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 2r8y_1_G DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.890 176.870 0.033 0.000 1.165 8 L CA 0.000 54.854 54.840 0.023 0.000 0.813 8 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 A N 1.612 124.450 122.820 0.029 0.000 2.409 9 A HA 0.668 4.989 4.320 0.001 0.000 0.262 9 A C 0.667 178.274 177.584 0.040 0.000 1.113 9 A CA 0.635 52.693 52.037 0.034 0.000 0.790 9 A CB -0.203 18.811 19.000 0.023 0.000 1.046 9 A HN 1.978 nan 8.150 nan 0.000 0.496 10 T N -1.552 113.038 114.554 0.061 0.000 2.901 10 T HA 0.342 4.692 4.350 0.001 0.000 0.293 10 T C 0.990 175.719 174.700 0.049 0.000 1.084 10 T CA -0.065 62.082 62.100 0.078 0.000 1.008 10 T CB 0.669 69.627 68.868 0.150 0.000 1.170 10 T HN 1.406 nan 8.240 nan 0.000 0.509 11 C N -0.091 119.196 119.300 -0.022 0.000 2.430 11 C HA 0.137 4.598 4.460 0.001 0.000 0.288 11 C C 1.507 176.325 174.990 -0.288 0.000 1.448 11 C CA -0.046 58.862 59.018 -0.184 0.000 1.784 11 C CB -2.357 25.205 27.740 -0.298 0.000 1.776 11 C HN 0.814 nan 8.230 nan 0.000 0.547 12 Y N 1.871 122.205 120.300 0.056 0.000 2.458 12 Y HA 0.481 5.032 4.550 0.001 0.000 0.256 12 Y C 1.512 177.457 175.900 0.075 0.000 1.159 12 Y CA 0.628 58.772 58.100 0.072 0.000 1.261 12 Y CB -0.131 38.395 38.460 0.110 0.000 1.119 12 Y HN 0.620 nan 8.280 nan 0.000 0.524 13 G N -0.159 108.752 108.800 0.185 0.000 2.362 13 G HA2 -0.010 3.951 3.960 0.001 0.000 0.656 13 G HA3 -0.010 3.951 3.960 0.001 0.000 0.656 13 G C -3.206 171.777 174.900 0.138 0.000 1.376 13 G CA -1.631 43.553 45.100 0.139 0.000 0.971 13 G HN -0.232 nan 8.290 nan 0.000 0.636 14 P HA 0.393 nan 4.420 nan 0.000 0.267 14 P C 0.387 177.758 177.300 0.119 0.000 1.200 14 P CA 0.021 63.175 63.100 0.089 0.000 0.772 14 P CB 1.047 32.787 31.700 0.067 0.000 0.855 15 V N -0.565 119.404 119.914 0.091 0.000 2.960 15 V HA 0.737 4.858 4.120 0.001 0.000 0.315 15 V C -0.022 176.109 176.094 0.062 0.000 1.087 15 V CA -1.050 61.306 62.300 0.094 0.000 0.982 15 V CB 1.666 33.497 31.823 0.013 0.000 1.039 15 V HN 0.585 nan 8.190 nan 0.000 0.437 16 S N 1.882 117.623 115.700 0.068 0.000 2.585 16 S HA 0.559 5.029 4.470 0.001 0.000 0.273 16 S C 1.402 176.019 174.600 0.029 0.000 1.339 16 S CA 0.078 58.308 58.200 0.050 0.000 1.028 16 S CB 1.200 64.435 63.200 0.059 0.000 0.906 16 S HN 1.983 nan 8.310 nan 0.000 0.528 17 A N 1.316 124.151 122.820 0.025 0.000 1.948 17 A HA -0.157 4.164 4.320 0.001 0.000 0.220 17 A C 1.889 179.482 177.584 0.015 0.000 1.177 17 A CA 1.987 54.034 52.037 0.017 0.000 0.636 17 A CB -1.157 17.853 19.000 0.017 0.000 0.815 17 A HN 0.949 nan 8.150 nan 0.000 0.449 18 D N -0.385 120.028 120.400 0.023 0.000 2.097 18 D HA -0.108 4.532 4.640 0.001 0.000 0.195 18 D C 1.986 178.299 176.300 0.021 0.000 0.989 18 D CA 1.504 55.519 54.000 0.025 0.000 0.827 18 D CB -0.230 40.591 40.800 0.035 0.000 0.966 18 D HN 0.157 nan 8.370 nan 0.000 0.456 19 V N 0.612 120.539 119.914 0.022 0.000 2.343 19 V HA -0.261 3.860 4.120 0.001 0.000 0.247 19 V C 2.529 178.599 176.094 -0.039 0.000 1.051 19 V CA 1.792 64.090 62.300 -0.002 0.000 1.036 19 V CB -0.482 31.337 31.823 -0.006 0.000 0.654 19 V HN 0.226 nan 8.190 nan 0.000 0.451 20 M N 0.543 120.122 119.600 -0.034 0.000 2.117 20 M HA -0.075 4.406 4.480 0.001 0.000 0.262 20 M C 2.065 178.353 176.300 -0.019 0.000 1.065 20 M CA 2.137 57.415 55.300 -0.036 0.000 1.114 20 M CB -0.729 31.858 32.600 -0.021 0.000 1.361 20 M HN 0.269 nan 8.290 nan 0.000 0.408 21 A N -0.244 122.573 122.820 -0.006 0.000 1.902 21 A HA -0.217 4.103 4.320 0.001 0.000 0.217 21 A C 2.163 179.748 177.584 0.001 0.000 1.181 21 A CA 2.071 54.109 52.037 0.000 0.000 0.623 21 A CB -0.655 18.349 19.000 0.007 0.000 0.818 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 K N -0.339 120.062 120.400 0.002 0.000 2.057 22 K HA -0.005 4.315 4.320 0.001 0.000 0.206 22 K C 2.298 178.897 176.600 -0.000 0.000 1.050 22 K CA 1.076 57.368 56.287 0.007 0.000 0.935 22 K CB -0.330 32.180 32.500 0.017 0.000 0.715 22 K HN 0.426 nan 8.250 nan 0.000 0.439 23 A N 1.678 124.488 122.820 -0.018 0.000 1.933 23 A HA -0.216 4.105 4.320 0.001 0.000 0.218 23 A C 2.100 179.676 177.584 -0.014 0.000 1.175 23 A CA 1.458 53.479 52.037 -0.027 0.000 0.628 23 A CB -0.378 18.587 19.000 -0.059 0.000 0.814 23 A HN 0.259 nan 8.150 nan 0.000 0.444 24 E N 0.457 120.651 120.200 -0.010 0.000 2.209 24 E HA -0.195 4.155 4.350 0.001 0.000 0.196 24 E C 0.824 177.424 176.600 -0.000 0.000 0.993 24 E CA 1.393 57.790 56.400 -0.005 0.000 0.819 24 E CB -0.232 29.466 29.700 -0.003 0.000 0.745 24 E HN 0.675 nan 8.360 nan 0.000 0.477 25 N N -0.302 118.399 118.700 0.002 0.000 2.280 25 N HA 0.073 4.814 4.740 0.001 0.000 0.192 25 N C -0.260 175.255 175.510 0.007 0.000 1.109 25 N CA -0.127 52.925 53.050 0.005 0.000 0.855 25 N CB 0.477 38.968 38.487 0.007 0.000 0.974 25 N HN 0.050 nan 8.380 nan 0.000 0.482 26 I N 1.174 121.748 120.570 0.008 0.000 2.452 26 I HA 0.075 4.245 4.170 0.001 0.000 0.287 26 I C 1.117 177.240 176.117 0.009 0.000 1.079 26 I CA 0.375 61.683 61.300 0.013 0.000 1.387 26 I CB 0.953 38.962 38.000 0.014 0.000 1.404 26 I HN 0.139 nan 8.210 nan 0.000 0.522 27 R N 4.423 124.929 120.500 0.010 0.000 2.373 27 R HA 0.295 4.635 4.340 0.001 0.000 0.221 27 R C -0.425 175.878 176.300 0.005 0.000 0.893 27 R CA -0.152 55.951 56.100 0.004 0.000 1.049 27 R CB 0.706 31.005 30.300 -0.002 0.000 1.119 27 R HN 0.449 nan 8.270 nan 0.000 0.535 28 L N 0.937 122.168 121.223 0.014 0.000 2.470 28 L HA 0.464 4.805 4.340 0.001 0.000 0.268 28 L C -1.753 175.137 176.870 0.034 0.000 0.964 28 L CA -1.010 53.840 54.840 0.016 0.000 0.839 28 L CB 1.952 44.014 42.059 0.005 0.000 1.276 28 L HN -0.149 nan 8.230 nan 0.000 0.403 29 L N 6.283 127.521 121.223 0.026 0.000 2.298 29 L HA 0.668 5.009 4.340 0.001 0.000 0.284 29 L C -1.134 175.734 176.870 -0.003 0.000 1.013 29 L CA -0.021 54.828 54.840 0.016 0.000 0.824 29 L CB 0.985 43.048 42.059 0.007 0.000 1.221 29 L HN 0.586 nan 8.230 nan 0.000 0.418 30 I N 5.931 126.480 120.570 -0.035 0.000 2.392 30 I HA 0.431 4.602 4.170 0.001 0.000 0.295 30 I C -0.682 175.200 176.117 -0.392 0.000 0.985 30 I CA -0.579 60.642 61.300 -0.131 0.000 1.221 30 I CB 1.483 39.467 38.000 -0.027 0.000 1.366 30 I HN 0.471 nan 8.210 nan 0.000 0.467 31 L N 4.431 125.459 121.223 -0.325 0.000 2.386 31 L HA 0.451 4.791 4.340 0.001 0.000 0.271 31 L C -0.548 176.164 176.870 -0.263 0.000 0.993 31 L CA -0.799 53.855 54.840 -0.310 0.000 0.819 31 L CB 2.047 44.044 42.059 -0.104 0.000 1.294 31 L HN 0.514 nan 8.230 nan 0.000 0.414 32 D N 0.955 121.210 120.400 -0.242 0.000 2.360 32 D HA 0.248 4.889 4.640 0.001 0.000 0.242 32 D C 0.395 176.716 176.300 0.035 0.000 1.184 32 D CA -0.227 53.758 54.000 -0.024 0.000 0.930 32 D CB 1.710 42.554 40.800 0.073 0.000 1.161 32 D HN 0.177 nan 8.370 nan 0.000 0.447 33 V N 0.523 120.485 119.914 0.081 0.000 2.543 33 V HA 0.040 4.161 4.120 0.001 0.000 0.232 33 V C 0.216 176.356 176.094 0.076 0.000 1.087 33 V CA 0.536 62.906 62.300 0.117 0.000 1.113 33 V CB -0.381 31.538 31.823 0.161 0.000 0.779 33 V HN 0.583 nan 8.190 nan 0.000 0.495 34 D N 1.179 121.613 120.400 0.057 0.000 2.363 34 D HA 0.349 4.990 4.640 0.001 0.000 0.263 34 D C 1.093 177.411 176.300 0.030 0.000 1.258 34 D CA 1.410 55.425 54.000 0.024 0.000 0.907 34 D CB 0.710 41.523 40.800 0.021 0.000 1.107 34 D HN 0.643 nan 8.370 nan 0.000 0.495 35 G N 1.254 110.064 108.800 0.017 0.000 2.175 35 G HA2 -0.289 3.672 3.960 0.001 0.000 0.244 35 G HA3 -0.289 3.672 3.960 0.001 0.000 0.244 35 G C 0.826 175.747 174.900 0.035 0.000 0.982 35 G CA 0.236 45.351 45.100 0.025 0.000 0.641 35 G HN 0.473 nan 8.290 nan 0.000 0.527 36 V N -0.096 119.844 119.914 0.042 0.000 3.001 36 V HA 0.343 4.463 4.120 0.001 0.000 0.228 36 V C 2.299 178.428 176.094 0.057 0.000 1.204 36 V CA 1.239 63.567 62.300 0.046 0.000 1.247 36 V CB -0.103 31.744 31.823 0.041 0.000 1.093 36 V HN 0.192 nan 8.190 nan 0.000 0.504 37 L N 1.246 122.521 121.223 0.085 0.000 2.599 37 L HA 0.187 4.527 4.340 0.001 0.000 0.230 37 L C 0.808 177.733 176.870 0.092 0.000 1.141 37 L CA 0.617 55.547 54.840 0.149 0.000 0.877 37 L CB 0.032 42.259 42.059 0.279 0.000 1.009 37 L HN 0.521 nan 8.230 nan 0.000 0.447 38 S N -2.778 112.928 115.700 0.010 0.000 2.638 38 S HA 0.223 4.693 4.470 0.001 0.000 0.274 38 S C -0.098 174.493 174.600 -0.016 0.000 1.157 38 S CA -0.573 57.592 58.200 -0.060 0.000 0.826 38 S CB 1.493 64.598 63.200 -0.158 0.000 1.139 38 S HN 0.156 nan 8.310 nan 0.000 0.474 39 D N -0.544 119.848 120.400 -0.013 0.000 2.323 39 D HA 0.266 4.907 4.640 0.001 0.000 0.239 39 D C 1.361 177.655 176.300 -0.010 0.000 1.129 39 D CA 0.629 54.629 54.000 -0.001 0.000 0.865 39 D CB -0.558 40.247 40.800 0.009 0.000 0.913 39 D HN 1.494 nan 8.370 nan 0.000 0.517 40 G N -0.143 108.646 108.800 -0.019 0.000 2.176 40 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 40 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 40 G C 0.061 174.933 174.900 -0.046 0.000 0.986 40 G CA 0.106 45.193 45.100 -0.021 0.000 0.643 40 G HN 0.395 nan 8.290 nan 0.000 0.522 41 L N 1.502 122.687 121.223 -0.063 0.000 2.350 41 L HA 0.563 4.904 4.340 0.001 0.000 0.275 41 L C 0.282 177.078 176.870 -0.123 0.000 1.099 41 L CA -0.887 53.869 54.840 -0.140 0.000 0.808 41 L CB 1.031 42.958 42.059 -0.221 0.000 1.149 41 L HN -0.035 nan 8.230 nan 0.000 0.442 42 I N 3.026 123.487 120.570 -0.183 0.000 2.382 42 I HA 0.250 4.420 4.170 0.001 0.000 0.285 42 I C -0.485 175.523 176.117 -0.181 0.000 1.007 42 I CA -0.586 60.656 61.300 -0.096 0.000 1.142 42 I CB 0.973 38.940 38.000 -0.055 0.000 1.289 42 I HN 0.362 nan 8.210 nan 0.000 0.453 43 Y N 6.552 126.836 120.300 -0.028 0.000 2.327 43 Y HA 0.518 5.068 4.550 0.000 0.000 0.336 43 Y C 0.446 176.341 175.900 -0.009 0.000 1.035 43 Y CA -0.140 57.949 58.100 -0.018 0.000 1.165 43 Y CB 1.227 39.675 38.460 -0.021 0.000 1.181 43 Y HN 0.415 nan 8.280 nan 0.000 0.494 44 M N 2.614 122.273 119.600 0.098 0.000 2.464 44 M HA 0.613 5.094 4.480 0.001 0.000 0.308 44 M C 0.120 176.457 176.300 0.062 0.000 1.127 44 M CA -0.588 54.749 55.300 0.063 0.000 0.913 44 M CB 2.465 35.078 32.600 0.022 0.000 1.689 44 M HN 0.797 nan 8.290 nan 0.000 0.445 45 G N 0.426 109.257 108.800 0.051 0.000 2.644 45 G HA2 0.376 4.337 3.960 0.001 0.000 0.307 45 G HA3 0.376 4.337 3.960 0.001 0.000 0.307 45 G C 0.026 174.943 174.900 0.028 0.000 1.250 45 G CA -0.551 44.574 45.100 0.041 0.000 0.996 45 G HN 0.712 nan 8.290 nan 0.000 0.489 46 N N -0.486 118.228 118.700 0.024 0.000 2.457 46 N HA -0.051 4.690 4.740 0.001 0.000 0.180 46 N C 0.945 176.464 175.510 0.016 0.000 1.050 46 N CA 0.478 53.539 53.050 0.018 0.000 0.906 46 N CB 0.171 38.667 38.487 0.015 0.000 0.968 46 N HN 0.543 nan 8.380 nan 0.000 0.445 47 N N -0.129 118.581 118.700 0.017 0.000 2.376 47 N HA 0.178 4.918 4.740 0.001 0.000 0.249 47 N C 0.467 175.988 175.510 0.018 0.000 1.140 47 N CA 0.004 53.063 53.050 0.016 0.000 0.870 47 N CB 0.654 39.150 38.487 0.014 0.000 1.124 47 N HN 0.095 nan 8.380 nan 0.000 0.505 48 G N 1.094 109.906 108.800 0.020 0.000 2.168 48 G HA2 -0.308 3.652 3.960 0.001 0.000 0.263 48 G HA3 -0.308 3.652 3.960 0.001 0.000 0.263 48 G C -0.158 174.758 174.900 0.027 0.000 0.977 48 G CA 0.032 45.145 45.100 0.022 0.000 0.659 48 G HN 0.406 nan 8.290 nan 0.000 0.533 49 E N 0.524 120.742 120.200 0.030 0.000 2.413 49 E HA 0.484 4.834 4.350 0.001 0.000 0.263 49 E C 0.368 176.997 176.600 0.047 0.000 1.015 49 E CA 0.391 56.812 56.400 0.035 0.000 0.916 49 E CB 0.850 30.571 29.700 0.034 0.000 0.947 49 E HN 0.505 nan 8.360 nan 0.000 0.440 50 E N 2.903 123.134 120.200 0.051 0.000 2.256 50 E HA 0.390 4.740 4.350 0.001 0.000 0.268 50 E C -1.408 175.235 176.600 0.073 0.000 0.877 50 E CA -0.539 55.902 56.400 0.068 0.000 0.757 50 E CB 0.871 30.606 29.700 0.059 0.000 1.183 50 E HN 0.393 nan 8.360 nan 0.000 0.418 51 L N 3.073 124.357 121.223 0.102 0.000 2.341 51 L HA 0.657 4.997 4.340 0.001 0.000 0.267 51 L C -0.327 176.602 176.870 0.099 0.000 1.009 51 L CA -0.908 53.970 54.840 0.064 0.000 0.819 51 L CB 2.161 44.198 42.059 -0.037 0.000 1.323 51 L HN 0.420 nan 8.230 nan 0.000 0.425 52 K N 0.783 121.188 120.400 0.009 0.000 2.508 52 K HA 0.821 5.141 4.320 0.001 0.000 0.260 52 K C -1.700 174.740 176.600 -0.266 0.000 0.949 52 K CA -0.651 55.573 56.287 -0.105 0.000 0.834 52 K CB 2.528 34.899 32.500 -0.216 0.000 1.365 52 K HN 0.684 nan 8.250 nan 0.000 0.437 53 A N 3.342 125.956 122.820 -0.343 0.000 2.287 53 A HA 0.679 5.000 4.320 0.001 0.000 0.317 53 A C -1.333 176.000 177.584 -0.418 0.000 1.220 53 A CA -0.565 51.313 52.037 -0.264 0.000 0.835 53 A CB 0.069 19.003 19.000 -0.110 0.000 1.180 53 A HN 0.519 nan 8.150 nan 0.000 0.500 54 F N 0.734 120.700 119.950 0.027 0.000 2.497 54 F HA 0.451 4.978 4.527 0.001 0.000 0.331 54 F C 0.648 176.465 175.800 0.029 0.000 1.060 54 F CA -0.576 57.442 58.000 0.031 0.000 0.989 54 F CB 1.921 40.937 39.000 0.027 0.000 1.245 54 F HN 0.657 nan 8.300 nan 0.000 0.486 55 N N 0.074 118.914 118.700 0.234 0.000 2.424 55 N HA 0.327 5.068 4.740 0.001 0.000 0.271 55 N C 0.765 176.356 175.510 0.136 0.000 0.985 55 N CA -0.531 52.605 53.050 0.143 0.000 0.921 55 N CB 1.569 40.122 38.487 0.110 0.000 1.149 55 N HN 0.569 nan 8.380 nan 0.000 0.492 56 V N 2.174 122.153 119.914 0.108 0.000 2.568 56 V HA -0.184 3.937 4.120 0.001 0.000 0.253 56 V C 2.120 178.283 176.094 0.116 0.000 1.072 56 V CA 1.408 63.768 62.300 0.100 0.000 1.084 56 V CB -0.627 31.242 31.823 0.077 0.000 0.676 56 V HN 0.730 nan 8.190 nan 0.000 0.469 57 R N 0.211 120.773 120.500 0.104 0.000 2.092 57 R HA -0.134 4.207 4.340 0.001 0.000 0.231 57 R C 2.038 178.430 176.300 0.152 0.000 1.119 57 R CA 1.896 58.064 56.100 0.113 0.000 0.970 57 R CB -0.292 30.061 30.300 0.088 0.000 0.864 57 R HN 0.607 nan 8.270 nan 0.000 0.440 58 D N -0.793 119.686 120.400 0.131 0.000 2.149 58 D HA -0.066 4.574 4.640 0.001 0.000 0.201 58 D C 1.715 178.079 176.300 0.107 0.000 0.972 58 D CA 1.379 55.451 54.000 0.119 0.000 0.835 58 D CB -0.451 40.418 40.800 0.115 0.000 0.966 58 D HN 0.436 nan 8.370 nan 0.000 0.476 59 G N 0.102 108.965 108.800 0.104 0.000 2.446 59 G HA2 -0.338 3.622 3.960 0.001 0.000 0.217 59 G HA3 -0.338 3.622 3.960 0.001 0.000 0.217 59 G C 1.620 176.571 174.900 0.085 0.000 1.168 59 G CA 0.794 45.935 45.100 0.068 0.000 0.771 59 G HN 0.287 nan 8.290 nan 0.000 0.551 60 Y N 1.828 122.142 120.300 0.023 0.000 2.128 60 Y HA -0.098 4.452 4.550 0.001 0.000 0.284 60 Y C 2.863 178.779 175.900 0.027 0.000 1.154 60 Y CA 1.892 60.006 58.100 0.024 0.000 1.149 60 Y CB -0.504 37.974 38.460 0.030 0.000 0.976 60 Y HN 0.147 nan 8.280 nan 0.000 0.505 61 G N 0.083 108.996 108.800 0.189 0.000 2.440 61 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 61 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 61 G C 1.693 176.595 174.900 0.003 0.000 1.154 61 G CA 1.350 46.511 45.100 0.103 0.000 0.767 61 G HN 0.502 nan 8.290 nan 0.000 0.552 62 I N -0.013 120.557 120.570 0.000 0.000 2.252 62 I HA -0.102 4.068 4.170 0.001 0.000 0.245 62 I C 2.946 179.027 176.117 -0.060 0.000 1.102 62 I CA 0.599 61.887 61.300 -0.021 0.000 1.385 62 I CB -0.093 37.899 38.000 -0.014 0.000 1.064 62 I HN -0.011 nan 8.210 nan 0.000 0.414 63 R N 0.204 120.643 120.500 -0.101 0.000 2.081 63 R HA -0.145 4.196 4.340 0.001 0.000 0.235 63 R C 2.348 178.545 176.300 -0.172 0.000 1.131 63 R CA 1.398 57.413 56.100 -0.142 0.000 0.960 63 R CB -1.371 28.820 30.300 -0.182 0.000 0.856 63 R HN 0.416 nan 8.270 nan 0.000 0.436 64 C N 0.187 119.348 119.300 -0.231 0.000 2.453 64 C HA -0.020 4.441 4.460 0.001 0.000 0.277 64 C C 2.912 177.850 174.990 -0.087 0.000 1.262 64 C CA 0.659 59.565 59.018 -0.187 0.000 1.718 64 C CB -1.118 26.511 27.740 -0.185 0.000 2.031 64 C HN 0.558 nan 8.230 nan 0.000 0.480 65 A N 0.495 123.281 122.820 -0.057 0.000 1.873 65 A HA -0.192 4.129 4.320 0.001 0.000 0.218 65 A C 2.097 179.665 177.584 -0.026 0.000 1.193 65 A CA 1.803 53.824 52.037 -0.027 0.000 0.629 65 A CB -0.799 18.193 19.000 -0.012 0.000 0.826 65 A HN 0.621 nan 8.150 nan 0.000 0.447 66 L N -0.225 120.978 121.223 -0.033 0.000 2.191 66 L HA -0.123 4.217 4.340 0.001 0.000 0.212 66 L C 2.522 179.375 176.870 -0.028 0.000 1.103 66 L CA 1.648 56.474 54.840 -0.023 0.000 0.769 66 L CB -0.490 41.552 42.059 -0.028 0.000 0.908 66 L HN 0.679 nan 8.230 nan 0.000 0.438 67 T N -6.217 108.311 114.554 -0.044 0.000 3.086 67 T HA 0.092 4.442 4.350 0.001 0.000 0.250 67 T C 1.108 175.790 174.700 -0.031 0.000 1.074 67 T CA 0.056 62.132 62.100 -0.040 0.000 0.988 67 T CB 0.252 69.086 68.868 -0.056 0.000 0.988 67 T HN 0.038 nan 8.240 nan 0.000 0.530 68 S N 1.866 117.550 115.700 -0.026 0.000 2.651 68 S HA 0.297 4.767 4.470 0.001 0.000 0.246 68 S C 0.034 174.629 174.600 -0.009 0.000 1.039 68 S CA -0.330 57.859 58.200 -0.017 0.000 1.013 68 S CB -0.243 62.947 63.200 -0.016 0.000 0.861 68 S HN 0.574 nan 8.310 nan 0.000 0.485 69 D N 1.234 121.630 120.400 -0.007 0.000 2.907 69 D HA -0.177 4.463 4.640 0.001 0.000 0.226 69 D C -0.669 175.632 176.300 0.001 0.000 1.141 69 D CA 0.624 54.623 54.000 -0.001 0.000 0.779 69 D CB -1.525 39.274 40.800 -0.002 0.000 1.095 69 D HN 0.514 nan 8.370 nan 0.000 0.430 70 I N 0.696 121.267 120.570 0.002 0.000 2.382 70 I HA 0.227 4.398 4.170 0.001 0.000 0.286 70 I C 0.669 176.794 176.117 0.014 0.000 1.002 70 I CA -1.005 60.298 61.300 0.006 0.000 1.135 70 I CB 1.514 39.517 38.000 0.004 0.000 1.288 70 I HN -0.118 nan 8.210 nan 0.000 0.448 71 E N 4.802 125.014 120.200 0.020 0.000 2.404 71 E HA 0.318 4.669 4.350 0.001 0.000 0.261 71 E C -0.863 175.764 176.600 0.045 0.000 1.074 71 E CA -0.074 56.352 56.400 0.043 0.000 0.917 71 E CB 1.596 31.312 29.700 0.026 0.000 0.965 71 E HN 0.229 nan 8.360 nan 0.000 0.433 72 V N 1.592 121.553 119.914 0.078 0.000 2.588 72 V HA 0.738 4.859 4.120 0.001 0.000 0.304 72 V C -0.232 175.933 176.094 0.118 0.000 1.042 72 V CA -0.780 61.559 62.300 0.065 0.000 0.877 72 V CB 1.641 33.484 31.823 0.033 0.000 0.996 72 V HN 0.734 nan 8.190 nan 0.000 0.425 73 A N 5.113 127.992 122.820 0.099 0.000 2.454 73 A HA 0.966 5.287 4.320 0.001 0.000 0.302 73 A C -1.173 176.476 177.584 0.109 0.000 1.079 73 A CA -0.622 51.512 52.037 0.163 0.000 0.731 73 A CB 1.543 20.662 19.000 0.198 0.000 1.299 73 A HN 0.734 nan 8.150 nan 0.000 0.413 74 I N 1.257 121.921 120.570 0.157 0.000 2.465 74 I HA 0.452 4.623 4.170 0.001 0.000 0.291 74 I C -1.101 175.145 176.117 0.215 0.000 1.014 74 I CA -0.358 61.014 61.300 0.120 0.000 1.093 74 I CB 1.889 39.943 38.000 0.090 0.000 1.267 74 I HN 0.480 nan 8.210 nan 0.000 0.431 75 I N 4.838 125.502 120.570 0.156 0.000 2.439 75 I HA 0.390 4.560 4.170 0.001 0.000 0.285 75 I C -0.323 175.888 176.117 0.156 0.000 1.021 75 I CA -0.292 61.126 61.300 0.196 0.000 1.091 75 I CB 2.111 40.221 38.000 0.184 0.000 1.242 75 I HN 0.448 nan 8.210 nan 0.000 0.439 76 T N 2.903 117.548 114.554 0.153 0.000 2.909 76 T HA 0.471 4.822 4.350 0.001 0.000 0.299 76 T C 0.959 175.724 174.700 0.108 0.000 1.073 76 T CA -0.179 61.995 62.100 0.123 0.000 0.999 76 T CB 1.783 70.721 68.868 0.116 0.000 1.098 76 T HN 0.728 nan 8.240 nan 0.000 0.477 77 G N 2.880 111.733 108.800 0.088 0.000 2.403 77 G HA2 0.047 4.008 3.960 0.001 0.000 0.216 77 G HA3 0.047 4.008 3.960 0.001 0.000 0.216 77 G C 0.781 175.719 174.900 0.063 0.000 1.154 77 G CA 0.319 45.461 45.100 0.070 0.000 0.784 77 G HN 0.662 nan 8.290 nan 0.000 0.538 78 R N -0.379 120.159 120.500 0.063 0.000 2.652 78 R HA 0.552 4.893 4.340 0.001 0.000 0.271 78 R C -0.361 175.978 176.300 0.066 0.000 1.129 78 R CA -0.283 55.852 56.100 0.057 0.000 1.200 78 R CB 0.594 30.925 30.300 0.052 0.000 1.146 78 R HN 0.083 nan 8.270 nan 0.000 0.581 79 K N 0.161 120.596 120.400 0.058 0.000 2.565 79 K HA 0.558 4.879 4.320 0.001 0.000 0.249 79 K C -2.066 174.567 176.600 0.054 0.000 0.958 79 K CA -0.446 55.875 56.287 0.058 0.000 0.806 79 K CB 1.944 34.474 32.500 0.050 0.000 1.194 79 K HN 0.695 nan 8.250 nan 0.000 0.434 80 A N 3.449 126.305 122.820 0.061 0.000 2.517 80 A HA 0.297 4.618 4.320 0.001 0.000 0.297 80 A C -0.084 177.535 177.584 0.059 0.000 1.050 80 A CA -0.710 51.364 52.037 0.062 0.000 0.694 80 A CB 1.731 20.778 19.000 0.078 0.000 1.277 80 A HN 0.804 nan 8.150 nan 0.000 0.400 81 K N 1.581 122.009 120.400 0.046 0.000 2.152 81 K HA -0.166 4.154 4.320 0.001 0.000 0.206 81 K C 1.651 178.279 176.600 0.046 0.000 1.048 81 K CA 2.552 58.860 56.287 0.035 0.000 0.933 81 K CB -0.678 31.837 32.500 0.026 0.000 0.721 81 K HN 0.956 nan 8.250 nan 0.000 0.447 82 L N -1.813 119.454 121.223 0.073 0.000 2.127 82 L HA -0.056 4.284 4.340 0.001 0.000 0.211 82 L C 1.785 178.731 176.870 0.127 0.000 1.089 82 L CA 1.398 56.302 54.840 0.105 0.000 0.757 82 L CB -0.870 41.274 42.059 0.141 0.000 0.899 82 L HN -0.087 nan 8.230 nan 0.000 0.434 83 V N 0.278 120.271 119.914 0.133 0.000 2.379 83 V HA -0.172 3.948 4.120 0.001 0.000 0.245 83 V C 2.650 178.746 176.094 0.003 0.000 1.044 83 V CA 1.842 64.212 62.300 0.115 0.000 1.036 83 V CB -0.637 31.277 31.823 0.153 0.000 0.664 83 V HN 0.524 nan 8.190 nan 0.000 0.453 84 E N 0.145 120.349 120.200 0.005 0.000 2.070 84 E HA -0.276 4.074 4.350 0.001 0.000 0.197 84 E C 1.941 178.511 176.600 -0.049 0.000 1.004 84 E CA 1.684 58.068 56.400 -0.028 0.000 0.805 84 E CB -0.237 29.452 29.700 -0.019 0.000 0.744 84 E HN 0.591 nan 8.360 nan 0.000 0.451 85 D N 0.116 120.497 120.400 -0.033 0.000 2.117 85 D HA -0.154 4.486 4.640 0.001 0.000 0.197 85 D C 1.969 178.211 176.300 -0.097 0.000 0.987 85 D CA 0.945 54.918 54.000 -0.044 0.000 0.829 85 D CB -0.194 40.600 40.800 -0.010 0.000 0.961 85 D HN -0.048 nan 8.370 nan 0.000 0.460 86 R N 0.601 121.003 120.500 -0.164 0.000 2.081 86 R HA -0.067 4.274 4.340 0.001 0.000 0.235 86 R C 2.174 178.310 176.300 -0.273 0.000 1.131 86 R CA 1.293 57.182 56.100 -0.351 0.000 0.960 86 R CB -1.007 28.764 30.300 -0.883 0.000 0.856 86 R HN 0.186 nan 8.270 nan 0.000 0.436 87 C N -0.199 118.983 119.300 -0.197 0.000 2.425 87 C HA 0.036 4.496 4.460 0.001 0.000 0.277 87 C C 2.763 177.685 174.990 -0.113 0.000 1.280 87 C CA 0.726 59.660 59.018 -0.140 0.000 1.744 87 C CB -1.276 26.404 27.740 -0.101 0.000 1.989 87 C HN 0.672 nan 8.230 nan 0.000 0.491 88 A N 0.320 123.080 122.820 -0.099 0.000 1.902 88 A HA -0.188 4.132 4.320 0.001 0.000 0.217 88 A C 2.185 179.723 177.584 -0.076 0.000 1.181 88 A CA 2.517 54.506 52.037 -0.079 0.000 0.623 88 A CB -1.128 17.833 19.000 -0.064 0.000 0.818 88 A HN 0.562 nan 8.150 nan 0.000 0.443 89 T N 0.353 114.854 114.554 -0.088 0.000 2.720 89 T HA -0.091 4.260 4.350 0.001 0.000 0.268 89 T C 1.553 176.208 174.700 -0.075 0.000 1.037 89 T CA 1.565 63.619 62.100 -0.077 0.000 1.144 89 T CB -0.301 68.514 68.868 -0.089 0.000 0.864 89 T HN 0.378 nan 8.240 nan 0.000 0.444 90 L N 0.037 121.204 121.223 -0.093 0.000 2.592 90 L HA 0.294 4.634 4.340 0.001 0.000 0.227 90 L C 1.799 178.628 176.870 -0.068 0.000 1.127 90 L CA 0.227 55.019 54.840 -0.081 0.000 0.884 90 L CB -0.317 41.684 42.059 -0.096 0.000 1.065 90 L HN 0.474 nan 8.230 nan 0.000 0.457 91 G N 1.449 110.207 108.800 -0.070 0.000 2.176 91 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 91 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 91 G C 0.155 175.016 174.900 -0.065 0.000 1.024 91 G CA -0.126 44.935 45.100 -0.065 0.000 0.755 91 G HN 0.315 nan 8.290 nan 0.000 0.507 92 I N 1.414 121.942 120.570 -0.070 0.000 2.396 92 I HA 0.301 4.471 4.170 0.001 0.000 0.289 92 I C 1.671 177.725 176.117 -0.105 0.000 1.056 92 I CA 0.636 61.900 61.300 -0.060 0.000 1.365 92 I CB 1.224 39.197 38.000 -0.045 0.000 1.407 92 I HN 0.262 nan 8.210 nan 0.000 0.509 93 T N 0.172 114.625 114.554 -0.169 0.000 3.044 93 T HA 0.196 4.547 4.350 0.001 0.000 0.260 93 T C 0.289 174.693 174.700 -0.493 0.000 1.019 93 T CA -0.096 61.813 62.100 -0.318 0.000 0.921 93 T CB -0.290 68.350 68.868 -0.381 0.000 1.053 93 T HN 0.508 nan 8.240 nan 0.000 0.533 94 H N 1.007 120.048 119.070 -0.050 0.000 2.725 94 H HA 0.661 5.217 4.556 0.001 0.000 0.283 94 H C -1.188 174.104 175.328 -0.061 0.000 1.110 94 H CA -0.786 55.227 56.048 -0.058 0.000 1.289 94 H CB 1.072 30.878 29.762 0.072 0.000 1.400 94 H HN 0.127 nan 8.280 nan 0.000 0.493 95 L N 3.622 124.748 121.223 -0.162 0.000 2.381 95 L HA 0.443 4.783 4.340 0.001 0.000 0.274 95 L C -1.847 174.848 176.870 -0.291 0.000 0.988 95 L CA -0.759 54.021 54.840 -0.100 0.000 0.824 95 L CB 0.735 42.749 42.059 -0.075 0.000 1.263 95 L HN 0.428 nan 8.230 nan 0.000 0.410 96 Y N 3.792 124.133 120.300 0.067 0.000 2.363 96 Y HA 0.551 5.102 4.550 0.001 0.000 0.325 96 Y C 0.036 175.974 175.900 0.063 0.000 0.984 96 Y CA -0.546 57.594 58.100 0.066 0.000 1.248 96 Y CB 1.426 39.934 38.460 0.080 0.000 1.116 96 Y HN 0.549 nan 8.280 nan 0.000 0.470 97 Q N 0.561 120.453 119.800 0.153 0.000 2.194 97 Q HA 0.514 4.855 4.340 0.001 0.000 0.245 97 Q C 0.801 176.866 176.000 0.108 0.000 0.993 97 Q CA -0.435 55.439 55.803 0.118 0.000 0.930 97 Q CB 1.656 30.441 28.738 0.078 0.000 1.238 97 Q HN 0.968 nan 8.270 nan 0.000 0.486 98 G N 1.078 109.930 108.800 0.087 0.000 2.296 98 G HA2 -0.320 3.640 3.960 0.001 0.000 0.282 98 G HA3 -0.320 3.640 3.960 0.001 0.000 0.282 98 G C -0.073 174.873 174.900 0.076 0.000 1.014 98 G CA 0.950 46.093 45.100 0.072 0.000 0.812 98 G HN 0.425 nan 8.290 nan 0.000 0.508 99 Q N -0.189 119.666 119.800 0.091 0.000 2.456 99 Q HA 0.682 5.023 4.340 0.001 0.000 0.252 99 Q C 1.036 177.077 176.000 0.069 0.000 1.042 99 Q CA -0.045 55.809 55.803 0.086 0.000 0.766 99 Q CB 1.001 29.809 28.738 0.117 0.000 1.196 99 Q HN 0.090 nan 8.270 nan 0.000 0.504 100 S N 2.320 118.049 115.700 0.049 0.000 2.503 100 S HA 0.076 4.546 4.470 0.001 0.000 0.217 100 S C 0.543 175.156 174.600 0.021 0.000 0.999 100 S CA -0.108 58.114 58.200 0.037 0.000 0.914 100 S CB 0.161 63.379 63.200 0.029 0.000 0.782 100 S HN 0.568 nan 8.310 nan 0.000 0.520 101 N N 2.367 121.079 118.700 0.020 0.000 3.034 101 N HA 0.157 4.897 4.740 0.001 0.000 0.265 101 N C 0.607 176.116 175.510 -0.001 0.000 1.166 101 N CA -0.007 53.045 53.050 0.004 0.000 1.081 101 N CB 0.112 38.604 38.487 0.008 0.000 1.378 101 N HN 0.235 nan 8.380 nan 0.000 0.520 102 K N 1.194 121.586 120.400 -0.015 0.000 2.283 102 K HA -0.012 4.308 4.320 0.001 0.000 0.202 102 K C 1.509 178.097 176.600 -0.020 0.000 1.048 102 K CA 0.598 56.877 56.287 -0.012 0.000 0.948 102 K CB 0.300 32.795 32.500 -0.008 0.000 0.742 102 K HN 0.419 nan 8.250 nan 0.000 0.458 103 L N 0.978 122.179 121.223 -0.036 0.000 2.187 103 L HA -0.189 4.152 4.340 0.001 0.000 0.213 103 L C 2.224 179.127 176.870 0.054 0.000 1.100 103 L CA 1.012 55.868 54.840 0.026 0.000 0.765 103 L CB -0.405 41.647 42.059 -0.011 0.000 0.904 103 L HN 0.170 nan 8.230 nan 0.000 0.437 104 I N -0.411 120.162 120.570 0.005 0.000 2.202 104 I HA -0.280 3.890 4.170 0.001 0.000 0.242 104 I C 2.794 178.866 176.117 -0.074 0.000 1.091 104 I CA 1.231 62.523 61.300 -0.013 0.000 1.368 104 I CB -0.508 37.494 38.000 0.003 0.000 1.058 104 I HN 0.199 nan 8.210 nan 0.000 0.410 105 A N 0.639 123.369 122.820 -0.149 0.000 1.902 105 A HA -0.256 4.065 4.320 0.001 0.000 0.217 105 A C 2.304 179.621 177.584 -0.446 0.000 1.181 105 A CA 1.389 53.114 52.037 -0.521 0.000 0.623 105 A CB -1.078 17.539 19.000 -0.639 0.000 0.818 105 A HN 0.474 nan 8.150 nan 0.000 0.443 106 F N 1.034 120.801 119.950 -0.304 0.000 2.095 106 F HA -0.221 4.306 4.527 0.001 0.000 0.298 106 F C 2.599 178.305 175.800 -0.157 0.000 1.104 106 F CA 1.965 59.848 58.000 -0.196 0.000 1.232 106 F CB -0.089 38.831 39.000 -0.133 0.000 0.987 106 F HN 0.216 nan 8.300 nan 0.000 0.475 107 S N -0.248 115.329 115.700 -0.205 0.000 2.368 107 S HA -0.246 4.224 4.470 0.001 0.000 0.225 107 S C 1.525 175.995 174.600 -0.217 0.000 1.030 107 S CA 1.541 59.584 58.200 -0.263 0.000 0.999 107 S CB -0.532 62.602 63.200 -0.110 0.000 0.844 107 S HN 0.565 nan 8.310 nan 0.000 0.459 108 D N 1.246 121.553 120.400 -0.154 0.000 2.104 108 D HA -0.079 4.561 4.640 0.001 0.000 0.194 108 D C 1.907 178.173 176.300 -0.057 0.000 0.994 108 D CA 1.007 54.970 54.000 -0.061 0.000 0.830 108 D CB -0.244 40.576 40.800 0.034 0.000 0.959 108 D HN 0.242 nan 8.370 nan 0.000 0.452 109 L N -0.036 121.112 121.223 -0.126 0.000 1.990 109 L HA -0.205 4.136 4.340 0.001 0.000 0.213 109 L C 2.621 179.373 176.870 -0.196 0.000 1.072 109 L CA 0.964 55.734 54.840 -0.117 0.000 0.755 109 L CB -0.446 41.533 42.059 -0.134 0.000 0.889 109 L HN 0.243 nan 8.230 nan 0.000 0.432 110 L N -0.293 120.735 121.223 -0.325 0.000 2.042 110 L HA -0.260 4.081 4.340 0.001 0.000 0.210 110 L C 3.093 179.851 176.870 -0.188 0.000 1.076 110 L CA 1.901 56.552 54.840 -0.315 0.000 0.749 110 L CB -1.193 40.582 42.059 -0.474 0.000 0.893 110 L HN 0.406 nan 8.230 nan 0.000 0.432 111 E N 0.863 120.970 120.200 -0.155 0.000 2.028 111 E HA -0.249 4.102 4.350 0.001 0.000 0.191 111 E C 2.152 178.717 176.600 -0.059 0.000 0.988 111 E CA 1.545 57.890 56.400 -0.091 0.000 0.799 111 E CB -0.499 29.160 29.700 -0.068 0.000 0.755 111 E HN 0.468 nan 8.360 nan 0.000 0.447 112 K N -0.763 119.612 120.400 -0.042 0.000 2.152 112 K HA 0.053 4.373 4.320 0.001 0.000 0.206 112 K C 2.026 178.610 176.600 -0.027 0.000 1.048 112 K CA 1.321 57.603 56.287 -0.008 0.000 0.933 112 K CB -0.101 32.423 32.500 0.041 0.000 0.721 112 K HN 0.325 nan 8.250 nan 0.000 0.447 113 L N -0.539 120.640 121.223 -0.073 0.000 2.640 113 L HA 0.242 4.583 4.340 0.001 0.000 0.230 113 L C 0.332 177.166 176.870 -0.061 0.000 1.123 113 L CA -0.160 54.635 54.840 -0.075 0.000 0.900 113 L CB 0.304 42.282 42.059 -0.134 0.000 1.146 113 L HN 0.072 nan 8.230 nan 0.000 0.484 114 A N 1.503 124.284 122.820 -0.065 0.000 2.610 114 A HA -0.249 4.072 4.320 0.001 0.000 0.299 114 A C -0.035 177.513 177.584 -0.060 0.000 1.487 114 A CA 0.813 52.816 52.037 -0.057 0.000 0.743 114 A CB -2.096 16.882 19.000 -0.037 0.000 1.070 114 A HN 0.460 nan 8.150 nan 0.000 0.439 115 I N -0.365 120.156 120.570 -0.083 0.000 2.433 115 I HA 0.702 4.873 4.170 0.001 0.000 0.292 115 I C 0.462 176.530 176.117 -0.083 0.000 1.001 115 I CA -0.334 60.923 61.300 -0.071 0.000 1.119 115 I CB 1.685 39.644 38.000 -0.068 0.000 1.289 115 I HN 0.770 nan 8.210 nan 0.000 0.438 116 A N 8.956 131.746 122.820 -0.051 0.000 2.388 116 A HA 0.477 4.798 4.320 0.001 0.000 0.257 116 A C -1.756 175.819 177.584 -0.016 0.000 1.095 116 A CA -1.288 50.725 52.037 -0.040 0.000 0.791 116 A CB -0.113 18.875 19.000 -0.020 0.000 1.029 116 A HN 0.683 nan 8.150 nan 0.000 0.489 117 P HA -0.239 nan 4.420 nan 0.000 0.217 117 P C 1.018 178.373 177.300 0.092 0.000 1.148 117 P CA 1.634 64.800 63.100 0.110 0.000 0.828 117 P CB 0.065 31.863 31.700 0.162 0.000 0.783 118 E N -0.192 120.037 120.200 0.047 0.000 2.338 118 E HA -0.139 4.212 4.350 0.001 0.000 0.197 118 E C 0.724 177.345 176.600 0.035 0.000 1.007 118 E CA 0.834 57.256 56.400 0.036 0.000 0.849 118 E CB -0.948 28.765 29.700 0.022 0.000 0.774 118 E HN 0.249 nan 8.360 nan 0.000 0.506 119 N N 1.020 119.739 118.700 0.032 0.000 2.295 119 N HA 0.126 4.867 4.740 0.001 0.000 0.221 119 N C -0.699 174.835 175.510 0.040 0.000 1.129 119 N CA 0.059 53.125 53.050 0.026 0.000 0.836 119 N CB 1.239 39.731 38.487 0.009 0.000 1.040 119 N HN -0.013 nan 8.380 nan 0.000 0.494 120 V N 0.383 120.340 119.914 0.070 0.000 2.604 120 V HA 0.740 4.861 4.120 0.001 0.000 0.305 120 V C -0.105 176.050 176.094 0.102 0.000 1.043 120 V CA -1.208 61.156 62.300 0.106 0.000 0.888 120 V CB 1.790 33.735 31.823 0.204 0.000 0.995 120 V HN 0.110 nan 8.190 nan 0.000 0.429 121 A N 3.728 126.605 122.820 0.095 0.000 2.340 121 A HA 0.861 5.181 4.320 0.001 0.000 0.331 121 A C -1.532 176.134 177.584 0.137 0.000 1.140 121 A CA -0.568 51.528 52.037 0.098 0.000 0.801 121 A CB 1.199 20.237 19.000 0.063 0.000 1.234 121 A HN 0.935 nan 8.150 nan 0.000 0.469 122 Y N 1.385 121.691 120.300 0.010 0.000 2.406 122 Y HA 0.537 5.088 4.550 0.001 0.000 0.340 122 Y C -1.169 174.746 175.900 0.026 0.000 0.975 122 Y CA -0.706 57.392 58.100 -0.003 0.000 1.056 122 Y CB 2.050 40.461 38.460 -0.083 0.000 1.210 122 Y HN 0.489 nan 8.280 nan 0.000 0.448 123 V N 6.035 125.896 119.914 -0.088 0.000 2.357 123 V HA 0.788 4.908 4.120 0.001 0.000 0.284 123 V C 0.198 176.341 176.094 0.080 0.000 1.018 123 V CA -0.152 62.179 62.300 0.051 0.000 0.841 123 V CB 0.851 32.669 31.823 -0.008 0.000 0.991 123 V HN 0.940 nan 8.190 nan 0.000 0.437 124 G N 2.462 111.431 108.800 0.283 0.000 2.714 124 G HA2 0.676 4.637 3.960 0.001 0.000 0.292 124 G HA3 0.676 4.637 3.960 0.001 0.000 0.292 124 G C -0.339 174.667 174.900 0.176 0.000 1.308 124 G CA 0.012 45.298 45.100 0.311 0.000 0.964 124 G HN 0.634 nan 8.290 nan 0.000 0.484 125 D N -1.587 118.903 120.400 0.151 0.000 2.497 125 D HA 0.147 4.788 4.640 0.001 0.000 0.256 125 D C -0.641 175.726 176.300 0.112 0.000 1.273 125 D CA 0.045 54.110 54.000 0.109 0.000 0.812 125 D CB 1.002 41.850 40.800 0.080 0.000 1.190 125 D HN 0.239 nan 8.370 nan 0.000 0.524 126 D N -0.289 120.177 120.400 0.109 0.000 2.610 126 D HA 0.339 4.980 4.640 0.001 0.000 0.271 126 D C 1.378 177.702 176.300 0.039 0.000 1.174 126 D CA -0.656 53.384 54.000 0.067 0.000 0.949 126 D CB 1.748 42.575 40.800 0.045 0.000 1.430 126 D HN -0.161 nan 8.370 nan 0.000 0.467 127 L N 0.853 122.047 121.223 -0.048 0.000 2.191 127 L HA -0.060 4.281 4.340 0.001 0.000 0.212 127 L C 2.245 179.136 176.870 0.034 0.000 1.103 127 L CA 0.620 55.442 54.840 -0.029 0.000 0.769 127 L CB -0.291 41.691 42.059 -0.129 0.000 0.908 127 L HN 0.440 nan 8.230 nan 0.000 0.438 128 I N 0.097 120.674 120.570 0.012 0.000 2.700 128 I HA -0.257 3.913 4.170 0.001 0.000 0.261 128 I C 1.807 177.922 176.117 -0.004 0.000 1.219 128 I CA 1.462 62.769 61.300 0.011 0.000 1.463 128 I CB -0.319 37.690 38.000 0.014 0.000 1.092 128 I HN 0.213 nan 8.210 nan 0.000 0.452 129 D N -0.774 119.638 120.400 0.021 0.000 2.289 129 D HA -0.177 4.463 4.640 0.001 0.000 0.207 129 D C 1.761 177.927 176.300 -0.223 0.000 0.966 129 D CA 0.459 54.411 54.000 -0.080 0.000 0.868 129 D CB -0.311 40.553 40.800 0.106 0.000 0.943 129 D HN 0.570 nan 8.370 nan 0.000 0.514 130 W N 2.214 123.387 121.300 -0.211 0.000 2.363 130 W HA -0.093 4.567 4.660 0.001 0.000 0.296 130 W C -1.286 175.085 176.519 -0.247 0.000 1.212 130 W CA 0.816 58.036 57.345 -0.208 0.000 1.260 130 W CB -0.874 28.509 29.460 -0.128 0.000 1.131 130 W HN 0.014 nan 8.180 nan 0.000 0.530 131 P HA -0.210 nan 4.420 nan 0.000 0.216 131 P C 1.799 178.717 177.300 -0.638 0.000 1.150 131 P CA 2.030 64.855 63.100 -0.457 0.000 0.843 131 P CB -0.216 31.345 31.700 -0.232 0.000 0.787 132 V N -1.336 118.140 119.914 -0.730 0.000 2.346 132 V HA -0.202 3.919 4.120 0.001 0.000 0.244 132 V C 2.392 177.856 176.094 -1.050 0.000 1.037 132 V CA 1.712 63.406 62.300 -1.010 0.000 1.029 132 V CB -1.144 30.022 31.823 -1.095 0.000 0.663 132 V HN 0.061 nan 8.190 nan 0.000 0.454 133 M N -0.132 118.848 119.600 -1.033 0.000 2.144 133 M HA -0.268 4.213 4.480 0.001 0.000 0.260 133 M C 2.223 177.965 176.300 -0.929 0.000 1.067 133 M CA 2.083 56.913 55.300 -0.783 0.000 1.095 133 M CB -0.545 31.785 32.600 -0.450 0.000 1.365 133 M HN 0.394 nan 8.290 nan 0.000 0.406 134 E N 0.688 120.009 120.200 -1.464 0.000 2.160 134 E HA -0.216 4.134 4.350 0.001 0.000 0.195 134 E C 1.535 177.810 176.600 -0.542 0.000 0.991 134 E CA 1.203 56.888 56.400 -1.190 0.000 0.810 134 E CB 0.155 29.175 29.700 -1.133 0.000 0.742 134 E HN 0.486 nan 8.360 nan 0.000 0.466 135 K N 0.240 120.338 120.400 -0.504 0.000 2.356 135 K HA 0.056 4.376 4.320 0.001 0.000 0.195 135 K C 0.827 177.354 176.600 -0.122 0.000 1.037 135 K CA 0.385 56.517 56.287 -0.257 0.000 1.014 135 K CB 0.881 33.253 32.500 -0.214 0.000 0.815 135 K HN 0.067 nan 8.250 nan 0.000 0.507 136 V N -2.239 117.566 119.914 -0.181 0.000 3.170 136 V HA 0.402 4.522 4.120 0.001 0.000 0.309 136 V C 1.330 177.422 176.094 -0.004 0.000 1.071 136 V CA -0.296 61.987 62.300 -0.028 0.000 1.063 136 V CB 1.229 33.040 31.823 -0.020 0.000 1.123 136 V HN 0.142 nan 8.190 nan 0.000 0.464 137 G N 0.849 109.671 108.800 0.038 0.000 2.403 137 G HA2 0.047 4.008 3.960 0.001 0.000 0.216 137 G HA3 0.047 4.008 3.960 0.001 0.000 0.216 137 G C 0.319 175.243 174.900 0.040 0.000 1.154 137 G CA 1.039 46.160 45.100 0.034 0.000 0.784 137 G HN 0.811 nan 8.290 nan 0.000 0.538 138 L N 1.771 123.025 121.223 0.052 0.000 2.471 138 L HA 0.530 4.870 4.340 0.001 0.000 0.263 138 L C -0.098 176.831 176.870 0.098 0.000 0.985 138 L CA -0.935 53.946 54.840 0.069 0.000 0.868 138 L CB 1.690 43.782 42.059 0.054 0.000 1.203 138 L HN 0.051 nan 8.230 nan 0.000 0.429 139 S N 3.583 119.351 115.700 0.113 0.000 2.525 139 S HA 0.870 5.341 4.470 0.001 0.000 0.278 139 S C -0.403 174.319 174.600 0.204 0.000 1.234 139 S CA -0.638 57.653 58.200 0.151 0.000 1.058 139 S CB 1.718 65.003 63.200 0.141 0.000 0.983 139 S HN 0.392 nan 8.310 nan 0.000 0.495 140 V N 1.817 121.863 119.914 0.220 0.000 2.577 140 V HA 0.769 4.890 4.120 0.001 0.000 0.303 140 V C 0.058 176.255 176.094 0.170 0.000 1.042 140 V CA -0.766 61.657 62.300 0.205 0.000 0.872 140 V CB 1.458 33.408 31.823 0.213 0.000 0.998 140 V HN 1.208 nan 8.190 nan 0.000 0.423 141 A N 4.129 127.010 122.820 0.101 0.000 2.304 141 A HA 0.828 5.148 4.320 0.001 0.000 0.323 141 A C -0.044 177.541 177.584 0.002 0.000 1.195 141 A CA -0.558 51.520 52.037 0.067 0.000 0.826 141 A CB 1.369 20.394 19.000 0.041 0.000 1.184 141 A HN 1.440 nan 8.150 nan 0.000 0.496 142 V N 0.697 120.622 119.914 0.018 0.000 2.963 142 V HA 0.436 4.556 4.120 0.001 0.000 0.306 142 V C 1.469 177.539 176.094 -0.040 0.000 1.077 142 V CA 0.318 62.610 62.300 -0.014 0.000 1.124 142 V CB 0.051 31.880 31.823 0.010 0.000 0.987 142 V HN 1.466 nan 8.190 nan 0.000 0.487 143 A N 2.566 125.350 122.820 -0.059 0.000 1.958 143 A HA -0.192 4.128 4.320 0.001 0.000 0.221 143 A C 1.484 179.042 177.584 -0.043 0.000 1.178 143 A CA 2.074 54.072 52.037 -0.064 0.000 0.642 143 A CB -0.811 18.157 19.000 -0.053 0.000 0.816 143 A HN 1.222 nan 8.150 nan 0.000 0.453 144 D N -0.934 119.450 120.400 -0.026 0.000 2.615 144 D HA 0.505 5.145 4.640 0.001 0.000 0.236 144 D C 0.374 176.667 176.300 -0.010 0.000 1.233 144 D CA 0.277 54.263 54.000 -0.023 0.000 0.829 144 D CB -0.680 40.110 40.800 -0.017 0.000 1.024 144 D HN 0.400 nan 8.370 nan 0.000 0.490 145 A N 0.550 123.370 122.820 -0.001 0.000 2.409 145 A HA 0.081 4.402 4.320 0.001 0.000 0.246 145 A C 0.495 178.099 177.584 0.034 0.000 1.099 145 A CA -0.314 51.744 52.037 0.034 0.000 0.789 145 A CB -0.062 18.964 19.000 0.044 0.000 1.053 145 A HN 0.519 nan 8.150 nan 0.000 0.503 146 H N 1.003 120.067 119.070 -0.011 0.000 3.064 146 H HA 0.012 4.569 4.556 0.001 0.000 0.329 146 H C -1.604 173.700 175.328 -0.039 0.000 1.020 146 H CA -0.709 55.325 56.048 -0.022 0.000 1.402 146 H CB 0.740 30.491 29.762 -0.017 0.000 1.379 146 H HN 0.233 nan 8.280 nan 0.000 0.594 147 P HA -0.164 nan 4.420 nan 0.000 0.217 147 P C 1.732 179.028 177.300 -0.007 0.000 1.148 147 P CA 1.170 64.181 63.100 -0.149 0.000 0.834 147 P CB 0.185 31.748 31.700 -0.229 0.000 0.783 148 L N -2.178 119.163 121.223 0.198 0.000 2.313 148 L HA -0.055 4.286 4.340 0.001 0.000 0.214 148 L C 2.202 179.043 176.870 -0.047 0.000 1.119 148 L CA 0.457 55.346 54.840 0.081 0.000 0.809 148 L CB -0.500 41.623 42.059 0.107 0.000 0.933 148 L HN 0.013 nan 8.230 nan 0.000 0.449 149 L N -0.094 121.134 121.223 0.009 0.000 2.131 149 L HA -0.081 4.260 4.340 0.001 0.000 0.206 149 L C 2.260 179.069 176.870 -0.102 0.000 1.087 149 L CA 1.386 56.177 54.840 -0.082 0.000 0.767 149 L CB -0.137 41.938 42.059 0.026 0.000 0.917 149 L HN 0.046 nan 8.230 nan 0.000 0.441 150 I N 0.528 121.066 120.570 -0.054 0.000 2.113 150 I HA -0.278 3.892 4.170 0.001 0.000 0.242 150 I C -0.370 175.696 176.117 -0.084 0.000 1.064 150 I CA 1.657 62.922 61.300 -0.059 0.000 1.320 150 I CB -1.653 36.313 38.000 -0.057 0.000 1.028 150 I HN 0.293 nan 8.210 nan 0.000 0.406 151 P HA -0.085 nan 4.420 nan 0.000 0.230 151 P C 1.177 178.391 177.300 -0.144 0.000 1.158 151 P CA 1.188 64.224 63.100 -0.107 0.000 0.769 151 P CB -0.096 31.541 31.700 -0.106 0.000 0.807 152 R N -0.616 119.733 120.500 -0.252 0.000 2.200 152 R HA 0.254 4.594 4.340 0.001 0.000 0.208 152 R C 1.027 177.268 176.300 -0.098 0.000 1.033 152 R CA 0.119 55.965 56.100 -0.423 0.000 1.000 152 R CB -0.184 29.404 30.300 -1.186 0.000 0.906 152 R HN 0.121 nan 8.270 nan 0.000 0.462 153 A N 1.154 123.988 122.820 0.023 0.000 2.322 153 A HA 0.104 4.424 4.320 0.001 0.000 0.269 153 A C 0.204 177.875 177.584 0.144 0.000 1.094 153 A CA -0.584 51.560 52.037 0.179 0.000 0.807 153 A CB 0.523 19.615 19.000 0.152 0.000 1.047 153 A HN 0.006 nan 8.150 nan 0.000 0.487 154 D N -0.766 119.743 120.400 0.182 0.000 2.123 154 D HA -0.084 4.556 4.640 0.001 0.000 0.196 154 D C -0.225 176.200 176.300 0.209 0.000 0.992 154 D CA 2.151 56.250 54.000 0.166 0.000 0.833 154 D CB -0.031 40.861 40.800 0.154 0.000 0.954 154 D HN 0.525 nan 8.370 nan 0.000 0.455 155 Y N 0.044 120.379 120.300 0.058 0.000 2.421 155 Y HA 0.394 4.945 4.550 0.001 0.000 0.339 155 Y C -1.278 174.643 175.900 0.034 0.000 0.996 155 Y CA -1.044 57.079 58.100 0.038 0.000 1.046 155 Y CB 1.599 40.077 38.460 0.030 0.000 1.226 155 Y HN -0.392 nan 8.280 nan 0.000 0.445 156 V N 5.622 125.182 119.914 -0.589 0.000 2.370 156 V HA 0.324 4.444 4.120 0.001 0.000 0.283 156 V C 0.082 175.639 176.094 -0.894 0.000 1.023 156 V CA -0.613 61.379 62.300 -0.513 0.000 0.857 156 V CB 1.434 33.097 31.823 -0.267 0.000 0.985 156 V HN 0.902 nan 8.190 nan 0.000 0.443 157 T N 2.605 116.818 114.554 -0.570 0.000 2.900 157 T HA 0.199 4.550 4.350 0.001 0.000 0.307 157 T C 1.026 175.574 174.700 -0.254 0.000 1.065 157 T CA -0.220 61.637 62.100 -0.405 0.000 1.105 157 T CB 0.988 69.772 68.868 -0.140 0.000 0.979 157 T HN 0.507 nan 8.240 nan 0.000 0.544 158 R N 0.677 121.087 120.500 -0.151 0.000 2.119 158 R HA 0.270 4.611 4.340 0.001 0.000 0.222 158 R C 0.644 176.934 176.300 -0.017 0.000 1.088 158 R CA 0.640 56.715 56.100 -0.042 0.000 0.984 158 R CB -0.184 30.160 30.300 0.074 0.000 0.884 158 R HN 0.624 nan 8.270 nan 0.000 0.447 159 I N 0.802 121.352 120.570 -0.033 0.000 2.440 159 I HA 0.279 4.449 4.170 0.001 0.000 0.294 159 I C 0.565 176.675 176.117 -0.011 0.000 0.995 159 I CA -1.261 60.041 61.300 0.003 0.000 1.306 159 I CB 0.941 38.956 38.000 0.024 0.000 1.407 159 I HN 0.070 nan 8.210 nan 0.000 0.501 160 A N 4.222 127.046 122.820 0.006 0.000 2.366 160 A HA 0.521 4.841 4.320 0.001 0.000 0.249 160 A C 0.810 178.401 177.584 0.012 0.000 1.084 160 A CA -0.085 51.953 52.037 0.003 0.000 0.794 160 A CB -0.099 18.905 19.000 0.007 0.000 1.034 160 A HN 0.913 nan 8.150 nan 0.000 0.491 161 G N -0.803 108.004 108.800 0.012 0.000 2.225 161 G HA2 0.487 4.447 3.960 0.001 0.000 0.245 161 G HA3 0.487 4.447 3.960 0.001 0.000 0.245 161 G C 1.235 176.150 174.900 0.024 0.000 1.249 161 G CA 0.535 45.648 45.100 0.021 0.000 0.919 161 G HN 2.324 nan 8.290 nan 0.000 0.486 162 G N 2.390 111.211 108.800 0.035 0.000 2.205 162 G HA2 -0.270 3.690 3.960 0.001 0.000 0.261 162 G HA3 -0.270 3.690 3.960 0.001 0.000 0.261 162 G C 1.315 176.242 174.900 0.046 0.000 0.980 162 G CA 0.521 45.643 45.100 0.037 0.000 0.632 162 G HN 0.706 nan 8.290 nan 0.000 0.533 163 R N 0.087 120.613 120.500 0.044 0.000 2.397 163 R HA 0.426 4.767 4.340 0.001 0.000 0.241 163 R C 1.680 178.019 176.300 0.065 0.000 0.914 163 R CA 1.002 57.132 56.100 0.050 0.000 1.071 163 R CB 0.441 30.766 30.300 0.042 0.000 1.116 163 R HN 1.407 nan 8.270 nan 0.000 0.524 164 G N -0.161 108.678 108.800 0.066 0.000 2.155 164 G HA2 -0.200 3.760 3.960 0.001 0.000 0.130 164 G HA3 -0.200 3.760 3.960 0.001 0.000 0.130 164 G C 0.902 175.825 174.900 0.039 0.000 1.027 164 G CA 0.145 45.292 45.100 0.078 0.000 0.705 164 G HN 0.293 nan 8.290 nan 0.000 0.496 165 A N -0.069 122.762 122.820 0.018 0.000 1.908 165 A HA 0.191 4.511 4.320 0.001 0.000 0.218 165 A C 2.557 180.138 177.584 -0.005 0.000 1.181 165 A CA 2.698 54.725 52.037 -0.015 0.000 0.627 165 A CB -0.454 18.546 19.000 -0.000 0.000 0.818 165 A HN 1.074 nan 8.150 nan 0.000 0.445 166 V N 0.052 119.982 119.914 0.027 0.000 2.307 166 V HA -0.240 3.880 4.120 0.001 0.000 0.245 166 V C 2.656 178.774 176.094 0.040 0.000 1.045 166 V CA 2.334 64.654 62.300 0.034 0.000 1.024 166 V CB -0.837 31.015 31.823 0.049 0.000 0.651 166 V HN 0.670 nan 8.190 nan 0.000 0.449 167 R N 0.913 121.452 120.500 0.066 0.000 2.103 167 R HA -0.233 4.108 4.340 0.001 0.000 0.242 167 R C 2.214 178.562 176.300 0.080 0.000 1.142 167 R CA 2.318 58.481 56.100 0.106 0.000 0.960 167 R CB -0.714 29.681 30.300 0.158 0.000 0.858 167 R HN 0.673 nan 8.270 nan 0.000 0.439 168 E N -0.683 119.482 120.200 -0.058 0.000 2.085 168 E HA -0.163 4.188 4.350 0.001 0.000 0.194 168 E C 1.699 178.214 176.600 -0.142 0.000 0.994 168 E CA 1.765 57.941 56.400 -0.373 0.000 0.801 168 E CB 0.035 29.311 29.700 -0.707 0.000 0.743 168 E HN 0.255 nan 8.360 nan 0.000 0.453 169 V N 0.444 120.331 119.914 -0.045 0.000 2.307 169 V HA -0.300 3.821 4.120 0.001 0.000 0.245 169 V C 2.582 178.677 176.094 0.002 0.000 1.045 169 V CA 1.559 63.855 62.300 -0.006 0.000 1.024 169 V CB -0.479 31.364 31.823 0.034 0.000 0.651 169 V HN 0.541 nan 8.190 nan 0.000 0.449 170 C N 0.322 119.638 119.300 0.027 0.000 2.398 170 C HA -0.197 4.264 4.460 0.001 0.000 0.276 170 C C 2.551 177.575 174.990 0.058 0.000 1.222 170 C CA 1.107 60.150 59.018 0.040 0.000 1.746 170 C CB -1.111 26.662 27.740 0.054 0.000 2.039 170 C HN 0.596 nan 8.230 nan 0.000 0.470 171 D N 0.444 120.905 120.400 0.102 0.000 2.149 171 D HA -0.111 4.529 4.640 0.001 0.000 0.198 171 D C 1.897 178.250 176.300 0.088 0.000 0.990 171 D CA 0.897 54.981 54.000 0.140 0.000 0.839 171 D CB -0.573 40.398 40.800 0.285 0.000 0.948 171 D HN 0.369 nan 8.370 nan 0.000 0.460 172 L N 0.681 121.927 121.223 0.038 0.000 1.994 172 L HA -0.116 4.225 4.340 0.001 0.000 0.208 172 L C 2.186 179.037 176.870 -0.032 0.000 1.071 172 L CA 1.442 56.262 54.840 -0.034 0.000 0.745 172 L CB -0.663 41.295 42.059 -0.168 0.000 0.892 172 L HN 0.007 nan 8.230 nan 0.000 0.431 173 L N -1.169 120.040 121.223 -0.023 0.000 2.012 173 L HA -0.262 4.079 4.340 0.001 0.000 0.210 173 L C 2.578 179.448 176.870 0.001 0.000 1.073 173 L CA 1.561 56.393 54.840 -0.013 0.000 0.748 173 L CB -0.764 41.292 42.059 -0.005 0.000 0.891 173 L HN 0.317 nan 8.230 nan 0.000 0.431 174 L N -0.729 120.503 121.223 0.015 0.000 2.056 174 L HA -0.226 4.115 4.340 0.001 0.000 0.207 174 L C 2.595 179.477 176.870 0.020 0.000 1.078 174 L CA 0.706 55.558 54.840 0.020 0.000 0.749 174 L CB -0.509 41.570 42.059 0.033 0.000 0.901 174 L HN 0.237 nan 8.230 nan 0.000 0.433 175 L N 0.500 121.738 121.223 0.025 0.000 2.012 175 L HA -0.181 4.160 4.340 0.001 0.000 0.210 175 L C 2.624 179.499 176.870 0.009 0.000 1.073 175 L CA 2.126 56.978 54.840 0.021 0.000 0.748 175 L CB -0.725 41.351 42.059 0.028 0.000 0.891 175 L HN 0.149 nan 8.230 nan 0.000 0.431 176 A N -1.364 121.455 122.820 -0.002 0.000 2.019 176 A HA -0.202 4.119 4.320 0.001 0.000 0.219 176 A C 2.036 179.619 177.584 -0.002 0.000 1.164 176 A CA 1.694 53.726 52.037 -0.007 0.000 0.644 176 A CB -0.482 18.506 19.000 -0.019 0.000 0.805 176 A HN 0.722 nan 8.150 nan 0.000 0.449 177 Q N -1.548 118.252 119.800 0.001 0.000 2.220 177 Q HA 0.316 4.656 4.340 0.001 0.000 0.205 177 Q C 0.856 176.859 176.000 0.005 0.000 0.865 177 Q CA 0.203 56.008 55.803 0.002 0.000 0.960 177 Q CB 0.330 29.069 28.738 0.002 0.000 1.097 177 Q HN 0.800 nan 8.270 nan 0.000 0.493 178 G N 1.885 110.689 108.800 0.007 0.000 2.160 178 G HA2 -0.322 3.638 3.960 0.001 0.000 0.251 178 G HA3 -0.322 3.638 3.960 0.001 0.000 0.251 178 G C 0.560 175.466 174.900 0.010 0.000 1.008 178 G CA 0.661 45.766 45.100 0.008 0.000 0.724 178 G HN 0.342 nan 8.290 nan 0.000 0.514 179 K N -1.073 119.335 120.400 0.012 0.000 2.402 179 K HA 0.393 4.714 4.320 0.001 0.000 0.204 179 K C 2.040 178.653 176.600 0.023 0.000 1.056 179 K CA -0.139 56.156 56.287 0.013 0.000 1.069 179 K CB 0.334 32.838 32.500 0.007 0.000 0.888 179 K HN 0.214 nan 8.250 nan 0.000 0.546 180 L N 1.896 123.136 121.223 0.030 0.000 2.012 180 L HA -0.201 4.139 4.340 0.001 0.000 0.210 180 L C 1.340 178.240 176.870 0.050 0.000 1.073 180 L CA 2.048 56.915 54.840 0.046 0.000 0.748 180 L CB -0.162 41.925 42.059 0.047 0.000 0.891 180 L HN 0.139 nan 8.230 nan 0.000 0.431 181 D N -0.847 119.575 120.400 0.037 0.000 2.149 181 D HA -0.118 4.522 4.640 0.001 0.000 0.201 181 D C 2.022 178.345 176.300 0.037 0.000 0.972 181 D CA 0.982 55.003 54.000 0.035 0.000 0.835 181 D CB 0.073 40.887 40.800 0.024 0.000 0.966 181 D HN 0.419 nan 8.370 nan 0.000 0.476 182 E N 0.721 120.937 120.200 0.028 0.000 2.250 182 E HA 0.131 4.481 4.350 0.001 0.000 0.192 182 E C 0.856 177.467 176.600 0.019 0.000 0.986 182 E CA 0.012 56.425 56.400 0.021 0.000 0.849 182 E CB -0.302 29.406 29.700 0.013 0.000 0.797 182 E HN 0.093 nan 8.360 nan 0.000 0.482 183 A N 2.174 125.005 122.820 0.018 0.000 2.498 183 A HA 0.170 4.491 4.320 0.001 0.000 0.239 183 A C 0.297 177.875 177.584 -0.010 0.000 1.068 183 A CA 0.201 52.234 52.037 -0.007 0.000 0.766 183 A CB 0.308 19.299 19.000 -0.015 0.000 1.003 183 A HN -0.170 nan 8.150 nan 0.000 0.497 184 K N 1.000 121.363 120.400 -0.063 0.000 2.378 184 K HA 0.659 4.979 4.320 0.001 0.000 0.252 184 K C 0.048 176.496 176.600 -0.253 0.000 0.931 184 K CA -0.099 56.139 56.287 -0.080 0.000 0.794 184 K CB 2.247 34.735 32.500 -0.021 0.000 1.181 184 K HN 0.944 nan 8.250 nan 0.000 0.425 185 G N 1.154 109.658 108.800 -0.493 0.000 2.949 185 G HA2 0.545 4.506 3.960 0.001 0.000 0.285 185 G HA3 0.545 4.506 3.960 0.001 0.000 0.285 185 G C -1.437 173.304 174.900 -0.266 0.000 1.395 185 G CA -0.448 44.259 45.100 -0.654 0.000 0.901 185 G HN 0.313 nan 8.290 nan 0.000 0.519 186 Q N -0.335 119.392 119.800 -0.121 0.000 2.337 186 Q HA 0.589 4.929 4.340 0.001 0.000 0.266 186 Q C -0.278 175.867 176.000 0.243 0.000 1.023 186 Q CA -0.528 55.340 55.803 0.109 0.000 0.829 186 Q CB 2.093 30.854 28.738 0.039 0.000 1.306 186 Q HN 0.404 nan 8.270 nan 0.000 0.449 187 S N 3.520 119.404 115.700 0.306 0.000 3.036 187 S HA 0.530 5.000 4.470 0.001 0.000 0.301 187 S C -0.340 174.329 174.600 0.116 0.000 1.205 187 S CA -0.372 57.964 58.200 0.226 0.000 0.999 187 S CB -0.957 62.312 63.200 0.114 0.000 1.337 187 S HN 0.530 nan 8.310 nan 0.000 0.515 188 I N 0.000 120.628 120.570 0.096 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.332 61.300 0.053 0.000 1.566 188 I CB 0.000 38.018 38.000 0.030 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494