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 1xcb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVPEAAISRL ITYLRILEEL EAQGVHRTSS EQLGELAQVT AFQVRKDLSY DATA SEQUENCE FGSYGTRGVG YTVPVLKREL RHILGLNRKW GLCIVGXGRL GSALADYPGF DATA SEQUENCE GESFELRGFF DVDPEKVGRP VRGGVIEHVD LLPQRVPGRI EIALLTVPRE DATA SEQUENCE AAQKAADLLV AAGIKGILNF APVVLEVPKE VAVENVDFLA GLTRLSFAIL DATA SEQUENCE NPKWR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.543 176.600 -0.094 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 3 V N 4.425 124.211 119.914 -0.214 0.000 2.614 3 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 3 V C -1.739 174.154 176.094 -0.335 0.000 1.049 3 V CA -1.187 60.801 62.300 -0.520 0.000 1.038 3 V CB 0.607 32.130 31.823 -0.500 0.000 0.980 3 V HN 0.487 nan 8.190 nan 0.000 0.481 4 P HA 0.150 nan 4.420 nan 0.000 0.272 4 P C 0.914 178.131 177.300 -0.139 0.000 1.223 4 P CA -0.323 62.668 63.100 -0.182 0.000 0.784 4 P CB 0.713 32.333 31.700 -0.133 0.000 0.923 5 E N 1.402 121.550 120.200 -0.087 0.000 2.110 5 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 5 E C 1.797 178.357 176.600 -0.068 0.000 0.988 5 E CA 1.522 57.880 56.400 -0.070 0.000 0.804 5 E CB -0.255 29.409 29.700 -0.059 0.000 0.745 5 E HN 0.509 nan 8.360 nan 0.000 0.458 6 A N 1.064 123.849 122.820 -0.060 0.000 2.019 6 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 6 A C 2.326 179.881 177.584 -0.050 0.000 1.164 6 A CA 1.601 53.609 52.037 -0.047 0.000 0.644 6 A CB -0.348 18.638 19.000 -0.023 0.000 0.805 6 A HN 0.291 nan 8.150 nan 0.000 0.449 7 A N -0.193 122.591 122.820 -0.061 0.000 1.898 7 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 7 A C 1.910 179.481 177.584 -0.021 0.000 1.181 7 A CA 1.626 53.642 52.037 -0.034 0.000 0.620 7 A CB -0.495 18.411 19.000 -0.156 0.000 0.819 7 A HN 0.386 nan 8.150 nan 0.000 0.442 8 I N 0.291 120.841 120.570 -0.033 0.000 2.394 8 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 8 I C 2.474 178.534 176.117 -0.095 0.000 1.136 8 I CA 1.475 62.754 61.300 -0.035 0.000 1.425 8 I CB -0.273 37.714 38.000 -0.022 0.000 1.079 8 I HN 0.188 nan 8.210 nan 0.000 0.425 9 S N -0.244 115.395 115.700 -0.102 0.000 2.406 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 9 S C 2.090 176.570 174.600 -0.200 0.000 1.020 9 S CA 0.758 58.883 58.200 -0.124 0.000 0.965 9 S CB -0.140 63.002 63.200 -0.096 0.000 0.798 9 S HN 0.391 nan 8.310 nan 0.000 0.488 10 R N 0.321 120.674 120.500 -0.245 0.000 2.073 10 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 10 R C 1.987 177.726 176.300 -0.935 0.000 1.120 10 R CA 0.722 56.528 56.100 -0.490 0.000 0.967 10 R CB -0.462 29.648 30.300 -0.317 0.000 0.862 10 R HN 0.234 nan 8.270 nan 0.000 0.436 11 L N 1.124 122.033 121.223 -0.524 0.000 2.013 11 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 11 L C 2.188 178.880 176.870 -0.297 0.000 1.073 11 L CA 1.678 56.317 54.840 -0.336 0.000 0.753 11 L CB -0.546 41.434 42.059 -0.132 0.000 0.890 11 L HN 0.167 nan 8.230 nan 0.000 0.432 12 I N -1.362 119.071 120.570 -0.229 0.000 2.315 12 I HA -0.356 3.814 4.170 -0.000 0.000 0.251 12 I C 2.105 178.132 176.117 -0.149 0.000 1.125 12 I CA 1.569 62.785 61.300 -0.141 0.000 1.392 12 I CB -0.505 37.431 38.000 -0.107 0.000 1.065 12 I HN 0.297 nan 8.210 nan 0.000 0.424 13 T N -0.480 113.912 114.554 -0.270 0.000 2.942 13 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 13 T C 1.656 176.299 174.700 -0.095 0.000 1.062 13 T CA 0.958 62.938 62.100 -0.200 0.000 1.139 13 T CB -0.168 68.556 68.868 -0.240 0.000 0.883 13 T HN 0.194 nan 8.240 nan 0.000 0.468 14 Y N 1.189 121.467 120.300 -0.036 0.000 2.163 14 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 14 Y C 2.202 178.069 175.900 -0.055 0.000 1.136 14 Y CA -0.354 57.714 58.100 -0.053 0.000 1.147 14 Y CB -1.239 37.165 38.460 -0.094 0.000 0.987 14 Y HN 0.093 nan 8.280 nan 0.000 0.509 15 L N 0.757 122.027 121.223 0.077 0.000 2.012 15 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 15 L C 2.537 179.428 176.870 0.034 0.000 1.073 15 L CA 1.855 56.714 54.840 0.031 0.000 0.748 15 L CB -0.888 41.173 42.059 0.005 0.000 0.891 15 L HN 0.141 nan 8.230 nan 0.000 0.431 16 R N -0.580 119.937 120.500 0.028 0.000 2.105 16 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 16 R C 2.266 178.589 176.300 0.040 0.000 1.135 16 R CA 1.840 57.960 56.100 0.033 0.000 0.967 16 R CB -0.325 29.989 30.300 0.023 0.000 0.861 16 R HN 0.500 nan 8.270 nan 0.000 0.442 17 I N 0.399 121.002 120.570 0.055 0.000 2.830 17 I HA -0.210 3.960 4.170 -0.000 0.000 0.263 17 I C 1.692 177.837 176.117 0.047 0.000 1.230 17 I CA 0.715 62.051 61.300 0.060 0.000 1.480 17 I CB 0.001 38.058 38.000 0.095 0.000 1.095 17 I HN 0.262 nan 8.210 nan 0.000 0.455 18 L N 0.078 121.325 121.223 0.040 0.000 2.209 18 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 18 L C 2.265 179.147 176.870 0.020 0.000 1.094 18 L CA 0.954 55.806 54.840 0.021 0.000 0.790 18 L CB -0.208 41.852 42.059 0.002 0.000 0.932 18 L HN 0.214 nan 8.230 nan 0.000 0.447 19 E N -0.299 119.916 120.200 0.025 0.000 2.216 19 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 19 E C 1.777 178.393 176.600 0.027 0.000 0.988 19 E CA 0.580 56.996 56.400 0.026 0.000 0.834 19 E CB 0.146 29.865 29.700 0.031 0.000 0.772 19 E HN 0.261 nan 8.360 nan 0.000 0.479 20 E N 1.144 121.361 120.200 0.028 0.000 2.106 20 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 20 E C 1.782 178.397 176.600 0.026 0.000 0.984 20 E CA 0.677 57.093 56.400 0.026 0.000 0.806 20 E CB -0.068 29.649 29.700 0.028 0.000 0.750 20 E HN 0.087 nan 8.360 nan 0.000 0.458 21 L N 1.039 122.278 121.223 0.027 0.000 2.056 21 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 21 L C 2.227 179.115 176.870 0.029 0.000 1.078 21 L CA 1.861 56.717 54.840 0.027 0.000 0.749 21 L CB -0.772 41.302 42.059 0.024 0.000 0.901 21 L HN 0.280 nan 8.230 nan 0.000 0.433 22 E N -1.015 119.201 120.200 0.027 0.000 2.478 22 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 22 E C 1.796 178.415 176.600 0.032 0.000 1.046 22 E CA 0.613 57.032 56.400 0.032 0.000 0.870 22 E CB 0.159 29.876 29.700 0.028 0.000 0.818 22 E HN 0.464 nan 8.360 nan 0.000 0.527 23 A N 0.080 122.917 122.820 0.028 0.000 2.195 23 A HA 0.042 4.362 4.320 -0.000 0.000 0.210 23 A C 1.474 179.072 177.584 0.024 0.000 1.165 23 A CA 0.118 52.170 52.037 0.024 0.000 0.806 23 A CB 0.239 19.252 19.000 0.021 0.000 0.847 23 A HN 0.227 nan 8.150 nan 0.000 0.482 24 Q N -1.200 118.616 119.800 0.027 0.000 2.172 24 Q HA 0.314 4.654 4.340 -0.000 0.000 0.217 24 Q C 0.815 176.834 176.000 0.031 0.000 0.832 24 Q CA 0.132 55.950 55.803 0.025 0.000 1.010 24 Q CB 0.605 29.358 28.738 0.024 0.000 1.133 24 Q HN 0.712 nan 8.270 nan 0.000 0.489 25 G N 0.889 109.711 108.800 0.037 0.000 2.166 25 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 25 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 25 G C 0.290 175.229 174.900 0.065 0.000 0.986 25 G CA 0.167 45.295 45.100 0.046 0.000 0.683 25 G HN 0.285 nan 8.290 nan 0.000 0.527 26 V N 1.070 121.021 119.914 0.062 0.000 2.572 26 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 26 V C 1.601 177.758 176.094 0.104 0.000 1.039 26 V CA 0.449 62.792 62.300 0.072 0.000 1.055 26 V CB 1.440 33.290 31.823 0.046 0.000 0.969 26 V HN 0.473 nan 8.190 nan 0.000 0.482 27 H N 6.415 125.497 119.070 0.020 0.000 2.422 27 H HA 0.226 4.782 4.556 -0.000 0.000 0.303 27 H C 0.964 176.312 175.328 0.032 0.000 1.033 27 H CA 0.283 56.345 56.048 0.023 0.000 1.335 27 H CB 0.772 30.545 29.762 0.018 0.000 1.458 27 H HN 0.675 nan 8.280 nan 0.000 0.556 28 R N 0.677 121.155 120.500 -0.037 0.000 2.740 28 R HA 0.479 4.819 4.340 -0.000 0.000 0.282 28 R C -0.855 175.443 176.300 -0.004 0.000 0.969 28 R CA -0.639 55.419 56.100 -0.070 0.000 0.918 28 R CB 2.556 32.852 30.300 -0.005 0.000 1.175 28 R HN 0.012 nan 8.270 nan 0.000 0.464 29 T N -0.203 114.361 114.554 0.018 0.000 2.591 29 T HA 0.638 4.988 4.350 -0.000 0.000 0.274 29 T C -1.066 173.653 174.700 0.031 0.000 0.945 29 T CA -0.032 62.093 62.100 0.042 0.000 1.087 29 T CB 1.350 70.258 68.868 0.067 0.000 1.416 29 T HN 0.906 nan 8.240 nan 0.000 0.514 30 S N -0.684 115.053 115.700 0.060 0.000 2.688 30 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 30 S C 0.986 175.653 174.600 0.112 0.000 1.175 30 S CA 0.218 58.397 58.200 -0.035 0.000 0.818 30 S CB 0.846 63.990 63.200 -0.092 0.000 1.157 30 S HN 0.981 nan 8.310 nan 0.000 0.482 31 S N -0.321 115.421 115.700 0.070 0.000 2.461 31 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 31 S C 1.428 176.043 174.600 0.025 0.000 1.005 31 S CA 0.978 59.236 58.200 0.096 0.000 0.942 31 S CB -0.644 62.604 63.200 0.081 0.000 0.776 31 S HN 0.786 nan 8.310 nan 0.000 0.514 32 E N 1.312 121.520 120.200 0.012 0.000 2.072 32 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 32 E C 2.309 178.920 176.600 0.018 0.000 0.982 32 E CA 0.932 57.341 56.400 0.016 0.000 0.803 32 E CB -0.179 29.524 29.700 0.006 0.000 0.755 32 E HN 0.728 nan 8.360 nan 0.000 0.453 33 Q N 0.276 120.086 119.800 0.017 0.000 2.049 33 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 33 Q C 2.359 178.374 176.000 0.026 0.000 0.971 33 Q CA 1.038 56.854 55.803 0.021 0.000 0.833 33 Q CB -0.022 28.729 28.738 0.022 0.000 0.896 33 Q HN 0.335 nan 8.270 nan 0.000 0.434 34 L N 0.035 121.268 121.223 0.017 0.000 2.079 34 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 34 L C 2.400 179.290 176.870 0.033 0.000 1.081 34 L CA 1.250 56.089 54.840 -0.002 0.000 0.752 34 L CB -0.716 41.261 42.059 -0.136 0.000 0.896 34 L HN 0.443 nan 8.230 nan 0.000 0.433 35 G N -0.736 108.075 108.800 0.018 0.000 2.394 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 35 G C 1.435 176.379 174.900 0.073 0.000 1.165 35 G CA 0.529 45.670 45.100 0.068 0.000 0.784 35 G HN 0.277 nan 8.290 nan 0.000 0.535 36 E N 0.138 120.366 120.200 0.047 0.000 2.204 36 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 36 E C 2.361 178.981 176.600 0.033 0.000 0.990 36 E CA 0.590 57.009 56.400 0.032 0.000 0.821 36 E CB -0.240 29.472 29.700 0.020 0.000 0.750 36 E HN 0.475 nan 8.360 nan 0.000 0.477 37 L N -1.223 120.031 121.223 0.050 0.000 2.416 37 L HA 0.200 4.540 4.340 -0.000 0.000 0.216 37 L C 1.923 178.837 176.870 0.074 0.000 1.098 37 L CA 0.698 55.570 54.840 0.053 0.000 0.840 37 L CB -0.018 42.076 42.059 0.057 0.000 0.981 37 L HN 0.116 nan 8.230 nan 0.000 0.462 38 A N -1.162 121.727 122.820 0.116 0.000 2.267 38 A HA 0.056 4.376 4.320 -0.000 0.000 0.213 38 A C 0.846 178.485 177.584 0.093 0.000 1.192 38 A CA -0.095 52.020 52.037 0.130 0.000 0.851 38 A CB 0.069 19.232 19.000 0.273 0.000 0.881 38 A HN 0.462 nan 8.150 nan 0.000 0.494 39 Q N -1.019 118.826 119.800 0.075 0.000 2.470 39 Q HA -0.131 4.209 4.340 -0.000 0.000 0.290 39 Q C -0.314 175.734 176.000 0.079 0.000 1.353 39 Q CA 0.529 56.363 55.803 0.051 0.000 0.787 39 Q CB -2.673 26.083 28.738 0.030 0.000 1.158 39 Q HN 1.204 nan 8.270 nan 0.000 0.426 40 V N -4.246 115.730 119.914 0.104 0.000 3.181 40 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 40 V C 0.372 176.537 176.094 0.119 0.000 1.214 40 V CA -0.378 61.997 62.300 0.125 0.000 1.053 40 V CB 2.085 34.010 31.823 0.171 0.000 1.069 40 V HN 0.312 nan 8.190 nan 0.000 0.441 41 T N -0.241 114.396 114.554 0.138 0.000 2.907 41 T HA 0.587 4.937 4.350 -0.000 0.000 0.298 41 T C 1.407 176.195 174.700 0.147 0.000 1.017 41 T CA 0.231 62.416 62.100 0.142 0.000 1.118 41 T CB 1.218 70.193 68.868 0.178 0.000 0.948 41 T HN 1.807 nan 8.240 nan 0.000 0.531 42 A N 2.831 125.721 122.820 0.117 0.000 1.971 42 A HA -0.125 4.195 4.320 -0.000 0.000 0.222 42 A C 1.774 179.419 177.584 0.100 0.000 1.182 42 A CA 1.899 53.988 52.037 0.086 0.000 0.649 42 A CB -1.266 17.779 19.000 0.073 0.000 0.818 42 A HN 0.985 nan 8.150 nan 0.000 0.458 43 F N 0.450 120.424 119.950 0.040 0.000 2.202 43 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 43 F C 2.286 178.125 175.800 0.066 0.000 1.082 43 F CA 2.228 60.255 58.000 0.045 0.000 1.313 43 F CB -0.259 38.764 39.000 0.038 0.000 1.024 43 F HN 0.338 nan 8.300 nan 0.000 0.495 44 Q N 0.448 120.294 119.800 0.077 0.000 2.079 44 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 44 Q C 2.049 178.055 176.000 0.011 0.000 0.974 44 Q CA 2.237 58.070 55.803 0.049 0.000 0.840 44 Q CB -0.582 28.269 28.738 0.187 0.000 0.898 44 Q HN 0.359 nan 8.270 nan 0.000 0.430 45 V N 0.553 120.458 119.914 -0.015 0.000 2.261 45 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 45 V C 2.314 178.331 176.094 -0.128 0.000 1.047 45 V CA 2.272 64.472 62.300 -0.166 0.000 1.015 45 V CB -0.638 30.995 31.823 -0.316 0.000 0.642 45 V HN 0.336 nan 8.190 nan 0.000 0.446 46 R N 0.049 120.485 120.500 -0.107 0.000 2.103 46 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 46 R C 2.523 178.733 176.300 -0.150 0.000 1.142 46 R CA 1.538 57.595 56.100 -0.072 0.000 0.960 46 R CB -0.427 29.817 30.300 -0.093 0.000 0.858 46 R HN 0.315 nan 8.270 nan 0.000 0.439 47 K N 1.100 121.294 120.400 -0.343 0.000 2.009 47 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 47 K C 1.516 178.058 176.600 -0.098 0.000 1.049 47 K CA 1.782 57.842 56.287 -0.378 0.000 0.929 47 K CB -0.410 31.753 32.500 -0.563 0.000 0.714 47 K HN 0.130 nan 8.250 nan 0.000 0.440 48 D N 0.733 121.221 120.400 0.147 0.000 2.149 48 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 48 D C 1.891 178.473 176.300 0.471 0.000 0.990 48 D CA 0.704 54.972 54.000 0.447 0.000 0.839 48 D CB -0.022 41.037 40.800 0.432 0.000 0.948 48 D HN 0.076 nan 8.370 nan 0.000 0.460 49 L N 1.117 122.496 121.223 0.259 0.000 2.201 49 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 49 L C 2.391 179.512 176.870 0.418 0.000 1.105 49 L CA 1.060 56.080 54.840 0.300 0.000 0.775 49 L CB -0.987 41.143 42.059 0.118 0.000 0.913 49 L HN -0.095 nan 8.230 nan 0.000 0.440 50 S N -1.251 114.527 115.700 0.130 0.000 2.383 50 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 50 S C 1.806 176.336 174.600 -0.117 0.000 1.030 50 S CA 1.192 59.353 58.200 -0.064 0.000 1.002 50 S CB -0.584 62.429 63.200 -0.312 0.000 0.829 50 S HN 0.469 nan 8.310 nan 0.000 0.467 51 Y N -0.124 120.149 120.300 -0.045 0.000 2.574 51 Y HA 0.034 4.584 4.550 0.000 0.000 0.294 51 Y C 0.956 176.461 175.900 -0.659 0.000 1.142 51 Y CA 0.449 58.317 58.100 -0.387 0.000 1.314 51 Y CB -0.373 37.736 38.460 -0.584 0.000 0.991 51 Y HN 0.246 nan 8.280 nan 0.000 0.555 52 F N -0.891 119.235 119.950 0.293 0.000 2.724 52 F HA 0.536 5.063 4.527 0.000 0.000 0.310 52 F C 0.933 176.850 175.800 0.194 0.000 1.107 52 F CA 0.079 58.253 58.000 0.290 0.000 1.218 52 F CB 0.814 40.029 39.000 0.358 0.000 1.042 52 F HN -0.087 nan 8.300 nan 0.000 0.540 53 G N 0.120 108.989 108.800 0.115 0.000 2.392 53 G HA2 0.046 4.006 3.960 -0.000 0.000 0.677 53 G HA3 0.046 4.006 3.960 -0.000 0.000 0.677 53 G C -0.906 173.695 174.900 -0.498 0.000 1.334 53 G CA -0.911 44.068 45.100 -0.202 0.000 0.961 53 G HN 0.076 nan 8.290 nan 0.000 0.616 54 S N -0.163 115.290 115.700 -0.411 0.000 2.525 54 S HA 0.569 5.039 4.470 -0.000 0.000 0.285 54 S C -0.367 173.925 174.600 -0.513 0.000 1.283 54 S CA 0.146 58.158 58.200 -0.312 0.000 1.072 54 S CB -0.257 62.845 63.200 -0.164 0.000 0.867 54 S HN 0.609 nan 8.310 nan 0.000 0.492 55 Y N 1.551 121.900 120.300 0.082 0.000 2.477 55 Y HA 0.475 5.025 4.550 0.000 0.000 0.347 55 Y C 1.214 177.239 175.900 0.208 0.000 0.981 55 Y CA -0.587 57.589 58.100 0.126 0.000 1.033 55 Y CB 1.775 40.290 38.460 0.091 0.000 1.245 55 Y HN 0.833 nan 8.280 nan 0.000 0.455 56 G N 1.462 110.514 108.800 0.419 0.000 2.467 56 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.302 56 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.302 56 G C 1.132 176.080 174.900 0.081 0.000 0.930 56 G CA 1.212 46.457 45.100 0.241 0.000 1.008 56 G HN 0.892 nan 8.290 nan 0.000 0.512 57 T N 0.271 114.870 114.554 0.074 0.000 2.469 57 T HA -0.208 4.142 4.350 -0.000 0.000 0.254 57 T C 1.832 176.530 174.700 -0.004 0.000 1.214 57 T CA 1.985 64.101 62.100 0.027 0.000 1.202 57 T CB -0.147 68.727 68.868 0.009 0.000 0.864 57 T HN 0.790 nan 8.240 nan 0.000 0.408 58 R N 0.629 121.124 120.500 -0.009 0.000 2.705 58 R HA 0.178 4.518 4.340 -0.000 0.000 0.264 58 R C 1.961 178.233 176.300 -0.046 0.000 0.988 58 R CA 0.220 56.307 56.100 -0.021 0.000 1.103 58 R CB -0.300 29.991 30.300 -0.014 0.000 0.950 58 R HN 0.545 nan 8.270 nan 0.000 0.427 59 G N 1.649 110.423 108.800 -0.043 0.000 2.574 59 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 59 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 59 G C 1.375 176.220 174.900 -0.091 0.000 1.173 59 G CA 1.738 46.802 45.100 -0.059 0.000 0.772 59 G HN 0.596 nan 8.290 nan 0.000 0.585 60 V N -0.624 119.247 119.914 -0.072 0.000 2.352 60 V HA -0.029 4.091 4.120 -0.000 0.000 0.242 60 V C 1.867 177.875 176.094 -0.143 0.000 1.032 60 V CA 2.652 64.905 62.300 -0.079 0.000 1.108 60 V CB -1.430 30.362 31.823 -0.052 0.000 0.838 60 V HN 2.098 nan 8.190 nan 0.000 0.488 61 G N -1.579 107.075 108.800 -0.244 0.000 2.217 61 G HA2 0.221 4.181 3.960 -0.000 0.000 0.126 61 G HA3 0.221 4.181 3.960 -0.000 0.000 0.126 61 G C -0.910 173.659 174.900 -0.552 0.000 1.293 61 G CA -0.335 44.477 45.100 -0.480 0.000 1.219 61 G HN 1.209 nan 8.290 nan 0.000 0.477 62 Y N -0.281 119.998 120.300 -0.036 0.000 2.638 62 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 62 Y C 0.236 176.083 175.900 -0.089 0.000 1.084 62 Y CA -0.371 57.699 58.100 -0.049 0.000 1.068 62 Y CB 2.563 40.985 38.460 -0.064 0.000 1.294 62 Y HN 0.752 nan 8.280 nan 0.000 0.480 63 T N -1.700 112.887 114.554 0.054 0.000 2.864 63 T HA 0.330 4.680 4.350 -0.000 0.000 0.299 63 T C 0.500 175.110 174.700 -0.151 0.000 1.011 63 T CA -0.568 61.430 62.100 -0.169 0.000 0.975 63 T CB 0.816 69.525 68.868 -0.265 0.000 0.962 63 T HN 0.500 nan 8.240 nan 0.000 0.448 64 V N 4.790 124.615 119.914 -0.148 0.000 2.265 64 V HA -0.253 3.867 4.120 -0.000 0.000 0.260 64 V C -0.307 175.742 176.094 -0.074 0.000 1.084 64 V CA 2.700 64.948 62.300 -0.087 0.000 1.086 64 V CB -1.536 30.249 31.823 -0.063 0.000 0.704 64 V HN 0.687 nan 8.190 nan 0.000 0.457 65 P HA -0.135 nan 4.420 nan 0.000 0.215 65 P C 1.811 179.097 177.300 -0.024 0.000 1.157 65 P CA 1.852 64.934 63.100 -0.030 0.000 0.874 65 P CB -0.109 31.593 31.700 0.004 0.000 0.790 66 V N -0.890 119.007 119.914 -0.028 0.000 2.270 66 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 66 V C 2.395 178.474 176.094 -0.024 0.000 1.043 66 V CA 1.518 63.815 62.300 -0.005 0.000 1.014 66 V CB -1.347 30.490 31.823 0.024 0.000 0.645 66 V HN 0.031 nan 8.190 nan 0.000 0.447 67 L N 0.433 121.622 121.223 -0.056 0.000 2.017 67 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 67 L C 2.469 179.263 176.870 -0.126 0.000 1.073 67 L CA 2.178 56.931 54.840 -0.146 0.000 0.745 67 L CB -0.815 41.092 42.059 -0.253 0.000 0.894 67 L HN 0.256 nan 8.230 nan 0.000 0.432 68 K N -0.834 119.517 120.400 -0.081 0.000 2.074 68 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 68 K C 2.444 179.022 176.600 -0.037 0.000 1.048 68 K CA 1.811 58.068 56.287 -0.051 0.000 0.926 68 K CB -0.181 32.303 32.500 -0.027 0.000 0.713 68 K HN 0.284 nan 8.250 nan 0.000 0.444 69 R N 0.399 120.882 120.500 -0.028 0.000 2.066 69 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 69 R C 2.045 178.344 176.300 -0.001 0.000 1.131 69 R CA 1.405 57.500 56.100 -0.010 0.000 0.955 69 R CB -0.024 30.271 30.300 -0.009 0.000 0.851 69 R HN 0.197 nan 8.270 nan 0.000 0.432 70 E N 0.806 120.993 120.200 -0.021 0.000 2.070 70 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 70 E C 2.093 178.660 176.600 -0.056 0.000 1.004 70 E CA 1.209 57.602 56.400 -0.012 0.000 0.805 70 E CB -0.225 29.441 29.700 -0.057 0.000 0.744 70 E HN 0.393 nan 8.360 nan 0.000 0.451 71 L N 0.217 121.364 121.223 -0.126 0.000 2.093 71 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 71 L C 2.695 179.517 176.870 -0.081 0.000 1.085 71 L CA 0.976 55.728 54.840 -0.146 0.000 0.755 71 L CB -0.249 41.735 42.059 -0.125 0.000 0.904 71 L HN 0.044 nan 8.230 nan 0.000 0.435 72 R N -1.248 119.237 120.500 -0.025 0.000 2.120 72 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 72 R C 2.241 178.557 176.300 0.027 0.000 1.123 72 R CA 1.363 57.464 56.100 0.003 0.000 0.975 72 R CB -0.369 29.939 30.300 0.013 0.000 0.866 72 R HN 0.370 nan 8.270 nan 0.000 0.446 73 H N 0.764 119.804 119.070 -0.051 0.000 2.326 73 H HA 0.008 4.563 4.556 -0.000 0.000 0.301 73 H C 1.908 177.209 175.328 -0.045 0.000 1.081 73 H CA 1.681 57.709 56.048 -0.032 0.000 1.334 73 H CB -0.108 29.648 29.762 -0.009 0.000 1.385 73 H HN 0.030 nan 8.280 nan 0.000 0.504 74 I N 0.136 120.656 120.570 -0.083 0.000 2.091 74 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 74 I C 1.737 177.711 176.117 -0.238 0.000 1.061 74 I CA 1.393 62.536 61.300 -0.261 0.000 1.317 74 I CB -0.281 37.401 38.000 -0.531 0.000 1.031 74 I HN 0.238 nan 8.210 nan 0.000 0.401 75 L N 0.827 121.945 121.223 -0.175 0.000 2.675 75 L HA 0.070 4.410 4.340 -0.000 0.000 0.238 75 L C 1.538 178.419 176.870 0.019 0.000 1.155 75 L CA 0.528 55.318 54.840 -0.083 0.000 0.881 75 L CB -0.841 41.183 42.059 -0.058 0.000 1.008 75 L HN 0.591 nan 8.230 nan 0.000 0.443 76 G N 0.185 108.978 108.800 -0.011 0.000 2.168 76 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 76 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 76 G C 0.727 175.720 174.900 0.154 0.000 0.977 76 G CA 0.269 45.415 45.100 0.077 0.000 0.659 76 G HN 0.395 nan 8.290 nan 0.000 0.533 77 L N 0.734 122.007 121.223 0.084 0.000 2.675 77 L HA 0.071 4.411 4.340 -0.000 0.000 0.239 77 L C 2.266 179.112 176.870 -0.040 0.000 1.151 77 L CA 0.882 55.742 54.840 0.034 0.000 0.905 77 L CB -0.413 41.651 42.059 0.008 0.000 1.057 77 L HN 0.509 nan 8.230 nan 0.000 0.435 78 N N 0.254 118.931 118.700 -0.037 0.000 2.457 78 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 78 N C 0.968 176.413 175.510 -0.109 0.000 1.050 78 N CA 0.255 53.288 53.050 -0.028 0.000 0.906 78 N CB 0.040 38.577 38.487 0.083 0.000 0.968 78 N HN 0.297 nan 8.380 nan 0.000 0.445 79 R N 0.113 120.476 120.500 -0.229 0.000 2.705 79 R HA 0.369 4.709 4.340 -0.000 0.000 0.246 79 R C -0.694 175.387 176.300 -0.365 0.000 1.142 79 R CA -0.709 55.189 56.100 -0.337 0.000 1.114 79 R CB 0.428 30.397 30.300 -0.551 0.000 1.256 79 R HN 0.020 nan 8.270 nan 0.000 0.536 80 K N 1.123 121.325 120.400 -0.330 0.000 2.414 80 K HA 0.197 4.517 4.320 -0.000 0.000 0.251 80 K C -1.185 175.315 176.600 -0.166 0.000 1.037 80 K CA -0.542 55.621 56.287 -0.207 0.000 0.980 80 K CB 0.408 32.844 32.500 -0.105 0.000 1.280 80 K HN 0.393 nan 8.250 nan 0.000 0.451 81 W N 1.755 122.982 121.300 -0.121 0.000 2.181 81 W HA 0.231 4.891 4.660 -0.000 0.000 0.335 81 W C 1.095 177.645 176.519 0.052 0.000 1.310 81 W CA -0.141 57.204 57.345 -0.000 0.000 1.226 81 W CB 0.661 30.183 29.460 0.105 0.000 1.155 81 W HN 0.585 nan 8.180 nan 0.000 0.565 82 G N 3.294 112.258 108.800 0.274 0.000 2.322 82 G HA2 0.629 4.589 3.960 -0.000 0.000 0.309 82 G HA3 0.629 4.589 3.960 -0.000 0.000 0.309 82 G C -1.108 173.886 174.900 0.157 0.000 1.121 82 G CA -0.796 44.397 45.100 0.155 0.000 0.886 82 G HN 0.452 nan 8.290 nan 0.000 0.447 83 L N 1.282 122.553 121.223 0.080 0.000 2.334 83 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 83 L C 0.256 177.081 176.870 -0.075 0.000 1.020 83 L CA -0.981 53.874 54.840 0.025 0.000 0.812 83 L CB 2.061 44.118 42.059 -0.003 0.000 1.264 83 L HN 0.715 nan 8.230 nan 0.000 0.439 84 C N 1.259 120.537 119.300 -0.036 0.000 2.783 84 C HA 0.680 5.140 4.460 -0.000 0.000 0.312 84 C C -0.561 174.445 174.990 0.026 0.000 1.182 84 C CA -0.868 58.140 59.018 -0.017 0.000 1.432 84 C CB 0.694 28.563 27.740 0.215 0.000 1.933 84 C HN 0.711 nan 8.230 nan 0.000 0.473 85 I N 3.686 124.281 120.570 0.041 0.000 2.371 85 I HA 0.384 4.554 4.170 -0.000 0.000 0.282 85 I C 0.017 176.258 176.117 0.207 0.000 1.031 85 I CA -0.406 60.962 61.300 0.113 0.000 1.180 85 I CB 1.320 39.408 38.000 0.146 0.000 1.336 85 I HN 0.658 nan 8.210 nan 0.000 0.467 86 V N 7.363 127.363 119.914 0.143 0.000 2.348 86 V HA 0.910 5.030 4.120 -0.000 0.000 0.270 86 V C 0.378 176.510 176.094 0.063 0.000 1.037 86 V CA 0.691 63.070 62.300 0.133 0.000 0.872 86 V CB 0.293 32.093 31.823 -0.039 0.000 1.002 86 V HN 1.031 nan 8.190 nan 0.000 0.464 90 R N -0.468 120.024 120.500 -0.013 0.000 2.055 90 R HA 0.296 4.636 4.340 -0.000 0.000 0.226 90 R C 2.625 178.916 176.300 -0.015 0.000 1.135 90 R CA 1.010 57.104 56.100 -0.010 0.000 0.959 90 R CB -0.457 29.841 30.300 -0.004 0.000 0.854 90 R HN 0.305 nan 8.270 nan 0.000 0.431 91 L N 0.394 121.597 121.223 -0.033 0.000 2.017 91 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 91 L C 2.267 179.088 176.870 -0.082 0.000 1.073 91 L CA 1.711 56.513 54.840 -0.063 0.000 0.745 91 L CB -0.859 41.122 42.059 -0.130 0.000 0.894 91 L HN 0.344 nan 8.230 nan 0.000 0.432 92 G N -0.821 107.930 108.800 -0.082 0.000 2.586 92 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 92 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 92 G C 1.561 176.477 174.900 0.027 0.000 1.216 92 G CA 1.084 46.164 45.100 -0.032 0.000 0.786 92 G HN 0.451 nan 8.290 nan 0.000 0.583 93 S N 0.911 116.619 115.700 0.014 0.000 2.402 93 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 93 S C 2.657 177.277 174.600 0.033 0.000 1.030 93 S CA 1.440 59.646 58.200 0.010 0.000 1.003 93 S CB -0.342 62.852 63.200 -0.010 0.000 0.813 93 S HN 0.676 nan 8.310 nan 0.000 0.477 94 A N 1.018 123.859 122.820 0.035 0.000 1.855 94 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 94 A C 2.022 179.676 177.584 0.117 0.000 1.195 94 A CA 0.861 52.932 52.037 0.057 0.000 0.610 94 A CB -0.736 18.281 19.000 0.028 0.000 0.837 94 A HN 0.364 nan 8.150 nan 0.000 0.444 95 L N 0.149 121.431 121.223 0.099 0.000 2.013 95 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 95 L C 2.875 179.978 176.870 0.389 0.000 1.073 95 L CA 2.089 57.041 54.840 0.187 0.000 0.753 95 L CB -0.970 41.131 42.059 0.070 0.000 0.890 95 L HN 0.416 nan 8.230 nan 0.000 0.432 96 A N -1.546 121.445 122.820 0.285 0.000 2.139 96 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 96 A C 1.464 179.211 177.584 0.272 0.000 1.159 96 A CA 2.137 54.363 52.037 0.314 0.000 0.662 96 A CB -0.628 18.474 19.000 0.171 0.000 0.796 96 A HN 0.556 nan 8.150 nan 0.000 0.463 97 D N -3.244 117.312 120.400 0.259 0.000 2.469 97 D HA 0.185 4.825 4.640 -0.000 0.000 0.215 97 D C -0.194 176.277 176.300 0.285 0.000 1.154 97 D CA -0.383 53.744 54.000 0.212 0.000 0.832 97 D CB 0.088 40.952 40.800 0.107 0.000 1.008 97 D HN 0.398 nan 8.370 nan 0.000 0.506 98 Y N 2.947 123.392 120.300 0.243 0.000 2.620 98 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 98 Y C -1.148 174.850 175.900 0.164 0.000 1.186 98 Y CA -2.103 56.064 58.100 0.112 0.000 1.467 98 Y CB 0.691 39.090 38.460 -0.102 0.000 1.262 98 Y HN -0.001 nan 8.280 nan 0.000 0.550 99 P HA -0.081 nan 4.420 nan 0.000 0.212 99 P C 0.332 177.449 177.300 -0.305 0.000 1.180 99 P CA 1.569 64.502 63.100 -0.279 0.000 0.906 99 P CB -0.029 31.514 31.700 -0.262 0.000 0.782 100 G N -1.056 107.358 108.800 -0.644 0.000 3.064 100 G HA2 0.201 4.161 3.960 -0.000 0.000 0.286 100 G HA3 0.201 4.161 3.960 -0.000 0.000 0.286 100 G C 0.157 174.996 174.900 -0.102 0.000 0.834 100 G CA -0.432 44.491 45.100 -0.294 0.000 1.856 100 G HN 0.022 nan 8.290 nan 0.000 0.559 101 F N 1.415 121.392 119.950 0.044 0.000 2.416 101 F HA 0.290 4.817 4.527 -0.000 0.000 0.296 101 F C 1.791 177.740 175.800 0.249 0.000 1.099 101 F CA 1.459 59.575 58.000 0.194 0.000 1.427 101 F CB 0.456 39.580 39.000 0.206 0.000 1.079 101 F HN 0.623 nan 8.300 nan 0.000 0.536 102 G N 0.218 109.236 108.800 0.363 0.000 2.497 102 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 102 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 102 G C 0.261 175.298 174.900 0.228 0.000 1.288 102 G CA -0.198 45.082 45.100 0.300 0.000 0.899 102 G HN 0.295 nan 8.290 nan 0.000 0.608 103 E N -0.879 119.404 120.200 0.137 0.000 2.371 103 E HA 0.105 4.455 4.350 -0.000 0.000 0.194 103 E C 1.691 178.303 176.600 0.019 0.000 1.012 103 E CA 1.164 57.607 56.400 0.071 0.000 0.860 103 E CB 0.128 29.853 29.700 0.042 0.000 0.811 103 E HN 0.283 nan 8.360 nan 0.000 0.502 104 S N -0.205 115.471 115.700 -0.040 0.000 2.540 104 S HA 0.241 4.711 4.470 -0.000 0.000 0.218 104 S C -0.366 174.035 174.600 -0.332 0.000 0.977 104 S CA -0.312 57.752 58.200 -0.227 0.000 0.918 104 S CB 0.097 63.082 63.200 -0.358 0.000 0.806 104 S HN 0.123 nan 8.310 nan 0.000 0.496 105 F N 1.712 121.790 119.950 0.214 0.000 2.493 105 F HA 0.541 5.068 4.527 -0.000 0.000 0.329 105 F C 0.017 175.888 175.800 0.119 0.000 1.126 105 F CA -0.764 57.367 58.000 0.219 0.000 0.937 105 F CB 1.500 40.662 39.000 0.269 0.000 1.146 105 F HN -0.068 nan 8.300 nan 0.000 0.442 106 E N 4.302 124.634 120.200 0.221 0.000 2.275 106 E HA 0.455 4.805 4.350 -0.000 0.000 0.270 106 E C -1.586 174.985 176.600 -0.049 0.000 0.882 106 E CA -0.678 55.753 56.400 0.052 0.000 0.758 106 E CB 1.663 31.392 29.700 0.048 0.000 1.195 106 E HN 0.621 nan 8.360 nan 0.000 0.419 107 L N 4.374 125.487 121.223 -0.183 0.000 2.380 107 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 107 L C 0.947 177.681 176.870 -0.227 0.000 1.138 107 L CA 0.151 54.821 54.840 -0.283 0.000 0.832 107 L CB 0.552 42.404 42.059 -0.344 0.000 1.124 107 L HN 0.649 nan 8.230 nan 0.000 0.454 108 R N 1.529 121.847 120.500 -0.303 0.000 2.518 108 R HA 0.321 4.661 4.340 -0.000 0.000 0.419 108 R C -0.232 175.900 176.300 -0.280 0.000 0.902 108 R CA -0.309 55.673 56.100 -0.197 0.000 1.146 108 R CB 1.404 31.664 30.300 -0.066 0.000 1.652 108 R HN 0.790 nan 8.270 nan 0.000 0.555 109 G N 0.943 109.355 108.800 -0.647 0.000 2.289 109 G HA2 0.338 4.298 3.960 -0.000 0.000 0.315 109 G HA3 0.338 4.298 3.960 -0.000 0.000 0.315 109 G C -1.385 172.997 174.900 -0.863 0.000 1.587 109 G CA -0.708 43.996 45.100 -0.661 0.000 0.949 109 G HN 0.025 nan 8.290 nan 0.000 0.626 110 F N 2.321 122.043 119.950 -0.380 0.000 2.382 110 F HA 0.676 5.203 4.527 0.000 0.000 0.361 110 F C -0.052 175.559 175.800 -0.316 0.000 1.109 110 F CA -1.245 56.652 58.000 -0.172 0.000 1.031 110 F CB 0.973 39.908 39.000 -0.108 0.000 1.234 110 F HN 0.288 nan 8.300 nan 0.000 0.445 111 F N 1.054 121.051 119.950 0.079 0.000 2.403 111 F HA 0.685 5.212 4.527 0.000 0.000 0.326 111 F C 0.046 175.846 175.800 -0.001 0.000 1.099 111 F CA -0.942 57.074 58.000 0.027 0.000 1.036 111 F CB 0.956 39.946 39.000 -0.016 0.000 1.336 111 F HN 0.377 nan 8.300 nan 0.000 0.497 112 D N -1.970 118.505 120.400 0.126 0.000 2.954 112 D HA 0.209 4.849 4.640 -0.000 0.000 0.260 112 D C -0.117 176.100 176.300 -0.138 0.000 1.072 112 D CA -0.280 53.723 54.000 0.005 0.000 0.735 112 D CB 0.832 41.645 40.800 0.021 0.000 1.934 112 D HN 0.306 nan 8.370 nan 0.000 0.458 113 V N -0.448 119.374 119.914 -0.154 0.000 2.685 113 V HA 0.274 4.394 4.120 -0.000 0.000 0.244 113 V C 0.789 176.864 176.094 -0.032 0.000 1.054 113 V CA 1.063 63.233 62.300 -0.217 0.000 1.076 113 V CB -0.480 31.265 31.823 -0.130 0.000 0.725 113 V HN 0.619 nan 8.190 nan 0.000 0.467 114 D N 2.172 122.567 120.400 -0.007 0.000 2.434 114 D HA 0.125 4.765 4.640 -0.000 0.000 0.252 114 D C -1.540 174.783 176.300 0.038 0.000 1.185 114 D CA -1.518 52.495 54.000 0.022 0.000 0.886 114 D CB 1.430 42.237 40.800 0.012 0.000 1.148 114 D HN 0.151 nan 8.370 nan 0.000 0.483 115 P HA -0.092 nan 4.420 nan 0.000 0.222 115 P C 0.812 178.132 177.300 0.033 0.000 1.147 115 P CA 0.766 63.900 63.100 0.057 0.000 0.790 115 P CB 0.248 31.981 31.700 0.055 0.000 0.780 116 E N -0.282 119.932 120.200 0.023 0.000 2.153 116 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 116 E C 1.647 178.251 176.600 0.007 0.000 0.988 116 E CA 1.405 57.812 56.400 0.013 0.000 0.811 116 E CB -0.163 29.542 29.700 0.009 0.000 0.746 116 E HN 0.281 nan 8.360 nan 0.000 0.466 117 K N -0.663 119.741 120.400 0.008 0.000 2.161 117 K HA 0.153 4.473 4.320 -0.000 0.000 0.205 117 K C 0.270 176.871 176.600 0.001 0.000 1.035 117 K CA 0.177 56.463 56.287 -0.002 0.000 0.970 117 K CB 0.116 32.613 32.500 -0.004 0.000 0.866 117 K HN -0.172 nan 8.250 nan 0.000 0.461 118 V N 2.325 122.248 119.914 0.016 0.000 2.864 118 V HA -0.139 3.981 4.120 -0.000 0.000 0.275 118 V C 1.103 177.209 176.094 0.020 0.000 0.972 118 V CA 1.667 63.984 62.300 0.028 0.000 1.176 118 V CB -0.983 30.883 31.823 0.071 0.000 0.838 118 V HN 0.854 nan 8.190 nan 0.000 0.454 119 G N 4.142 112.942 108.800 0.001 0.000 2.227 119 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.168 119 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.168 119 G C 0.069 174.957 174.900 -0.021 0.000 1.006 119 G CA -0.167 44.930 45.100 -0.005 0.000 0.684 119 G HN 0.888 nan 8.290 nan 0.000 0.489 120 R N 0.303 120.783 120.500 -0.033 0.000 2.428 120 R HA 0.670 5.010 4.340 -0.000 0.000 0.294 120 R C -2.896 173.358 176.300 -0.077 0.000 1.000 120 R CA -1.818 54.253 56.100 -0.047 0.000 0.960 120 R CB 0.982 31.253 30.300 -0.047 0.000 1.076 120 R HN 0.007 nan 8.270 nan 0.000 0.475 121 P HA -0.026 nan 4.420 nan 0.000 0.266 121 P C -1.021 176.180 177.300 -0.166 0.000 1.195 121 P CA -0.127 62.912 63.100 -0.102 0.000 0.768 121 P CB 0.763 32.419 31.700 -0.072 0.000 0.838 122 V N 3.666 123.430 119.914 -0.250 0.000 2.686 122 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 122 V C 0.511 176.394 176.094 -0.352 0.000 1.065 122 V CA -0.946 61.108 62.300 -0.411 0.000 0.894 122 V CB 1.878 33.179 31.823 -0.869 0.000 1.004 122 V HN 0.441 nan 8.190 nan 0.000 0.424 123 R N 3.223 123.577 120.500 -0.243 0.000 4.314 123 R HA 0.156 4.496 4.340 -0.000 0.000 0.237 123 R C 0.705 176.956 176.300 -0.082 0.000 0.670 123 R CA 1.318 57.346 56.100 -0.121 0.000 0.943 123 R CB -0.950 29.314 30.300 -0.060 0.000 0.942 123 R HN 1.419 nan 8.270 nan 0.000 0.334 124 G N 1.278 110.047 108.800 -0.052 0.000 2.943 124 G HA2 0.202 4.162 3.960 -0.000 0.000 0.250 124 G HA3 0.202 4.162 3.960 -0.000 0.000 0.250 124 G C 0.181 175.146 174.900 0.109 0.000 0.996 124 G CA -0.455 44.672 45.100 0.046 0.000 1.248 124 G HN 1.153 nan 8.290 nan 0.000 0.589 125 G N -1.564 107.264 108.800 0.047 0.000 2.428 125 G HA2 0.512 4.472 3.960 -0.000 0.000 0.202 125 G HA3 0.512 4.472 3.960 -0.000 0.000 0.202 125 G C 0.111 174.998 174.900 -0.023 0.000 1.247 125 G CA 0.696 45.852 45.100 0.093 0.000 1.020 125 G HN 2.555 nan 8.290 nan 0.000 0.529 126 V N -2.745 117.179 119.914 0.017 0.000 3.120 126 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 126 V C 0.513 176.601 176.094 -0.010 0.000 1.238 126 V CA -1.176 61.091 62.300 -0.055 0.000 1.008 126 V CB 1.398 33.199 31.823 -0.036 0.000 1.064 126 V HN 1.231 nan 8.190 nan 0.000 0.434 127 I N 2.454 122.993 120.570 -0.052 0.000 2.938 127 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 127 I C 0.460 176.550 176.117 -0.046 0.000 1.182 127 I CA 0.415 61.701 61.300 -0.023 0.000 1.388 127 I CB 0.793 38.779 38.000 -0.023 0.000 1.390 127 I HN 1.093 nan 8.210 nan 0.000 0.600 128 E N 3.083 123.233 120.200 -0.083 0.000 2.388 128 E HA 0.269 4.619 4.350 -0.000 0.000 0.280 128 E C -0.962 175.674 176.600 0.060 0.000 1.019 128 E CA -0.876 55.503 56.400 -0.034 0.000 0.806 128 E CB 1.209 30.852 29.700 -0.095 0.000 1.246 128 E HN 0.527 nan 8.360 nan 0.000 0.443 129 H N 1.021 120.133 119.070 0.070 0.000 2.830 129 H HA 0.029 4.585 4.556 -0.000 0.000 0.382 129 H C 0.921 176.401 175.328 0.255 0.000 1.423 129 H CA 1.362 57.486 56.048 0.127 0.000 1.464 129 H CB 1.425 31.238 29.762 0.084 0.000 1.495 129 H HN 0.479 nan 8.280 nan 0.000 0.617 130 V N -0.421 119.580 119.914 0.145 0.000 3.342 130 V HA 0.134 4.254 4.120 -0.000 0.000 0.322 130 V C 0.479 176.754 176.094 0.301 0.000 1.370 130 V CA 0.230 62.672 62.300 0.237 0.000 1.170 130 V CB 0.204 32.023 31.823 -0.006 0.000 1.101 130 V HN 0.454 nan 8.190 nan 0.000 0.442 131 D N 0.985 121.674 120.400 0.482 0.000 2.350 131 D HA 0.175 4.815 4.640 -0.000 0.000 0.213 131 D C 1.229 177.615 176.300 0.143 0.000 1.031 131 D CA 0.631 54.765 54.000 0.224 0.000 0.861 131 D CB 0.620 41.459 40.800 0.066 0.000 0.926 131 D HN 0.530 nan 8.370 nan 0.000 0.520 132 L N -0.353 120.986 121.223 0.195 0.000 2.693 132 L HA 0.185 4.525 4.340 -0.000 0.000 0.235 132 L C 1.697 178.664 176.870 0.161 0.000 1.127 132 L CA 0.064 55.001 54.840 0.160 0.000 0.914 132 L CB -0.522 41.644 42.059 0.179 0.000 1.193 132 L HN -0.097 nan 8.230 nan 0.000 0.502 133 L N 1.240 122.532 121.223 0.115 0.000 2.043 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 133 L C -0.299 176.569 176.870 -0.003 0.000 1.075 133 L CA 2.238 57.064 54.840 -0.024 0.000 0.752 133 L CB -1.208 40.748 42.059 -0.173 0.000 0.891 133 L HN 0.214 nan 8.230 nan 0.000 0.432 134 P HA -0.171 nan 4.420 nan 0.000 0.218 134 P C 0.262 177.578 177.300 0.025 0.000 1.148 134 P CA 1.178 64.286 63.100 0.012 0.000 0.822 134 P CB -0.047 31.662 31.700 0.015 0.000 0.784 135 Q N -2.170 117.657 119.800 0.045 0.000 2.182 135 Q HA 0.276 4.616 4.340 -0.000 0.000 0.305 135 Q C 0.637 176.676 176.000 0.065 0.000 0.880 135 Q CA -0.161 55.669 55.803 0.046 0.000 1.131 135 Q CB 0.597 29.358 28.738 0.039 0.000 1.237 135 Q HN 0.158 nan 8.270 nan 0.000 0.447 136 R N -0.536 120.014 120.500 0.085 0.000 2.576 136 R HA 0.256 4.596 4.340 -0.000 0.000 0.237 136 R C 1.481 177.845 176.300 0.107 0.000 0.917 136 R CA 0.298 56.473 56.100 0.124 0.000 1.002 136 R CB 0.566 31.011 30.300 0.242 0.000 1.428 136 R HN 0.080 nan 8.270 nan 0.000 0.603 137 V N 1.687 121.639 119.914 0.064 0.000 2.326 137 V HA 0.004 4.124 4.120 -0.000 0.000 0.238 137 V C -1.163 174.953 176.094 0.036 0.000 1.038 137 V CA 0.975 63.298 62.300 0.038 0.000 1.032 137 V CB -0.766 31.051 31.823 -0.011 0.000 0.675 137 V HN 0.043 nan 8.190 nan 0.000 0.467 138 P HA -0.294 nan 4.420 nan 0.000 0.216 138 P C 1.553 178.868 177.300 0.024 0.000 1.062 138 P CA 2.600 65.715 63.100 0.024 0.000 0.995 138 P CB -0.418 31.294 31.700 0.019 0.000 0.762 139 G N -0.890 107.923 108.800 0.022 0.000 2.394 139 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 139 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 139 G C 1.313 176.223 174.900 0.017 0.000 1.165 139 G CA 0.788 45.897 45.100 0.014 0.000 0.784 139 G HN 0.346 nan 8.290 nan 0.000 0.535 140 R N -0.677 119.841 120.500 0.029 0.000 2.308 140 R HA 0.397 4.737 4.340 -0.000 0.000 0.202 140 R C 0.156 176.488 176.300 0.053 0.000 0.898 140 R CA -0.001 56.119 56.100 0.033 0.000 1.046 140 R CB 0.335 30.652 30.300 0.029 0.000 1.026 140 R HN 0.279 nan 8.270 nan 0.000 0.512 141 I N 1.549 122.158 120.570 0.065 0.000 2.466 141 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 141 I C -0.198 175.979 176.117 0.100 0.000 1.026 141 I CA -0.507 60.842 61.300 0.082 0.000 1.078 141 I CB 2.522 40.563 38.000 0.069 0.000 1.249 141 I HN -0.084 nan 8.210 nan 0.000 0.429 142 E N 4.401 124.700 120.200 0.166 0.000 2.306 142 E HA 0.366 4.716 4.350 -0.000 0.000 0.201 142 E C -0.116 176.567 176.600 0.138 0.000 0.874 142 E CA 0.390 56.916 56.400 0.210 0.000 0.972 142 E CB 0.770 30.743 29.700 0.455 0.000 0.957 142 E HN 0.422 nan 8.360 nan 0.000 0.492 143 I N 1.228 121.876 120.570 0.130 0.000 2.377 143 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 143 I C -0.757 175.374 176.117 0.023 0.000 0.987 143 I CA -1.047 60.273 61.300 0.035 0.000 1.185 143 I CB 1.714 39.714 38.000 -0.000 0.000 1.341 143 I HN -0.031 nan 8.210 nan 0.000 0.455 144 A N 7.213 130.029 122.820 -0.007 0.000 2.304 144 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 144 A C -0.950 176.651 177.584 0.028 0.000 1.187 144 A CA -0.517 51.516 52.037 -0.006 0.000 0.810 144 A CB 0.758 19.728 19.000 -0.050 0.000 1.183 144 A HN 0.536 nan 8.150 nan 0.000 0.487 145 L N 2.648 123.915 121.223 0.073 0.000 2.278 145 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 145 L C -0.185 176.758 176.870 0.121 0.000 1.072 145 L CA -0.036 54.904 54.840 0.165 0.000 0.819 145 L CB 0.960 43.136 42.059 0.195 0.000 1.176 145 L HN 0.648 nan 8.230 nan 0.000 0.435 146 L N 4.669 125.998 121.223 0.178 0.000 2.315 146 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 146 L C 0.454 177.390 176.870 0.110 0.000 1.088 146 L CA 0.202 55.106 54.840 0.106 0.000 0.899 146 L CB 0.351 42.451 42.059 0.068 0.000 1.277 146 L HN 0.719 nan 8.230 nan 0.000 0.431 147 T N 1.160 115.696 114.554 -0.030 0.000 3.377 147 T HA 0.460 4.810 4.350 -0.000 0.000 0.270 147 T C -0.065 174.606 174.700 -0.048 0.000 1.586 147 T CA -0.476 61.553 62.100 -0.117 0.000 1.487 147 T CB 0.069 68.741 68.868 -0.327 0.000 0.994 147 T HN 0.165 nan 8.240 nan 0.000 0.689 148 V N 2.296 122.205 119.914 -0.009 0.000 2.769 148 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 148 V C -2.170 173.924 176.094 0.000 0.000 1.058 148 V CA -2.455 59.843 62.300 -0.005 0.000 0.952 148 V CB 2.093 33.914 31.823 -0.003 0.000 1.019 148 V HN 0.454 nan 8.190 nan 0.000 0.445 149 P HA 0.086 nan 4.420 nan 0.000 0.266 149 P C 0.718 178.019 177.300 0.003 0.000 1.193 149 P CA -0.002 63.099 63.100 0.002 0.000 0.770 149 P CB 0.372 32.072 31.700 0.001 0.000 0.836 150 R N 3.661 124.164 120.500 0.004 0.000 2.133 150 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 150 R C 1.776 178.075 176.300 -0.001 0.000 1.137 150 R CA 2.399 58.500 56.100 0.002 0.000 0.947 150 R CB -0.810 29.491 30.300 0.002 0.000 0.865 150 R HN 0.641 nan 8.270 nan 0.000 0.437 151 E N 0.296 120.495 120.200 -0.000 0.000 2.058 151 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 151 E C 1.799 178.397 176.600 -0.002 0.000 0.997 151 E CA 1.574 57.974 56.400 -0.001 0.000 0.801 151 E CB -0.675 29.025 29.700 0.000 0.000 0.746 151 E HN 0.392 nan 8.360 nan 0.000 0.450 152 A N 1.878 124.697 122.820 -0.002 0.000 2.067 152 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 152 A C 2.485 180.065 177.584 -0.007 0.000 1.158 152 A CA 1.785 53.820 52.037 -0.004 0.000 0.661 152 A CB -0.619 18.379 19.000 -0.004 0.000 0.801 152 A HN 0.415 nan 8.150 nan 0.000 0.452 153 A N -0.197 122.620 122.820 -0.005 0.000 1.863 153 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 153 A C 2.099 179.675 177.584 -0.012 0.000 1.233 153 A CA 2.396 54.429 52.037 -0.007 0.000 0.655 153 A CB -0.806 18.192 19.000 -0.003 0.000 0.839 153 A HN 0.529 nan 8.150 nan 0.000 0.454 154 Q N -0.754 119.039 119.800 -0.012 0.000 2.443 154 Q HA -0.152 4.188 4.340 -0.000 0.000 0.213 154 Q C 1.715 177.706 176.000 -0.015 0.000 0.982 154 Q CA 2.176 57.970 55.803 -0.014 0.000 0.894 154 Q CB -0.157 28.573 28.738 -0.013 0.000 0.947 154 Q HN 0.623 nan 8.270 nan 0.000 0.480 155 K N -1.356 119.036 120.400 -0.013 0.000 2.276 155 K HA 0.260 4.580 4.320 -0.000 0.000 0.198 155 K C 1.562 178.151 176.600 -0.018 0.000 1.052 155 K CA 0.981 57.261 56.287 -0.012 0.000 0.984 155 K CB -0.257 32.239 32.500 -0.006 0.000 0.836 155 K HN 0.126 nan 8.250 nan 0.000 0.490 156 A N 0.381 123.187 122.820 -0.023 0.000 2.067 156 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 156 A C 2.181 179.737 177.584 -0.047 0.000 1.156 156 A CA 1.231 53.247 52.037 -0.036 0.000 0.683 156 A CB -0.603 18.377 19.000 -0.035 0.000 0.808 156 A HN 0.350 nan 8.150 nan 0.000 0.455 157 A N 0.492 123.291 122.820 -0.036 0.000 1.832 157 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 157 A C 1.737 179.297 177.584 -0.040 0.000 1.200 157 A CA 1.735 53.749 52.037 -0.038 0.000 0.610 157 A CB -0.677 18.305 19.000 -0.029 0.000 0.842 157 A HN 0.371 nan 8.150 nan 0.000 0.444 158 D N -0.551 119.831 120.400 -0.031 0.000 2.265 158 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 158 D C 1.702 177.983 176.300 -0.031 0.000 0.977 158 D CA 0.864 54.848 54.000 -0.027 0.000 0.871 158 D CB -0.217 40.572 40.800 -0.019 0.000 0.925 158 D HN 0.303 nan 8.370 nan 0.000 0.485 159 L N 0.275 121.475 121.223 -0.039 0.000 2.056 159 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 159 L C 2.154 178.984 176.870 -0.066 0.000 1.078 159 L CA 1.264 56.077 54.840 -0.045 0.000 0.749 159 L CB -0.481 41.548 42.059 -0.050 0.000 0.901 159 L HN -0.010 nan 8.230 nan 0.000 0.433 160 L N -1.943 119.229 121.223 -0.085 0.000 1.994 160 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 160 L C 2.442 179.274 176.870 -0.063 0.000 1.071 160 L CA 1.070 55.850 54.840 -0.100 0.000 0.745 160 L CB -0.868 41.127 42.059 -0.106 0.000 0.892 160 L HN 0.015 nan 8.230 nan 0.000 0.431 161 V N 0.262 120.148 119.914 -0.046 0.000 2.527 161 V HA -0.383 3.737 4.120 -0.000 0.000 0.255 161 V C 2.636 178.715 176.094 -0.025 0.000 1.081 161 V CA 1.935 64.217 62.300 -0.031 0.000 1.092 161 V CB -0.915 30.893 31.823 -0.025 0.000 0.673 161 V HN 0.533 nan 8.190 nan 0.000 0.470 162 A N -0.427 122.375 122.820 -0.029 0.000 1.898 162 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 162 A C 2.165 179.736 177.584 -0.022 0.000 1.183 162 A CA 1.237 53.261 52.037 -0.022 0.000 0.622 162 A CB -0.513 18.475 19.000 -0.020 0.000 0.824 162 A HN 0.603 nan 8.150 nan 0.000 0.444 163 A N -0.616 122.183 122.820 -0.036 0.000 2.265 163 A HA 0.428 4.748 4.320 -0.000 0.000 0.213 163 A C 1.354 178.924 177.584 -0.024 0.000 1.255 163 A CA 0.788 52.805 52.037 -0.033 0.000 0.862 163 A CB -1.539 17.422 19.000 -0.064 0.000 0.852 163 A HN 1.932 nan 8.150 nan 0.000 0.484 164 G N -0.447 108.342 108.800 -0.018 0.000 2.415 164 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.283 164 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.283 164 G C -0.278 174.621 174.900 -0.002 0.000 1.014 164 G CA 0.319 45.416 45.100 -0.005 0.000 1.323 164 G HN 0.725 nan 8.290 nan 0.000 0.502 165 I N 0.234 120.796 120.570 -0.013 0.000 2.385 165 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 165 I C 1.234 177.359 176.117 0.013 0.000 0.988 165 I CA -1.401 59.895 61.300 -0.007 0.000 1.265 165 I CB 1.139 39.116 38.000 -0.039 0.000 1.388 165 I HN 0.164 nan 8.210 nan 0.000 0.480 166 K N 4.343 124.770 120.400 0.045 0.000 2.005 166 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 166 K C 0.601 177.206 176.600 0.009 0.000 1.044 166 K CA 0.800 57.125 56.287 0.064 0.000 0.942 166 K CB -0.468 32.133 32.500 0.169 0.000 0.727 166 K HN 0.754 nan 8.250 nan 0.000 0.439 167 G N 0.205 108.990 108.800 -0.026 0.000 2.612 167 G HA2 0.633 4.593 3.960 -0.000 0.000 0.298 167 G HA3 0.633 4.593 3.960 -0.000 0.000 0.298 167 G C -1.193 173.662 174.900 -0.075 0.000 1.336 167 G CA -0.648 44.406 45.100 -0.078 0.000 0.953 167 G HN 0.021 nan 8.290 nan 0.000 0.482 168 I N 1.385 121.906 120.570 -0.081 0.000 2.410 168 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 168 I C -0.911 175.150 176.117 -0.094 0.000 1.009 168 I CA -0.752 60.506 61.300 -0.069 0.000 1.111 168 I CB 2.039 40.006 38.000 -0.055 0.000 1.262 168 I HN 0.217 nan 8.210 nan 0.000 0.443 169 L N 7.145 128.318 121.223 -0.083 0.000 2.282 169 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 169 L C -0.171 176.641 176.870 -0.097 0.000 1.075 169 L CA 0.050 54.800 54.840 -0.150 0.000 0.839 169 L CB 0.278 42.260 42.059 -0.130 0.000 1.219 169 L HN 0.575 nan 8.230 nan 0.000 0.434 170 N N 3.418 122.016 118.700 -0.170 0.000 2.437 170 N HA 0.233 4.973 4.740 -0.000 0.000 0.259 170 N C -0.035 175.384 175.510 -0.151 0.000 0.983 170 N CA -0.242 52.764 53.050 -0.073 0.000 0.937 170 N CB 0.538 38.985 38.487 -0.066 0.000 1.122 170 N HN 0.409 nan 8.380 nan 0.000 0.499 171 F N 1.777 121.643 119.950 -0.140 0.000 2.743 171 F HA 0.373 4.900 4.527 0.000 0.000 0.297 171 F C 1.424 177.151 175.800 -0.122 0.000 1.131 171 F CA -0.186 57.710 58.000 -0.174 0.000 1.426 171 F CB -0.242 38.646 39.000 -0.188 0.000 1.116 171 F HN 0.477 nan 8.300 nan 0.000 0.583 172 A N 2.007 124.880 122.820 0.088 0.000 2.363 172 A HA 0.327 4.647 4.320 -0.000 0.000 0.270 172 A C -1.648 175.935 177.584 -0.002 0.000 1.121 172 A CA -1.260 50.798 52.037 0.036 0.000 0.800 172 A CB -0.336 18.679 19.000 0.025 0.000 1.052 172 A HN -0.003 nan 8.150 nan 0.000 0.493 173 P HA 0.060 nan 4.420 nan 0.000 0.301 173 P C -0.377 176.912 177.300 -0.017 0.000 1.560 173 P CA 0.691 63.782 63.100 -0.015 0.000 0.784 173 P CB -0.356 31.341 31.700 -0.006 0.000 1.715 174 V N 0.059 119.961 119.914 -0.021 0.000 2.808 174 V HA 0.209 4.329 4.120 -0.000 0.000 0.308 174 V C -0.504 175.573 176.094 -0.029 0.000 1.099 174 V CA -1.007 61.281 62.300 -0.021 0.000 0.920 174 V CB 2.966 34.780 31.823 -0.014 0.000 1.014 174 V HN -0.278 nan 8.190 nan 0.000 0.425 175 V N 7.894 127.790 119.914 -0.030 0.000 2.397 175 V HA 0.185 4.305 4.120 -0.000 0.000 0.262 175 V C 0.501 176.577 176.094 -0.031 0.000 1.047 175 V CA -0.327 61.953 62.300 -0.034 0.000 1.003 175 V CB 0.467 32.271 31.823 -0.032 0.000 1.037 175 V HN 0.617 nan 8.190 nan 0.000 0.480 176 L N 4.908 126.111 121.223 -0.034 0.000 2.492 176 L HA 0.241 4.581 4.340 -0.000 0.000 0.280 176 L C 0.651 177.504 176.870 -0.029 0.000 1.240 176 L CA 0.605 55.427 54.840 -0.031 0.000 0.831 176 L CB -0.097 41.941 42.059 -0.036 0.000 1.100 176 L HN 0.585 nan 8.230 nan 0.000 0.505 177 E N 2.385 122.570 120.200 -0.025 0.000 2.186 177 E HA 0.499 4.849 4.350 -0.000 0.000 0.255 177 E C -0.719 175.867 176.600 -0.022 0.000 0.881 177 E CA -0.273 56.113 56.400 -0.022 0.000 0.752 177 E CB 2.136 31.825 29.700 -0.018 0.000 1.176 177 E HN 0.435 nan 8.360 nan 0.000 0.421 178 V N 0.053 119.953 119.914 -0.023 0.000 3.130 178 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 178 V C -2.524 173.558 176.094 -0.019 0.000 1.158 178 V CA -2.148 60.139 62.300 -0.022 0.000 1.029 178 V CB 1.624 33.432 31.823 -0.026 0.000 1.057 178 V HN 0.353 nan 8.190 nan 0.000 0.436 179 P HA 0.363 nan 4.420 nan 0.000 0.278 179 P C -0.106 177.187 177.300 -0.012 0.000 1.238 179 P CA -0.447 62.646 63.100 -0.012 0.000 0.794 179 P CB 1.233 32.928 31.700 -0.009 0.000 0.955 180 K N 1.003 121.397 120.400 -0.010 0.000 2.293 180 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 180 K C 1.385 177.982 176.600 -0.004 0.000 1.045 180 K CA 1.430 57.712 56.287 -0.009 0.000 0.933 180 K CB -0.623 31.873 32.500 -0.006 0.000 0.736 180 K HN 0.393 nan 8.250 nan 0.000 0.463 181 E N 0.744 120.943 120.200 -0.002 0.000 2.331 181 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 181 E C 0.607 177.210 176.600 0.005 0.000 1.008 181 E CA 0.712 57.114 56.400 0.004 0.000 0.843 181 E CB -0.422 29.280 29.700 0.004 0.000 0.761 181 E HN 0.265 nan 8.360 nan 0.000 0.507 182 V N -0.729 119.182 119.914 -0.005 0.000 2.925 182 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 182 V C -1.422 174.657 176.094 -0.025 0.000 1.104 182 V CA -0.732 61.562 62.300 -0.011 0.000 0.954 182 V CB 2.095 33.909 31.823 -0.015 0.000 1.022 182 V HN 0.062 nan 8.190 nan 0.000 0.427 183 A N 4.976 127.774 122.820 -0.037 0.000 2.306 183 A HA 0.853 5.173 4.320 -0.000 0.000 0.314 183 A C -0.819 176.721 177.584 -0.073 0.000 1.164 183 A CA -0.510 51.493 52.037 -0.056 0.000 0.822 183 A CB 1.446 20.404 19.000 -0.068 0.000 1.130 183 A HN 1.298 nan 8.150 nan 0.000 0.496 184 V N 1.788 121.655 119.914 -0.077 0.000 2.487 184 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 184 V C -0.532 175.495 176.094 -0.112 0.000 1.028 184 V CA -0.495 61.751 62.300 -0.090 0.000 0.860 184 V CB 1.504 33.283 31.823 -0.075 0.000 0.991 184 V HN 0.997 nan 8.190 nan 0.000 0.427 185 E N 4.025 124.139 120.200 -0.144 0.000 2.191 185 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 185 E C -0.891 175.573 176.600 -0.227 0.000 0.881 185 E CA -0.432 55.862 56.400 -0.176 0.000 0.757 185 E CB 1.106 30.688 29.700 -0.197 0.000 1.147 185 E HN 0.661 nan 8.360 nan 0.000 0.414 186 N N 3.371 121.940 118.700 -0.219 0.000 2.438 186 N HA 0.264 5.004 4.740 -0.000 0.000 0.282 186 N C -0.672 174.626 175.510 -0.353 0.000 1.037 186 N CA -0.424 52.468 53.050 -0.263 0.000 0.942 186 N CB 1.715 40.094 38.487 -0.181 0.000 1.136 186 N HN 0.223 nan 8.380 nan 0.000 0.481 187 V N 1.247 120.835 119.914 -0.543 0.000 2.743 187 V HA 0.197 4.317 4.120 -0.000 0.000 0.301 187 V C 0.277 176.101 176.094 -0.450 0.000 1.057 187 V CA -0.199 61.697 62.300 -0.674 0.000 1.006 187 V CB 1.448 32.441 31.823 -1.383 0.000 1.024 187 V HN 0.664 nan 8.190 nan 0.000 0.473 188 D N 1.438 121.629 120.400 -0.348 0.000 2.823 188 D HA 0.226 4.866 4.640 -0.000 0.000 0.255 188 D C 0.629 176.917 176.300 -0.021 0.000 1.257 188 D CA -0.434 53.467 54.000 -0.164 0.000 0.803 188 D CB -0.048 40.690 40.800 -0.104 0.000 1.384 188 D HN 0.374 nan 8.370 nan 0.000 0.541 189 F N 0.393 120.319 119.950 -0.040 0.000 2.257 189 F HA -0.183 4.344 4.527 -0.000 0.000 0.302 189 F C 1.758 177.545 175.800 -0.022 0.000 1.056 189 F CA 0.728 58.712 58.000 -0.025 0.000 1.353 189 F CB 0.307 39.311 39.000 0.007 0.000 1.064 189 F HN 0.329 nan 8.300 nan 0.000 0.520 190 L N -1.051 120.272 121.223 0.166 0.000 2.607 190 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 190 L C 2.362 179.263 176.870 0.053 0.000 1.123 190 L CA 0.140 55.034 54.840 0.090 0.000 0.890 190 L CB -0.654 41.446 42.059 0.067 0.000 1.103 190 L HN 0.043 nan 8.230 nan 0.000 0.468 191 A N 1.068 123.915 122.820 0.045 0.000 1.948 191 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 191 A C 2.279 179.877 177.584 0.023 0.000 1.177 191 A CA 1.930 53.977 52.037 0.017 0.000 0.636 191 A CB -0.919 18.081 19.000 -0.001 0.000 0.815 191 A HN 0.439 nan 8.150 nan 0.000 0.449 192 G N -0.759 108.062 108.800 0.036 0.000 2.625 192 G HA2 0.012 3.972 3.960 -0.000 0.000 0.214 192 G HA3 0.012 3.972 3.960 -0.000 0.000 0.214 192 G C 1.329 176.253 174.900 0.041 0.000 1.132 192 G CA 0.579 45.702 45.100 0.038 0.000 0.782 192 G HN 0.456 nan 8.290 nan 0.000 0.538 193 L N 0.414 121.658 121.223 0.036 0.000 2.187 193 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 193 L C 2.991 179.885 176.870 0.039 0.000 1.100 193 L CA 1.402 56.263 54.840 0.034 0.000 0.765 193 L CB -0.432 41.643 42.059 0.028 0.000 0.904 193 L HN 0.188 nan 8.230 nan 0.000 0.437 194 T N -1.474 113.101 114.554 0.035 0.000 2.896 194 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 194 T C 2.042 176.783 174.700 0.069 0.000 1.050 194 T CA 0.502 62.626 62.100 0.040 0.000 1.140 194 T CB -0.030 68.847 68.868 0.015 0.000 0.877 194 T HN 0.200 nan 8.240 nan 0.000 0.457 195 R N 0.630 121.170 120.500 0.067 0.000 2.081 195 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 195 R C 2.310 178.702 176.300 0.154 0.000 1.131 195 R CA 0.875 57.040 56.100 0.108 0.000 0.960 195 R CB -0.932 29.428 30.300 0.101 0.000 0.856 195 R HN 0.286 nan 8.270 nan 0.000 0.436 196 L N 0.742 122.029 121.223 0.107 0.000 2.005 196 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 196 L C 2.510 179.428 176.870 0.080 0.000 1.072 196 L CA 1.918 56.814 54.840 0.094 0.000 0.744 196 L CB -1.005 41.090 42.059 0.060 0.000 0.895 196 L HN 0.085 nan 8.230 nan 0.000 0.433 197 S N -1.074 114.666 115.700 0.066 0.000 2.368 197 S HA -0.329 4.141 4.470 -0.000 0.000 0.226 197 S C 2.145 176.763 174.600 0.029 0.000 1.044 197 S CA 2.011 60.236 58.200 0.042 0.000 1.062 197 S CB -0.793 62.434 63.200 0.045 0.000 0.931 197 S HN 0.482 nan 8.310 nan 0.000 0.440 198 F N 2.092 122.000 119.950 -0.070 0.000 2.216 198 F HA 0.061 4.588 4.527 0.000 0.000 0.300 198 F C 2.279 178.002 175.800 -0.128 0.000 1.085 198 F CA 1.164 59.075 58.000 -0.148 0.000 1.326 198 F CB -0.733 38.119 39.000 -0.247 0.000 1.027 198 F HN 0.299 nan 8.300 nan 0.000 0.497 199 A N 0.275 123.114 122.820 0.032 0.000 2.014 199 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 199 A C 2.208 179.788 177.584 -0.006 0.000 1.163 199 A CA 1.568 53.667 52.037 0.103 0.000 0.652 199 A CB -1.028 18.117 19.000 0.242 0.000 0.808 199 A HN 0.486 nan 8.150 nan 0.000 0.449 200 I N -0.486 120.059 120.570 -0.041 0.000 2.439 200 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 200 I C 1.752 177.809 176.117 -0.100 0.000 1.139 200 I CA 0.821 62.094 61.300 -0.044 0.000 1.438 200 I CB -0.203 37.781 38.000 -0.027 0.000 1.085 200 I HN 0.236 nan 8.210 nan 0.000 0.427 201 L N 0.198 121.302 121.223 -0.199 0.000 2.558 201 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 201 L C 0.219 176.914 176.870 -0.292 0.000 1.128 201 L CA 0.472 55.171 54.840 -0.236 0.000 0.868 201 L CB -0.331 41.564 42.059 -0.274 0.000 1.006 201 L HN 0.255 nan 8.230 nan 0.000 0.454 202 N N 0.075 118.579 118.700 -0.327 0.000 2.841 202 N HA 0.196 4.936 4.740 -0.000 0.000 0.257 202 N C -2.135 173.389 175.510 0.024 0.000 1.396 202 N CA -0.992 51.926 53.050 -0.221 0.000 0.823 202 N CB 1.651 39.836 38.487 -0.503 0.000 1.162 202 N HN -0.121 nan 8.380 nan 0.000 0.503 203 P HA -0.218 nan 4.420 nan 0.000 0.210 203 P C 1.745 179.101 177.300 0.093 0.000 1.189 203 P CA 1.629 64.759 63.100 0.051 0.000 0.920 203 P CB 0.257 31.970 31.700 0.021 0.000 0.782 204 K N -0.324 120.125 120.400 0.082 0.000 2.117 204 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 204 K C 2.127 178.818 176.600 0.151 0.000 1.053 204 K CA 2.085 58.429 56.287 0.095 0.000 0.935 204 K CB -2.001 30.552 32.500 0.089 0.000 0.719 204 K HN 0.290 nan 8.250 nan 0.000 0.460 205 W N 2.043 123.344 121.300 0.001 0.000 2.376 205 W HA -0.008 4.652 4.660 -0.000 0.000 0.324 205 W C 1.611 178.157 176.519 0.044 0.000 1.191 205 W CA 1.637 59.008 57.345 0.043 0.000 1.282 205 W CB -0.339 29.165 29.460 0.073 0.000 1.185 205 W HN 0.223 nan 8.180 nan 0.000 0.458 206 R N 0.000 120.754 120.500 0.424 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 56.231 56.100 0.218 0.000 0.921 206 R CB 0.000 30.421 30.300 0.201 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535