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 3exs_1_B DATA FIRST_RESID 4 DATA SEQUENCE QLPNLQVALD HSNLKGAITA AVSVGNEVDV IEAGTVCLLQ VGSELVEVLR DATA SEQUENCE SLFPDKIIVA DTKCADAGGT VAKNNAVRGA DWMTCICSAT IPTMKAARKA DATA SEQUENCE IEDINPDKGE IQVELYGDWT YDQAQQWLDA GISQAIYHQS RXXXXXXXTW DATA SEQUENCE GEKDLNKVKK LIEMGFRVSV TGGLSVDTLK LFEGVDVFTF IAGRGITEAK DATA SEQUENCE NPAGAARAFK DEIKRIWG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.022 176.000 0.036 0.000 1.003 4 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 4 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 5 L N 2.581 123.814 121.223 0.017 0.000 2.464 5 L HA 0.478 4.819 4.340 0.003 0.000 0.264 5 L C -2.070 174.711 176.870 -0.148 0.000 1.199 5 L CA -1.819 53.012 54.840 -0.016 0.000 0.818 5 L CB 0.872 42.947 42.059 0.027 0.000 1.102 5 L HN 0.220 nan 8.230 nan 0.000 0.473 6 P HA 0.054 nan 4.420 nan 0.000 0.267 6 P C -1.020 176.124 177.300 -0.261 0.000 1.209 6 P CA -0.011 62.843 63.100 -0.411 0.000 0.763 6 P CB 0.191 31.518 31.700 -0.622 0.000 0.816 7 N N 1.533 120.014 118.700 -0.365 0.000 2.441 7 N HA 0.142 4.884 4.740 0.003 0.000 0.251 7 N C -0.376 175.050 175.510 -0.140 0.000 1.242 7 N CA -0.378 52.513 53.050 -0.264 0.000 0.898 7 N CB 0.177 38.443 38.487 -0.368 0.000 1.100 7 N HN 0.327 nan 8.380 nan 0.000 0.443 8 L N 1.854 123.023 121.223 -0.091 0.000 2.272 8 L HA 0.278 4.619 4.340 0.003 0.000 0.289 8 L C -0.538 176.249 176.870 -0.138 0.000 1.032 8 L CA -0.127 54.663 54.840 -0.084 0.000 0.810 8 L CB 1.029 43.046 42.059 -0.070 0.000 1.205 8 L HN 0.527 nan 8.230 nan 0.000 0.422 9 Q N 3.754 123.469 119.800 -0.141 0.000 2.337 9 Q HA 0.599 4.941 4.340 0.003 0.000 0.266 9 Q C -1.833 174.076 176.000 -0.151 0.000 1.023 9 Q CA -0.731 54.996 55.803 -0.125 0.000 0.829 9 Q CB 2.288 30.989 28.738 -0.060 0.000 1.306 9 Q HN 0.629 nan 8.270 nan 0.000 0.449 10 V N 3.222 123.051 119.914 -0.142 0.000 2.398 10 V HA 0.812 4.934 4.120 0.003 0.000 0.286 10 V C -0.919 175.133 176.094 -0.069 0.000 1.026 10 V CA -0.329 61.897 62.300 -0.123 0.000 0.868 10 V CB 1.194 32.941 31.823 -0.127 0.000 0.982 10 V HN 0.896 nan 8.190 nan 0.000 0.443 11 A N 7.603 130.396 122.820 -0.045 0.000 2.276 11 A HA 0.737 5.058 4.320 0.003 0.000 0.300 11 A C -0.553 177.036 177.584 0.009 0.000 1.235 11 A CA -0.503 51.529 52.037 -0.010 0.000 0.867 11 A CB 0.263 19.262 19.000 -0.002 0.000 1.137 11 A HN 0.914 nan 8.150 nan 0.000 0.527 12 L N 3.120 124.373 121.223 0.050 0.000 2.272 12 L HA 0.335 4.676 4.340 0.003 0.000 0.284 12 L C -0.418 176.510 176.870 0.097 0.000 1.045 12 L CA -0.287 54.641 54.840 0.147 0.000 0.842 12 L CB 0.925 43.102 42.059 0.197 0.000 1.224 12 L HN 0.590 nan 8.230 nan 0.000 0.430 13 D N 0.700 121.061 120.400 -0.066 0.000 2.615 13 D HA 0.132 4.773 4.640 0.003 0.000 0.236 13 D C 0.239 176.476 176.300 -0.105 0.000 1.233 13 D CA -0.178 53.782 54.000 -0.067 0.000 0.829 13 D CB 0.187 40.947 40.800 -0.068 0.000 1.024 13 D HN 0.481 nan 8.370 nan 0.000 0.490 14 H N -0.431 118.645 119.070 0.010 0.000 2.607 14 H HA 0.185 4.743 4.556 0.002 0.000 0.367 14 H C 1.241 176.574 175.328 0.008 0.000 1.181 14 H CA 0.116 56.169 56.048 0.009 0.000 1.402 14 H CB 1.020 30.788 29.762 0.009 0.000 1.474 14 H HN -0.236 nan 8.280 nan 0.000 0.596 15 S N 0.566 116.343 115.700 0.128 0.000 2.575 15 S HA 0.020 4.492 4.470 0.003 0.000 0.215 15 S C -0.078 174.559 174.600 0.062 0.000 0.966 15 S CA -0.046 58.196 58.200 0.069 0.000 0.911 15 S CB -0.557 62.668 63.200 0.043 0.000 0.780 15 S HN 0.753 nan 8.310 nan 0.000 0.514 16 N N -0.549 118.198 118.700 0.078 0.000 2.494 16 N HA 0.320 5.062 4.740 0.003 0.000 0.270 16 N C 0.017 175.540 175.510 0.022 0.000 1.285 16 N CA -0.859 52.216 53.050 0.041 0.000 0.812 16 N CB 0.379 38.883 38.487 0.029 0.000 1.557 16 N HN -0.131 nan 8.380 nan 0.000 0.487 17 L N 0.827 122.053 121.223 0.005 0.000 2.046 17 L HA -0.062 4.279 4.340 0.003 0.000 0.208 17 L C 2.174 179.020 176.870 -0.040 0.000 1.077 17 L CA 1.924 56.758 54.840 -0.010 0.000 0.747 17 L CB -0.636 41.419 42.059 -0.007 0.000 0.896 17 L HN 0.860 nan 8.230 nan 0.000 0.432 18 K N -1.297 119.078 120.400 -0.042 0.000 2.097 18 K HA -0.070 4.252 4.320 0.003 0.000 0.206 18 K C 1.968 178.490 176.600 -0.129 0.000 1.049 18 K CA 1.460 57.709 56.287 -0.063 0.000 0.933 18 K CB -1.097 31.379 32.500 -0.039 0.000 0.717 18 K HN 0.350 nan 8.250 nan 0.000 0.442 19 G N 1.244 109.946 108.800 -0.164 0.000 2.421 19 G HA2 -0.225 3.736 3.960 0.003 0.000 0.216 19 G HA3 -0.225 3.736 3.960 0.003 0.000 0.216 19 G C 1.752 176.125 174.900 -0.878 0.000 1.171 19 G CA 1.041 45.900 45.100 -0.402 0.000 0.775 19 G HN 0.481 nan 8.290 nan 0.000 0.543 20 A N 0.482 122.988 122.820 -0.524 0.000 1.902 20 A HA 0.088 4.410 4.320 0.003 0.000 0.217 20 A C 2.407 179.881 177.584 -0.183 0.000 1.181 20 A CA 1.271 53.119 52.037 -0.314 0.000 0.623 20 A CB -0.308 18.678 19.000 -0.023 0.000 0.818 20 A HN 0.376 nan 8.150 nan 0.000 0.443 21 I N -0.653 119.841 120.570 -0.127 0.000 2.193 21 I HA -0.187 3.985 4.170 0.003 0.000 0.240 21 I C 2.602 178.694 176.117 -0.042 0.000 1.084 21 I CA 1.668 62.940 61.300 -0.047 0.000 1.365 21 I CB -0.599 37.381 38.000 -0.032 0.000 1.064 21 I HN 0.245 nan 8.210 nan 0.000 0.410 22 T N 0.931 115.436 114.554 -0.082 0.000 2.685 22 T HA -0.261 4.090 4.350 0.003 0.000 0.268 22 T C 1.963 176.633 174.700 -0.049 0.000 1.034 22 T CA 1.668 63.732 62.100 -0.060 0.000 1.149 22 T CB -0.422 68.401 68.868 -0.075 0.000 0.860 22 T HN 0.492 nan 8.240 nan 0.000 0.449 23 A N 1.120 123.874 122.820 -0.110 0.000 1.929 23 A HA 0.328 4.649 4.320 0.003 0.000 0.216 23 A C 2.637 180.224 177.584 0.005 0.000 1.176 23 A CA 1.546 53.562 52.037 -0.036 0.000 0.628 23 A CB -0.952 18.050 19.000 0.003 0.000 0.816 23 A HN 0.512 nan 8.150 nan 0.000 0.444 24 A N -0.613 122.214 122.820 0.012 0.000 1.930 24 A HA 0.051 4.372 4.320 0.003 0.000 0.217 24 A C 2.192 179.863 177.584 0.144 0.000 1.175 24 A CA 1.642 53.702 52.037 0.039 0.000 0.627 24 A CB -0.773 18.290 19.000 0.105 0.000 0.815 24 A HN 0.331 nan 8.150 nan 0.000 0.443 25 V N 0.916 120.935 119.914 0.175 0.000 2.358 25 V HA -0.216 3.905 4.120 0.003 0.000 0.246 25 V C 3.013 179.189 176.094 0.135 0.000 1.047 25 V CA 2.294 64.724 62.300 0.216 0.000 1.035 25 V CB -0.690 31.190 31.823 0.094 0.000 0.658 25 V HN 0.824 nan 8.190 nan 0.000 0.452 26 S N 0.829 116.568 115.700 0.066 0.000 2.399 26 S HA -0.126 4.346 4.470 0.003 0.000 0.231 26 S C 1.676 176.295 174.600 0.031 0.000 1.022 26 S CA 1.702 59.926 58.200 0.041 0.000 0.983 26 S CB -0.215 62.999 63.200 0.025 0.000 0.803 26 S HN 0.724 nan 8.310 nan 0.000 0.480 27 V N -2.256 117.664 119.914 0.010 0.000 3.432 27 V HA 0.593 4.714 4.120 0.003 0.000 0.298 27 V C 2.024 178.066 176.094 -0.087 0.000 1.464 27 V CA 0.288 62.569 62.300 -0.031 0.000 1.046 27 V CB -0.661 31.130 31.823 -0.054 0.000 0.887 27 V HN 0.357 nan 8.190 nan 0.000 0.441 28 G N 2.025 110.763 108.800 -0.103 0.000 2.529 28 G HA2 -0.309 3.653 3.960 0.003 0.000 0.219 28 G HA3 -0.309 3.653 3.960 0.003 0.000 0.219 28 G C 1.274 176.015 174.900 -0.264 0.000 1.177 28 G CA 1.525 46.367 45.100 -0.430 0.000 0.773 28 G HN 0.560 nan 8.290 nan 0.000 0.573 29 N N 0.706 119.408 118.700 0.004 0.000 2.459 29 N HA -0.038 4.704 4.740 0.003 0.000 0.181 29 N C 1.801 177.297 175.510 -0.023 0.000 1.046 29 N CA 0.719 53.786 53.050 0.027 0.000 0.904 29 N CB -0.021 38.515 38.487 0.081 0.000 0.964 29 N HN 0.333 nan 8.380 nan 0.000 0.444 30 E N 0.552 120.727 120.200 -0.043 0.000 2.371 30 E HA 0.007 4.358 4.350 0.003 0.000 0.194 30 E C 1.004 177.563 176.600 -0.068 0.000 1.012 30 E CA 0.081 56.458 56.400 -0.039 0.000 0.860 30 E CB 0.162 29.849 29.700 -0.022 0.000 0.811 30 E HN 0.268 nan 8.360 nan 0.000 0.502 31 V N -1.563 118.278 119.914 -0.122 0.000 3.096 31 V HA 0.356 4.478 4.120 0.003 0.000 0.319 31 V C 0.546 176.548 176.094 -0.154 0.000 1.103 31 V CA -0.724 61.488 62.300 -0.146 0.000 1.016 31 V CB 1.943 33.651 31.823 -0.192 0.000 1.090 31 V HN -0.240 nan 8.190 nan 0.000 0.449 32 D N 0.398 120.708 120.400 -0.150 0.000 2.379 32 D HA 0.197 4.838 4.640 0.003 0.000 0.218 32 D C 0.271 176.450 176.300 -0.202 0.000 1.006 32 D CA 0.970 54.878 54.000 -0.153 0.000 0.893 32 D CB 1.231 41.951 40.800 -0.133 0.000 1.019 32 D HN 0.424 nan 8.370 nan 0.000 0.503 33 V N 1.676 121.465 119.914 -0.208 0.000 2.656 33 V HA 0.416 4.538 4.120 0.003 0.000 0.307 33 V C -0.360 175.606 176.094 -0.214 0.000 1.051 33 V CA -0.760 61.400 62.300 -0.233 0.000 0.893 33 V CB 2.680 34.405 31.823 -0.164 0.000 0.999 33 V HN -0.106 nan 8.190 nan 0.000 0.426 34 I N 3.238 123.672 120.570 -0.225 0.000 2.406 34 I HA 0.484 4.656 4.170 0.003 0.000 0.290 34 I C -0.186 175.870 176.117 -0.103 0.000 0.999 34 I CA -0.243 60.945 61.300 -0.186 0.000 1.124 34 I CB 1.903 39.747 38.000 -0.260 0.000 1.289 34 I HN 0.703 nan 8.210 nan 0.000 0.441 35 E N 5.738 125.905 120.200 -0.055 0.000 2.155 35 E HA 0.608 4.959 4.350 0.003 0.000 0.264 35 E C -0.922 175.687 176.600 0.015 0.000 0.886 35 E CA -0.880 55.517 56.400 -0.004 0.000 0.752 35 E CB 1.525 31.237 29.700 0.020 0.000 1.133 35 E HN 0.713 nan 8.360 nan 0.000 0.414 36 A N 4.031 126.865 122.820 0.023 0.000 2.437 36 A HA 0.464 4.785 4.320 0.003 0.000 0.303 36 A C 0.519 178.127 177.584 0.041 0.000 1.324 36 A CA 0.122 52.181 52.037 0.037 0.000 0.983 36 A CB 0.293 19.311 19.000 0.031 0.000 1.142 36 A HN 0.653 nan 8.150 nan 0.000 0.541 37 G N 1.691 110.519 108.800 0.047 0.000 2.527 37 G HA2 0.364 4.326 3.960 0.003 0.000 0.248 37 G HA3 0.364 4.326 3.960 0.003 0.000 0.248 37 G C 0.922 175.841 174.900 0.032 0.000 1.231 37 G CA 0.336 45.461 45.100 0.041 0.000 0.838 37 G HN 0.617 nan 8.290 nan 0.000 0.570 38 T N 0.865 115.434 114.554 0.025 0.000 2.653 38 T HA -0.261 4.091 4.350 0.003 0.000 0.268 38 T C 2.602 177.304 174.700 0.003 0.000 1.035 38 T CA 1.868 63.971 62.100 0.006 0.000 1.154 38 T CB -0.398 68.462 68.868 -0.014 0.000 0.862 38 T HN 0.634 nan 8.240 nan 0.000 0.441 39 V N 0.159 120.076 119.914 0.005 0.000 2.515 39 V HA -0.141 3.981 4.120 0.003 0.000 0.250 39 V C 2.503 178.607 176.094 0.017 0.000 1.058 39 V CA 1.822 64.124 62.300 0.004 0.000 1.064 39 V CB -1.123 30.699 31.823 -0.002 0.000 0.675 39 V HN 0.691 nan 8.190 nan 0.000 0.461 40 C N -0.117 119.202 119.300 0.032 0.000 2.453 40 C HA 0.013 4.475 4.460 0.003 0.000 0.277 40 C C 2.556 177.565 174.990 0.031 0.000 1.262 40 C CA 1.353 60.399 59.018 0.047 0.000 1.718 40 C CB -1.271 26.513 27.740 0.073 0.000 2.031 40 C HN 0.666 nan 8.230 nan 0.000 0.480 41 L N 0.490 121.728 121.223 0.024 0.000 2.046 41 L HA -0.154 4.187 4.340 0.003 0.000 0.208 41 L C 2.459 179.334 176.870 0.009 0.000 1.077 41 L CA 1.475 56.324 54.840 0.016 0.000 0.747 41 L CB -0.627 41.440 42.059 0.013 0.000 0.896 41 L HN 0.371 nan 8.230 nan 0.000 0.432 42 L N -0.888 120.338 121.223 0.004 0.000 2.265 42 L HA -0.193 4.149 4.340 0.003 0.000 0.215 42 L C 2.681 179.553 176.870 0.003 0.000 1.117 42 L CA 0.749 55.589 54.840 -0.001 0.000 0.782 42 L CB -0.449 41.605 42.059 -0.008 0.000 0.914 42 L HN 0.360 nan 8.230 nan 0.000 0.441 43 Q N -0.575 119.231 119.800 0.010 0.000 2.165 43 Q HA -0.031 4.310 4.340 0.003 0.000 0.197 43 Q C 2.200 178.207 176.000 0.011 0.000 0.952 43 Q CA 1.757 57.567 55.803 0.012 0.000 0.848 43 Q CB 0.234 28.984 28.738 0.020 0.000 0.931 43 Q HN 0.564 nan 8.270 nan 0.000 0.470 44 V N -4.345 115.577 119.914 0.013 0.000 3.635 44 V HA 0.488 4.609 4.120 0.003 0.000 0.266 44 V C 0.933 177.032 176.094 0.008 0.000 1.316 44 V CA 0.665 62.972 62.300 0.011 0.000 1.060 44 V CB 0.100 31.931 31.823 0.013 0.000 0.820 44 V HN 0.310 nan 8.190 nan 0.000 0.447 45 G N 1.767 110.572 108.800 0.008 0.000 2.645 45 G HA2 -0.248 3.714 3.960 0.003 0.000 0.239 45 G HA3 -0.248 3.714 3.960 0.003 0.000 0.239 45 G C 0.628 175.533 174.900 0.008 0.000 1.331 45 G CA 0.707 45.811 45.100 0.006 0.000 0.890 45 G HN 1.636 nan 8.290 nan 0.000 0.572 46 S N -0.817 114.887 115.700 0.006 0.000 2.593 46 S HA 0.192 4.664 4.470 0.003 0.000 0.217 46 S C 1.565 176.169 174.600 0.006 0.000 0.966 46 S CA 1.259 59.464 58.200 0.007 0.000 0.914 46 S CB 0.592 63.796 63.200 0.007 0.000 0.776 46 S HN 0.823 nan 8.310 nan 0.000 0.523 47 E N 0.892 121.095 120.200 0.005 0.000 2.150 47 E HA -0.107 4.244 4.350 0.003 0.000 0.193 47 E C 1.898 178.501 176.600 0.004 0.000 0.985 47 E CA 0.892 57.293 56.400 0.002 0.000 0.814 47 E CB -0.223 29.477 29.700 -0.001 0.000 0.752 47 E HN 0.477 nan 8.360 nan 0.000 0.466 48 L N 0.697 121.924 121.223 0.008 0.000 2.051 48 L HA -0.224 4.117 4.340 0.003 0.000 0.214 48 L C 2.151 179.032 176.870 0.017 0.000 1.076 48 L CA 1.621 56.469 54.840 0.012 0.000 0.758 48 L CB -0.750 41.319 42.059 0.017 0.000 0.890 48 L HN 0.056 nan 8.230 nan 0.000 0.433 49 V N -0.275 119.649 119.914 0.015 0.000 2.287 49 V HA -0.332 3.789 4.120 0.003 0.000 0.248 49 V C 2.636 178.738 176.094 0.013 0.000 1.053 49 V CA 2.141 64.450 62.300 0.016 0.000 1.027 49 V CB -0.666 31.164 31.823 0.012 0.000 0.646 49 V HN 0.617 nan 8.190 nan 0.000 0.447 50 E N -0.235 119.969 120.200 0.007 0.000 2.077 50 E HA -0.179 4.172 4.350 0.003 0.000 0.193 50 E C 2.195 178.794 176.600 -0.002 0.000 0.989 50 E CA 1.462 57.862 56.400 0.001 0.000 0.800 50 E CB -0.012 29.686 29.700 -0.003 0.000 0.746 50 E HN 0.417 nan 8.360 nan 0.000 0.452 51 V N 1.350 121.264 119.914 -0.001 0.000 2.255 51 V HA -0.312 3.809 4.120 0.003 0.000 0.247 51 V C 2.466 178.562 176.094 0.004 0.000 1.051 51 V CA 1.774 64.069 62.300 -0.008 0.000 1.018 51 V CB -0.555 31.264 31.823 -0.005 0.000 0.641 51 V HN 0.362 nan 8.190 nan 0.000 0.445 52 L N -0.240 121.011 121.223 0.046 0.000 2.013 52 L HA -0.254 4.087 4.340 0.003 0.000 0.212 52 L C 2.773 179.719 176.870 0.128 0.000 1.073 52 L CA 2.074 56.991 54.840 0.128 0.000 0.753 52 L CB -0.695 41.431 42.059 0.111 0.000 0.890 52 L HN 0.315 nan 8.230 nan 0.000 0.432 53 R N 0.148 120.681 120.500 0.055 0.000 2.091 53 R HA -0.168 4.173 4.340 0.003 0.000 0.238 53 R C 2.454 178.755 176.300 0.002 0.000 1.136 53 R CA 2.128 58.248 56.100 0.033 0.000 0.959 53 R CB -0.955 29.349 30.300 0.006 0.000 0.856 53 R HN 0.224 nan 8.270 nan 0.000 0.437 54 S N -0.693 114.989 115.700 -0.029 0.000 2.402 54 S HA 0.010 4.481 4.470 0.003 0.000 0.229 54 S C 1.784 176.297 174.600 -0.145 0.000 1.021 54 S CA 1.064 59.223 58.200 -0.068 0.000 0.974 54 S CB -0.141 63.022 63.200 -0.061 0.000 0.800 54 S HN 0.415 nan 8.310 nan 0.000 0.484 55 L N -0.619 120.469 121.223 -0.226 0.000 2.270 55 L HA 0.230 4.572 4.340 0.003 0.000 0.210 55 L C -0.157 176.204 176.870 -0.848 0.000 1.104 55 L CA 0.569 55.070 54.840 -0.565 0.000 0.804 55 L CB 0.049 41.672 42.059 -0.727 0.000 0.937 55 L HN 0.268 nan 8.230 nan 0.000 0.450 56 F N -1.279 118.645 119.950 -0.043 0.000 2.622 56 F HA 0.325 4.854 4.527 0.002 0.000 0.338 56 F C -1.845 173.922 175.800 -0.055 0.000 1.334 56 F CA -2.015 55.955 58.000 -0.050 0.000 1.179 56 F CB 0.290 39.255 39.000 -0.058 0.000 1.471 56 F HN -0.203 nan 8.300 nan 0.000 0.576 57 P HA -0.153 nan 4.420 nan 0.000 0.221 57 P C 0.954 178.267 177.300 0.022 0.000 1.145 57 P CA 1.494 64.604 63.100 0.018 0.000 0.795 57 P CB 0.259 31.954 31.700 -0.008 0.000 0.775 58 D N -1.822 118.605 120.400 0.044 0.000 2.269 58 D HA -0.009 4.632 4.640 0.003 0.000 0.220 58 D C 0.659 176.949 176.300 -0.017 0.000 0.962 58 D CA 0.656 54.665 54.000 0.015 0.000 0.884 58 D CB -1.044 39.772 40.800 0.027 0.000 1.023 58 D HN -0.113 nan 8.370 nan 0.000 0.484 59 K N 0.832 121.230 120.400 -0.003 0.000 2.561 59 K HA 0.114 4.436 4.320 0.003 0.000 0.280 59 K C 0.284 176.785 176.600 -0.165 0.000 0.975 59 K CA 0.009 56.237 56.287 -0.098 0.000 1.024 59 K CB 0.077 32.492 32.500 -0.142 0.000 0.883 59 K HN 0.208 nan 8.250 nan 0.000 0.496 60 I N 4.092 124.496 120.570 -0.277 0.000 2.618 60 I HA 0.016 4.187 4.170 0.003 0.000 0.284 60 I C 0.325 176.193 176.117 -0.415 0.000 1.146 60 I CA 0.283 61.303 61.300 -0.468 0.000 1.425 60 I CB 0.208 37.734 38.000 -0.790 0.000 1.383 60 I HN 0.327 nan 8.210 nan 0.000 0.562 61 I N 6.871 127.225 120.570 -0.360 0.000 2.406 61 I HA 0.317 4.488 4.170 0.003 0.000 0.290 61 I C -0.591 175.428 176.117 -0.163 0.000 0.999 61 I CA -0.646 60.530 61.300 -0.208 0.000 1.124 61 I CB 1.909 39.849 38.000 -0.100 0.000 1.289 61 I HN 0.164 nan 8.210 nan 0.000 0.441 62 V N 5.598 125.469 119.914 -0.073 0.000 2.398 62 V HA 0.580 4.702 4.120 0.003 0.000 0.286 62 V C 0.284 176.403 176.094 0.043 0.000 1.026 62 V CA -0.643 61.683 62.300 0.043 0.000 0.868 62 V CB 1.594 33.492 31.823 0.126 0.000 0.982 62 V HN 0.799 nan 8.190 nan 0.000 0.443 63 A N 2.880 125.736 122.820 0.060 0.000 2.341 63 A HA 0.428 4.749 4.320 0.003 0.000 0.326 63 A C 0.077 177.693 177.584 0.053 0.000 1.402 63 A CA -0.350 51.715 52.037 0.046 0.000 0.957 63 A CB -0.031 18.991 19.000 0.036 0.000 1.151 63 A HN 0.800 nan 8.150 nan 0.000 0.533 64 D N 3.317 123.746 120.400 0.048 0.000 2.608 64 D HA 0.077 4.719 4.640 0.003 0.000 0.224 64 D C 1.542 177.857 176.300 0.024 0.000 1.123 64 D CA 0.761 54.789 54.000 0.047 0.000 1.030 64 D CB 0.157 40.990 40.800 0.055 0.000 1.093 64 D HN 0.521 nan 8.370 nan 0.000 0.497 65 T N -0.990 113.573 114.554 0.015 0.000 3.067 65 T HA -0.015 4.336 4.350 0.003 0.000 0.261 65 T C 1.038 175.724 174.700 -0.023 0.000 1.110 65 T CA -0.222 61.877 62.100 -0.003 0.000 1.113 65 T CB -0.282 68.585 68.868 -0.001 0.000 0.917 65 T HN 0.363 nan 8.240 nan 0.000 0.499 66 K N 0.506 120.890 120.400 -0.026 0.000 3.278 66 K HA -0.172 4.150 4.320 0.003 0.000 0.270 66 K C 0.164 176.727 176.600 -0.062 0.000 0.955 66 K CA 0.128 56.382 56.287 -0.055 0.000 0.723 66 K CB -2.430 30.012 32.500 -0.095 0.000 1.382 66 K HN 0.689 nan 8.250 nan 0.000 0.461 67 C N -0.212 119.060 119.300 -0.047 0.000 2.648 67 C HA 0.372 4.834 4.460 0.003 0.000 0.419 67 C C 1.721 176.686 174.990 -0.043 0.000 1.352 67 C CA 0.452 59.447 59.018 -0.038 0.000 1.816 67 C CB 0.222 27.946 27.740 -0.027 0.000 2.598 67 C HN 0.610 nan 8.230 nan 0.000 0.598 68 A N 3.406 126.206 122.820 -0.033 0.000 2.192 68 A HA 0.371 4.693 4.320 0.003 0.000 0.208 68 A C 0.348 177.926 177.584 -0.010 0.000 1.220 68 A CA 0.487 52.508 52.037 -0.025 0.000 0.900 68 A CB 0.052 19.035 19.000 -0.028 0.000 0.937 68 A HN 0.871 nan 8.150 nan 0.000 0.487 69 D N -3.528 116.866 120.400 -0.010 0.000 2.671 69 D HA 0.465 5.106 4.640 0.003 0.000 0.273 69 D C -0.368 175.930 176.300 -0.002 0.000 1.264 69 D CA 0.554 54.553 54.000 -0.002 0.000 0.788 69 D CB 1.471 42.270 40.800 -0.001 0.000 1.324 69 D HN 0.900 nan 8.370 nan 0.000 0.424 70 A N 0.288 123.109 122.820 0.002 0.000 2.739 70 A HA -0.091 4.231 4.320 0.003 0.000 0.296 70 A C 1.467 179.052 177.584 0.002 0.000 1.488 70 A CA 1.883 53.921 52.037 0.002 0.000 0.746 70 A CB -2.104 16.896 19.000 0.000 0.000 1.047 70 A HN 0.757 nan 8.150 nan 0.000 0.477 71 G N 0.093 108.895 108.800 0.003 0.000 2.446 71 G HA2 0.040 4.001 3.960 0.003 0.000 0.217 71 G HA3 0.040 4.001 3.960 0.003 0.000 0.217 71 G C 1.694 176.596 174.900 0.004 0.000 1.168 71 G CA 1.463 46.564 45.100 0.002 0.000 0.771 71 G HN 1.704 nan 8.290 nan 0.000 0.551 72 G N -0.028 108.776 108.800 0.007 0.000 2.422 72 G HA2 -0.107 3.855 3.960 0.003 0.000 0.218 72 G HA3 -0.107 3.855 3.960 0.003 0.000 0.218 72 G C 1.852 176.757 174.900 0.007 0.000 1.146 72 G CA 1.766 46.871 45.100 0.008 0.000 0.769 72 G HN 0.403 nan 8.290 nan 0.000 0.547 73 T N 0.930 115.488 114.554 0.005 0.000 2.701 73 T HA -0.105 4.247 4.350 0.003 0.000 0.263 73 T C 2.579 177.282 174.700 0.005 0.000 1.040 73 T CA 1.330 63.432 62.100 0.005 0.000 1.147 73 T CB -0.348 68.522 68.868 0.003 0.000 0.865 73 T HN 0.060 nan 8.240 nan 0.000 0.426 74 V N 1.881 121.797 119.914 0.003 0.000 2.343 74 V HA -0.159 3.963 4.120 0.003 0.000 0.247 74 V C 2.920 179.018 176.094 0.008 0.000 1.051 74 V CA 1.650 63.952 62.300 0.003 0.000 1.036 74 V CB -1.334 30.488 31.823 -0.001 0.000 0.654 74 V HN 0.530 nan 8.190 nan 0.000 0.451 75 A N -0.062 122.763 122.820 0.009 0.000 1.865 75 A HA -0.291 4.031 4.320 0.003 0.000 0.217 75 A C 2.371 179.965 177.584 0.016 0.000 1.191 75 A CA 2.353 54.399 52.037 0.015 0.000 0.623 75 A CB -0.566 18.443 19.000 0.015 0.000 0.826 75 A HN 0.505 nan 8.150 nan 0.000 0.444 76 K N -0.591 119.817 120.400 0.013 0.000 2.009 76 K HA -0.234 4.088 4.320 0.003 0.000 0.210 76 K C 1.800 178.406 176.600 0.010 0.000 1.049 76 K CA 1.744 58.038 56.287 0.011 0.000 0.929 76 K CB -0.312 32.193 32.500 0.009 0.000 0.714 76 K HN 0.410 nan 8.250 nan 0.000 0.440 77 N N 1.299 120.004 118.700 0.008 0.000 2.137 77 N HA -0.170 4.572 4.740 0.003 0.000 0.190 77 N C 1.359 176.874 175.510 0.008 0.000 1.017 77 N CA 1.282 54.336 53.050 0.007 0.000 0.859 77 N CB -0.382 38.108 38.487 0.005 0.000 1.002 77 N HN 0.351 nan 8.380 nan 0.000 0.428 78 N N 0.022 118.729 118.700 0.012 0.000 2.409 78 N HA 0.093 4.834 4.740 0.003 0.000 0.174 78 N C 1.479 176.997 175.510 0.015 0.000 1.037 78 N CA 0.524 53.583 53.050 0.014 0.000 0.898 78 N CB 0.121 38.619 38.487 0.019 0.000 1.010 78 N HN 0.179 nan 8.380 nan 0.000 0.445 79 A N 1.261 124.091 122.820 0.017 0.000 1.929 79 A HA -0.065 4.257 4.320 0.003 0.000 0.216 79 A C 2.321 179.911 177.584 0.010 0.000 1.176 79 A CA 1.251 53.298 52.037 0.017 0.000 0.628 79 A CB -0.650 18.363 19.000 0.021 0.000 0.816 79 A HN 0.182 nan 8.150 nan 0.000 0.444 80 V N -3.251 116.668 119.914 0.008 0.000 2.970 80 V HA -0.027 4.095 4.120 0.003 0.000 0.260 80 V C 1.813 177.908 176.094 0.002 0.000 1.100 80 V CA 1.461 63.764 62.300 0.005 0.000 1.122 80 V CB -0.834 30.992 31.823 0.004 0.000 0.721 80 V HN 0.405 nan 8.190 nan 0.000 0.483 81 R N 1.027 121.529 120.500 0.003 0.000 2.297 81 R HA 0.301 4.642 4.340 0.003 0.000 0.197 81 R C 1.716 178.016 176.300 -0.000 0.000 0.943 81 R CA 0.819 56.920 56.100 0.002 0.000 1.038 81 R CB 0.277 30.580 30.300 0.004 0.000 0.957 81 R HN 0.831 nan 8.270 nan 0.000 0.484 82 G N 0.112 108.912 108.800 -0.001 0.000 2.154 82 G HA2 -0.217 3.744 3.960 0.003 0.000 0.186 82 G HA3 -0.217 3.744 3.960 0.003 0.000 0.186 82 G C 0.185 175.076 174.900 -0.015 0.000 1.000 82 G CA -0.039 45.057 45.100 -0.007 0.000 0.664 82 G HN 0.497 nan 8.290 nan 0.000 0.513 83 A N 0.054 122.869 122.820 -0.007 0.000 2.462 83 A HA 0.572 4.893 4.320 0.003 0.000 0.243 83 A C 1.120 178.692 177.584 -0.019 0.000 1.076 83 A CA 0.872 52.901 52.037 -0.013 0.000 0.773 83 A CB 0.387 19.396 19.000 0.016 0.000 1.010 83 A HN 0.192 nan 8.150 nan 0.000 0.493 84 D N 0.525 120.878 120.400 -0.078 0.000 2.290 84 D HA 0.031 4.672 4.640 0.003 0.000 0.224 84 D C -0.174 176.193 176.300 0.112 0.000 0.967 84 D CA 1.009 54.946 54.000 -0.104 0.000 0.893 84 D CB 0.077 40.631 40.800 -0.409 0.000 1.037 84 D HN 0.651 nan 8.370 nan 0.000 0.477 85 W N 0.732 122.038 121.300 0.010 0.000 2.639 85 W HA 0.597 5.259 4.660 0.003 0.000 0.347 85 W C 0.001 176.519 176.519 -0.002 0.000 1.067 85 W CA -0.993 56.356 57.345 0.007 0.000 1.218 85 W CB 0.852 30.323 29.460 0.019 0.000 1.393 85 W HN -0.279 nan 8.180 nan 0.000 0.557 86 M N 2.170 121.900 119.600 0.217 0.000 2.446 86 M HA 0.329 4.811 4.480 0.003 0.000 0.294 86 M C -0.225 176.108 176.300 0.055 0.000 1.158 86 M CA -0.326 55.040 55.300 0.110 0.000 0.899 86 M CB 2.257 34.897 32.600 0.066 0.000 1.687 86 M HN 0.491 nan 8.290 nan 0.000 0.455 87 T N 0.506 115.081 114.554 0.035 0.000 2.889 87 T HA 0.562 4.913 4.350 0.003 0.000 0.291 87 T C -0.462 174.212 174.700 -0.043 0.000 0.995 87 T CA -0.591 61.502 62.100 -0.013 0.000 1.092 87 T CB 0.656 69.530 68.868 0.009 0.000 0.954 87 T HN 0.719 nan 8.240 nan 0.000 0.506 88 C N 3.450 122.692 119.300 -0.096 0.000 2.417 88 C HA 0.615 5.077 4.460 0.003 0.000 0.324 88 C C 0.478 175.382 174.990 -0.144 0.000 1.240 88 C CA -1.027 57.924 59.018 -0.112 0.000 1.632 88 C CB 0.405 28.064 27.740 -0.136 0.000 2.241 88 C HN 1.046 nan 8.230 nan 0.000 0.499 89 I N 3.437 123.944 120.570 -0.106 0.000 2.692 89 I HA 0.114 4.285 4.170 0.003 0.000 0.284 89 I C 1.621 177.666 176.117 -0.121 0.000 1.159 89 I CA 0.020 61.263 61.300 -0.095 0.000 1.423 89 I CB 0.862 38.810 38.000 -0.086 0.000 1.380 89 I HN 0.959 nan 8.210 nan 0.000 0.580 90 C N 2.720 121.945 119.300 -0.125 0.000 2.422 90 C HA -0.049 4.413 4.460 0.003 0.000 0.286 90 C C 2.240 177.315 174.990 0.141 0.000 1.412 90 C CA 0.559 59.512 59.018 -0.108 0.000 1.786 90 C CB -2.409 25.311 27.740 -0.035 0.000 1.835 90 C HN 0.886 nan 8.230 nan 0.000 0.533 91 S N 1.218 116.979 115.700 0.102 0.000 2.603 91 S HA 0.431 4.902 4.470 0.003 0.000 0.220 91 S C 0.873 175.525 174.600 0.087 0.000 0.967 91 S CA 0.392 58.663 58.200 0.118 0.000 0.920 91 S CB -0.546 62.704 63.200 0.084 0.000 0.773 91 S HN 0.964 nan 8.310 nan 0.000 0.529 92 A N 2.773 125.626 122.820 0.054 0.000 2.407 92 A HA 0.507 4.829 4.320 0.003 0.000 0.248 92 A C 0.882 178.520 177.584 0.091 0.000 1.082 92 A CA -0.157 51.905 52.037 0.042 0.000 0.785 92 A CB -0.143 18.855 19.000 -0.004 0.000 1.020 92 A HN 0.554 nan 8.150 nan 0.000 0.489 93 T N 0.235 114.834 114.554 0.076 0.000 2.898 93 T HA 0.278 4.629 4.350 0.003 0.000 0.301 93 T C 1.319 176.082 174.700 0.104 0.000 1.049 93 T CA -0.582 61.573 62.100 0.092 0.000 1.095 93 T CB 0.275 69.181 68.868 0.063 0.000 0.976 93 T HN 0.346 nan 8.240 nan 0.000 0.539 94 I N 2.111 122.756 120.570 0.126 0.000 2.208 94 I HA -0.044 4.127 4.170 0.003 0.000 0.245 94 I C -0.538 175.630 176.117 0.085 0.000 1.097 94 I CA 0.757 62.138 61.300 0.135 0.000 1.363 94 I CB -2.685 35.392 38.000 0.129 0.000 1.051 94 I HN 0.548 nan 8.210 nan 0.000 0.413 95 P HA -0.126 nan 4.420 nan 0.000 0.216 95 P C 1.865 179.187 177.300 0.036 0.000 1.153 95 P CA 1.736 64.862 63.100 0.044 0.000 0.858 95 P CB -0.177 31.545 31.700 0.037 0.000 0.789 96 T N -1.038 113.537 114.554 0.036 0.000 2.746 96 T HA -0.096 4.256 4.350 0.003 0.000 0.267 96 T C 1.775 176.486 174.700 0.017 0.000 1.039 96 T CA 1.351 63.465 62.100 0.023 0.000 1.142 96 T CB -0.685 68.195 68.868 0.019 0.000 0.866 96 T HN 0.090 nan 8.240 nan 0.000 0.444 97 M N 0.341 119.956 119.600 0.025 0.000 2.229 97 M HA -0.042 4.439 4.480 0.003 0.000 0.264 97 M C 2.272 178.584 176.300 0.020 0.000 1.063 97 M CA 1.458 56.764 55.300 0.010 0.000 1.114 97 M CB -0.249 32.362 32.600 0.018 0.000 1.387 97 M HN 0.136 nan 8.290 nan 0.000 0.420 98 K N 0.386 120.807 120.400 0.035 0.000 2.025 98 K HA -0.043 4.279 4.320 0.003 0.000 0.207 98 K C 2.156 178.768 176.600 0.020 0.000 1.049 98 K CA 1.378 57.683 56.287 0.030 0.000 0.933 98 K CB -0.268 32.253 32.500 0.035 0.000 0.714 98 K HN 0.254 nan 8.250 nan 0.000 0.438 99 A N 1.634 124.465 122.820 0.019 0.000 1.883 99 A HA -0.203 4.119 4.320 0.003 0.000 0.217 99 A C 2.377 179.968 177.584 0.012 0.000 1.186 99 A CA 2.132 54.178 52.037 0.014 0.000 0.624 99 A CB -0.837 18.171 19.000 0.013 0.000 0.822 99 A HN 0.362 nan 8.150 nan 0.000 0.444 100 A N -0.690 122.135 122.820 0.009 0.000 1.877 100 A HA -0.157 4.165 4.320 0.003 0.000 0.216 100 A C 2.275 179.865 177.584 0.010 0.000 1.186 100 A CA 1.712 53.752 52.037 0.006 0.000 0.620 100 A CB -0.506 18.492 19.000 -0.003 0.000 0.822 100 A HN 0.542 nan 8.150 nan 0.000 0.443 101 R N -0.416 120.089 120.500 0.008 0.000 2.081 101 R HA -0.189 4.152 4.340 0.003 0.000 0.235 101 R C 2.233 178.541 176.300 0.015 0.000 1.131 101 R CA 1.954 58.060 56.100 0.010 0.000 0.960 101 R CB -0.203 30.100 30.300 0.005 0.000 0.856 101 R HN 0.427 nan 8.270 nan 0.000 0.436 102 K N 0.259 120.667 120.400 0.014 0.000 2.009 102 K HA -0.124 4.198 4.320 0.003 0.000 0.210 102 K C 1.811 178.420 176.600 0.015 0.000 1.049 102 K CA 1.900 58.195 56.287 0.014 0.000 0.929 102 K CB -0.372 32.136 32.500 0.013 0.000 0.714 102 K HN 0.259 nan 8.250 nan 0.000 0.440 103 A N 0.566 123.395 122.820 0.015 0.000 1.902 103 A HA -0.121 4.200 4.320 0.003 0.000 0.217 103 A C 2.327 179.922 177.584 0.020 0.000 1.181 103 A CA 1.664 53.710 52.037 0.015 0.000 0.623 103 A CB -0.657 18.351 19.000 0.013 0.000 0.818 103 A HN 0.466 nan 8.150 nan 0.000 0.443 104 I N -0.698 119.887 120.570 0.025 0.000 2.394 104 I HA -0.205 3.967 4.170 0.003 0.000 0.251 104 I C 2.351 178.490 176.117 0.036 0.000 1.136 104 I CA 1.388 62.709 61.300 0.035 0.000 1.425 104 I CB -0.137 37.892 38.000 0.049 0.000 1.079 104 I HN 0.452 nan 8.210 nan 0.000 0.425 105 E N 0.581 120.799 120.200 0.031 0.000 2.072 105 E HA -0.230 4.121 4.350 0.003 0.000 0.191 105 E C 1.980 178.593 176.600 0.022 0.000 0.985 105 E CA 1.447 57.864 56.400 0.028 0.000 0.801 105 E CB -0.396 29.317 29.700 0.022 0.000 0.750 105 E HN 0.702 nan 8.360 nan 0.000 0.452 106 D N 1.078 121.489 120.400 0.018 0.000 2.133 106 D HA -0.162 4.480 4.640 0.003 0.000 0.195 106 D C 1.828 178.137 176.300 0.015 0.000 0.997 106 D CA 1.562 55.570 54.000 0.014 0.000 0.840 106 D CB -0.573 40.234 40.800 0.012 0.000 0.947 106 D HN 0.096 nan 8.370 nan 0.000 0.452 107 I N -0.836 119.744 120.570 0.017 0.000 2.867 107 I HA 0.059 4.231 4.170 0.003 0.000 0.265 107 I C 0.895 177.021 176.117 0.016 0.000 1.162 107 I CA 0.520 61.828 61.300 0.015 0.000 1.471 107 I CB 0.275 38.284 38.000 0.014 0.000 1.123 107 I HN 0.100 nan 8.210 nan 0.000 0.440 108 N N 1.299 120.013 118.700 0.023 0.000 2.844 108 N HA 0.196 4.938 4.740 0.003 0.000 0.268 108 N C -2.119 173.410 175.510 0.033 0.000 1.574 108 N CA -1.989 51.077 53.050 0.026 0.000 0.838 108 N CB 0.940 39.445 38.487 0.030 0.000 1.177 108 N HN -0.134 nan 8.380 nan 0.000 0.495 109 P HA -0.059 nan 4.420 nan 0.000 0.216 109 P C 0.591 177.911 177.300 0.034 0.000 1.150 109 P CA 1.086 64.202 63.100 0.027 0.000 0.837 109 P CB 0.561 32.273 31.700 0.019 0.000 0.786 110 D N -0.356 120.064 120.400 0.032 0.000 2.084 110 D HA -0.098 4.543 4.640 0.003 0.000 0.196 110 D C 1.652 177.989 176.300 0.061 0.000 0.985 110 D CA 1.367 55.390 54.000 0.038 0.000 0.826 110 D CB -0.236 40.581 40.800 0.027 0.000 0.978 110 D HN 0.275 nan 8.370 nan 0.000 0.456 111 K N -0.143 120.298 120.400 0.069 0.000 2.399 111 K HA 0.212 4.533 4.320 0.003 0.000 0.196 111 K C 1.054 177.765 176.600 0.186 0.000 1.103 111 K CA -0.037 56.320 56.287 0.117 0.000 0.986 111 K CB 1.014 33.541 32.500 0.044 0.000 0.952 111 K HN -0.044 nan 8.250 nan 0.000 0.541 112 G N 2.492 111.367 108.800 0.127 0.000 2.150 112 G HA2 -0.059 3.903 3.960 0.003 0.000 0.250 112 G HA3 -0.059 3.903 3.960 0.003 0.000 0.250 112 G C -0.559 174.436 174.900 0.159 0.000 1.179 112 G CA 0.484 45.668 45.100 0.140 0.000 0.934 112 G HN 0.170 nan 8.290 nan 0.000 0.453 113 E N 0.998 121.331 120.200 0.221 0.000 2.392 113 E HA 0.289 4.640 4.350 0.003 0.000 0.279 113 E C -0.708 175.921 176.600 0.049 0.000 0.964 113 E CA -0.946 55.510 56.400 0.094 0.000 0.777 113 E CB 1.904 31.594 29.700 -0.017 0.000 1.249 113 E HN 0.221 nan 8.360 nan 0.000 0.449 114 I N 1.769 122.316 120.570 -0.038 0.000 2.498 114 I HA 0.266 4.437 4.170 0.003 0.000 0.301 114 I C -0.069 175.961 176.117 -0.144 0.000 0.984 114 I CA -0.541 60.723 61.300 -0.060 0.000 1.204 114 I CB 1.365 39.329 38.000 -0.060 0.000 1.362 114 I HN 0.477 nan 8.210 nan 0.000 0.471 115 Q N 3.719 123.434 119.800 -0.142 0.000 2.353 115 Q HA 0.565 4.907 4.340 0.003 0.000 0.268 115 Q C -1.068 174.798 176.000 -0.224 0.000 1.045 115 Q CA -0.902 54.786 55.803 -0.191 0.000 0.811 115 Q CB 2.922 31.556 28.738 -0.173 0.000 1.305 115 Q HN 0.336 nan 8.270 nan 0.000 0.447 116 V N 2.373 122.086 119.914 -0.336 0.000 2.432 116 V HA 0.094 4.216 4.120 0.003 0.000 0.271 116 V C 0.221 176.081 176.094 -0.391 0.000 1.046 116 V CA -0.416 61.564 62.300 -0.534 0.000 0.945 116 V CB 0.908 32.087 31.823 -1.074 0.000 0.992 116 V HN 0.659 nan 8.190 nan 0.000 0.471 117 E N 4.969 125.025 120.200 -0.240 0.000 2.223 117 E HA 0.305 4.657 4.350 0.003 0.000 0.282 117 E C -0.678 175.863 176.600 -0.098 0.000 1.046 117 E CA -0.268 56.103 56.400 -0.048 0.000 0.857 117 E CB 1.524 31.315 29.700 0.153 0.000 1.055 117 E HN 0.522 nan 8.360 nan 0.000 0.409 118 L N 4.825 125.920 121.223 -0.212 0.000 2.268 118 L HA 0.295 4.637 4.340 0.003 0.000 0.289 118 L C -0.572 176.098 176.870 -0.333 0.000 1.064 118 L CA -0.249 54.370 54.840 -0.368 0.000 0.824 118 L CB -0.159 41.532 42.059 -0.613 0.000 1.202 118 L HN 0.404 nan 8.230 nan 0.000 0.433 119 Y N 1.509 121.779 120.300 -0.050 0.000 2.492 119 Y HA 0.635 5.186 4.550 0.002 0.000 0.346 119 Y C 0.832 176.798 175.900 0.110 0.000 0.997 119 Y CA -0.019 58.063 58.100 -0.030 0.000 1.025 119 Y CB 2.268 40.663 38.460 -0.108 0.000 1.263 119 Y HN 0.752 nan 8.280 nan 0.000 0.454 120 G N 2.271 111.195 108.800 0.207 0.000 2.601 120 G HA2 -0.228 3.733 3.960 0.003 0.000 0.252 120 G HA3 -0.228 3.733 3.960 0.003 0.000 0.252 120 G C -1.127 173.856 174.900 0.139 0.000 1.294 120 G CA -0.345 44.842 45.100 0.146 0.000 0.912 120 G HN 0.582 nan 8.290 nan 0.000 0.574 121 D N 1.888 122.321 120.400 0.055 0.000 2.393 121 D HA 0.357 4.999 4.640 0.003 0.000 0.232 121 D C 0.674 176.975 176.300 0.002 0.000 1.192 121 D CA 0.296 54.247 54.000 -0.082 0.000 0.882 121 D CB 0.039 40.789 40.800 -0.083 0.000 1.038 121 D HN 0.565 nan 8.370 nan 0.000 0.499 122 W N 1.330 122.620 121.300 -0.017 0.000 2.647 122 W HA 0.546 5.207 4.660 0.002 0.000 0.353 122 W C -0.203 176.232 176.519 -0.141 0.000 1.080 122 W CA -1.029 56.309 57.345 -0.012 0.000 1.208 122 W CB 0.208 29.742 29.460 0.124 0.000 1.396 122 W HN 0.097 nan 8.180 nan 0.000 0.573 123 T N -1.858 112.702 114.554 0.011 0.000 2.942 123 T HA 0.328 4.680 4.350 0.003 0.000 0.289 123 T C 0.187 174.829 174.700 -0.097 0.000 1.044 123 T CA -0.475 61.514 62.100 -0.185 0.000 1.023 123 T CB 1.638 70.450 68.868 -0.094 0.000 1.123 123 T HN 0.351 nan 8.240 nan 0.000 0.512 124 Y N 0.227 120.547 120.300 0.034 0.000 2.439 124 Y HA 0.009 4.560 4.550 0.001 0.000 0.292 124 Y C 2.313 178.193 175.900 -0.032 0.000 1.130 124 Y CA 0.760 58.904 58.100 0.072 0.000 1.254 124 Y CB -0.435 38.070 38.460 0.075 0.000 1.000 124 Y HN 0.691 nan 8.280 nan 0.000 0.554 125 D N -0.155 120.279 120.400 0.057 0.000 2.144 125 D HA -0.177 4.465 4.640 0.003 0.000 0.200 125 D C 1.805 178.014 176.300 -0.152 0.000 0.978 125 D CA 1.176 55.163 54.000 -0.022 0.000 0.833 125 D CB -0.096 40.694 40.800 -0.017 0.000 0.961 125 D HN 0.501 nan 8.370 nan 0.000 0.470 126 Q N 0.695 120.336 119.800 -0.265 0.000 2.020 126 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 126 Q C 2.372 177.610 176.000 -1.270 0.000 0.982 126 Q CA 1.291 56.725 55.803 -0.615 0.000 0.838 126 Q CB -0.157 28.287 28.738 -0.491 0.000 0.899 126 Q HN 0.178 nan 8.270 nan 0.000 0.423 127 A N 0.924 123.129 122.820 -1.025 0.000 1.903 127 A HA -0.335 3.987 4.320 0.003 0.000 0.219 127 A C 2.051 179.633 177.584 -0.004 0.000 1.191 127 A CA 2.082 53.782 52.037 -0.561 0.000 0.638 127 A CB -0.721 18.332 19.000 0.088 0.000 0.823 127 A HN 0.299 nan 8.150 nan 0.000 0.451 128 Q N -0.536 119.249 119.800 -0.025 0.000 2.119 128 Q HA -0.155 4.187 4.340 0.003 0.000 0.201 128 Q C 2.101 178.091 176.000 -0.017 0.000 0.972 128 Q CA 2.100 57.921 55.803 0.030 0.000 0.847 128 Q CB -0.430 28.323 28.738 0.026 0.000 0.903 128 Q HN 0.770 nan 8.270 nan 0.000 0.433 129 Q N -1.353 118.378 119.800 -0.114 0.000 2.124 129 Q HA -0.156 4.185 4.340 0.003 0.000 0.202 129 Q C 1.536 177.596 176.000 0.099 0.000 0.977 129 Q CA 1.484 57.257 55.803 -0.049 0.000 0.850 129 Q CB -0.169 28.512 28.738 -0.094 0.000 0.901 129 Q HN 0.497 nan 8.270 nan 0.000 0.429 130 W N 0.516 121.891 121.300 0.125 0.000 2.355 130 W HA -0.140 4.520 4.660 0.001 0.000 0.309 130 W C 1.864 178.398 176.519 0.025 0.000 1.206 130 W CA 0.629 58.045 57.345 0.119 0.000 1.284 130 W CB -1.167 28.439 29.460 0.242 0.000 1.145 130 W HN 0.202 nan 8.180 nan 0.000 0.502 131 L N 0.278 121.595 121.223 0.157 0.000 2.043 131 L HA -0.251 4.090 4.340 0.003 0.000 0.212 131 L C 2.053 178.902 176.870 -0.035 0.000 1.075 131 L CA 1.588 56.370 54.840 -0.095 0.000 0.752 131 L CB -0.931 41.001 42.059 -0.213 0.000 0.891 131 L HN -0.113 nan 8.230 nan 0.000 0.432 132 D N 0.049 120.456 120.400 0.012 0.000 2.219 132 D HA -0.084 4.558 4.640 0.003 0.000 0.205 132 D C 2.013 178.326 176.300 0.023 0.000 0.970 132 D CA 1.287 55.292 54.000 0.008 0.000 0.851 132 D CB 0.032 40.840 40.800 0.013 0.000 0.943 132 D HN 0.328 nan 8.370 nan 0.000 0.488 133 A N -0.352 122.502 122.820 0.057 0.000 2.238 133 A HA 0.435 4.756 4.320 0.003 0.000 0.208 133 A C 1.705 179.309 177.584 0.032 0.000 1.177 133 A CA 0.926 52.998 52.037 0.059 0.000 0.804 133 A CB -0.173 18.890 19.000 0.106 0.000 0.823 133 A HN 0.229 nan 8.150 nan 0.000 0.482 134 G N -1.153 107.651 108.800 0.006 0.000 2.157 134 G HA2 -0.194 3.768 3.960 0.003 0.000 0.239 134 G HA3 -0.194 3.768 3.960 0.003 0.000 0.239 134 G C 0.006 174.881 174.900 -0.042 0.000 0.982 134 G CA 0.158 45.243 45.100 -0.024 0.000 0.650 134 G HN 0.443 nan 8.290 nan 0.000 0.527 135 I N 2.027 122.585 120.570 -0.021 0.000 2.339 135 I HA 0.486 4.657 4.170 0.003 0.000 0.290 135 I C 0.909 176.987 176.117 -0.065 0.000 0.994 135 I CA 0.067 61.352 61.300 -0.024 0.000 1.191 135 I CB 1.913 39.932 38.000 0.033 0.000 1.343 135 I HN 0.239 nan 8.210 nan 0.000 0.458 136 S N 4.297 119.913 115.700 -0.141 0.000 2.941 136 S HA 0.359 4.830 4.470 0.003 0.000 0.251 136 S C -0.116 174.436 174.600 -0.079 0.000 1.029 136 S CA -0.643 57.392 58.200 -0.274 0.000 1.062 136 S CB 0.079 63.068 63.200 -0.352 0.000 0.977 136 S HN 0.632 nan 8.310 nan 0.000 0.552 137 Q N 0.837 120.646 119.800 0.017 0.000 2.356 137 Q HA 0.812 5.153 4.340 0.003 0.000 0.270 137 Q C -1.167 174.828 176.000 -0.009 0.000 1.058 137 Q CA -0.673 55.091 55.803 -0.065 0.000 0.802 137 Q CB 2.357 30.874 28.738 -0.369 0.000 1.303 137 Q HN 0.508 nan 8.270 nan 0.000 0.444 138 A N 2.607 125.371 122.820 -0.094 0.000 2.435 138 A HA 0.771 5.093 4.320 0.003 0.000 0.304 138 A C -1.087 176.390 177.584 -0.178 0.000 1.064 138 A CA -0.635 51.239 52.037 -0.273 0.000 0.727 138 A CB 1.058 19.732 19.000 -0.543 0.000 1.284 138 A HN 0.714 nan 8.150 nan 0.000 0.415 139 I N 1.696 122.162 120.570 -0.173 0.000 2.354 139 I HA 0.244 4.416 4.170 0.003 0.000 0.286 139 I C -1.085 174.992 176.117 -0.067 0.000 1.007 139 I CA -0.298 60.939 61.300 -0.104 0.000 1.167 139 I CB 1.170 39.119 38.000 -0.085 0.000 1.320 139 I HN 0.690 nan 8.210 nan 0.000 0.458 140 Y N 6.472 126.710 120.300 -0.104 0.000 2.326 140 Y HA 0.367 4.918 4.550 0.002 0.000 0.337 140 Y C -0.078 175.840 175.900 0.029 0.000 1.023 140 Y CA -0.264 57.851 58.100 0.024 0.000 1.143 140 Y CB 0.515 39.061 38.460 0.142 0.000 1.183 140 Y HN 0.461 nan 8.280 nan 0.000 0.485 141 H N 5.589 124.382 119.070 -0.463 0.000 2.489 141 H HA 0.127 4.685 4.556 0.002 0.000 0.322 141 H C -0.457 174.649 175.328 -0.370 0.000 1.091 141 H CA -0.749 55.127 56.048 -0.286 0.000 1.291 141 H CB 1.552 31.058 29.762 -0.428 0.000 1.436 141 H HN 0.657 nan 8.280 nan 0.000 0.480 142 Q N 1.945 121.634 119.800 -0.184 0.000 2.315 142 Q HA 0.010 4.352 4.340 0.003 0.000 0.289 142 Q C -0.394 175.406 176.000 -0.333 0.000 1.044 142 Q CA -0.124 55.312 55.803 -0.610 0.000 0.920 142 Q CB 0.611 28.831 28.738 -0.864 0.000 1.214 142 Q HN 0.602 nan 8.270 nan 0.000 0.392 143 S N 3.160 118.683 115.700 -0.294 0.000 2.549 143 S HA 0.106 4.577 4.470 0.003 0.000 0.286 143 S C 0.050 174.568 174.600 -0.136 0.000 1.314 143 S CA -0.183 57.916 58.200 -0.168 0.000 1.062 143 S CB 0.691 63.830 63.200 -0.103 0.000 0.865 143 S HN 0.499 nan 8.310 nan 0.000 0.498 153 W N 2.476 123.795 121.300 0.031 0.000 2.883 153 W HA 0.388 5.050 4.660 0.002 0.000 0.416 153 W C 1.334 177.839 176.519 -0.023 0.000 1.231 153 W CA 0.669 58.021 57.345 0.011 0.000 1.449 153 W CB -0.725 28.692 29.460 -0.071 0.000 1.564 153 W HN 0.750 nan 8.180 nan 0.000 0.524 154 G N 2.330 111.197 108.800 0.113 0.000 2.606 154 G HA2 -0.007 3.955 3.960 0.003 0.000 0.252 154 G HA3 -0.007 3.955 3.960 0.003 0.000 0.252 154 G C 0.831 175.786 174.900 0.092 0.000 1.206 154 G CA -0.524 44.622 45.100 0.076 0.000 0.861 154 G HN 0.402 nan 8.290 nan 0.000 0.561 155 E N 1.023 121.258 120.200 0.060 0.000 2.153 155 E HA -0.140 4.212 4.350 0.003 0.000 0.194 155 E C 2.847 179.485 176.600 0.063 0.000 0.988 155 E CA 1.429 57.861 56.400 0.053 0.000 0.811 155 E CB -0.397 29.323 29.700 0.033 0.000 0.746 155 E HN 0.649 nan 8.360 nan 0.000 0.466 156 K N 1.673 122.111 120.400 0.062 0.000 2.009 156 K HA -0.195 4.127 4.320 0.003 0.000 0.210 156 K C 1.798 178.462 176.600 0.107 0.000 1.049 156 K CA 1.909 58.238 56.287 0.071 0.000 0.929 156 K CB -0.950 31.583 32.500 0.055 0.000 0.714 156 K HN 0.051 nan 8.250 nan 0.000 0.440 157 D N 0.590 121.072 120.400 0.137 0.000 2.092 157 D HA -0.095 4.546 4.640 0.003 0.000 0.193 157 D C 2.039 178.393 176.300 0.089 0.000 0.994 157 D CA 1.418 55.527 54.000 0.182 0.000 0.828 157 D CB -0.287 40.672 40.800 0.264 0.000 0.963 157 D HN 0.381 nan 8.370 nan 0.000 0.450 158 L N 0.644 121.965 121.223 0.164 0.000 2.127 158 L HA -0.181 4.161 4.340 0.003 0.000 0.211 158 L C 1.997 178.902 176.870 0.058 0.000 1.089 158 L CA 1.034 55.940 54.840 0.111 0.000 0.757 158 L CB -0.450 41.642 42.059 0.056 0.000 0.899 158 L HN 0.071 nan 8.230 nan 0.000 0.434 159 N N -0.330 118.404 118.700 0.056 0.000 2.188 159 N HA -0.168 4.573 4.740 0.003 0.000 0.184 159 N C 1.760 177.317 175.510 0.079 0.000 1.018 159 N CA 0.819 53.904 53.050 0.058 0.000 0.858 159 N CB 0.073 38.595 38.487 0.059 0.000 0.989 159 N HN 0.297 nan 8.380 nan 0.000 0.426 160 K N 0.462 120.905 120.400 0.072 0.000 2.057 160 K HA -0.042 4.280 4.320 0.003 0.000 0.206 160 K C 1.968 178.615 176.600 0.079 0.000 1.050 160 K CA 0.714 57.099 56.287 0.162 0.000 0.935 160 K CB -0.038 32.576 32.500 0.190 0.000 0.715 160 K HN -0.027 nan 8.250 nan 0.000 0.439 161 V N 1.826 121.662 119.914 -0.129 0.000 2.255 161 V HA -0.307 3.814 4.120 0.003 0.000 0.247 161 V C 2.026 178.155 176.094 0.058 0.000 1.051 161 V CA 1.810 64.076 62.300 -0.056 0.000 1.018 161 V CB -0.419 31.393 31.823 -0.017 0.000 0.641 161 V HN 0.287 nan 8.190 nan 0.000 0.445 162 K N -0.004 120.436 120.400 0.066 0.000 2.044 162 K HA -0.289 4.032 4.320 0.003 0.000 0.210 162 K C 2.286 178.931 176.600 0.073 0.000 1.049 162 K CA 2.123 58.454 56.287 0.073 0.000 0.927 162 K CB -0.285 32.252 32.500 0.061 0.000 0.713 162 K HN 0.352 nan 8.250 nan 0.000 0.443 163 K N 1.064 121.511 120.400 0.077 0.000 2.026 163 K HA -0.122 4.200 4.320 0.003 0.000 0.208 163 K C 2.029 178.699 176.600 0.117 0.000 1.048 163 K CA 1.153 57.463 56.287 0.038 0.000 0.929 163 K CB -0.058 32.411 32.500 -0.052 0.000 0.713 163 K HN 0.035 nan 8.250 nan 0.000 0.439 164 L N 0.689 122.053 121.223 0.235 0.000 2.046 164 L HA -0.198 4.144 4.340 0.003 0.000 0.208 164 L C 2.360 179.410 176.870 0.300 0.000 1.077 164 L CA 1.101 56.118 54.840 0.294 0.000 0.747 164 L CB -0.424 41.718 42.059 0.138 0.000 0.896 164 L HN 0.224 nan 8.230 nan 0.000 0.432 165 I N -0.289 120.388 120.570 0.178 0.000 2.127 165 I HA -0.325 3.846 4.170 0.003 0.000 0.241 165 I C 2.678 178.859 176.117 0.107 0.000 1.075 165 I CA 1.462 62.841 61.300 0.132 0.000 1.334 165 I CB -0.331 37.724 38.000 0.091 0.000 1.040 165 I HN 0.321 nan 8.210 nan 0.000 0.405 166 E N 0.673 120.925 120.200 0.087 0.000 2.114 166 E HA -0.285 4.067 4.350 0.003 0.000 0.199 166 E C 2.287 178.919 176.600 0.053 0.000 1.008 166 E CA 1.650 58.081 56.400 0.052 0.000 0.810 166 E CB -0.094 29.622 29.700 0.025 0.000 0.739 166 E HN 0.441 nan 8.360 nan 0.000 0.456 167 M N -1.435 118.228 119.600 0.104 0.000 2.446 167 M HA -0.066 4.416 4.480 0.003 0.000 0.263 167 M C 1.281 177.589 176.300 0.014 0.000 1.066 167 M CA 1.224 56.586 55.300 0.104 0.000 1.087 167 M CB 0.434 33.188 32.600 0.257 0.000 1.406 167 M HN 0.371 nan 8.290 nan 0.000 0.459 168 G N -0.191 108.619 108.800 0.016 0.000 2.154 168 G HA2 -0.194 3.768 3.960 0.003 0.000 0.186 168 G HA3 -0.194 3.768 3.960 0.003 0.000 0.186 168 G C -0.245 174.545 174.900 -0.185 0.000 1.000 168 G CA -0.811 44.230 45.100 -0.099 0.000 0.664 168 G HN 0.303 nan 8.290 nan 0.000 0.513 169 F N 1.199 121.127 119.950 -0.036 0.000 2.396 169 F HA 0.576 5.105 4.527 0.004 0.000 0.343 169 F C 1.377 177.090 175.800 -0.145 0.000 1.104 169 F CA -0.484 57.468 58.000 -0.079 0.000 1.161 169 F CB 0.877 39.865 39.000 -0.019 0.000 1.146 169 F HN -0.090 nan 8.300 nan 0.000 0.522 170 R N 2.566 122.996 120.500 -0.117 0.000 2.309 170 R HA 0.323 4.664 4.340 0.003 0.000 0.331 170 R C -1.041 175.175 176.300 -0.140 0.000 1.116 170 R CA -0.311 55.599 56.100 -0.317 0.000 0.970 170 R CB 0.256 29.920 30.300 -1.061 0.000 1.024 170 R HN 0.357 nan 8.270 nan 0.000 0.472 171 V N 2.622 122.537 119.914 0.002 0.000 2.546 171 V HA 0.181 4.302 4.120 0.003 0.000 0.284 171 V C 0.326 176.413 176.094 -0.011 0.000 1.050 171 V CA -0.334 61.965 62.300 -0.001 0.000 0.981 171 V CB 1.695 33.522 31.823 0.006 0.000 0.990 171 V HN 0.683 nan 8.190 nan 0.000 0.474 172 S N 3.002 118.682 115.700 -0.034 0.000 2.565 172 S HA 0.725 5.197 4.470 0.003 0.000 0.290 172 S C -0.259 174.280 174.600 -0.102 0.000 1.150 172 S CA -0.635 57.502 58.200 -0.105 0.000 1.058 172 S CB 1.822 64.986 63.200 -0.059 0.000 1.032 172 S HN 0.828 nan 8.310 nan 0.000 0.510 173 V N 0.071 119.868 119.914 -0.194 0.000 2.815 173 V HA 0.970 5.092 4.120 0.003 0.000 0.314 173 V C -0.185 175.940 176.094 0.051 0.000 1.064 173 V CA -0.361 61.937 62.300 -0.004 0.000 0.952 173 V CB 1.622 33.364 31.823 -0.135 0.000 1.020 173 V HN 0.783 nan 8.190 nan 0.000 0.439 174 T N 1.383 116.069 114.554 0.219 0.000 2.843 174 T HA 0.782 5.134 4.350 0.003 0.000 0.302 174 T C -0.257 174.654 174.700 0.352 0.000 1.232 174 T CA 0.619 62.809 62.100 0.151 0.000 1.009 174 T CB 1.136 69.911 68.868 -0.154 0.000 1.254 174 T HN 2.830 nan 8.240 nan 0.000 0.504 175 G N 0.515 109.492 108.800 0.294 0.000 3.019 175 G HA2 0.401 4.362 3.960 0.003 0.000 0.686 175 G HA3 0.401 4.362 3.960 0.003 0.000 0.686 175 G C 0.743 175.916 174.900 0.455 0.000 1.056 175 G CA 0.330 45.600 45.100 0.283 0.000 0.774 175 G HN 2.158 nan 8.290 nan 0.000 0.583 176 G N -0.168 108.827 108.800 0.326 0.000 2.338 176 G HA2 0.021 3.983 3.960 0.003 0.000 0.296 176 G HA3 0.021 3.983 3.960 0.003 0.000 0.296 176 G C 0.270 175.472 174.900 0.504 0.000 1.040 176 G CA 0.832 46.159 45.100 0.378 0.000 1.004 176 G HN 1.521 nan 8.290 nan 0.000 0.509 177 L N 0.755 122.206 121.223 0.380 0.000 2.333 177 L HA 0.748 5.090 4.340 0.003 0.000 0.280 177 L C 0.452 177.526 176.870 0.339 0.000 1.004 177 L CA -0.246 54.809 54.840 0.358 0.000 0.820 177 L CB 2.108 44.382 42.059 0.358 0.000 1.247 177 L HN 0.529 nan 8.230 nan 0.000 0.416 178 S N 1.168 117.018 115.700 0.251 0.000 2.638 178 S HA 0.245 4.716 4.470 0.003 0.000 0.274 178 S C 0.267 174.751 174.600 -0.194 0.000 1.157 178 S CA -0.544 57.765 58.200 0.182 0.000 0.826 178 S CB 1.761 65.030 63.200 0.116 0.000 1.139 178 S HN 0.283 nan 8.310 nan 0.000 0.474 179 V N 1.002 120.736 119.914 -0.301 0.000 2.469 179 V HA -0.181 3.941 4.120 0.003 0.000 0.251 179 V C 1.372 177.291 176.094 -0.292 0.000 1.064 179 V CA 2.833 64.830 62.300 -0.505 0.000 1.066 179 V CB -1.219 30.431 31.823 -0.289 0.000 0.667 179 V HN 0.915 nan 8.190 nan 0.000 0.461 180 D N -0.240 120.074 120.400 -0.144 0.000 2.234 180 D HA -0.086 4.556 4.640 0.003 0.000 0.205 180 D C 2.044 178.310 176.300 -0.057 0.000 0.962 180 D CA 1.392 55.343 54.000 -0.081 0.000 0.855 180 D CB -0.247 40.536 40.800 -0.030 0.000 0.951 180 D HN 0.674 nan 8.370 nan 0.000 0.500 181 T N -1.830 112.699 114.554 -0.041 0.000 3.107 181 T HA 0.164 4.516 4.350 0.003 0.000 0.249 181 T C 1.775 176.493 174.700 0.030 0.000 1.096 181 T CA -0.140 61.977 62.100 0.027 0.000 1.012 181 T CB -0.251 68.695 68.868 0.129 0.000 0.977 181 T HN 0.082 nan 8.240 nan 0.000 0.527 182 L N 1.384 122.555 121.223 -0.087 0.000 2.201 182 L HA -0.006 4.336 4.340 0.003 0.000 0.212 182 L C 2.859 179.799 176.870 0.116 0.000 1.105 182 L CA 1.241 56.035 54.840 -0.077 0.000 0.775 182 L CB -0.374 41.473 42.059 -0.354 0.000 0.913 182 L HN 0.432 nan 8.230 nan 0.000 0.440 183 K N 0.411 120.807 120.400 -0.007 0.000 2.365 183 K HA -0.115 4.207 4.320 0.003 0.000 0.199 183 K C 1.758 178.336 176.600 -0.038 0.000 1.045 183 K CA 1.003 57.255 56.287 -0.058 0.000 0.962 183 K CB -0.270 32.174 32.500 -0.094 0.000 0.759 183 K HN 0.342 nan 8.250 nan 0.000 0.469 184 L N 0.100 121.304 121.223 -0.032 0.000 2.353 184 L HA -0.060 4.282 4.340 0.003 0.000 0.220 184 L C 1.322 178.026 176.870 -0.277 0.000 1.133 184 L CA 0.988 55.726 54.840 -0.171 0.000 0.798 184 L CB -0.367 41.536 42.059 -0.259 0.000 0.922 184 L HN 0.094 nan 8.230 nan 0.000 0.445 185 F N -0.712 119.279 119.950 0.068 0.000 2.695 185 F HA 0.122 4.650 4.527 0.002 0.000 0.303 185 F C 1.377 177.306 175.800 0.215 0.000 1.091 185 F CA -0.585 57.547 58.000 0.220 0.000 1.300 185 F CB 0.018 39.315 39.000 0.494 0.000 1.071 185 F HN -0.015 nan 8.300 nan 0.000 0.578 186 E N 0.533 120.757 120.200 0.040 0.000 2.653 186 E HA 0.092 4.443 4.350 0.003 0.000 0.264 186 E C 1.481 178.037 176.600 -0.074 0.000 0.949 186 E CA 1.063 57.307 56.400 -0.260 0.000 0.953 186 E CB 0.183 29.713 29.700 -0.284 0.000 0.925 186 E HN 0.510 nan 8.360 nan 0.000 0.475 187 G N 2.519 111.255 108.800 -0.106 0.000 2.220 187 G HA2 -0.293 3.668 3.960 0.003 0.000 0.269 187 G HA3 -0.293 3.668 3.960 0.003 0.000 0.269 187 G C 0.140 175.133 174.900 0.155 0.000 0.977 187 G CA 0.329 45.442 45.100 0.022 0.000 0.634 187 G HN 0.517 nan 8.290 nan 0.000 0.539 188 V N 1.135 121.221 119.914 0.287 0.000 2.432 188 V HA 0.429 4.550 4.120 0.003 0.000 0.275 188 V C 0.549 176.910 176.094 0.445 0.000 1.043 188 V CA -0.107 62.394 62.300 0.336 0.000 0.925 188 V CB 1.729 33.775 31.823 0.371 0.000 0.985 188 V HN 0.262 nan 8.190 nan 0.000 0.466 189 D N 4.278 124.835 120.400 0.261 0.000 2.767 189 D HA 0.076 4.717 4.640 0.003 0.000 0.231 189 D C 0.157 176.460 176.300 0.005 0.000 1.105 189 D CA 0.032 54.136 54.000 0.175 0.000 1.024 189 D CB -0.069 40.809 40.800 0.130 0.000 1.123 189 D HN 0.298 nan 8.370 nan 0.000 0.470 190 V N 3.357 123.184 119.914 -0.146 0.000 2.493 190 V HA -0.097 4.024 4.120 0.003 0.000 0.292 190 V C 1.452 177.285 176.094 -0.435 0.000 1.016 190 V CA -0.058 61.978 62.300 -0.440 0.000 1.097 190 V CB 0.276 31.497 31.823 -1.003 0.000 0.947 190 V HN 0.354 nan 8.190 nan 0.000 0.479 191 F N 4.446 124.155 119.950 -0.403 0.000 2.113 191 F HA 0.011 4.541 4.527 0.005 0.000 0.297 191 F C 1.071 176.669 175.800 -0.338 0.000 1.103 191 F CA 1.363 59.181 58.000 -0.304 0.000 1.248 191 F CB 0.334 39.205 39.000 -0.214 0.000 0.999 191 F HN 0.525 nan 8.300 nan 0.000 0.475 192 T N -0.031 114.183 114.554 -0.567 0.000 2.982 192 T HA 0.359 4.710 4.350 0.003 0.000 0.321 192 T C -1.546 172.802 174.700 -0.587 0.000 1.229 192 T CA -0.392 61.372 62.100 -0.560 0.000 1.044 192 T CB 1.457 70.104 68.868 -0.368 0.000 1.184 192 T HN -0.165 nan 8.240 nan 0.000 0.477 193 F N 2.060 121.842 119.950 -0.279 0.000 2.415 193 F HA 0.594 5.123 4.527 0.004 0.000 0.348 193 F C 0.264 175.946 175.800 -0.197 0.000 1.119 193 F CA -1.100 56.757 58.000 -0.237 0.000 1.069 193 F CB 0.872 39.778 39.000 -0.157 0.000 1.124 193 F HN 0.343 nan 8.300 nan 0.000 0.472 194 I N 3.892 124.469 120.570 0.012 0.000 2.328 194 I HA 0.536 4.708 4.170 0.003 0.000 0.287 194 I C -0.089 175.994 176.117 -0.056 0.000 1.012 194 I CA -0.438 60.834 61.300 -0.047 0.000 1.195 194 I CB 0.933 38.908 38.000 -0.041 0.000 1.350 194 I HN 0.658 nan 8.210 nan 0.000 0.464 195 A N 4.484 127.201 122.820 -0.173 0.000 2.320 195 A HA 0.892 5.213 4.320 0.003 0.000 0.334 195 A C 0.359 177.872 177.584 -0.119 0.000 1.147 195 A CA -0.164 51.766 52.037 -0.179 0.000 0.820 195 A CB 1.347 20.089 19.000 -0.431 0.000 1.218 195 A HN 0.771 nan 8.150 nan 0.000 0.482 196 G N -0.374 108.389 108.800 -0.062 0.000 2.887 196 G HA2 0.412 4.374 3.960 0.003 0.000 0.210 196 G HA3 0.412 4.374 3.960 0.003 0.000 0.210 196 G C 1.255 176.132 174.900 -0.039 0.000 1.964 196 G CA 0.846 45.918 45.100 -0.046 0.000 0.738 196 G HN 1.124 nan 8.290 nan 0.000 0.790 197 R N 0.474 120.957 120.500 -0.028 0.000 2.189 197 R HA 0.172 4.514 4.340 0.003 0.000 0.218 197 R C 2.611 178.917 176.300 0.011 0.000 1.074 197 R CA 1.793 57.884 56.100 -0.015 0.000 0.991 197 R CB -1.584 28.702 30.300 -0.024 0.000 0.883 197 R HN 0.665 nan 8.270 nan 0.000 0.457 198 G N 1.195 110.008 108.800 0.022 0.000 2.513 198 G HA2 -0.210 3.751 3.960 0.003 0.000 0.219 198 G HA3 -0.210 3.751 3.960 0.003 0.000 0.219 198 G C 1.458 176.381 174.900 0.038 0.000 1.160 198 G CA 1.179 46.308 45.100 0.050 0.000 0.767 198 G HN 0.413 nan 8.290 nan 0.000 0.571 199 I N 1.624 122.189 120.570 -0.007 0.000 2.235 199 I HA -0.063 4.109 4.170 0.003 0.000 0.241 199 I C 3.193 179.312 176.117 0.003 0.000 1.085 199 I CA 1.909 63.197 61.300 -0.021 0.000 1.378 199 I CB -1.530 36.403 38.000 -0.110 0.000 1.076 199 I HN 0.364 nan 8.210 nan 0.000 0.415 200 T N -1.775 112.784 114.554 0.008 0.000 2.904 200 T HA -0.078 4.274 4.350 0.003 0.000 0.267 200 T C 1.594 176.325 174.700 0.053 0.000 1.059 200 T CA 0.975 63.099 62.100 0.041 0.000 1.137 200 T CB -0.326 68.596 68.868 0.090 0.000 0.879 200 T HN 0.340 nan 8.240 nan 0.000 0.467 201 E N 1.158 121.384 120.200 0.044 0.000 2.447 201 E HA 0.439 4.790 4.350 0.003 0.000 0.195 201 E C 1.103 177.725 176.600 0.038 0.000 1.028 201 E CA -0.131 56.295 56.400 0.043 0.000 0.876 201 E CB 0.074 29.796 29.700 0.037 0.000 0.885 201 E HN 0.675 nan 8.360 nan 0.000 0.500 202 A N 1.423 124.265 122.820 0.037 0.000 2.577 202 A HA 0.093 4.415 4.320 0.003 0.000 0.233 202 A C 1.570 179.174 177.584 0.033 0.000 1.076 202 A CA 1.061 53.120 52.037 0.038 0.000 0.767 202 A CB 0.113 19.139 19.000 0.043 0.000 1.017 202 A HN 0.277 nan 8.150 nan 0.000 0.511 203 K N 0.628 121.047 120.400 0.031 0.000 2.288 203 K HA -0.045 4.277 4.320 0.003 0.000 0.201 203 K C 0.616 177.231 176.600 0.024 0.000 1.048 203 K CA 1.686 57.989 56.287 0.026 0.000 0.956 203 K CB -0.360 32.154 32.500 0.023 0.000 0.746 203 K HN 0.865 nan 8.250 nan 0.000 0.461 204 N N -0.291 118.425 118.700 0.026 0.000 2.746 204 N HA 0.277 5.019 4.740 0.003 0.000 0.250 204 N C -2.620 172.907 175.510 0.027 0.000 1.146 204 N CA -2.480 50.585 53.050 0.025 0.000 0.828 204 N CB 1.879 40.379 38.487 0.023 0.000 1.158 204 N HN -0.158 nan 8.380 nan 0.000 0.519 205 P HA -0.125 nan 4.420 nan 0.000 0.216 205 P C 0.938 178.248 177.300 0.017 0.000 1.153 205 P CA 1.406 64.519 63.100 0.022 0.000 0.858 205 P CB 0.300 32.013 31.700 0.021 0.000 0.789 206 A N -0.406 122.425 122.820 0.018 0.000 1.933 206 A HA -0.070 4.252 4.320 0.003 0.000 0.218 206 A C 2.473 180.070 177.584 0.022 0.000 1.175 206 A CA 2.058 54.105 52.037 0.016 0.000 0.628 206 A CB -1.797 17.215 19.000 0.020 0.000 0.814 206 A HN 0.291 nan 8.150 nan 0.000 0.444 207 G N -0.621 108.195 108.800 0.026 0.000 2.394 207 G HA2 0.069 4.031 3.960 0.003 0.000 0.214 207 G HA3 0.069 4.031 3.960 0.003 0.000 0.214 207 G C 1.774 176.701 174.900 0.045 0.000 1.176 207 G CA 1.292 46.411 45.100 0.031 0.000 0.786 207 G HN 0.782 nan 8.290 nan 0.000 0.533 208 A N 1.214 124.064 122.820 0.050 0.000 1.917 208 A HA 0.129 4.450 4.320 0.003 0.000 0.219 208 A C 2.759 180.410 177.584 0.112 0.000 1.182 208 A CA 2.562 54.645 52.037 0.078 0.000 0.633 208 A CB -0.735 18.307 19.000 0.070 0.000 0.819 208 A HN 0.825 nan 8.150 nan 0.000 0.448 209 A N -1.104 121.755 122.820 0.065 0.000 1.970 209 A HA -0.021 4.301 4.320 0.003 0.000 0.216 209 A C 2.219 179.853 177.584 0.083 0.000 1.170 209 A CA 1.335 53.402 52.037 0.049 0.000 0.645 209 A CB -0.395 18.591 19.000 -0.023 0.000 0.816 209 A HN 0.529 nan 8.150 nan 0.000 0.447 210 R N -0.327 120.210 120.500 0.061 0.000 2.075 210 R HA -0.074 4.267 4.340 0.003 0.000 0.232 210 R C 2.353 178.696 176.300 0.073 0.000 1.126 210 R CA 1.272 57.405 56.100 0.055 0.000 0.963 210 R CB -0.365 29.956 30.300 0.036 0.000 0.858 210 R HN 0.438 nan 8.270 nan 0.000 0.435 211 A N 0.306 123.172 122.820 0.076 0.000 1.917 211 A HA -0.228 4.094 4.320 0.003 0.000 0.219 211 A C 2.007 179.623 177.584 0.053 0.000 1.182 211 A CA 1.425 53.494 52.037 0.053 0.000 0.633 211 A CB -0.798 18.231 19.000 0.047 0.000 0.819 211 A HN 0.480 nan 8.150 nan 0.000 0.448 212 F N 0.132 120.064 119.950 -0.029 0.000 2.113 212 F HA -0.129 4.399 4.527 0.002 0.000 0.297 212 F C 2.284 178.053 175.800 -0.052 0.000 1.103 212 F CA 2.152 60.121 58.000 -0.051 0.000 1.248 212 F CB 0.047 39.013 39.000 -0.057 0.000 0.999 212 F HN 0.171 nan 8.300 nan 0.000 0.475 213 K N 0.655 121.198 120.400 0.237 0.000 2.211 213 K HA -0.140 4.182 4.320 0.003 0.000 0.203 213 K C 1.520 178.167 176.600 0.078 0.000 1.050 213 K CA 1.672 58.043 56.287 0.140 0.000 0.945 213 K CB -0.524 32.027 32.500 0.085 0.000 0.732 213 K HN 0.181 nan 8.250 nan 0.000 0.451 214 D N 0.411 120.842 120.400 0.053 0.000 2.077 214 D HA -0.140 4.502 4.640 0.003 0.000 0.196 214 D C 2.095 178.401 176.300 0.011 0.000 0.986 214 D CA 1.918 55.934 54.000 0.028 0.000 0.829 214 D CB -0.457 40.352 40.800 0.016 0.000 0.983 214 D HN 0.500 nan 8.370 nan 0.000 0.453 215 E N 1.535 121.711 120.200 -0.040 0.000 2.171 215 E HA -0.178 4.174 4.350 0.003 0.000 0.197 215 E C 1.935 178.539 176.600 0.007 0.000 0.997 215 E CA 1.087 57.444 56.400 -0.073 0.000 0.810 215 E CB -0.809 28.776 29.700 -0.191 0.000 0.738 215 E HN 0.305 nan 8.360 nan 0.000 0.467 216 I N -0.281 120.322 120.570 0.054 0.000 2.406 216 I HA -0.091 4.080 4.170 0.003 0.000 0.249 216 I C 2.065 178.358 176.117 0.293 0.000 1.122 216 I CA 1.771 63.225 61.300 0.255 0.000 1.431 216 I CB -0.583 37.502 38.000 0.142 0.000 1.087 216 I HN 0.205 nan 8.210 nan 0.000 0.424 217 K N 0.675 121.167 120.400 0.153 0.000 2.020 217 K HA -0.242 4.080 4.320 0.003 0.000 0.212 217 K C 2.349 179.013 176.600 0.107 0.000 1.050 217 K CA 1.985 58.346 56.287 0.124 0.000 0.929 217 K CB -0.245 32.298 32.500 0.072 0.000 0.714 217 K HN 0.249 nan 8.250 nan 0.000 0.443 218 R N 0.585 121.122 120.500 0.062 0.000 2.094 218 R HA -0.164 4.178 4.340 0.003 0.000 0.239 218 R C 2.222 178.514 176.300 -0.013 0.000 1.137 218 R CA 1.999 58.107 56.100 0.013 0.000 0.943 218 R CB -0.295 29.994 30.300 -0.018 0.000 0.850 218 R HN 0.198 nan 8.270 nan 0.000 0.433 219 I N -1.355 119.202 120.570 -0.021 0.000 2.286 219 I HA -0.231 3.940 4.170 0.003 0.000 0.245 219 I C 1.648 177.567 176.117 -0.330 0.000 1.104 219 I CA 0.880 62.022 61.300 -0.263 0.000 1.397 219 I CB -0.145 37.555 38.000 -0.500 0.000 1.072 219 I HN 0.353 nan 8.210 nan 0.000 0.417 220 W N 1.146 122.463 121.300 0.028 0.000 3.177 220 W HA 0.320 4.981 4.660 0.003 0.000 0.309 220 W C 1.305 177.842 176.519 0.029 0.000 1.224 220 W CA -0.103 57.266 57.345 0.041 0.000 1.718 220 W CB -0.214 29.285 29.460 0.065 0.000 1.078 220 W HN -0.024 nan 8.180 nan 0.000 0.618 221 G N 0.000 108.913 108.800 0.188 0.000 5.446 221 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 221 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 221 G CA 0.000 45.173 45.100 0.122 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925