 0.204 nan 8.270 nan 0.000 0.469 66 E N 2.636 122.857 120.200 0.036 0.000 2.341 66 E HA -0.043 4.307 4.350 0.001 0.000 0.256 66 E C -0.787 175.838 176.600 0.041 0.000 1.125 66 E CA 0.435 56.865 56.400 0.050 0.000 0.939 66 E CB 0.212 29.900 29.700 -0.020 0.000 0.991 66 E HN 0.453 nan 8.360 nan 0.000 0.458 70 A N -0.057 122.792 122.820 0.048 0.000 2.597 70 A HA 0.661 4.981 4.320 0.001 0.000 0.292 70 A C -1.807 175.796 177.584 0.032 0.000 1.057 70 A CA -0.237 51.822 52.037 0.037 0.000 0.674 70 A CB 1.870 20.892 19.000 0.036 0.000 1.278 70 A HN -0.103 nan 8.150 nan 0.000 0.416 71 V N 1.374 121.301 119.914 0.022 0.000 2.409 71 V HA 0.516 4.637 4.120 0.001 0.000 0.291 71 V C -0.552 175.547 176.094 0.010 0.000 1.020 71 V CA -0.503 61.804 62.300 0.012 0.000 0.848 71 V CB 1.477 33.304 31.823 0.007 0.000 0.990 71 V HN 0.724 nan 8.190 nan 0.000 0.430 72 V N 4.771 124.686 119.914 0.002 0.000 2.370 72 V HA 0.799 4.919 4.120 0.001 0.000 0.283 72 V C 0.732 176.826 176.094 -0.001 0.000 1.023 72 V CA -0.014 62.291 62.300 0.007 0.000 0.857 72 V CB 1.361 33.192 31.823 0.012 0.000 0.985 72 V HN 0.930 nan 8.190 nan 0.000 0.443 73 G N 5.075 113.880 108.800 0.008 0.000 2.887 73 G HA2 0.693 4.653 3.960 0.001 0.000 0.277 73 G HA3 0.693 4.653 3.960 0.001 0.000 0.277 73 G C -3.051 171.857 174.900 0.013 0.000 1.346 73 G CA -1.992 43.111 45.100 0.005 0.000 1.058 73 G HN 0.513 nan 8.290 nan 0.000 0.535 74 P HA 0.057 nan 4.420 nan 0.000 0.264 74 P C 0.572 177.889 177.300 0.029 0.000 1.183 74 P CA 1.663 64.773 63.100 0.018 0.000 0.763 74 P CB 1.152 32.859 31.700 0.012 0.000 0.807 75 S N -0.183 115.540 115.700 0.039 0.000 3.228 75 S HA -0.234 4.236 4.470 0.001 0.000 0.282 75 S C -0.030 174.609 174.600 0.066 0.000 1.286 75 S CA 1.037 59.269 58.200 0.054 0.000 1.066 75 S CB -2.407 60.820 63.200 0.046 0.000 1.277 75 S HN 0.596 nan 8.310 nan 0.000 0.661 76 E N 0.616 120.853 120.200 0.061 0.000 2.212 76 E HA 0.712 5.063 4.350 0.001 0.000 0.270 76 E C -0.055 176.596 176.600 0.086 0.000 0.956 76 E CA -0.966 55.473 56.400 0.065 0.000 0.825 76 E CB 1.117 30.845 29.700 0.048 0.000 1.167 76 E HN 0.405 nan 8.360 nan 0.000 0.400 77 L N 2.866 124.143 121.223 0.090 0.000 2.343 77 L HA 0.538 4.878 4.340 0.001 0.000 0.275 77 L C -0.189 176.756 176.870 0.125 0.000 1.056 77 L CA -0.665 54.243 54.840 0.115 0.000 0.804 77 L CB 0.712 42.823 42.059 0.086 0.000 1.203 77 L HN 0.409 nan 8.230 nan 0.000 0.440 78 I N 0.928 121.611 120.570 0.188 0.000 2.465 78 I HA 0.383 4.553 4.170 0.001 0.000 0.291 78 I C 0.729 177.003 176.117 0.261 0.000 1.014 78 I CA -0.413 61.033 61.300 0.243 0.000 1.093 78 I CB 1.885 40.068 38.000 0.304 0.000 1.267 78 I HN 0.843 nan 8.210 nan 0.000 0.431 79 G N 4.046 112.954 108.800 0.180 0.000 2.246 79 G HA2 -0.283 3.677 3.960 0.001 0.000 0.273 79 G HA3 -0.283 3.677 3.960 0.001 0.000 0.273 79 G C 0.800 175.704 174.900 0.007 0.000 1.055 79 G CA 0.712 45.854 45.100 0.071 0.000 0.851 79 G HN 0.894 nan 8.290 nan 0.000 0.500 80 E N -0.644 119.570 120.200 0.022 0.000 2.070 80 E HA -0.153 4.197 4.350 0.001 0.000 0.197 80 E C 2.333 178.913 176.600 -0.035 0.000 1.004 80 E CA 1.384 57.778 56.400 -0.010 0.000 0.805 80 E CB -0.165 29.548 29.700 0.022 0.000 0.744 80 E HN 0.659 nan 8.360 nan 0.000 0.451 81 L N 0.481 121.716 121.223 0.020 0.000 2.492 81 L HA 0.007 4.347 4.340 0.001 0.000 0.223 81 L C 2.570 179.441 176.870 0.002 0.000 1.132 81 L CA 0.415 55.306 54.840 0.086 0.000 0.850 81 L CB -0.129 41.985 42.059 0.092 0.000 0.966 81 L HN 0.150 nan 8.230 nan 0.000 0.454 82 S N 0.762 116.420 115.700 -0.070 0.000 2.419 82 S HA -0.197 4.274 4.470 0.001 0.000 0.235 82 S C 1.952 176.466 174.600 -0.142 0.000 1.019 82 S CA 1.140 59.275 58.200 -0.108 0.000 0.982 82 S CB -0.113 63.007 63.200 -0.132 0.000 0.789 82 S HN 0.366 nan 8.310 nan 0.000 0.490 83 L N 0.320 121.390 121.223 -0.255 0.000 2.046 83 L HA 0.095 4.435 4.340 0.001 0.000 0.208 83 L C 1.642 178.355 176.870 -0.261 0.000 1.077 83 L CA 2.032 56.644 54.840 -0.381 0.000 0.747 83 L CB -0.777 40.841 42.059 -0.734 0.000 0.896 83 L HN 0.375 nan 8.230 nan 0.000 0.432 84 F N -1.221 118.799 119.950 0.117 0.000 2.446 84 F HA 0.204 4.731 4.527 0.001 0.000 0.292 84 F C 0.730 176.545 175.800 0.025 0.000 1.096 84 F CA 0.138 58.217 58.000 0.132 0.000 1.438 84 F CB -0.244 38.797 39.000 0.068 0.000 1.107 84 F HN 0.130 nan 8.300 nan 0.000 0.546 85 D N 0.229 120.691 120.400 0.103 0.000 2.443 85 D HA 0.285 4.925 4.640 0.001 0.000 0.281 85 D C -2.870 173.379 176.300 -0.085 0.000 1.210 85 D CA -2.305 51.686 54.000 -0.015 0.000 0.875 85 D CB 0.770 41.589 40.800 0.032 0.000 1.125 85 D HN -0.170 nan 8.370 nan 0.000 0.503 86 P HA 0.374 nan 4.420 nan 0.000 0.263 86 P C 0.117 177.354 177.300 -0.105 0.000 1.175 86 P CA 0.221 63.233 63.100 -0.148 0.000 0.761 86 P CB 1.148 32.730 31.700 -0.195 0.000 0.794 87 G N 2.701 111.446 108.800 -0.091 0.000 2.430 87 G HA2 0.430 4.391 3.960 0.001 0.000 0.300 87 G HA3 0.430 4.391 3.960 0.001 0.000 0.300 87 G C -3.311 171.540 174.900 -0.082 0.000 1.330 87 G CA -0.847 44.209 45.100 -0.073 0.000 0.813 87 G HN 0.233 nan 8.290 nan 0.000 0.487 88 P HA 0.227 nan 4.420 nan 0.000 0.271 88 P C -0.299 176.938 177.300 -0.106 0.000 1.220 88 P CA -0.308 62.749 63.100 -0.071 0.000 0.768 88 P CB 0.530 32.205 31.700 -0.041 0.000 0.848 89 R N 2.289 122.691 120.500 -0.162 0.000 2.504 89 R HA 0.016 4.356 4.340 0.001 0.000 0.291 89 R C 1.346 177.577 176.300 -0.115 0.000 0.974 89 R CA 0.536 56.484 56.100 -0.254 0.000 1.077 89 R CB -0.775 29.271 30.300 -0.423 0.000 0.926 89 R HN 0.537 nan 8.270 nan 0.000 0.407 90 T N -1.067 113.435 114.554 -0.088 0.000 3.160 90 T HA 0.325 4.676 4.350 0.001 0.000 0.257 90 T C 0.633 175.338 174.700 0.009 0.000 1.147 90 T CA 0.368 62.453 62.100 -0.025 0.000 1.064 90 T CB 0.186 69.046 68.868 -0.014 0.000 0.949 90 T HN 0.630 nan 8.240 nan 0.000 0.526 91 A N 0.094 122.935 122.820 0.034 0.000 2.586 91 A HA 0.616 4.937 4.320 0.001 0.000 0.291 91 A C -0.571 177.088 177.584 0.125 0.000 1.062 91 A CA -0.945 51.124 52.037 0.053 0.000 0.666 91 A CB 0.703 19.737 19.000 0.057 0.000 1.281 91 A HN 0.139 nan 8.150 nan 0.000 0.421 92 T N 1.023 115.505 114.554 -0.120 0.000 2.799 92 T HA 0.580 4.930 4.350 0.001 0.000 0.286 92 T C 0.403 174.836 174.700 -0.444 0.000 0.973 92 T CA 0.421 62.378 62.100 -0.238 0.000 1.035 92 T CB 1.344 69.983 68.868 -0.382 0.000 0.932 92 T HN 1.236 nan 8.240 nan 0.000 0.469 93 G N 2.106 110.574 108.800 -0.553 0.000 2.384 93 G HA2 0.534 4.494 3.960 0.001 0.000 0.316 93 G HA3 0.534 4.494 3.960 0.001 0.000 0.316 93 G C -0.480 174.158 174.900 -0.438 0.000 1.160 93 G CA -0.456 44.265 45.100 -0.632 0.000 0.936 93 G HN 0.628 nan 8.290 nan 0.000 0.455 94 T N 1.367 115.804 114.554 -0.195 0.000 2.824 94 T HA 0.582 4.932 4.350 0.001 0.000 0.282 94 T C 0.444 175.076 174.700 -0.112 0.000 0.993 94 T CA -0.191 61.845 62.100 -0.106 0.000 0.967 94 T CB 1.747 70.651 68.868 0.059 0.000 0.960 94 T HN 0.832 nan 8.240 nan 0.000 0.441 95 A N 3.348 126.090 122.820 -0.129 0.000 2.491 95 A HA 0.372 4.693 4.320 0.001 0.000 0.261 95 A C 1.163 178.707 177.584 -0.068 0.000 1.101 95 A CA -0.220 51.753 52.037 -0.106 0.000 0.772 95 A CB -0.237 18.699 19.000 -0.106 0.000 1.043 95 A HN 1.001 nan 8.150 nan 0.000 0.501 96 L N 2.074 123.263 121.223 -0.057 0.000 2.446 96 L HA 0.079 4.419 4.340 0.001 0.000 0.219 96 L C 1.335 178.182 176.870 -0.038 0.000 1.116 96 L CA 1.218 56.033 54.840 -0.041 0.000 0.844 96 L CB -0.264 41.775 42.059 -0.033 0.000 0.970 96 L HN 0.957 nan 8.230 nan 0.000 0.457 97 T N -4.905 109.624 114.554 -0.041 0.000 2.696 97 T HA 0.337 4.687 4.350 0.001 0.000 0.291 97 T C -0.532 174.144 174.700 -0.041 0.000 1.095 97 T CA -0.850 61.229 62.100 -0.035 0.000 1.026 97 T CB 1.865 70.715 68.868 -0.030 0.000 1.390 97 T HN -0.235 nan 8.240 nan 0.000 0.513 98 E N -0.057 120.122 120.200 -0.034 0.000 2.415 98 E HA 0.482 4.832 4.350 0.001 0.000 0.263 98 E C -1.058 175.518 176.600 -0.039 0.000 0.995 98 E CA 0.123 56.502 56.400 -0.036 0.000 0.915 98 E CB 0.436 30.119 29.700 -0.027 0.000 0.951 98 E HN 0.551 nan 8.360 nan 0.000 0.449 99 V N 4.713 124.597 119.914 -0.049 0.000 2.735 99 V HA 0.427 4.548 4.120 0.001 0.000 0.310 99 V C -0.427 175.639 176.094 -0.048 0.000 1.061 99 V CA -0.892 61.376 62.300 -0.054 0.000 0.913 99 V CB 2.160 33.933 31.823 -0.084 0.000 1.005 99 V HN 0.569 nan 8.190 nan 0.000 0.428 100 K N 4.090 124.470 120.400 -0.034 0.000 2.324 100 K HA 0.846 5.166 4.320 0.001 0.000 0.253 100 K C -1.759 174.836 176.600 -0.008 0.000 0.932 100 K CA -0.695 55.579 56.287 -0.021 0.000 0.799 100 K CB 2.373 34.866 32.500 -0.012 0.000 1.154 100 K HN 0.371 nan 8.250 nan 0.000 0.425 101 L N 2.068 123.298 121.223 0.012 0.000 2.350 101 L HA 0.573 4.913 4.340 0.001 0.000 0.260 101 L C -0.891 176.032 176.870 0.089 0.000 1.015 101 L CA -0.795 54.084 54.840 0.064 0.000 0.821 101 L CB 1.317 43.428 42.059 0.087 0.000 1.370 101 L HN 0.378 nan 8.230 nan 0.000 0.416 102 L N 1.576 122.858 121.223 0.098 0.000 2.322 102 L HA 0.889 5.230 4.340 0.001 0.000 0.281 102 L C -0.256 176.655 176.870 0.069 0.000 1.014 102 L CA -0.668 54.203 54.840 0.051 0.000 0.815 102 L CB 1.801 43.852 42.059 -0.012 0.000 1.247 102 L HN 0.775 nan 8.230 nan 0.000 0.421 103 A N 3.859 126.678 122.820 -0.001 0.000 2.342 103 A HA 0.780 5.100 4.320 0.001 0.000 0.323 103 A C -1.259 176.218 177.584 -0.178 0.000 1.125 103 A CA -0.446 51.500 52.037 -0.151 0.000 0.785 103 A CB 1.514 20.434 19.000 -0.132 0.000 1.221 103 A HN 0.546 nan 8.150 nan 0.000 0.463 104 L N 2.595 123.686 121.223 -0.220 0.000 2.372 104 L HA 0.707 5.047 4.340 0.001 0.000 0.274 104 L C 0.417 177.183 176.870 -0.172 0.000 0.988 104 L CA 0.133 54.867 54.840 -0.176 0.000 0.833 104 L CB 1.539 43.510 42.059 -0.147 0.000 1.236 104 L HN 0.803 nan 8.230 nan 0.000 0.410 105 G N 1.191 109.914 108.800 -0.129 0.000 2.451 105 G HA2 0.202 4.162 3.960 0.001 0.000 0.303 105 G HA3 0.202 4.162 3.960 0.001 0.000 0.303 105 G C 0.366 175.244 174.900 -0.038 0.000 1.166 105 G CA -0.124 44.924 45.100 -0.088 0.000 0.884 105 G HN 0.868 nan 8.290 nan 0.000 0.514 106 H N 0.717 119.737 119.070 -0.083 0.000 2.387 106 H HA -0.114 4.443 4.556 0.001 0.000 0.299 106 H C 2.511 177.842 175.328 0.005 0.000 1.099 106 H CA 2.574 58.596 56.048 -0.044 0.000 1.315 106 H CB -0.176 29.564 29.762 -0.036 0.000 1.380 106 H HN 0.527 nan 8.280 nan 0.000 0.513 107 G N -0.461 108.316 108.800 -0.039 0.000 2.498 107 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 107 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 107 G C 1.066 175.929 174.900 -0.061 0.000 1.119 107 G CA 0.890 45.956 45.100 -0.057 0.000 0.766 107 G HN 0.452 nan 8.290 nan 0.000 0.552 108 D N -0.224 120.145 120.400 -0.051 0.000 2.347 108 D HA 0.023 4.663 4.640 0.001 0.000 0.213 108 D C 2.222 178.554 176.300 0.053 0.000 0.985 108 D CA -0.102 53.889 54.000 -0.016 0.000 0.879 108 D CB 0.284 41.056 40.800 -0.047 0.000 0.919 108 D HN 0.217 nan 8.370 nan 0.000 0.526 109 L N 1.010 122.242 121.223 0.016 0.000 1.988 109 L HA -0.132 4.208 4.340 0.001 0.000 0.207 109 L C 2.313 179.242 176.870 0.099 0.000 1.071 109 L CA 1.798 56.708 54.840 0.116 0.000 0.744 109 L CB -0.598 41.461 42.059 -0.000 0.000 0.893 109 L HN -0.092 nan 8.230 nan 0.000 0.433 110 Q N -0.787 119.008 119.800 -0.009 0.000 2.061 110 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 110 Q C -0.417 175.608 176.000 0.043 0.000 0.984 110 Q CA 2.249 58.055 55.803 0.004 0.000 0.846 110 Q CB -0.858 27.867 28.738 -0.022 0.000 0.902 110 Q HN 0.398 nan 8.270 nan 0.000 0.421 111 P HA -0.182 nan 4.420 nan 0.000 0.218 111 P C 0.431 177.825 177.300 0.156 0.000 1.148 111 P CA 1.022 64.169 63.100 0.079 0.000 0.822 111 P CB -0.311 31.426 31.700 0.061 0.000 0.784 112 W N 0.765 122.052 121.300 -0.021 0.000 2.379 112 W HA -0.085 4.575 4.660 0.000 0.000 0.307 112 W C 1.836 178.356 176.519 0.001 0.000 1.200 112 W CA 1.183 58.521 57.345 -0.011 0.000 1.297 112 W CB -1.240 28.216 29.460 -0.008 0.000 1.140 112 W HN -0.205 nan 8.180 nan 0.000 0.507 113 L N 0.873 122.073 121.223 -0.037 0.000 2.191 113 L HA -0.231 4.109 4.340 0.001 0.000 0.212 113 L C 2.308 179.126 176.870 -0.086 0.000 1.103 113 L CA 1.230 55.960 54.840 -0.183 0.000 0.769 113 L CB -1.022 40.954 42.059 -0.138 0.000 0.908 113 L HN 0.057 nan 8.230 nan 0.000 0.438 114 N N -0.222 118.469 118.700 -0.014 0.000 2.244 114 N HA -0.122 4.618 4.740 0.001 0.000 0.183 114 N C 1.781 177.296 175.510 0.008 0.000 1.016 114 N CA 1.269 54.318 53.050 -0.002 0.000 0.866 114 N CB 0.177 38.673 38.487 0.016 0.000 0.980 114 N HN 0.196 nan 8.380 nan 0.000 0.430 115 V N 0.629 120.566 119.914 0.039 0.000 2.599 115 V HA 0.047 4.168 4.120 0.001 0.000 0.245 115 V C 0.883 176.994 176.094 0.029 0.000 1.046 115 V CA 0.955 63.287 62.300 0.054 0.000 1.065 115 V CB 0.079 31.966 31.823 0.107 0.000 0.703 115 V HN 0.147 nan 8.190 nan 0.000 0.464 116 R N 0.843 121.331 120.500 -0.021 0.000 2.587 116 R HA 0.272 4.612 4.340 0.001 0.000 0.283 116 R C -1.994 174.195 176.300 -0.186 0.000 1.472 116 R CA -1.787 54.257 56.100 -0.092 0.000 1.578 116 R CB 0.718 30.960 30.300 -0.097 0.000 1.130 116 R HN 0.316 nan 8.270 nan 0.000 0.602 117 P HA -0.154 nan 4.420 nan 0.000 0.218 117 P C 0.342 177.562 177.300 -0.133 0.000 1.149 117 P CA 1.236 64.265 63.100 -0.119 0.000 0.817 117 P CB 0.474 32.132 31.700 -0.069 0.000 0.785 118 E N -0.110 120.023 120.200 -0.112 0.000 2.418 118 E HA -0.050 4.301 4.350 0.001 0.000 0.197 118 E C 1.884 178.408 176.600 -0.127 0.000 1.026 118 E CA 0.345 56.687 56.400 -0.096 0.000 0.862 118 E CB -1.674 27.991 29.700 -0.059 0.000 0.799 118 E HN 0.077 nan 8.360 nan 0.000 0.518 119 V N 0.971 120.757 119.914 -0.212 0.000 2.759 119 V HA -0.207 3.914 4.120 0.001 0.000 0.256 119 V C 2.245 178.189 176.094 -0.249 0.000 1.080 119 V CA 1.485 63.618 62.300 -0.279 0.000 1.101 119 V CB -0.696 30.762 31.823 -0.608 0.000 0.698 119 V HN 0.461 nan 8.190 nan 0.000 0.477 120 A N 0.932 123.616 122.820 -0.227 0.000 1.908 120 A HA -0.254 4.066 4.320 0.001 0.000 0.218 120 A C 2.513 180.019 177.584 -0.131 0.000 1.181 120 A CA 2.618 54.551 52.037 -0.172 0.000 0.627 120 A CB -0.944 17.974 19.000 -0.137 0.000 0.818 120 A HN 0.631 nan 8.150 nan 0.000 0.445 121 T N -2.369 112.122 114.554 -0.105 0.000 2.904 121 T HA 0.179 4.529 4.350 0.001 0.000 0.267 121 T C 1.928 176.584 174.700 -0.073 0.000 1.059 121 T CA 1.405 63.456 62.100 -0.082 0.000 1.137 121 T CB -0.476 68.354 68.868 -0.063 0.000 0.879 121 T HN 0.541 nan 8.240 nan 0.000 0.467 122 A N 1.704 124.487 122.820 -0.062 0.000 1.930 122 A HA 0.201 4.521 4.320 0.001 0.000 0.217 122 A C 2.405 179.968 177.584 -0.034 0.000 1.175 122 A CA 1.139 53.158 52.037 -0.030 0.000 0.627 122 A CB -0.825 18.179 19.000 0.007 0.000 0.815 122 A HN 0.537 nan 8.150 nan 0.000 0.443 123 L N -0.798 120.391 121.223 -0.057 0.000 2.056 123 L HA -0.132 4.209 4.340 0.001 0.000 0.207 123 L C 2.526 179.275 176.870 -0.201 0.000 1.078 123 L CA 0.863 55.649 54.840 -0.090 0.000 0.749 123 L CB -0.617 41.407 42.059 -0.059 0.000 0.901 123 L HN 0.336 nan 8.230 nan 0.000 0.433 124 L N -0.213 120.894 121.223 -0.192 0.000 2.042 124 L HA -0.255 4.086 4.340 0.001 0.000 0.210 124 L C 2.866 179.655 176.870 -0.135 0.000 1.076 124 L CA 1.395 56.123 54.840 -0.187 0.000 0.749 124 L CB -0.477 41.497 42.059 -0.141 0.000 0.893 124 L HN 0.257 nan 8.230 nan 0.000 0.432 125 R N 0.120 120.563 120.500 -0.095 0.000 2.081 125 R HA -0.179 4.162 4.340 0.001 0.000 0.235 125 R C 2.306 178.565 176.300 -0.067 0.000 1.131 125 R CA 1.499 57.559 56.100 -0.067 0.000 0.960 125 R CB -0.265 30.009 30.300 -0.044 0.000 0.856 125 R HN 0.338 nan 8.270 nan 0.000 0.436 126 A N -0.000 122.775 122.820 -0.074 0.000 1.898 126 A HA -0.068 4.252 4.320 0.001 0.000 0.216 126 A C 2.231 179.767 177.584 -0.080 0.000 1.181 126 A CA 1.537 53.535 52.037 -0.064 0.000 0.620 126 A CB -0.403 18.560 19.000 -0.062 0.000 0.819 126 A HN 0.230 nan 8.150 nan 0.000 0.442 127 V N -0.263 119.571 119.914 -0.133 0.000 2.379 127 V HA -0.155 3.966 4.120 0.001 0.000 0.245 127 V C 3.015 179.053 176.094 -0.092 0.000 1.044 127 V CA 1.665 63.886 62.300 -0.132 0.000 1.036 127 V CB -1.143 30.524 31.823 -0.259 0.000 0.664 127 V HN 0.585 nan 8.190 nan 0.000 0.453 128 A N 0.227 122.989 122.820 -0.096 0.000 1.972 128 A HA -0.253 4.068 4.320 0.001 0.000 0.219 128 A C 2.302 179.858 177.584 -0.046 0.000 1.169 128 A CA 2.112 54.108 52.037 -0.067 0.000 0.635 128 A CB -0.490 18.470 19.000 -0.067 0.000 0.810 128 A HN 0.450 nan 8.150 nan 0.000 0.446 129 R N -0.138 120.336 120.500 -0.043 0.000 2.066 129 R HA -0.040 4.300 4.340 0.001 0.000 0.232 129 R C 2.344 178.630 176.300 -0.023 0.000 1.131 129 R CA 1.474 57.557 56.100 -0.029 0.000 0.955 129 R CB -0.365 29.921 30.300 -0.024 0.000 0.851 129 R HN 0.475 nan 8.270 nan 0.000 0.432 130 R N 0.033 120.518 120.500 -0.025 0.000 2.113 130 R HA -0.194 4.146 4.340 0.001 0.000 0.244 130 R C 2.129 178.420 176.300 -0.014 0.000 1.142 130 R CA 1.689 57.780 56.100 -0.015 0.000 0.953 130 R CB -0.931 29.362 30.300 -0.012 0.000 0.860 130 R HN 0.237 nan 8.270 nan 0.000 0.438 131 L N 1.288 122.499 121.223 -0.021 0.000 2.093 131 L HA -0.110 4.231 4.340 0.001 0.000 0.208 131 L C 2.613 179.473 176.870 -0.016 0.000 1.085 131 L CA 1.631 56.460 54.840 -0.019 0.000 0.755 131 L CB -0.524 41.520 42.059 -0.026 0.000 0.904 131 L HN 0.063 nan 8.230 nan 0.000 0.435 132 R N -0.525 119.964 120.500 -0.019 0.000 2.066 132 R HA -0.183 4.157 4.340 0.001 0.000 0.232 132 R C 2.267 178.560 176.300 -0.011 0.000 1.131 132 R CA 1.666 57.757 56.100 -0.016 0.000 0.955 132 R CB -0.135 30.154 30.300 -0.018 0.000 0.851 132 R HN 0.242 nan 8.270 nan 0.000 0.432 133 K N -0.346 120.048 120.400 -0.010 0.000 2.097 133 K HA -0.031 4.289 4.320 0.001 0.000 0.205 133 K C 2.000 178.598 176.600 -0.004 0.000 1.050 133 K CA 1.812 58.096 56.287 -0.006 0.000 0.938 133 K CB -0.035 32.462 32.500 -0.005 0.000 0.718 133 K HN 0.190 nan 8.250 nan 0.000 0.442 134 T N 1.112 115.664 114.554 -0.004 0.000 2.580 134 T HA -0.244 4.106 4.350 0.001 0.000 0.265 134 T C 1.623 176.320 174.700 -0.004 0.000 1.063 134 T CA 1.732 63.830 62.100 -0.003 0.000 1.170 134 T CB -0.498 68.368 68.868 -0.003 0.000 0.863 134 T HN 0.364 nan 8.240 nan 0.000 0.418 135 N N 0.851 119.547 118.700 -0.006 0.000 2.149 135 N HA -0.177 4.563 4.740 0.001 0.000 0.188 135 N C 1.351 176.858 175.510 -0.005 0.000 1.019 135 N CA 1.686 54.732 53.050 -0.006 0.000 0.857 135 N CB -0.250 38.232 38.487 -0.008 0.000 0.997 135 N HN 0.282 nan 8.380 nan 0.000 0.426 136 D N 0.632 121.028 120.400 -0.005 0.000 2.117 136 D HA 0.069 4.709 4.640 0.001 0.000 0.198 136 D C 0.873 177.172 176.300 -0.003 0.000 0.982 136 D CA 0.808 54.806 54.000 -0.004 0.000 0.828 136 D CB -0.361 40.436 40.800 -0.005 0.000 0.967 136 D HN 0.413 nan 8.370 nan 0.000 0.464 145 D N 0.116 120.515 120.400 -0.001 0.000 2.620 145 D HA 0.406 5.047 4.640 0.001 0.000 0.260 145 D C 1.277 177.577 176.300 -0.000 0.000 1.367 145 D CA 0.221 54.221 54.000 -0.000 0.000 0.805 145 D CB -0.014 40.786 40.800 -0.000 0.000 1.096 145 D HN 1.134 nan 8.370 nan 0.000 0.488 146 G N -0.456 108.343 108.800 -0.000 0.000 2.179 146 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 146 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 146 G C 0.448 175.348 174.900 -0.000 0.000 0.977 146 G CA 0.263 45.363 45.100 -0.000 0.000 0.641 146 G HN 0.965 nan 8.290 nan 0.000 0.533 147 S N 0.000 115.700 115.700 -0.000 0.000 2.498 147 S HA 0.000 4.470 4.470 0.001 0.000 0.327 147 S CA 0.000 58.200 58.200 0.000 0.000 1.107 147 S CB 0.000 63.200 63.200 0.000 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517