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 1fmd_1_2 DATA FIRST_RESID 1 DATA SEQUENCE DKKTEETTLL EDRILTTRNG HTTSTTQSSV GVTFGYATAE DSTSGPNTSA DATA SEQUENCE LETRVHQAER FFKMALFDWV PSQNFGHMHK VVLPHEPKGV YGGLVKSYAY DATA SEQUENCE MRNGWDVEVT AVGNQFNGGC LLVALVPEMG DISDREKYQL TLYPHQFINP DATA SEQUENCE RTNMTAHITV PYVGVNRYDQ YKQHRPWTLV VMVVAPLTTN TAGAQQIKVY DATA SEQUENCE ANIAPTNVHV AGELPSKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 K N -1.564 118.835 120.400 -0.003 0.000 2.607 2 K HA 1.081 5.401 4.320 -0.000 0.000 0.287 2 K C -0.333 176.266 176.600 -0.001 0.000 0.996 2 K CA 0.316 56.602 56.287 -0.002 0.000 0.876 2 K CB 0.795 33.294 32.500 -0.002 0.000 1.496 2 K HN 1.871 nan 8.250 nan 0.000 0.415 3 K N -0.575 119.824 120.400 -0.001 0.000 2.409 3 K HA 0.978 5.297 4.320 -0.000 0.000 0.252 3 K C 0.820 177.420 176.600 -0.000 0.000 1.036 3 K CA 0.485 56.772 56.287 -0.000 0.000 0.871 3 K CB 0.876 33.377 32.500 0.000 0.000 1.374 3 K HN 1.833 nan 8.250 nan 0.000 0.459 4 T N -1.261 113.293 114.554 0.000 0.000 2.579 4 T HA 0.652 5.002 4.350 -0.000 0.000 0.214 4 T C 1.558 176.259 174.700 0.001 0.000 0.899 4 T CA 2.685 64.785 62.100 0.000 0.000 1.323 4 T CB -0.640 68.228 68.868 0.000 0.000 2.982 4 T HN 2.067 nan 8.240 nan 0.000 0.440 5 E N -1.843 118.358 120.200 0.001 0.000 4.234 5 E HA -0.029 4.321 4.350 -0.000 0.000 0.187 5 E C 1.539 178.140 176.600 0.001 0.000 1.237 5 E CA 4.287 60.688 56.400 0.001 0.000 2.362 5 E CB -2.309 27.392 29.700 0.002 0.000 1.813 5 E HN 2.361 nan 8.360 nan 0.000 0.402 6 E N -3.819 116.382 120.200 0.001 0.000 2.198 6 E HA 0.577 4.927 4.350 -0.000 0.000 0.284 6 E C 2.054 178.654 176.600 0.000 0.000 1.064 6 E CA 2.123 58.524 56.400 0.001 0.000 2.132 6 E CB -1.268 28.432 29.700 0.001 0.000 2.672 6 E HN 2.113 nan 8.360 nan 0.000 1.133 7 T N -2.175 112.379 114.554 0.001 0.000 3.422 7 T HA 0.775 5.125 4.350 -0.000 0.000 0.179 7 T C 2.150 176.849 174.700 -0.000 0.000 0.946 7 T CA 3.072 65.171 62.100 -0.000 0.000 1.025 7 T CB -0.151 68.718 68.868 -0.000 0.000 1.298 7 T HN 2.377 nan 8.240 nan 0.000 0.312 8 T N -1.555 112.999 114.554 0.001 0.000 0.541 8 T HA 0.435 4.785 4.350 -0.000 0.000 0.774 8 T C 1.274 175.974 174.700 0.000 0.000 0.992 8 T CA 1.366 63.467 62.100 0.002 0.000 4.077 8 T CB -1.720 67.149 68.868 0.002 0.000 2.303 8 T HN 1.887 nan 8.240 nan 0.000 0.398 9 L N -0.200 121.025 121.223 0.003 0.000 2.463 9 L HA 0.796 5.136 4.340 -0.000 0.000 0.219 9 L C 3.099 179.967 176.870 -0.003 0.000 1.088 9 L CA 2.030 56.872 54.840 0.003 0.000 0.849 9 L CB -1.739 40.329 42.059 0.014 0.000 1.012 9 L HN 2.347 nan 8.230 nan 0.000 0.468 10 L N -0.352 120.871 121.223 -0.000 0.000 2.635 10 L HA 0.707 5.047 4.340 -0.000 0.000 0.144 10 L C 0.865 177.729 176.870 -0.010 0.000 1.632 10 L CA 0.248 55.087 54.840 -0.002 0.000 2.943 10 L CB -0.860 41.202 42.059 0.005 0.000 3.002 10 L HN 0.540 nan 8.230 nan 0.000 0.812 11 E N -0.633 119.563 120.200 -0.006 0.000 2.339 11 E HA 0.583 4.933 4.350 -0.000 0.000 0.262 11 E C -1.257 175.340 176.600 -0.004 0.000 0.934 11 E CA -0.158 56.238 56.400 -0.007 0.000 0.802 11 E CB 2.010 31.706 29.700 -0.007 0.000 1.275 11 E HN 0.892 nan 8.360 nan 0.000 0.427 12 D N -0.421 119.977 120.400 -0.003 0.000 3.557 12 D HA 0.219 4.859 4.640 -0.000 0.000 0.331 12 D C -0.533 175.766 176.300 -0.001 0.000 1.442 12 D CA -0.634 53.365 54.000 -0.002 0.000 0.971 12 D CB 0.622 41.422 40.800 -0.002 0.000 1.423 12 D HN 0.468 nan 8.370 nan 0.000 0.604 13 R N -0.050 120.449 120.500 -0.001 0.000 3.322 13 R HA -0.095 4.245 4.340 -0.000 0.000 0.266 13 R C -0.207 176.093 176.300 0.001 0.000 1.072 13 R CA 0.254 56.354 56.100 -0.000 0.000 0.715 13 R CB -2.081 28.219 30.300 -0.000 0.000 1.199 13 R HN 0.406 nan 8.270 nan 0.000 0.421 14 I N 0.862 121.433 120.570 0.001 0.000 2.813 14 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 14 I C 0.653 176.773 176.117 0.005 0.000 1.196 14 I CA 0.536 61.839 61.300 0.004 0.000 1.421 14 I CB 0.553 38.555 38.000 0.004 0.000 1.365 14 I HN 0.225 nan 8.210 nan 0.000 0.591 15 L N 4.454 125.684 121.223 0.011 0.000 2.641 15 L HA 0.334 4.674 4.340 -0.000 0.000 0.261 15 L C -1.143 175.746 176.870 0.032 0.000 0.926 15 L CA -0.188 54.660 54.840 0.014 0.000 0.917 15 L CB 2.089 44.151 42.059 0.005 0.000 1.361 15 L HN 0.524 nan 8.230 nan 0.000 0.417 16 T N 2.392 116.966 114.554 0.034 0.000 2.779 16 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 16 T C -0.349 174.394 174.700 0.072 0.000 0.987 16 T CA -0.261 61.871 62.100 0.054 0.000 0.966 16 T CB 1.522 70.413 68.868 0.038 0.000 0.933 16 T HN 0.574 nan 8.240 nan 0.000 0.442 17 T N 3.411 118.046 114.554 0.134 0.000 2.925 17 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 17 T C -0.205 174.563 174.700 0.112 0.000 1.021 17 T CA -0.875 61.321 62.100 0.160 0.000 1.042 17 T CB 1.380 70.461 68.868 0.355 0.000 1.037 17 T HN 0.504 nan 8.240 nan 0.000 0.481 18 R N 1.734 122.214 120.500 -0.033 0.000 2.522 18 R HA 0.438 4.778 4.340 -0.000 0.000 0.283 18 R C -1.773 174.347 176.300 -0.300 0.000 1.074 18 R CA -0.581 55.434 56.100 -0.141 0.000 0.925 18 R CB 0.842 31.097 30.300 -0.076 0.000 1.205 18 R HN 0.710 nan 8.270 nan 0.000 0.436 19 N N 2.282 120.684 118.700 -0.497 0.000 2.352 19 N HA 0.501 5.241 4.740 -0.000 0.000 0.291 19 N C -0.357 174.951 175.510 -0.337 0.000 1.040 19 N CA 0.235 53.005 53.050 -0.467 0.000 0.864 19 N CB 2.128 40.201 38.487 -0.691 0.000 1.440 19 N HN 0.917 nan 8.380 nan 0.000 0.483 20 G N 0.921 109.563 108.800 -0.262 0.000 2.574 20 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.282 20 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.282 20 G C -0.309 174.421 174.900 -0.283 0.000 1.257 20 G CA -0.229 44.718 45.100 -0.255 0.000 0.956 20 G HN 0.785 nan 8.290 nan 0.000 0.560 21 H N 1.794 120.854 119.070 -0.017 0.000 2.813 21 H HA 0.338 4.894 4.556 -0.000 0.000 0.312 21 H C 0.915 176.257 175.328 0.025 0.000 1.228 21 H CA 1.130 57.181 56.048 0.005 0.000 1.154 21 H CB -0.890 28.885 29.762 0.021 0.000 1.418 21 H HN 0.735 nan 8.280 nan 0.000 0.525 22 T N -1.562 113.033 114.554 0.069 0.000 2.921 22 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 22 T C 0.272 175.052 174.700 0.133 0.000 1.013 22 T CA -0.954 61.228 62.100 0.137 0.000 0.990 22 T CB 2.737 71.736 68.868 0.217 0.000 1.023 22 T HN 0.239 nan 8.240 nan 0.000 0.447 23 T N -0.867 113.806 114.554 0.198 0.000 2.927 23 T HA 0.796 5.146 4.350 -0.000 0.000 0.286 23 T C -0.455 174.409 174.700 0.274 0.000 1.040 23 T CA -0.837 61.384 62.100 0.201 0.000 1.010 23 T CB 1.892 70.823 68.868 0.104 0.000 1.177 23 T HN 0.979 nan 8.240 nan 0.000 0.546 24 S N 0.950 116.784 115.700 0.224 0.000 2.357 24 S HA 0.412 4.882 4.470 -0.000 0.000 0.209 24 S C -0.629 174.015 174.600 0.073 0.000 0.981 24 S CA -0.646 57.618 58.200 0.107 0.000 1.106 24 S CB 0.149 63.352 63.200 0.005 0.000 1.266 24 S HN 0.969 nan 8.310 nan 0.000 0.410 25 T N 3.369 117.947 114.554 0.040 0.000 2.899 25 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 25 T C -0.259 174.448 174.700 0.011 0.000 1.033 25 T CA -0.281 61.837 62.100 0.029 0.000 1.084 25 T CB 1.209 70.089 68.868 0.021 0.000 0.979 25 T HN 0.541 nan 8.240 nan 0.000 0.532 26 T N 2.592 117.153 114.554 0.013 0.000 3.566 26 T HA 0.154 4.504 4.350 -0.000 0.000 0.330 26 T C 0.349 175.052 174.700 0.005 0.000 0.877 26 T CA -0.680 61.422 62.100 0.004 0.000 1.030 26 T CB 1.072 69.946 68.868 0.010 0.000 1.033 26 T HN 0.557 nan 8.240 nan 0.000 0.463 27 Q N 1.565 121.366 119.800 0.001 0.000 2.307 27 Q HA 0.142 4.482 4.340 -0.000 0.000 0.216 27 Q C 0.376 176.376 176.000 0.001 0.000 0.931 27 Q CA -0.079 55.724 55.803 0.001 0.000 0.953 27 Q CB -0.244 28.494 28.738 0.000 0.000 1.006 27 Q HN 0.662 nan 8.270 nan 0.000 0.472 28 S N -2.079 113.622 115.700 0.002 0.000 2.607 28 S HA 0.174 4.644 4.470 -0.000 0.000 0.196 28 S C -0.421 174.182 174.600 0.005 0.000 0.911 28 S CA -0.653 57.548 58.200 0.002 0.000 1.133 28 S CB 0.700 63.901 63.200 0.001 0.000 1.612 28 S HN 0.089 nan 8.310 nan 0.000 0.437 29 S N 0.102 115.805 115.700 0.005 0.000 2.645 29 S HA 0.645 5.115 4.470 -0.000 0.000 0.266 29 S C 0.456 175.059 174.600 0.004 0.000 1.258 29 S CA -0.227 57.977 58.200 0.006 0.000 0.990 29 S CB 1.611 64.812 63.200 0.002 0.000 0.967 29 S HN 0.837 nan 8.310 nan 0.000 0.556 30 V N 1.674 121.588 119.914 0.001 0.000 3.261 30 V HA 0.531 4.651 4.120 -0.000 0.000 0.330 30 V C 0.388 176.475 176.094 -0.012 0.000 1.461 30 V CA 1.027 63.329 62.300 0.003 0.000 1.127 30 V CB -0.493 31.341 31.823 0.018 0.000 1.044 30 V HN 1.352 nan 8.190 nan 0.000 0.499 31 G N 0.422 109.206 108.800 -0.027 0.000 2.582 31 G HA2 0.078 4.038 3.960 -0.000 0.000 0.222 31 G HA3 0.078 4.038 3.960 -0.000 0.000 0.222 31 G C -0.692 174.145 174.900 -0.104 0.000 1.311 31 G CA 0.110 45.180 45.100 -0.050 0.000 0.915 31 G HN 1.493 nan 8.290 nan 0.000 0.528 32 V N -1.022 118.802 119.914 -0.150 0.000 2.686 32 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 32 V C 0.171 176.101 176.094 -0.272 0.000 1.065 32 V CA 0.470 62.593 62.300 -0.295 0.000 0.894 32 V CB 1.790 33.218 31.823 -0.659 0.000 1.004 32 V HN 1.520 nan 8.190 nan 0.000 0.424 33 T N 7.329 121.716 114.554 -0.279 0.000 2.832 33 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 33 T C -0.612 173.857 174.700 -0.384 0.000 0.968 33 T CA 0.446 62.403 62.100 -0.238 0.000 1.107 33 T CB 0.342 69.065 68.868 -0.242 0.000 0.916 33 T HN 0.515 nan 8.240 nan 0.000 0.517 34 F N 1.739 121.622 119.950 -0.112 0.000 2.420 34 F HA 0.501 5.028 4.527 -0.000 0.000 0.342 34 F C 1.490 177.226 175.800 -0.107 0.000 1.113 34 F CA -0.425 57.518 58.000 -0.095 0.000 1.059 34 F CB 0.881 39.841 39.000 -0.066 0.000 1.128 34 F HN 0.748 nan 8.300 nan 0.000 0.475 35 G N 2.074 110.888 108.800 0.024 0.000 1.928 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.281 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.281 35 G C 0.380 175.280 174.900 0.001 0.000 1.353 35 G CA 0.688 45.745 45.100 -0.072 0.000 1.050 35 G HN 0.638 nan 8.290 nan 0.000 0.424 36 Y N 0.604 121.013 120.300 0.182 0.000 2.467 36 Y HA 0.599 5.149 4.550 -0.000 0.000 0.250 36 Y C 1.151 177.126 175.900 0.124 0.000 1.155 36 Y CA 0.076 58.273 58.100 0.162 0.000 1.249 36 Y CB 0.171 38.756 38.460 0.208 0.000 1.146 36 Y HN 0.654 nan 8.280 nan 0.000 0.524 37 A N -1.608 121.370 122.820 0.264 0.000 2.540 37 A HA 0.514 4.834 4.320 -0.000 0.000 0.291 37 A C 0.396 178.058 177.584 0.131 0.000 1.083 37 A CA -0.149 51.988 52.037 0.166 0.000 0.650 37 A CB 0.178 19.271 19.000 0.155 0.000 1.292 37 A HN -0.113 nan 8.150 nan 0.000 0.435 38 T N 0.265 114.846 114.554 0.046 0.000 3.037 38 T HA 0.525 4.875 4.350 -0.000 0.000 0.252 38 T C 0.514 175.215 174.700 0.001 0.000 1.073 38 T CA 1.354 63.434 62.100 -0.034 0.000 1.091 38 T CB 0.027 68.812 68.868 -0.137 0.000 0.935 38 T HN 1.655 nan 8.240 nan 0.000 0.488 39 A N 0.879 123.716 122.820 0.029 0.000 2.520 39 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 39 A C -0.898 176.714 177.584 0.047 0.000 1.051 39 A CA -0.801 51.252 52.037 0.026 0.000 0.690 39 A CB 1.313 20.312 19.000 -0.001 0.000 1.281 39 A HN 0.254 nan 8.150 nan 0.000 0.402 40 E N 1.513 121.738 120.200 0.042 0.000 2.392 40 E HA 0.187 4.537 4.350 -0.000 0.000 0.259 40 E C 0.046 176.656 176.600 0.018 0.000 1.108 40 E CA -0.165 56.265 56.400 0.050 0.000 0.916 40 E CB 0.734 30.451 29.700 0.027 0.000 0.989 40 E HN 0.788 nan 8.360 nan 0.000 0.432 41 D N 0.680 121.097 120.400 0.030 0.000 2.312 41 D HA -0.096 4.544 4.640 -0.000 0.000 0.244 41 D C -0.031 176.247 176.300 -0.037 0.000 1.328 41 D CA -0.240 53.764 54.000 0.008 0.000 0.965 41 D CB 0.335 41.152 40.800 0.028 0.000 1.140 41 D HN 0.204 nan 8.370 nan 0.000 0.523 42 S N -1.321 114.360 115.700 -0.032 0.000 2.515 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.285 42 S C 1.158 175.703 174.600 -0.093 0.000 1.265 42 S CA -0.150 58.021 58.200 -0.049 0.000 1.079 42 S CB 0.103 63.289 63.200 -0.023 0.000 0.877 42 S HN 0.491 nan 8.310 nan 0.000 0.493 43 T N 3.762 118.226 114.554 -0.150 0.000 3.072 43 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 43 T C 0.395 175.054 174.700 -0.068 0.000 1.127 43 T CA 0.671 62.608 62.100 -0.273 0.000 1.107 43 T CB -0.054 68.488 68.868 -0.543 0.000 0.910 43 T HN 0.482 nan 8.240 nan 0.000 0.513 44 S N 1.424 117.120 115.700 -0.007 0.000 2.328 44 S HA 0.573 5.043 4.470 -0.000 0.000 0.204 44 S C 0.392 175.007 174.600 0.026 0.000 1.475 44 S CA -0.925 57.299 58.200 0.040 0.000 1.148 44 S CB 0.980 64.195 63.200 0.024 0.000 1.077 44 S HN 0.506 nan 8.310 nan 0.000 0.479 45 G N 2.715 111.548 108.800 0.054 0.000 2.547 45 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 45 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 45 G C -1.447 173.440 174.900 -0.022 0.000 1.211 45 G CA -1.438 43.675 45.100 0.021 0.000 0.950 45 G HN 0.305 nan 8.290 nan 0.000 0.504 46 P HA -0.114 nan 4.420 nan 0.000 0.219 46 P C 1.244 178.500 177.300 -0.074 0.000 1.150 46 P CA 0.860 63.934 63.100 -0.043 0.000 0.814 46 P CB 0.037 31.719 31.700 -0.029 0.000 0.787 47 N N -0.014 118.638 118.700 -0.079 0.000 2.585 47 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 47 N C 0.458 175.826 175.510 -0.236 0.000 1.102 47 N CA 1.146 54.118 53.050 -0.130 0.000 0.920 47 N CB -1.041 37.391 38.487 -0.093 0.000 0.963 47 N HN 0.084 nan 8.380 nan 0.000 0.447 48 T N -0.737 113.678 114.554 -0.231 0.000 3.084 48 T HA 0.167 4.517 4.350 -0.000 0.000 0.270 48 T C 0.352 174.932 174.700 -0.200 0.000 1.008 48 T CA -0.347 61.561 62.100 -0.321 0.000 0.900 48 T CB 0.073 68.679 68.868 -0.437 0.000 1.084 48 T HN 0.123 nan 8.240 nan 0.000 0.538 49 S N 1.394 117.012 115.700 -0.137 0.000 3.309 49 S HA -0.287 4.183 4.470 -0.000 0.000 0.373 49 S C 1.170 175.722 174.600 -0.079 0.000 1.083 49 S CA 0.720 58.866 58.200 -0.091 0.000 1.059 49 S CB -1.586 61.566 63.200 -0.080 0.000 0.901 49 S HN 1.358 nan 8.310 nan 0.000 0.505 50 A N -1.119 121.648 122.820 -0.088 0.000 2.640 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.300 50 A C 0.878 178.424 177.584 -0.063 0.000 1.499 50 A CA 1.200 53.197 52.037 -0.065 0.000 0.759 50 A CB -1.400 17.577 19.000 -0.037 0.000 1.048 50 A HN 0.621 nan 8.150 nan 0.000 0.450 51 L N -0.002 121.166 121.223 -0.093 0.000 2.693 51 L HA 0.142 4.482 4.340 -0.000 0.000 0.235 51 L C 1.442 178.259 176.870 -0.090 0.000 1.127 51 L CA 1.059 55.855 54.840 -0.073 0.000 0.914 51 L CB -0.629 41.389 42.059 -0.068 0.000 1.193 51 L HN 0.882 nan 8.230 nan 0.000 0.502 52 E N 1.637 121.765 120.200 -0.118 0.000 2.408 52 E HA 0.177 4.527 4.350 -0.000 0.000 0.259 52 E C 0.031 176.605 176.600 -0.043 0.000 1.110 52 E CA 0.105 56.440 56.400 -0.109 0.000 0.929 52 E CB 1.280 30.935 29.700 -0.075 0.000 0.971 52 E HN 0.108 nan 8.360 nan 0.000 0.438 53 T N -0.884 113.627 114.554 -0.072 0.000 2.841 53 T HA 0.581 4.931 4.350 -0.000 0.000 0.296 53 T C -0.767 173.801 174.700 -0.221 0.000 1.166 53 T CA -1.131 60.901 62.100 -0.113 0.000 1.007 53 T CB 2.094 70.873 68.868 -0.149 0.000 1.253 53 T HN 0.655 nan 8.240 nan 0.000 0.511 54 R N 0.786 121.086 120.500 -0.332 0.000 2.670 54 R HA 0.721 5.061 4.340 -0.000 0.000 0.289 54 R C -1.403 174.709 176.300 -0.314 0.000 0.965 54 R CA -0.882 54.883 56.100 -0.558 0.000 0.899 54 R CB 2.083 31.865 30.300 -0.863 0.000 1.173 54 R HN 0.719 nan 8.270 nan 0.000 0.456 55 V N 4.889 124.684 119.914 -0.200 0.000 2.334 55 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 55 V C 0.139 176.260 176.094 0.045 0.000 1.016 55 V CA -0.107 62.139 62.300 -0.091 0.000 0.832 55 V CB 1.166 32.982 31.823 -0.013 0.000 0.999 55 V HN 1.014 nan 8.190 nan 0.000 0.439 56 H N 2.914 121.955 119.070 -0.049 0.000 2.423 56 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 56 H C 1.780 177.100 175.328 -0.014 0.000 1.075 56 H CA 1.690 57.712 56.048 -0.043 0.000 1.342 56 H CB 0.355 30.093 29.762 -0.040 0.000 1.395 56 H HN 0.715 nan 8.280 nan 0.000 0.530 57 Q N 0.786 120.672 119.800 0.144 0.000 2.170 57 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 57 Q C 2.510 178.587 176.000 0.130 0.000 0.976 57 Q CA 1.221 57.102 55.803 0.129 0.000 0.858 57 Q CB -0.067 28.743 28.738 0.120 0.000 0.907 57 Q HN 0.459 nan 8.270 nan 0.000 0.433 58 A N 0.994 123.895 122.820 0.135 0.000 1.902 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 58 A C 0.810 178.431 177.584 0.062 0.000 1.181 58 A CA 0.827 52.962 52.037 0.163 0.000 0.623 58 A CB -0.349 18.784 19.000 0.222 0.000 0.818 58 A HN 0.297 nan 8.150 nan 0.000 0.443 59 E N 0.810 121.012 120.200 0.003 0.000 1.896 59 E HA 0.185 4.535 4.350 -0.000 0.000 0.276 59 E C 0.151 176.693 176.600 -0.096 0.000 1.171 59 E CA 0.086 56.438 56.400 -0.080 0.000 1.118 59 E CB -0.347 29.294 29.700 -0.098 0.000 1.077 59 E HN 0.658 nan 8.360 nan 0.000 0.452 60 R N 0.213 120.676 120.500 -0.061 0.000 2.781 60 R HA 0.433 4.773 4.340 -0.000 0.000 0.269 60 R C -1.046 175.264 176.300 0.016 0.000 1.025 60 R CA -0.976 55.087 56.100 -0.061 0.000 0.914 60 R CB 0.601 30.944 30.300 0.072 0.000 1.236 60 R HN -0.076 nan 8.270 nan 0.000 0.465 61 F N 1.580 121.533 119.950 0.006 0.000 2.418 61 F HA 0.437 4.964 4.527 -0.000 0.000 0.341 61 F C 0.069 175.923 175.800 0.088 0.000 1.120 61 F CA -0.456 57.515 58.000 -0.047 0.000 1.232 61 F CB 0.815 39.789 39.000 -0.044 0.000 1.175 61 F HN 0.482 nan 8.300 nan 0.000 0.569 62 F N 1.766 121.882 119.950 0.276 0.000 2.596 62 F HA 0.589 5.116 4.527 -0.000 0.000 0.311 62 F C -1.501 174.342 175.800 0.073 0.000 1.116 62 F CA -1.799 56.296 58.000 0.158 0.000 0.957 62 F CB 0.944 40.050 39.000 0.176 0.000 1.250 62 F HN 0.257 nan 8.300 nan 0.000 0.444 63 K N 4.424 125.034 120.400 0.351 0.000 2.118 63 K HA 0.805 5.125 4.320 -0.000 0.000 0.254 63 K C -0.894 175.881 176.600 0.292 0.000 0.961 63 K CA -0.658 55.754 56.287 0.209 0.000 0.876 63 K CB 2.224 34.778 32.500 0.090 0.000 1.077 63 K HN 1.066 nan 8.250 nan 0.000 0.440 64 M N -1.345 118.386 119.600 0.219 0.000 2.333 64 M HA 0.523 5.002 4.480 -0.000 0.000 0.286 64 M C -1.398 174.949 176.300 0.079 0.000 1.113 64 M CA -0.686 54.715 55.300 0.170 0.000 0.959 64 M CB 2.124 34.836 32.600 0.187 0.000 1.776 64 M HN 0.578 nan 8.290 nan 0.000 0.492 65 A N 2.907 125.736 122.820 0.016 0.000 2.332 65 A HA 0.708 5.028 4.320 -0.000 0.000 0.258 65 A C 0.056 177.494 177.584 -0.244 0.000 1.087 65 A CA -0.510 51.364 52.037 -0.272 0.000 0.802 65 A CB 0.442 19.215 19.000 -0.378 0.000 1.042 65 A HN 0.891 nan 8.150 nan 0.000 0.489 66 L N -0.337 120.663 121.223 -0.371 0.000 2.630 66 L HA 0.523 4.863 4.340 -0.000 0.000 0.180 66 L C 0.399 177.311 176.870 0.070 0.000 1.221 66 L CA 1.601 56.269 54.840 -0.287 0.000 0.853 66 L CB -1.199 40.606 42.059 -0.423 0.000 1.172 66 L HN 0.929 nan 8.230 nan 0.000 0.508 67 F N -2.436 117.415 119.950 -0.165 0.000 3.122 67 F HA 0.517 5.044 4.527 -0.000 0.000 0.325 67 F C -1.899 173.899 175.800 -0.003 0.000 1.162 67 F CA -1.465 56.543 58.000 0.013 0.000 0.876 67 F CB 0.573 39.703 39.000 0.218 0.000 1.429 67 F HN -0.137 nan 8.300 nan 0.000 0.484 68 D N 0.970 121.474 120.400 0.173 0.000 2.344 68 D HA 0.158 4.798 4.640 -0.000 0.000 0.239 68 D C -1.797 174.718 176.300 0.358 0.000 1.064 68 D CA 0.229 54.275 54.000 0.076 0.000 0.829 68 D CB 1.688 42.559 40.800 0.119 0.000 1.129 68 D HN 0.648 nan 8.370 nan 0.000 0.506 69 W N 4.554 125.828 121.300 -0.043 0.000 2.335 69 W HA 0.415 5.075 4.660 -0.000 0.000 0.306 69 W C -0.835 175.760 176.519 0.126 0.000 1.216 69 W CA -1.085 56.375 57.345 0.192 0.000 1.237 69 W CB 0.430 29.923 29.460 0.055 0.000 1.243 69 W HN 0.150 nan 8.180 nan 0.000 0.493 70 V N 5.552 125.555 119.914 0.147 0.000 2.962 70 V HA 0.589 4.709 4.120 -0.000 0.000 0.313 70 V C -2.141 173.881 176.094 -0.121 0.000 1.099 70 V CA -2.521 59.743 62.300 -0.058 0.000 0.971 70 V CB 2.175 34.016 31.823 0.030 0.000 1.028 70 V HN 0.372 nan 8.190 nan 0.000 0.430 71 P HA -0.094 nan 4.420 nan 0.000 0.220 71 P C 1.686 178.971 177.300 -0.024 0.000 1.144 71 P CA 1.966 64.994 63.100 -0.119 0.000 0.800 71 P CB 0.157 31.794 31.700 -0.105 0.000 0.772 72 S N -0.006 115.688 115.700 -0.010 0.000 2.354 72 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 72 S C 1.007 175.616 174.600 0.016 0.000 1.035 72 S CA 0.867 59.066 58.200 -0.002 0.000 1.037 72 S CB -1.207 61.983 63.200 -0.015 0.000 0.956 72 S HN 0.391 nan 8.310 nan 0.000 0.428 73 Q N 3.406 123.223 119.800 0.029 0.000 2.247 73 Q HA 0.104 4.444 4.340 -0.000 0.000 0.288 73 Q C -0.256 175.853 176.000 0.181 0.000 1.079 73 Q CA -0.049 55.771 55.803 0.027 0.000 0.932 73 Q CB -0.137 28.628 28.738 0.045 0.000 1.133 73 Q HN 0.507 nan 8.270 nan 0.000 0.377 74 N N 2.754 121.540 118.700 0.143 0.000 2.938 74 N HA 0.293 5.033 4.740 -0.000 0.000 0.335 74 N C -0.458 175.179 175.510 0.213 0.000 1.358 74 N CA -1.121 52.046 53.050 0.196 0.000 0.812 74 N CB -0.180 38.400 38.487 0.155 0.000 1.233 74 N HN 0.558 nan 8.380 nan 0.000 0.593 75 F N 0.387 120.396 119.950 0.099 0.000 2.637 75 F HA 0.202 4.729 4.527 -0.000 0.000 0.372 75 F C 1.695 177.524 175.800 0.049 0.000 1.107 75 F CA 1.938 59.973 58.000 0.058 0.000 1.325 75 F CB -0.376 38.636 39.000 0.021 0.000 1.016 75 F HN 0.824 nan 8.300 nan 0.000 0.593 76 G N 3.125 111.127 108.800 -1.330 0.000 2.189 76 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 76 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 76 G C 0.492 175.175 174.900 -0.361 0.000 0.975 76 G CA 0.353 44.889 45.100 -0.939 0.000 0.644 76 G HN 1.156 nan 8.290 nan 0.000 0.537 77 H N 0.472 119.367 119.070 -0.292 0.000 2.975 77 H HA 0.462 5.018 4.556 -0.000 0.000 0.303 77 H C 0.273 175.439 175.328 -0.270 0.000 1.023 77 H CA 0.460 56.382 56.048 -0.210 0.000 1.473 77 H CB 0.203 29.893 29.762 -0.121 0.000 1.498 77 H HN 0.405 nan 8.280 nan 0.000 0.549 78 M N 5.843 125.091 119.600 -0.586 0.000 2.457 78 M HA 0.167 4.647 4.480 -0.000 0.000 0.300 78 M C -1.923 174.038 176.300 -0.565 0.000 1.141 78 M CA -0.915 54.050 55.300 -0.558 0.000 0.901 78 M CB 2.028 34.436 32.600 -0.321 0.000 1.687 78 M HN 0.680 nan 8.290 nan 0.000 0.449 79 H N 5.160 123.854 119.070 -0.626 0.000 2.638 79 H HA 0.469 5.024 4.556 -0.000 0.000 0.317 79 H C -1.584 173.574 175.328 -0.285 0.000 1.006 79 H CA -0.340 55.416 56.048 -0.486 0.000 1.222 79 H CB 0.947 30.340 29.762 -0.615 0.000 1.419 79 H HN 0.796 nan 8.280 nan 0.000 0.489 80 K N 3.036 123.480 120.400 0.072 0.000 2.185 80 K HA 0.710 5.030 4.320 -0.000 0.000 0.240 80 K C -1.311 175.314 176.600 0.043 0.000 0.983 80 K CA -1.072 55.223 56.287 0.014 0.000 0.873 80 K CB 2.450 34.899 32.500 -0.085 0.000 1.118 80 K HN 0.200 nan 8.250 nan 0.000 0.441 81 V N 0.808 120.690 119.914 -0.053 0.000 3.023 81 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 81 V C -1.676 174.342 176.094 -0.126 0.000 1.324 81 V CA -0.716 61.515 62.300 -0.116 0.000 0.979 81 V CB 2.153 33.871 31.823 -0.175 0.000 1.093 81 V HN 0.751 nan 8.190 nan 0.000 0.434 82 V N 5.118 124.970 119.914 -0.104 0.000 2.427 82 V HA 0.671 4.791 4.120 -0.000 0.000 0.286 82 V C -0.284 175.755 176.094 -0.092 0.000 1.034 82 V CA -0.790 61.462 62.300 -0.080 0.000 0.893 82 V CB 1.267 33.061 31.823 -0.050 0.000 0.982 82 V HN 0.706 nan 8.190 nan 0.000 0.452 83 L N 6.099 127.214 121.223 -0.179 0.000 2.350 83 L HA 0.439 4.778 4.340 -0.000 0.000 0.275 83 L C -1.389 175.420 176.870 -0.102 0.000 1.099 83 L CA -1.872 52.773 54.840 -0.324 0.000 0.808 83 L CB 1.236 42.665 42.059 -1.050 0.000 1.149 83 L HN 0.451 nan 8.230 nan 0.000 0.442 84 P HA -0.055 nan 4.420 nan 0.000 0.220 84 P C 0.440 177.802 177.300 0.104 0.000 1.152 84 P CA 0.704 63.865 63.100 0.102 0.000 0.812 84 P CB 0.355 32.201 31.700 0.243 0.000 0.792 85 H N -1.045 117.993 119.070 -0.053 0.000 1.452 85 H HA -0.150 4.406 4.556 -0.000 0.000 0.090 85 H C -0.648 174.651 175.328 -0.047 0.000 1.022 85 H CA 0.262 56.280 56.048 -0.049 0.000 1.901 85 H CB -1.295 28.437 29.762 -0.050 0.000 2.257 85 H HN 0.020 nan 8.280 nan 0.000 0.961 86 E N 3.422 123.351 120.200 -0.453 0.000 2.217 86 E HA 0.231 4.581 4.350 -0.000 0.000 0.279 86 E C -2.194 174.313 176.600 -0.155 0.000 1.068 86 E CA -1.196 55.035 56.400 -0.282 0.000 0.882 86 E CB 0.986 30.512 29.700 -0.290 0.000 1.039 86 E HN 0.131 nan 8.360 nan 0.000 0.418 87 P HA 0.294 nan 4.420 nan 0.000 0.305 87 P C -1.095 176.130 177.300 -0.125 0.000 1.378 87 P CA -0.828 62.177 63.100 -0.159 0.000 0.926 87 P CB 1.599 33.207 31.700 -0.152 0.000 1.051 88 K N 1.021 121.345 120.400 -0.127 0.000 2.316 88 K HA 0.686 5.006 4.320 -0.000 0.000 0.234 88 K C 0.816 177.426 176.600 0.017 0.000 1.054 88 K CA -0.273 55.983 56.287 -0.051 0.000 0.879 88 K CB 0.573 33.048 32.500 -0.042 0.000 1.252 88 K HN 0.806 nan 8.250 nan 0.000 0.471 89 G N -0.320 108.506 108.800 0.043 0.000 2.598 89 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 89 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 89 G C 0.914 175.883 174.900 0.115 0.000 1.289 89 G CA 0.612 45.764 45.100 0.087 0.000 0.926 89 G HN 0.372 nan 8.290 nan 0.000 0.567 90 V N -2.116 117.888 119.914 0.151 0.000 2.233 90 V HA -0.324 3.796 4.120 -0.000 0.000 0.252 90 V C 2.332 178.568 176.094 0.236 0.000 1.063 90 V CA 3.247 65.651 62.300 0.174 0.000 1.032 90 V CB -1.517 30.418 31.823 0.187 0.000 0.645 90 V HN 1.140 nan 8.190 nan 0.000 0.446 91 Y N 2.947 123.335 120.300 0.146 0.000 2.114 91 Y HA -0.119 4.431 4.550 -0.000 0.000 0.282 91 Y C 2.527 178.521 175.900 0.157 0.000 1.165 91 Y CA 1.636 59.845 58.100 0.181 0.000 1.148 91 Y CB -1.189 37.418 38.460 0.245 0.000 0.972 91 Y HN 0.238 nan 8.280 nan 0.000 0.504 92 G N -0.737 108.082 108.800 0.032 0.000 2.446 92 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 92 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 92 G C 1.996 176.872 174.900 -0.039 0.000 1.168 92 G CA 0.941 45.989 45.100 -0.086 0.000 0.771 92 G HN 0.653 nan 8.290 nan 0.000 0.551 93 G N 0.725 109.541 108.800 0.025 0.000 2.469 93 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 93 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 93 G C 1.705 176.632 174.900 0.045 0.000 1.136 93 G CA 1.029 46.148 45.100 0.031 0.000 0.759 93 G HN 0.326 nan 8.290 nan 0.000 0.562 94 L N 0.711 121.997 121.223 0.105 0.000 2.012 94 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 94 L C 3.179 180.145 176.870 0.160 0.000 1.073 94 L CA 1.027 55.997 54.840 0.217 0.000 0.748 94 L CB -0.958 41.257 42.059 0.260 0.000 0.891 94 L HN 0.156 nan 8.230 nan 0.000 0.431 95 V N -1.067 118.877 119.914 0.050 0.000 2.469 95 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 95 V C 2.303 178.407 176.094 0.017 0.000 1.064 95 V CA 1.619 63.945 62.300 0.044 0.000 1.066 95 V CB -0.770 31.053 31.823 -0.000 0.000 0.667 95 V HN 0.416 nan 8.190 nan 0.000 0.461 96 K N 0.606 120.997 120.400 -0.015 0.000 2.365 96 K HA 0.021 4.341 4.320 -0.000 0.000 0.197 96 K C 1.949 178.495 176.600 -0.091 0.000 1.042 96 K CA 1.113 57.374 56.287 -0.043 0.000 0.987 96 K CB 0.045 32.519 32.500 -0.043 0.000 0.779 96 K HN 0.623 nan 8.250 nan 0.000 0.484 97 S N -0.852 114.757 115.700 -0.151 0.000 2.512 97 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 97 S C -0.257 173.996 174.600 -0.579 0.000 1.006 97 S CA -0.391 57.591 58.200 -0.364 0.000 0.915 97 S CB 0.101 63.015 63.200 -0.477 0.000 0.824 97 S HN 0.036 nan 8.310 nan 0.000 0.497 98 Y N 0.900 121.207 120.300 0.012 0.000 2.376 98 Y HA 0.740 5.290 4.550 -0.000 0.000 0.340 98 Y C 1.145 177.047 175.900 0.004 0.000 0.965 98 Y CA -1.070 57.044 58.100 0.024 0.000 1.078 98 Y CB 1.297 39.785 38.460 0.046 0.000 1.193 98 Y HN 0.054 nan 8.280 nan 0.000 0.452 99 A N 2.780 125.696 122.820 0.161 0.000 1.877 99 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 99 A C -0.310 177.172 177.584 -0.169 0.000 1.186 99 A CA 1.670 53.683 52.037 -0.041 0.000 0.620 99 A CB -0.486 18.506 19.000 -0.014 0.000 0.822 99 A HN 0.661 nan 8.150 nan 0.000 0.443 100 Y N -1.391 118.948 120.300 0.066 0.000 2.524 100 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 100 Y C 0.049 175.992 175.900 0.070 0.000 1.012 100 Y CA -0.890 57.237 58.100 0.045 0.000 1.068 100 Y CB 1.505 39.971 38.460 0.009 0.000 1.249 100 Y HN 0.492 nan 8.280 nan 0.000 0.468 101 M N 1.358 121.078 119.600 0.200 0.000 2.833 101 M HA 0.856 5.335 4.480 -0.000 0.000 0.270 101 M C -1.955 174.232 176.300 -0.189 0.000 1.209 101 M CA -0.995 54.368 55.300 0.105 0.000 0.826 101 M CB 3.486 36.087 32.600 0.001 0.000 1.657 101 M HN 0.672 nan 8.290 nan 0.000 0.492 102 R N 0.562 120.920 120.500 -0.237 0.000 2.629 102 R HA 0.845 5.185 4.340 -0.000 0.000 0.266 102 R C -1.925 174.318 176.300 -0.095 0.000 1.051 102 R CA -0.588 55.272 56.100 -0.400 0.000 0.895 102 R CB 1.312 30.804 30.300 -1.347 0.000 1.246 102 R HN 1.065 nan 8.270 nan 0.000 0.459 103 N N 0.180 118.971 118.700 0.151 0.000 3.265 103 N HA 0.306 5.046 4.740 -0.000 0.000 0.235 103 N C -1.341 174.131 175.510 -0.063 0.000 1.343 103 N CA -0.546 52.513 53.050 0.015 0.000 0.904 103 N CB 1.481 39.928 38.487 -0.067 0.000 1.492 103 N HN 0.774 nan 8.380 nan 0.000 0.504 104 G N -0.625 108.021 108.800 -0.256 0.000 2.671 104 G HA2 0.703 4.663 3.960 -0.000 0.000 0.275 104 G HA3 0.703 4.663 3.960 -0.000 0.000 0.275 104 G C -1.642 172.761 174.900 -0.829 0.000 1.368 104 G CA -0.848 44.041 45.100 -0.350 0.000 1.044 104 G HN 0.505 nan 8.290 nan 0.000 0.543 105 W N -1.157 120.044 121.300 -0.166 0.000 2.915 105 W HA 0.469 5.129 4.660 -0.000 0.000 0.337 105 W C -1.273 175.113 176.519 -0.221 0.000 1.102 105 W CA -0.546 56.673 57.345 -0.209 0.000 1.224 105 W CB 2.416 31.700 29.460 -0.295 0.000 1.416 105 W HN 0.337 nan 8.180 nan 0.000 0.503 106 D N 2.404 122.848 120.400 0.074 0.000 2.460 106 D HA 0.438 5.078 4.640 -0.000 0.000 0.232 106 D C -1.236 175.039 176.300 -0.042 0.000 1.079 106 D CA -0.244 53.761 54.000 0.009 0.000 0.864 106 D CB 1.160 41.976 40.800 0.026 0.000 1.048 106 D HN 0.081 nan 8.370 nan 0.000 0.523 107 V N 3.406 123.221 119.914 -0.165 0.000 2.459 107 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 107 V C 0.127 175.945 176.094 -0.461 0.000 1.029 107 V CA -0.876 61.263 62.300 -0.270 0.000 0.874 107 V CB 1.723 33.402 31.823 -0.239 0.000 0.985 107 V HN 0.472 nan 8.190 nan 0.000 0.438 108 E N 3.379 123.299 120.200 -0.467 0.000 2.325 108 E HA 0.504 4.854 4.350 -0.000 0.000 0.248 108 E C -1.715 174.697 176.600 -0.313 0.000 0.912 108 E CA -0.376 55.729 56.400 -0.491 0.000 0.782 108 E CB 1.982 31.337 29.700 -0.574 0.000 1.264 108 E HN 0.529 nan 8.360 nan 0.000 0.417 109 V N 3.569 123.343 119.914 -0.233 0.000 2.407 109 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 109 V C 0.136 176.148 176.094 -0.137 0.000 1.037 109 V CA -0.198 61.993 62.300 -0.183 0.000 0.900 109 V CB 1.647 33.362 31.823 -0.179 0.000 0.983 109 V HN 0.649 nan 8.190 nan 0.000 0.459 110 T N 4.808 119.299 114.554 -0.105 0.000 2.934 110 T HA 0.568 4.918 4.350 -0.000 0.000 0.328 110 T C -0.099 174.585 174.700 -0.026 0.000 1.068 110 T CA -0.213 61.848 62.100 -0.064 0.000 1.018 110 T CB 0.576 69.402 68.868 -0.071 0.000 1.009 110 T HN 0.847 nan 8.240 nan 0.000 0.471 111 A N 4.982 127.782 122.820 -0.033 0.000 2.910 111 A HA 0.516 4.835 4.320 -0.000 0.000 0.316 111 A C 0.513 178.129 177.584 0.054 0.000 1.493 111 A CA -0.513 51.522 52.037 -0.002 0.000 1.150 111 A CB -0.225 18.762 19.000 -0.021 0.000 1.159 111 A HN 0.795 nan 8.150 nan 0.000 0.526 112 V N 3.791 123.736 119.914 0.051 0.000 2.415 112 V HA 0.558 4.678 4.120 -0.000 0.000 0.267 112 V C 0.765 176.897 176.094 0.062 0.000 1.042 112 V CA 1.008 63.336 62.300 0.046 0.000 1.000 112 V CB 0.285 32.118 31.823 0.017 0.000 1.015 112 V HN 0.815 nan 8.190 nan 0.000 0.478 113 G N 5.764 114.606 108.800 0.070 0.000 3.069 113 G HA2 0.394 4.354 3.960 -0.000 0.000 0.205 113 G HA3 0.394 4.354 3.960 -0.000 0.000 0.205 113 G C -0.263 174.671 174.900 0.056 0.000 1.771 113 G CA 0.053 45.192 45.100 0.065 0.000 0.739 113 G HN 1.091 nan 8.290 nan 0.000 0.784 114 N N -1.555 117.183 118.700 0.063 0.000 2.815 114 N HA 0.085 4.825 4.740 -0.000 0.000 0.253 114 N C 0.722 176.265 175.510 0.056 0.000 1.202 114 N CA -0.136 52.959 53.050 0.077 0.000 0.925 114 N CB 1.152 39.709 38.487 0.116 0.000 1.622 114 N HN 0.338 nan 8.380 nan 0.000 0.497 115 Q N 1.417 121.207 119.800 -0.017 0.000 2.585 115 Q HA -0.116 4.224 4.340 -0.000 0.000 0.219 115 Q C -0.302 175.494 176.000 -0.340 0.000 0.984 115 Q CA 1.456 57.147 55.803 -0.186 0.000 0.915 115 Q CB -0.505 28.053 28.738 -0.301 0.000 0.967 115 Q HN 0.740 nan 8.270 nan 0.000 0.530 116 F N 0.692 120.642 119.950 0.000 0.000 2.727 116 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 116 F C 0.417 176.207 175.800 -0.018 0.000 1.097 116 F CA -0.627 57.368 58.000 -0.008 0.000 1.330 116 F CB 0.248 39.241 39.000 -0.012 0.000 1.084 116 F HN 0.028 nan 8.300 nan 0.000 0.578 117 N N -0.411 118.348 118.700 0.099 0.000 2.483 117 N HA 0.475 5.215 4.740 -0.000 0.000 0.269 117 N C 0.504 176.025 175.510 0.018 0.000 1.209 117 N CA 0.001 53.068 53.050 0.027 0.000 0.969 117 N CB 0.874 39.350 38.487 -0.019 0.000 1.173 117 N HN 0.165 nan 8.380 nan 0.000 0.475 118 G N -1.203 107.596 108.800 -0.003 0.000 2.938 118 G HA2 0.741 4.701 3.960 -0.000 0.000 0.258 118 G HA3 0.741 4.701 3.960 -0.000 0.000 0.258 118 G C -0.318 174.617 174.900 0.059 0.000 1.356 118 G CA -0.298 44.819 45.100 0.029 0.000 1.052 118 G HN 0.782 nan 8.290 nan 0.000 0.550 119 G N -2.608 106.268 108.800 0.127 0.000 2.707 119 G HA2 0.380 4.340 3.960 -0.000 0.000 0.686 119 G HA3 0.380 4.340 3.960 -0.000 0.000 0.686 119 G C -0.376 174.787 174.900 0.439 0.000 1.315 119 G CA 0.134 45.413 45.100 0.298 0.000 0.832 119 G HN 2.310 nan 8.290 nan 0.000 0.573 120 C N 0.962 120.565 119.300 0.506 0.000 3.146 120 C HA 0.684 5.144 4.460 -0.000 0.000 0.405 120 C C -0.437 174.543 174.990 -0.016 0.000 1.012 120 C CA -0.762 58.385 59.018 0.216 0.000 1.217 120 C CB 0.245 28.038 27.740 0.087 0.000 1.599 120 C HN 1.047 nan 8.230 nan 0.000 0.567 121 L N 4.046 125.154 121.223 -0.192 0.000 2.352 121 L HA 0.766 5.106 4.340 -0.000 0.000 0.269 121 L C -0.493 176.405 176.870 0.046 0.000 1.034 121 L CA -0.777 53.904 54.840 -0.266 0.000 0.806 121 L CB 1.659 43.427 42.059 -0.486 0.000 1.244 121 L HN 0.677 nan 8.230 nan 0.000 0.447 122 L N 2.968 124.204 121.223 0.021 0.000 2.343 122 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 122 L C -0.943 175.869 176.870 -0.097 0.000 0.996 122 L CA -0.403 54.473 54.840 0.060 0.000 0.831 122 L CB 1.760 43.891 42.059 0.121 0.000 1.232 122 L HN 0.322 nan 8.230 nan 0.000 0.413 123 V N 5.271 125.106 119.914 -0.132 0.000 2.459 123 V HA 1.022 5.142 4.120 -0.000 0.000 0.295 123 V C -0.409 175.618 176.094 -0.112 0.000 1.029 123 V CA 0.537 62.758 62.300 -0.133 0.000 0.874 123 V CB 1.044 32.782 31.823 -0.142 0.000 0.985 123 V HN 1.246 nan 8.190 nan 0.000 0.438 124 A N 5.813 128.577 122.820 -0.094 0.000 2.569 124 A HA 0.967 5.287 4.320 -0.000 0.000 0.290 124 A C -1.745 175.811 177.584 -0.048 0.000 1.136 124 A CA -0.820 51.193 52.037 -0.039 0.000 0.710 124 A CB 1.861 20.871 19.000 0.017 0.000 1.303 124 A HN 0.974 nan 8.150 nan 0.000 0.413 125 L N 0.189 121.424 121.223 0.021 0.000 2.385 125 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 125 L C -0.881 176.216 176.870 0.379 0.000 0.990 125 L CA -0.468 54.446 54.840 0.123 0.000 0.821 125 L CB 2.160 44.171 42.059 -0.081 0.000 1.279 125 L HN 0.461 nan 8.230 nan 0.000 0.412 126 V N 3.287 123.389 119.914 0.313 0.000 2.656 126 V HA 0.568 4.688 4.120 -0.000 0.000 0.307 126 V C -2.387 173.663 176.094 -0.074 0.000 1.051 126 V CA -1.588 60.756 62.300 0.074 0.000 0.893 126 V CB 2.257 33.816 31.823 -0.440 0.000 0.999 126 V HN 0.567 nan 8.190 nan 0.000 0.426 127 P HA 0.257 nan 4.420 nan 0.000 0.287 127 P C -0.340 176.842 177.300 -0.197 0.000 1.294 127 P CA 0.222 63.046 63.100 -0.459 0.000 0.776 127 P CB 0.954 32.450 31.700 -0.339 0.000 0.889 128 E N 0.764 120.845 120.200 -0.198 0.000 2.297 128 E HA -0.234 4.116 4.350 -0.000 0.000 0.228 128 E C 0.152 176.707 176.600 -0.075 0.000 1.213 128 E CA 0.674 57.021 56.400 -0.088 0.000 0.712 128 E CB -2.140 27.550 29.700 -0.018 0.000 1.202 128 E HN 0.664 nan 8.360 nan 0.000 0.376 129 M N 0.184 119.716 119.600 -0.112 0.000 2.251 129 M HA 0.258 4.738 4.480 -0.000 0.000 0.346 129 M C 0.551 176.803 176.300 -0.080 0.000 1.499 129 M CA 0.678 55.909 55.300 -0.115 0.000 1.128 129 M CB 0.463 32.967 32.600 -0.162 0.000 1.809 129 M HN 0.206 nan 8.290 nan 0.000 0.464 130 G N 4.309 113.077 108.800 -0.053 0.000 4.766 130 G HA2 0.250 4.210 3.960 -0.000 0.000 0.331 130 G HA3 0.250 4.210 3.960 -0.000 0.000 0.331 130 G C -0.994 173.887 174.900 -0.032 0.000 1.473 130 G CA -0.292 44.786 45.100 -0.037 0.000 1.076 130 G HN 0.862 nan 8.290 nan 0.000 0.544 131 D N 0.269 120.642 120.400 -0.046 0.000 5.148 131 D HA -0.172 4.468 4.640 -0.000 0.000 0.234 131 D C 0.416 176.700 176.300 -0.026 0.000 1.348 131 D CA 0.784 54.761 54.000 -0.039 0.000 1.228 131 D CB -0.434 40.350 40.800 -0.028 0.000 0.664 131 D HN 0.495 nan 8.370 nan 0.000 0.328 132 I N 0.098 120.648 120.570 -0.032 0.000 2.713 132 I HA 0.448 4.618 4.170 -0.000 0.000 0.300 132 I C 1.228 177.349 176.117 0.007 0.000 1.009 132 I CA -0.546 60.749 61.300 -0.007 0.000 1.305 132 I CB 1.089 39.082 38.000 -0.011 0.000 1.430 132 I HN 0.255 nan 8.210 nan 0.000 0.546 133 S N 1.740 117.459 115.700 0.032 0.000 2.655 133 S HA 0.257 4.727 4.470 -0.000 0.000 0.265 133 S C 0.554 175.191 174.600 0.063 0.000 1.240 133 S CA 0.039 58.263 58.200 0.040 0.000 0.986 133 S CB 0.742 63.969 63.200 0.045 0.000 0.985 133 S HN 0.723 nan 8.310 nan 0.000 0.562 134 D N 0.262 120.708 120.400 0.076 0.000 2.117 134 D HA 0.003 4.643 4.640 -0.000 0.000 0.198 134 D C 2.324 178.754 176.300 0.218 0.000 0.982 134 D CA 1.239 55.314 54.000 0.124 0.000 0.828 134 D CB 0.008 40.882 40.800 0.124 0.000 0.967 134 D HN 0.495 nan 8.370 nan 0.000 0.464 135 R N 0.632 121.229 120.500 0.163 0.000 2.083 135 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 135 R C 1.585 178.029 176.300 0.239 0.000 1.137 135 R CA 1.392 57.583 56.100 0.151 0.000 0.951 135 R CB -0.357 29.964 30.300 0.035 0.000 0.851 135 R HN 0.438 nan 8.270 nan 0.000 0.434 136 E N 1.018 121.320 120.200 0.170 0.000 2.405 136 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 136 E C 0.657 177.369 176.600 0.186 0.000 1.149 136 E CA 0.435 56.939 56.400 0.173 0.000 0.933 136 E CB 0.082 29.855 29.700 0.122 0.000 1.028 136 E HN 0.287 nan 8.360 nan 0.000 0.487 137 K N -0.215 120.324 120.400 0.232 0.000 2.323 137 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 137 K C 0.951 177.645 176.600 0.158 0.000 1.043 137 K CA 0.340 56.696 56.287 0.115 0.000 0.997 137 K CB 0.045 32.546 32.500 0.002 0.000 0.807 137 K HN 0.159 nan 8.250 nan 0.000 0.497 138 Y N 1.766 122.163 120.300 0.163 0.000 2.333 138 Y HA -0.102 4.447 4.550 -0.000 0.000 0.290 138 Y C 1.178 177.146 175.900 0.113 0.000 1.144 138 Y CA 1.149 59.350 58.100 0.167 0.000 1.228 138 Y CB 0.125 38.665 38.460 0.133 0.000 0.985 138 Y HN 0.032 nan 8.280 nan 0.000 0.542 139 Q N -0.166 119.785 119.800 0.251 0.000 2.465 139 Q HA 0.132 4.472 4.340 -0.000 0.000 0.361 139 Q C 0.745 176.849 176.000 0.173 0.000 0.957 139 Q CA -0.149 55.755 55.803 0.169 0.000 1.065 139 Q CB 0.249 29.073 28.738 0.143 0.000 1.274 139 Q HN 0.329 nan 8.270 nan 0.000 0.421 140 L N -0.167 121.143 121.223 0.146 0.000 2.477 140 L HA -0.019 4.321 4.340 -0.000 0.000 0.220 140 L C 2.152 179.098 176.870 0.127 0.000 1.106 140 L CA 1.362 56.317 54.840 0.192 0.000 0.851 140 L CB 0.172 42.267 42.059 0.060 0.000 0.994 140 L HN 0.322 nan 8.230 nan 0.000 0.462 141 T N -3.294 111.219 114.554 -0.067 0.000 3.077 141 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 141 T C 1.670 176.353 174.700 -0.029 0.000 1.146 141 T CA 0.729 62.635 62.100 -0.323 0.000 1.091 141 T CB -0.558 68.148 68.868 -0.271 0.000 0.892 141 T HN 0.311 nan 8.240 nan 0.000 0.533 142 L N -0.940 120.264 121.223 -0.031 0.000 2.551 142 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 142 L C 0.161 176.870 176.870 -0.269 0.000 1.153 142 L CA 0.340 55.082 54.840 -0.164 0.000 0.851 142 L CB -0.581 41.273 42.059 -0.340 0.000 0.959 142 L HN 0.302 nan 8.230 nan 0.000 0.451 143 Y N -0.889 119.505 120.300 0.156 0.000 2.496 143 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 143 Y C -2.041 173.916 175.900 0.096 0.000 1.140 143 Y CA -3.298 54.887 58.100 0.141 0.000 1.166 143 Y CB 0.194 38.727 38.460 0.123 0.000 1.249 143 Y HN -0.259 nan 8.280 nan 0.000 0.479 144 P HA -0.025 nan 4.420 nan 0.000 0.257 144 P C -0.792 176.504 177.300 -0.007 0.000 1.189 144 P CA 0.949 63.988 63.100 -0.101 0.000 0.780 144 P CB -0.097 31.448 31.700 -0.258 0.000 0.772 145 H N 2.154 121.135 119.070 -0.147 0.000 2.931 145 H HA 0.740 5.295 4.556 -0.000 0.000 0.331 145 H C -1.296 173.858 175.328 -0.290 0.000 1.273 145 H CA -1.107 54.809 56.048 -0.220 0.000 1.171 145 H CB 1.874 31.480 29.762 -0.260 0.000 1.898 145 H HN 0.307 nan 8.280 nan 0.000 0.562 146 Q N 0.776 120.408 119.800 -0.280 0.000 2.518 146 Q HA 0.328 4.668 4.340 -0.000 0.000 0.254 146 Q C -2.094 173.727 176.000 -0.299 0.000 0.962 146 Q CA -0.474 55.134 55.803 -0.325 0.000 0.982 146 Q CB 1.941 30.560 28.738 -0.198 0.000 1.516 146 Q HN 0.408 nan 8.270 nan 0.000 0.426 147 F N 2.963 122.946 119.950 0.055 0.000 2.371 147 F HA 0.551 5.078 4.527 -0.000 0.000 0.329 147 F C 0.375 176.169 175.800 -0.011 0.000 1.107 147 F CA -0.461 57.552 58.000 0.022 0.000 1.137 147 F CB 0.867 39.892 39.000 0.042 0.000 1.214 147 F HN 0.344 nan 8.300 nan 0.000 0.536 148 I N 2.171 122.853 120.570 0.186 0.000 2.406 148 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 148 I C -0.787 175.397 176.117 0.111 0.000 0.999 148 I CA -0.541 60.812 61.300 0.088 0.000 1.124 148 I CB 1.796 39.798 38.000 0.003 0.000 1.289 148 I HN 0.645 nan 8.210 nan 0.000 0.441 149 N N 7.088 125.853 118.700 0.108 0.000 2.549 149 N HA 0.300 5.040 4.740 -0.000 0.000 0.290 149 N C -2.421 173.143 175.510 0.090 0.000 1.122 149 N CA -1.400 51.715 53.050 0.108 0.000 0.885 149 N CB 2.488 41.013 38.487 0.063 0.000 1.455 149 N HN 0.132 nan 8.380 nan 0.000 0.521 150 P HA -0.266 nan 4.420 nan 0.000 0.220 150 P C 0.981 178.285 177.300 0.006 0.000 1.155 150 P CA 1.727 64.871 63.100 0.073 0.000 0.880 150 P CB 0.122 31.877 31.700 0.091 0.000 0.790 151 R N -1.983 118.513 120.500 -0.006 0.000 2.120 151 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 151 R C 1.616 177.893 176.300 -0.037 0.000 1.123 151 R CA 1.879 57.949 56.100 -0.051 0.000 0.975 151 R CB -1.562 28.713 30.300 -0.042 0.000 0.866 151 R HN 0.108 nan 8.270 nan 0.000 0.446 152 T N 0.012 114.563 114.554 -0.005 0.000 3.252 152 T HA 0.074 4.424 4.350 -0.000 0.000 0.233 152 T C 0.233 174.939 174.700 0.010 0.000 0.975 152 T CA 0.702 62.804 62.100 0.003 0.000 1.318 152 T CB -0.132 68.747 68.868 0.018 0.000 1.014 152 T HN 0.573 nan 8.240 nan 0.000 0.418 153 N N -1.002 117.714 118.700 0.027 0.000 2.453 153 N HA 0.575 5.314 4.740 -0.000 0.000 0.290 153 N C 0.207 175.736 175.510 0.032 0.000 1.250 153 N CA -0.695 52.370 53.050 0.026 0.000 0.815 153 N CB 1.663 40.168 38.487 0.030 0.000 1.381 153 N HN -0.008 nan 8.380 nan 0.000 0.510 154 M N -0.660 118.952 119.600 0.020 0.000 2.653 154 M HA 0.282 4.762 4.480 -0.000 0.000 0.259 154 M C -0.623 175.678 176.300 0.002 0.000 1.244 154 M CA 0.674 55.985 55.300 0.019 0.000 1.163 154 M CB 0.742 33.347 32.600 0.009 0.000 1.309 154 M HN 0.708 nan 8.290 nan 0.000 0.509 155 T N 0.567 115.118 114.554 -0.006 0.000 2.885 155 T HA 0.791 5.140 4.350 -0.000 0.000 0.285 155 T C -0.955 173.734 174.700 -0.018 0.000 1.019 155 T CA -0.813 61.272 62.100 -0.025 0.000 1.010 155 T CB 1.835 70.687 68.868 -0.027 0.000 1.022 155 T HN 0.187 nan 8.240 nan 0.000 0.466 156 A N 1.939 124.733 122.820 -0.045 0.000 2.355 156 A HA 0.724 5.043 4.320 -0.000 0.000 0.317 156 A C -1.115 176.444 177.584 -0.043 0.000 1.094 156 A CA -0.678 51.333 52.037 -0.043 0.000 0.764 156 A CB 0.762 19.718 19.000 -0.074 0.000 1.230 156 A HN 1.040 nan 8.150 nan 0.000 0.448 157 H N 1.265 120.252 119.070 -0.139 0.000 2.689 157 H HA 0.733 5.289 4.556 -0.000 0.000 0.346 157 H C -1.441 173.750 175.328 -0.228 0.000 1.037 157 H CA -0.632 55.317 56.048 -0.165 0.000 1.234 157 H CB 1.023 30.702 29.762 -0.138 0.000 1.572 157 H HN 0.576 nan 8.280 nan 0.000 0.524 158 I N 4.416 125.013 120.570 0.045 0.000 2.569 158 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 158 I C -0.721 175.301 176.117 -0.158 0.000 1.088 158 I CA -0.543 60.677 61.300 -0.134 0.000 1.047 158 I CB 2.430 40.309 38.000 -0.201 0.000 1.237 158 I HN 0.552 nan 8.210 nan 0.000 0.421 159 T N 4.936 119.282 114.554 -0.346 0.000 2.855 159 T HA 0.685 5.035 4.350 -0.000 0.000 0.281 159 T C -0.770 173.759 174.700 -0.285 0.000 1.007 159 T CA -0.639 61.275 62.100 -0.311 0.000 1.009 159 T CB 2.456 71.057 68.868 -0.444 0.000 0.983 159 T HN 0.261 nan 8.240 nan 0.000 0.455 160 V N 4.409 124.178 119.914 -0.241 0.000 2.932 160 V HA 0.594 4.714 4.120 -0.000 0.000 0.307 160 V C -2.404 173.591 176.094 -0.165 0.000 1.147 160 V CA -2.236 59.888 62.300 -0.295 0.000 0.951 160 V CB 2.966 34.338 31.823 -0.752 0.000 1.031 160 V HN 0.706 nan 8.190 nan 0.000 0.426 161 P HA 0.207 nan 4.420 nan 0.000 0.279 161 P C -1.384 176.167 177.300 0.419 0.000 1.252 161 P CA -0.309 62.911 63.100 0.200 0.000 0.811 161 P CB 0.862 32.717 31.700 0.257 0.000 1.035 162 Y N 2.566 123.009 120.300 0.238 0.000 2.411 162 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 162 Y C -0.317 175.784 175.900 0.334 0.000 1.186 162 Y CA 0.097 58.404 58.100 0.346 0.000 1.381 162 Y CB 0.389 38.930 38.460 0.135 0.000 1.273 162 Y HN 0.324 nan 8.280 nan 0.000 0.546 163 V N 2.145 121.822 119.914 -0.395 0.000 3.160 163 V HA 1.088 5.208 4.120 -0.000 0.000 0.310 163 V C -0.235 175.500 176.094 -0.599 0.000 1.181 163 V CA -0.437 61.683 62.300 -0.299 0.000 1.047 163 V CB 1.392 33.145 31.823 -0.116 0.000 1.068 163 V HN 1.504 nan 8.190 nan 0.000 0.441 164 G N -0.650 108.020 108.800 -0.216 0.000 2.345 164 G HA2 0.440 4.400 3.960 -0.000 0.000 0.310 164 G HA3 0.440 4.400 3.960 -0.000 0.000 0.310 164 G C -0.191 174.702 174.900 -0.011 0.000 1.476 164 G CA 0.279 45.306 45.100 -0.122 0.000 0.978 164 G HN 2.061 nan 8.290 nan 0.000 0.656 165 V N -2.232 117.663 119.914 -0.033 0.000 3.510 165 V HA 0.305 4.425 4.120 -0.000 0.000 0.270 165 V C 0.589 176.706 176.094 0.037 0.000 1.201 165 V CA 1.095 63.391 62.300 -0.007 0.000 1.166 165 V CB -1.059 30.744 31.823 -0.033 0.000 0.825 165 V HN 0.481 nan 8.190 nan 0.000 0.484 166 N N 0.016 118.770 118.700 0.089 0.000 2.258 166 N HA 0.518 5.257 4.740 -0.000 0.000 0.299 166 N C 0.448 176.099 175.510 0.235 0.000 1.047 166 N CA -0.712 52.422 53.050 0.140 0.000 0.814 166 N CB 1.988 40.559 38.487 0.140 0.000 1.413 166 N HN 0.044 nan 8.380 nan 0.000 0.478 167 R N 1.134 121.736 120.500 0.169 0.000 2.127 167 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 167 R C -0.482 175.770 176.300 -0.079 0.000 1.134 167 R CA 1.704 57.866 56.100 0.103 0.000 0.975 167 R CB 0.046 30.423 30.300 0.129 0.000 0.865 167 R HN 0.565 nan 8.270 nan 0.000 0.447 168 Y N -0.850 119.442 120.300 -0.014 0.000 2.545 168 Y HA 0.359 4.909 4.550 -0.000 0.000 0.348 168 Y C -0.302 175.697 175.900 0.165 0.000 1.002 168 Y CA -1.237 56.839 58.100 -0.040 0.000 1.039 168 Y CB 1.993 40.409 38.460 -0.074 0.000 1.271 168 Y HN -0.084 nan 8.280 nan 0.000 0.467 169 D N 0.104 120.697 120.400 0.321 0.000 2.621 169 D HA 0.370 5.010 4.640 -0.000 0.000 0.255 169 D C -1.280 175.129 176.300 0.182 0.000 1.122 169 D CA -0.451 53.734 54.000 0.309 0.000 1.096 169 D CB 1.733 42.791 40.800 0.430 0.000 1.282 169 D HN 0.528 nan 8.370 nan 0.000 0.619 170 Q N 1.552 121.449 119.800 0.163 0.000 2.674 170 Q HA 0.161 4.501 4.340 -0.000 0.000 0.249 170 Q C -0.009 176.125 176.000 0.223 0.000 1.011 170 Q CA -0.633 55.200 55.803 0.050 0.000 0.734 170 Q CB 1.054 29.765 28.738 -0.045 0.000 1.201 170 Q HN 0.435 nan 8.270 nan 0.000 0.498 171 Y N 1.594 121.998 120.300 0.172 0.000 2.228 171 Y HA -0.232 4.318 4.550 -0.000 0.000 0.285 171 Y C 1.922 177.885 175.900 0.106 0.000 1.178 171 Y CA 1.144 59.349 58.100 0.174 0.000 1.202 171 Y CB -0.115 38.455 38.460 0.183 0.000 0.974 171 Y HN 0.423 nan 8.280 nan 0.000 0.527 172 K N 0.532 121.065 120.400 0.223 0.000 2.585 172 K HA -0.156 4.164 4.320 -0.000 0.000 0.194 172 K C 0.167 176.827 176.600 0.101 0.000 1.037 172 K CA 1.127 57.483 56.287 0.115 0.000 0.964 172 K CB -0.180 32.353 32.500 0.055 0.000 0.787 172 K HN 0.606 nan 8.250 nan 0.000 0.488 173 Q N -1.332 118.558 119.800 0.149 0.000 2.171 173 Q HA 0.085 4.425 4.340 -0.000 0.000 0.230 173 Q C -1.101 175.034 176.000 0.225 0.000 0.748 173 Q CA -0.593 55.292 55.803 0.136 0.000 1.003 173 Q CB -0.170 28.625 28.738 0.096 0.000 1.351 173 Q HN 0.116 nan 8.270 nan 0.000 0.368 174 H N -0.021 119.137 119.070 0.147 0.000 3.506 174 H HA 0.245 4.801 4.556 -0.000 0.000 0.424 174 H C -1.805 173.669 175.328 0.244 0.000 1.645 174 H CA -0.282 55.858 56.048 0.154 0.000 1.713 174 H CB 0.817 30.663 29.762 0.139 0.000 2.852 174 H HN 0.387 nan 8.280 nan 0.000 0.436 175 R N 5.104 125.393 120.500 -0.352 0.000 2.686 175 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 175 R C -2.122 173.949 176.300 -0.382 0.000 0.978 175 R CA -1.478 54.559 56.100 -0.106 0.000 0.897 175 R CB 1.708 31.957 30.300 -0.085 0.000 1.192 175 R HN 0.284 nan 8.270 nan 0.000 0.457 176 P HA 0.077 nan 4.420 nan 0.000 0.221 176 P C -0.739 176.358 177.300 -0.338 0.000 1.152 176 P CA 0.093 63.037 63.100 -0.260 0.000 0.851 176 P CB 0.324 31.835 31.700 -0.315 0.000 0.833 177 W N 0.831 122.177 121.300 0.076 0.000 2.287 177 W HA 0.346 5.006 4.660 -0.000 0.000 0.313 177 W C -0.130 176.331 176.519 -0.097 0.000 1.267 177 W CA 0.158 57.529 57.345 0.044 0.000 1.201 177 W CB 0.464 30.044 29.460 0.200 0.000 1.196 177 W HN -0.290 nan 8.180 nan 0.000 0.536 178 T N 4.989 119.641 114.554 0.163 0.000 2.892 178 T HA 0.235 4.585 4.350 -0.000 0.000 0.311 178 T C -0.990 173.704 174.700 -0.011 0.000 1.033 178 T CA -0.726 61.374 62.100 0.001 0.000 0.991 178 T CB 0.565 69.396 68.868 -0.061 0.000 0.981 178 T HN 0.216 nan 8.240 nan 0.000 0.457 179 L N 6.188 127.355 121.223 -0.092 0.000 2.313 179 L HA 0.703 5.043 4.340 -0.000 0.000 0.282 179 L C -0.096 176.696 176.870 -0.130 0.000 1.092 179 L CA -0.239 54.523 54.840 -0.129 0.000 0.831 179 L CB 0.286 42.222 42.059 -0.205 0.000 1.159 179 L HN 0.508 nan 8.230 nan 0.000 0.442 180 V N 4.726 124.563 119.914 -0.127 0.000 2.960 180 V HA 0.902 5.022 4.120 -0.000 0.000 0.315 180 V C -0.976 175.030 176.094 -0.147 0.000 1.087 180 V CA -0.562 61.658 62.300 -0.134 0.000 0.982 180 V CB 2.215 33.952 31.823 -0.143 0.000 1.039 180 V HN 0.574 nan 8.190 nan 0.000 0.437 181 V N 5.123 124.944 119.914 -0.155 0.000 2.733 181 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 181 V C -0.362 175.607 176.094 -0.208 0.000 1.084 181 V CA -0.240 61.971 62.300 -0.149 0.000 0.905 181 V CB 1.630 33.413 31.823 -0.067 0.000 1.010 181 V HN 1.190 nan 8.190 nan 0.000 0.424 182 M N 4.439 123.910 119.600 -0.215 0.000 2.501 182 M HA 0.783 5.263 4.480 -0.000 0.000 0.293 182 M C -1.759 174.392 176.300 -0.248 0.000 1.192 182 M CA -0.559 54.577 55.300 -0.272 0.000 0.886 182 M CB 2.360 34.805 32.600 -0.259 0.000 1.710 182 M HN 0.397 nan 8.290 nan 0.000 0.457 183 V N 4.344 124.112 119.914 -0.244 0.000 2.546 183 V HA 0.267 4.386 4.120 -0.000 0.000 0.284 183 V C 0.776 176.832 176.094 -0.064 0.000 1.050 183 V CA -0.188 62.038 62.300 -0.123 0.000 0.981 183 V CB 1.032 32.913 31.823 0.098 0.000 0.990 183 V HN 0.859 nan 8.190 nan 0.000 0.474 184 V N 1.186 121.151 119.914 0.085 0.000 3.359 184 V HA 0.644 4.764 4.120 -0.000 0.000 0.245 184 V C 0.709 176.991 176.094 0.313 0.000 1.247 184 V CA 0.603 63.053 62.300 0.251 0.000 1.145 184 V CB 0.244 32.167 31.823 0.167 0.000 0.906 184 V HN 0.836 nan 8.190 nan 0.000 0.464 185 A N 1.677 124.645 122.820 0.247 0.000 2.335 185 A HA 0.896 5.216 4.320 -0.000 0.000 0.304 185 A C -3.068 174.727 177.584 0.352 0.000 1.118 185 A CA -1.843 50.335 52.037 0.235 0.000 0.757 185 A CB 0.994 20.093 19.000 0.165 0.000 1.188 185 A HN 0.284 nan 8.150 nan 0.000 0.460 186 P HA 0.140 nan 4.420 nan 0.000 0.267 186 P C -0.067 177.344 177.300 0.185 0.000 1.200 186 P CA -0.325 62.958 63.100 0.305 0.000 0.772 186 P CB 0.393 32.200 31.700 0.180 0.000 0.855 187 L N 3.478 124.669 121.223 -0.053 0.000 2.584 187 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 187 L C -0.125 176.573 176.870 -0.287 0.000 1.195 187 L CA 1.232 55.723 54.840 -0.582 0.000 0.920 187 L CB -0.789 40.425 42.059 -1.408 0.000 1.173 187 L HN 0.315 nan 8.230 nan 0.000 0.489 188 T N 3.993 118.430 114.554 -0.195 0.000 2.907 188 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 188 T C 0.818 175.448 174.700 -0.117 0.000 1.004 188 T CA 0.083 62.123 62.100 -0.101 0.000 1.063 188 T CB 1.552 70.400 68.868 -0.032 0.000 0.992 188 T HN 0.813 nan 8.240 nan 0.000 0.483 189 T N 1.805 116.313 114.554 -0.076 0.000 2.964 189 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 189 T C 0.820 175.508 174.700 -0.020 0.000 0.982 189 T CA 0.022 62.084 62.100 -0.062 0.000 0.959 189 T CB -0.301 68.522 68.868 -0.075 0.000 1.141 189 T HN 0.729 nan 8.240 nan 0.000 0.494 190 N N 1.236 119.929 118.700 -0.012 0.000 1.955 190 N HA -0.200 4.540 4.740 -0.000 0.000 0.125 190 N C 1.176 176.675 175.510 -0.019 0.000 0.824 190 N CA 1.699 54.750 53.050 0.001 0.000 0.855 190 N CB -1.269 37.241 38.487 0.039 0.000 0.810 190 N HN 0.488 nan 8.380 nan 0.000 0.714 191 T N -1.868 112.668 114.554 -0.029 0.000 2.668 191 T HA 0.116 4.466 4.350 -0.000 0.000 0.262 191 T C 1.401 176.041 174.700 -0.100 0.000 1.045 191 T CA 1.878 63.938 62.100 -0.066 0.000 1.152 191 T CB -0.312 68.504 68.868 -0.087 0.000 0.864 191 T HN 0.811 nan 8.240 nan 0.000 0.419 192 A N 1.388 124.117 122.820 -0.153 0.000 2.630 192 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 192 A C 1.120 178.663 177.584 -0.068 0.000 1.267 192 A CA -0.180 51.735 52.037 -0.204 0.000 0.950 192 A CB -0.463 18.247 19.000 -0.484 0.000 1.144 192 A HN 0.569 nan 8.150 nan 0.000 0.527 193 G N -0.483 108.326 108.800 0.015 0.000 2.570 193 G HA2 0.498 4.458 3.960 -0.000 0.000 0.276 193 G HA3 0.498 4.458 3.960 -0.000 0.000 0.276 193 G C 0.275 175.187 174.900 0.019 0.000 1.346 193 G CA 0.183 45.323 45.100 0.067 0.000 1.034 193 G HN 0.879 nan 8.290 nan 0.000 0.512 194 A N -1.164 121.661 122.820 0.009 0.000 2.306 194 A HA 0.471 4.791 4.320 -0.000 0.000 0.314 194 A C 1.280 178.840 177.584 -0.039 0.000 1.164 194 A CA -0.398 51.636 52.037 -0.006 0.000 0.822 194 A CB 1.100 20.104 19.000 0.007 0.000 1.130 194 A HN 0.583 nan 8.150 nan 0.000 0.496 195 Q N 0.258 120.038 119.800 -0.033 0.000 2.096 195 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 195 Q C 0.713 176.673 176.000 -0.066 0.000 0.993 195 Q CA 1.961 57.737 55.803 -0.045 0.000 0.862 195 Q CB 0.003 28.725 28.738 -0.027 0.000 0.915 195 Q HN 0.887 nan 8.270 nan 0.000 0.416 196 Q N -1.096 118.675 119.800 -0.048 0.000 2.482 196 Q HA 0.447 4.787 4.340 -0.000 0.000 0.286 196 Q C -1.666 174.326 176.000 -0.014 0.000 1.007 196 Q CA -0.457 55.316 55.803 -0.050 0.000 0.801 196 Q CB 1.401 30.132 28.738 -0.011 0.000 1.455 196 Q HN 0.148 nan 8.270 nan 0.000 0.398 197 I N 2.148 122.728 120.570 0.017 0.000 2.389 197 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 197 I C -0.687 175.453 176.117 0.039 0.000 0.999 197 I CA -0.708 60.637 61.300 0.074 0.000 1.129 197 I CB 1.869 39.984 38.000 0.193 0.000 1.288 197 I HN 0.486 nan 8.210 nan 0.000 0.444 198 K N 5.117 125.539 120.400 0.038 0.000 2.297 198 K HA 0.444 4.764 4.320 -0.000 0.000 0.286 198 K C -1.060 175.505 176.600 -0.057 0.000 1.053 198 K CA -0.168 56.119 56.287 -0.001 0.000 0.940 198 K CB 0.968 33.589 32.500 0.201 0.000 1.019 198 K HN 0.283 nan 8.250 nan 0.000 0.475 199 V N 6.165 125.867 119.914 -0.353 0.000 2.347 199 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 199 V C -0.776 175.039 176.094 -0.466 0.000 1.021 199 V CA -0.734 61.340 62.300 -0.377 0.000 0.847 199 V CB 0.285 31.710 31.823 -0.663 0.000 0.990 199 V HN 0.611 nan 8.190 nan 0.000 0.444 200 Y N 2.163 122.351 120.300 -0.187 0.000 2.650 200 Y HA 0.865 5.415 4.550 -0.000 0.000 0.331 200 Y C 0.366 176.157 175.900 -0.181 0.000 1.082 200 Y CA -0.889 57.117 58.100 -0.156 0.000 1.171 200 Y CB 1.989 40.376 38.460 -0.121 0.000 1.326 200 Y HN 0.664 nan 8.280 nan 0.000 0.513 201 A N 1.407 124.231 122.820 0.007 0.000 2.449 201 A HA 0.617 4.936 4.320 -0.000 0.000 0.302 201 A C -1.653 175.840 177.584 -0.152 0.000 1.048 201 A CA -0.717 51.249 52.037 -0.117 0.000 0.708 201 A CB 1.284 20.194 19.000 -0.150 0.000 1.274 201 A HN 0.620 nan 8.150 nan 0.000 0.410 202 N N 1.464 119.982 118.700 -0.302 0.000 2.442 202 N HA 0.670 5.410 4.740 -0.000 0.000 0.274 202 N C -1.314 173.895 175.510 -0.501 0.000 1.002 202 N CA -0.175 52.582 53.050 -0.489 0.000 0.910 202 N CB 0.665 38.698 38.487 -0.757 0.000 1.244 202 N HN 0.587 nan 8.380 nan 0.000 0.492 203 I N 1.126 121.404 120.570 -0.487 0.000 2.892 203 I HA 0.761 4.931 4.170 -0.000 0.000 0.306 203 I C -0.488 175.425 176.117 -0.339 0.000 1.078 203 I CA -1.106 59.916 61.300 -0.463 0.000 1.032 203 I CB 2.183 39.760 38.000 -0.704 0.000 1.229 203 I HN 0.515 nan 8.210 nan 0.000 0.435 204 A N 5.087 127.850 122.820 -0.094 0.000 2.427 204 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 204 A C -2.885 174.668 177.584 -0.052 0.000 1.036 204 A CA -1.429 50.557 52.037 -0.085 0.000 0.701 204 A CB 1.609 20.509 19.000 -0.165 0.000 1.250 204 A HN 0.326 nan 8.150 nan 0.000 0.412 205 P HA 0.272 nan 4.420 nan 0.000 0.282 205 P C -0.079 177.004 177.300 -0.360 0.000 1.274 205 P CA 0.320 63.113 63.100 -0.511 0.000 0.770 205 P CB 1.049 32.215 31.700 -0.890 0.000 0.867 206 T N -0.349 113.988 114.554 -0.361 0.000 2.829 206 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 206 T C 0.594 175.216 174.700 -0.129 0.000 0.990 206 T CA -0.801 61.179 62.100 -0.200 0.000 1.028 206 T CB 0.290 69.068 68.868 -0.149 0.000 0.951 206 T HN 0.624 nan 8.240 nan 0.000 0.460 207 N N 1.403 120.071 118.700 -0.052 0.000 2.727 207 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 207 N C -0.115 175.482 175.510 0.146 0.000 1.040 207 N CA 0.592 53.677 53.050 0.059 0.000 0.712 207 N CB -1.144 37.371 38.487 0.045 0.000 0.912 207 N HN 1.055 nan 8.380 nan 0.000 0.545 208 V N 0.234 120.182 119.914 0.057 0.000 2.479 208 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 208 V C 0.210 176.321 176.094 0.029 0.000 1.031 208 V CA 0.022 62.375 62.300 0.088 0.000 1.038 208 V CB 0.856 32.741 31.823 0.103 0.000 0.981 208 V HN 0.335 nan 8.190 nan 0.000 0.478 209 H N 3.262 122.319 119.070 -0.021 0.000 2.572 209 H HA 0.828 5.384 4.556 -0.000 0.000 0.359 209 H C -0.149 175.227 175.328 0.081 0.000 1.134 209 H CA -0.101 55.957 56.048 0.017 0.000 1.187 209 H CB 2.074 31.854 29.762 0.030 0.000 1.597 209 H HN 0.950 nan 8.280 nan 0.000 0.524 210 V N -0.266 119.671 119.914 0.038 0.000 2.925 210 V HA 1.019 5.139 4.120 -0.000 0.000 0.311 210 V C -0.708 175.227 176.094 -0.265 0.000 1.104 210 V CA -0.898 61.319 62.300 -0.138 0.000 0.954 210 V CB 1.720 33.201 31.823 -0.570 0.000 1.022 210 V HN 0.991 nan 8.190 nan 0.000 0.427 211 A N 1.588 124.316 122.820 -0.154 0.000 2.549 211 A HA 0.952 5.271 4.320 -0.000 0.000 0.297 211 A C 0.280 177.934 177.584 0.117 0.000 1.061 211 A CA -0.263 51.694 52.037 -0.133 0.000 0.690 211 A CB 1.371 20.154 19.000 -0.361 0.000 1.287 211 A HN 2.861 nan 8.150 nan 0.000 0.402 212 G N 2.092 110.980 108.800 0.147 0.000 2.734 212 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.277 212 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.277 212 G C -0.227 174.837 174.900 0.273 0.000 1.099 212 G CA -0.009 45.218 45.100 0.210 0.000 1.218 212 G HN 1.296 nan 8.290 nan 0.000 0.554 213 E N 1.832 122.187 120.200 0.258 0.000 2.417 213 E HA 0.284 4.634 4.350 -0.000 0.000 0.261 213 E C 0.621 177.218 176.600 -0.005 0.000 1.000 213 E CA -0.041 56.407 56.400 0.081 0.000 0.919 213 E CB 1.232 30.974 29.700 0.070 0.000 0.955 213 E HN 0.534 nan 8.360 nan 0.000 0.455 214 L N 3.688 124.855 121.223 -0.094 0.000 2.439 214 L HA 0.385 4.725 4.340 -0.000 0.000 0.259 214 L C -1.306 175.518 176.870 -0.076 0.000 1.129 214 L CA -2.030 52.769 54.840 -0.068 0.000 0.803 214 L CB 0.239 42.248 42.059 -0.085 0.000 1.161 214 L HN 0.562 nan 8.230 nan 0.000 0.462 215 P HA 0.189 nan 4.420 nan 0.000 0.275 215 P C -1.043 176.225 177.300 -0.054 0.000 1.266 215 P CA -0.367 62.707 63.100 -0.043 0.000 0.793 215 P CB 1.482 33.165 31.700 -0.028 0.000 1.074 216 S N -1.483 114.190 115.700 -0.044 0.000 2.535 216 S HA 0.283 4.753 4.470 -0.000 0.000 0.272 216 S C 0.154 174.735 174.600 -0.032 0.000 1.149 216 S CA -0.763 57.410 58.200 -0.045 0.000 0.888 216 S CB 1.153 64.319 63.200 -0.057 0.000 1.110 216 S HN 0.399 nan 8.310 nan 0.000 0.463 217 K N 1.764 122.146 120.400 -0.030 0.000 2.354 217 K HA 0.221 4.541 4.320 -0.000 0.000 0.194 217 K C 0.558 177.146 176.600 -0.020 0.000 1.045 217 K CA 0.087 56.361 56.287 -0.022 0.000 1.026 217 K CB 0.399 32.887 32.500 -0.020 0.000 0.866 217 K HN 0.798 nan 8.250 nan 0.000 0.530 218 E N 0.000 120.186 120.200 -0.023 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 218 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440