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 3ext_1_A 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 0.000 176.029 176.000 0.049 0.000 1.003 4 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 4 Q CB 0.000 nan 28.738 nan 0.000 1.108 5 L N 2.285 123.525 121.223 0.029 0.000 2.453 5 L HA 0.560 4.900 4.340 0.001 0.000 0.261 5 L C -1.806 174.989 176.870 -0.125 0.000 1.179 5 L CA -1.821 53.019 54.840 0.000 0.000 0.813 5 L CB 0.963 43.046 42.059 0.039 0.000 1.110 5 L HN 0.541 nan 8.230 nan 0.000 0.466 6 P HA -0.037 nan 4.420 nan 0.000 0.263 6 P C -1.074 176.085 177.300 -0.235 0.000 1.175 6 P CA 0.348 63.215 63.100 -0.388 0.000 0.761 6 P CB 0.197 31.546 31.700 -0.586 0.000 0.794 7 N N 1.367 119.868 118.700 -0.331 0.000 2.525 7 N HA 0.248 4.988 4.740 0.001 0.000 0.271 7 N C -0.538 174.897 175.510 -0.126 0.000 1.194 7 N CA -0.586 52.317 53.050 -0.244 0.000 0.964 7 N CB 0.259 38.533 38.487 -0.355 0.000 1.126 7 N HN 0.300 nan 8.380 nan 0.000 0.452 8 L N 1.783 122.956 121.223 -0.083 0.000 2.264 8 L HA 0.262 4.603 4.340 0.001 0.000 0.289 8 L C -0.535 176.244 176.870 -0.152 0.000 1.044 8 L CA -0.108 54.678 54.840 -0.089 0.000 0.807 8 L CB 0.911 42.926 42.059 -0.073 0.000 1.192 8 L HN 0.527 nan 8.230 nan 0.000 0.425 9 Q N 3.775 123.480 119.800 -0.158 0.000 2.322 9 Q HA 0.531 4.871 4.340 0.001 0.000 0.265 9 Q C -1.689 174.212 176.000 -0.166 0.000 0.985 9 Q CA -0.660 55.057 55.803 -0.144 0.000 0.849 9 Q CB 2.144 30.832 28.738 -0.083 0.000 1.274 9 Q HN 0.618 nan 8.270 nan 0.000 0.449 10 V N 3.636 123.454 119.914 -0.161 0.000 2.370 10 V HA 0.728 4.849 4.120 0.001 0.000 0.279 10 V C -0.655 175.390 176.094 -0.082 0.000 1.029 10 V CA -0.295 61.923 62.300 -0.136 0.000 0.870 10 V CB 1.009 32.749 31.823 -0.138 0.000 0.984 10 V HN 0.901 nan 8.190 nan 0.000 0.451 11 A N 7.754 130.541 122.820 -0.055 0.000 2.309 11 A HA 0.659 4.980 4.320 0.001 0.000 0.290 11 A C -0.389 177.198 177.584 0.004 0.000 1.206 11 A CA -0.418 51.608 52.037 -0.019 0.000 0.850 11 A CB 0.080 19.073 19.000 -0.012 0.000 1.118 11 A HN 0.901 nan 8.150 nan 0.000 0.523 12 L N 3.223 124.473 121.223 0.044 0.000 2.272 12 L HA 0.323 4.663 4.340 0.001 0.000 0.284 12 L C -0.430 176.491 176.870 0.086 0.000 1.045 12 L CA -0.331 54.598 54.840 0.149 0.000 0.842 12 L CB 0.902 43.074 42.059 0.188 0.000 1.224 12 L HN 0.609 nan 8.230 nan 0.000 0.430 13 D N 0.352 120.691 120.400 -0.101 0.000 2.559 13 D HA 0.124 4.765 4.640 0.001 0.000 0.234 13 D C 0.296 176.501 176.300 -0.158 0.000 1.226 13 D CA -0.202 53.737 54.000 -0.102 0.000 0.830 13 D CB 0.180 40.920 40.800 -0.099 0.000 1.028 13 D HN 0.461 nan 8.370 nan 0.000 0.492 14 H N -0.327 118.747 119.070 0.007 0.000 2.771 14 H HA 0.142 4.699 4.556 0.001 0.000 0.364 14 H C 1.239 176.570 175.328 0.005 0.000 1.133 14 H CA 0.303 56.355 56.048 0.006 0.000 1.423 14 H CB 0.843 30.608 29.762 0.006 0.000 1.425 14 H HN -0.243 nan 8.280 nan 0.000 0.606 15 S N 0.826 116.594 115.700 0.113 0.000 2.605 15 S HA 0.026 4.497 4.470 0.001 0.000 0.217 15 S C -0.093 174.544 174.600 0.061 0.000 0.958 15 S CA -0.076 58.161 58.200 0.061 0.000 0.919 15 S CB -0.676 62.546 63.200 0.037 0.000 0.780 15 S HN 0.763 nan 8.310 nan 0.000 0.507 16 N N -0.761 117.989 118.700 0.084 0.000 2.708 16 N HA 0.300 5.041 4.740 0.001 0.000 0.257 16 N C 0.001 175.530 175.510 0.031 0.000 1.373 16 N CA -0.863 52.214 53.050 0.046 0.000 0.843 16 N CB 0.244 38.750 38.487 0.032 0.000 1.503 16 N HN -0.127 nan 8.380 nan 0.000 0.504 17 L N 0.844 122.073 121.223 0.009 0.000 2.027 17 L HA 0.006 4.346 4.340 0.001 0.000 0.206 17 L C 2.205 179.053 176.870 -0.036 0.000 1.074 17 L CA 2.003 56.839 54.840 -0.007 0.000 0.745 17 L CB -0.711 41.345 42.059 -0.005 0.000 0.898 17 L HN 0.866 nan 8.230 nan 0.000 0.433 18 K N -1.332 119.046 120.400 -0.036 0.000 2.097 18 K HA -0.077 4.244 4.320 0.001 0.000 0.206 18 K C 1.945 178.479 176.600 -0.110 0.000 1.049 18 K CA 1.505 57.760 56.287 -0.053 0.000 0.933 18 K CB -1.091 31.389 32.500 -0.033 0.000 0.717 18 K HN 0.345 nan 8.250 nan 0.000 0.442 19 G N 1.104 109.820 108.800 -0.139 0.000 2.404 19 G HA2 -0.189 3.771 3.960 0.001 0.000 0.215 19 G HA3 -0.189 3.771 3.960 0.001 0.000 0.215 19 G C 1.736 176.190 174.900 -0.743 0.000 1.174 19 G CA 0.853 45.750 45.100 -0.337 0.000 0.780 19 G HN 0.463 nan 8.290 nan 0.000 0.537 20 A N 0.968 123.499 122.820 -0.481 0.000 1.877 20 A HA 0.029 4.349 4.320 0.001 0.000 0.216 20 A C 2.346 179.827 177.584 -0.173 0.000 1.186 20 A CA 1.475 53.327 52.037 -0.309 0.000 0.620 20 A CB -0.318 18.672 19.000 -0.015 0.000 0.822 20 A HN 0.256 nan 8.150 nan 0.000 0.443 21 I N 0.310 120.816 120.570 -0.106 0.000 2.179 21 I HA -0.178 3.992 4.170 0.001 0.000 0.242 21 I C 2.562 178.654 176.117 -0.042 0.000 1.088 21 I CA 2.065 63.342 61.300 -0.038 0.000 1.357 21 I CB -2.043 35.940 38.000 -0.028 0.000 1.051 21 I HN 0.254 nan 8.210 nan 0.000 0.409 22 T N 1.468 115.970 114.554 -0.087 0.000 2.684 22 T HA -0.159 4.191 4.350 0.001 0.000 0.267 22 T C 2.047 176.712 174.700 -0.058 0.000 1.036 22 T CA 1.721 63.781 62.100 -0.065 0.000 1.148 22 T CB -0.390 68.433 68.868 -0.075 0.000 0.863 22 T HN 0.456 nan 8.240 nan 0.000 0.436 23 A N 1.483 124.229 122.820 -0.122 0.000 1.877 23 A HA 0.159 4.480 4.320 0.001 0.000 0.216 23 A C 2.681 180.258 177.584 -0.011 0.000 1.186 23 A CA 1.885 53.889 52.037 -0.056 0.000 0.620 23 A CB -1.214 17.762 19.000 -0.040 0.000 0.822 23 A HN 0.510 nan 8.150 nan 0.000 0.443 24 A N -0.490 122.329 122.820 -0.003 0.000 1.865 24 A HA -0.078 4.242 4.320 0.001 0.000 0.217 24 A C 2.241 179.910 177.584 0.141 0.000 1.191 24 A CA 2.023 54.077 52.037 0.029 0.000 0.623 24 A CB -1.122 17.944 19.000 0.110 0.000 0.826 24 A HN 0.453 nan 8.150 nan 0.000 0.444 25 V N 0.992 121.027 119.914 0.202 0.000 2.407 25 V HA -0.254 3.866 4.120 0.001 0.000 0.248 25 V C 3.010 179.182 176.094 0.131 0.000 1.055 25 V CA 2.410 64.844 62.300 0.223 0.000 1.049 25 V CB -0.968 30.910 31.823 0.091 0.000 0.662 25 V HN 0.852 nan 8.190 nan 0.000 0.455 26 S N 0.828 116.565 115.700 0.062 0.000 2.399 26 S HA -0.125 4.345 4.470 0.001 0.000 0.231 26 S C 1.705 176.320 174.600 0.026 0.000 1.022 26 S CA 1.709 59.930 58.200 0.035 0.000 0.983 26 S CB -0.223 62.987 63.200 0.017 0.000 0.803 26 S HN 0.735 nan 8.310 nan 0.000 0.480 27 V N -2.244 117.674 119.914 0.006 0.000 3.477 27 V HA 0.591 4.712 4.120 0.001 0.000 0.297 27 V C 2.060 178.110 176.094 -0.074 0.000 1.433 27 V CA 0.335 62.615 62.300 -0.033 0.000 1.052 27 V CB -0.619 31.168 31.823 -0.061 0.000 0.895 27 V HN 0.369 nan 8.190 nan 0.000 0.438 28 G N 1.670 110.427 108.800 -0.070 0.000 2.446 28 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 28 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 28 G C 1.184 176.001 174.900 -0.138 0.000 1.168 28 G CA 1.341 46.261 45.100 -0.299 0.000 0.771 28 G HN 0.548 nan 8.290 nan 0.000 0.551 29 N N 0.667 119.397 118.700 0.050 0.000 2.520 29 N HA -0.008 4.733 4.740 0.001 0.000 0.185 29 N C 1.684 177.191 175.510 -0.005 0.000 1.068 29 N CA 0.656 53.735 53.050 0.049 0.000 0.911 29 N CB 0.099 38.631 38.487 0.076 0.000 0.961 29 N HN 0.307 nan 8.380 nan 0.000 0.446 30 E N -0.286 119.895 120.200 -0.033 0.000 2.481 30 E HA 0.085 4.436 4.350 0.001 0.000 0.198 30 E C 0.382 176.947 176.600 -0.060 0.000 1.027 30 E CA 0.023 56.404 56.400 -0.032 0.000 0.900 30 E CB 0.424 30.113 29.700 -0.019 0.000 0.993 30 E HN 0.219 nan 8.360 nan 0.000 0.482 31 V N -2.098 117.751 119.914 -0.109 0.000 3.046 31 V HA 0.434 4.554 4.120 0.001 0.000 0.316 31 V C 0.430 176.434 176.094 -0.151 0.000 1.104 31 V CA -0.779 61.437 62.300 -0.139 0.000 1.006 31 V CB 2.277 33.985 31.823 -0.191 0.000 1.058 31 V HN -0.262 nan 8.190 nan 0.000 0.440 32 D N 0.559 120.868 120.400 -0.152 0.000 2.338 32 D HA 0.212 4.853 4.640 0.001 0.000 0.208 32 D C 0.184 176.356 176.300 -0.213 0.000 0.997 32 D CA 1.125 55.031 54.000 -0.156 0.000 0.880 32 D CB 1.368 42.086 40.800 -0.137 0.000 0.980 32 D HN 0.420 nan 8.370 nan 0.000 0.509 33 V N 1.652 121.428 119.914 -0.229 0.000 2.808 33 V HA 0.369 4.490 4.120 0.001 0.000 0.308 33 V C -0.522 175.425 176.094 -0.245 0.000 1.099 33 V CA -0.736 61.404 62.300 -0.266 0.000 0.920 33 V CB 2.960 34.652 31.823 -0.218 0.000 1.014 33 V HN -0.101 nan 8.190 nan 0.000 0.425 34 I N 3.523 123.935 120.570 -0.263 0.000 2.406 34 I HA 0.519 4.689 4.170 0.001 0.000 0.290 34 I C -0.214 175.819 176.117 -0.140 0.000 0.999 34 I CA -0.324 60.837 61.300 -0.232 0.000 1.124 34 I CB 1.880 39.677 38.000 -0.339 0.000 1.289 34 I HN 0.727 nan 8.210 nan 0.000 0.441 35 E N 6.030 126.181 120.200 -0.082 0.000 2.176 35 E HA 0.589 4.940 4.350 0.001 0.000 0.267 35 E C -1.002 175.598 176.600 -0.000 0.000 0.893 35 E CA -0.871 55.513 56.400 -0.027 0.000 0.761 35 E CB 1.898 31.599 29.700 0.001 0.000 1.133 35 E HN 0.721 nan 8.360 nan 0.000 0.409 36 A N 3.890 126.717 122.820 0.012 0.000 2.410 36 A HA 0.458 4.778 4.320 0.001 0.000 0.292 36 A C 0.511 178.115 177.584 0.033 0.000 1.232 36 A CA 0.250 52.305 52.037 0.029 0.000 0.893 36 A CB 0.225 19.241 19.000 0.026 0.000 1.131 36 A HN 0.647 nan 8.150 nan 0.000 0.530 37 G N 1.586 110.409 108.800 0.039 0.000 2.539 37 G HA2 0.379 4.339 3.960 0.001 0.000 0.258 37 G HA3 0.379 4.339 3.960 0.001 0.000 0.258 37 G C 0.878 175.793 174.900 0.025 0.000 1.202 37 G CA 0.315 45.435 45.100 0.033 0.000 0.851 37 G HN 0.611 nan 8.290 nan 0.000 0.556 38 T N 0.861 115.426 114.554 0.017 0.000 2.788 38 T HA -0.166 4.185 4.350 0.001 0.000 0.268 38 T C 2.601 177.299 174.700 -0.003 0.000 1.044 38 T CA 1.249 63.349 62.100 0.000 0.000 1.139 38 T CB -0.197 68.658 68.868 -0.021 0.000 0.867 38 T HN 0.175 nan 8.240 nan 0.000 0.454 39 V N 0.728 120.641 119.914 -0.001 0.000 2.332 39 V HA -0.232 3.889 4.120 0.001 0.000 0.248 39 V C 2.824 178.924 176.094 0.012 0.000 1.055 39 V CA 1.580 63.879 62.300 -0.002 0.000 1.038 39 V CB -0.783 31.035 31.823 -0.008 0.000 0.651 39 V HN 0.674 nan 8.190 nan 0.000 0.450 40 C N -0.453 118.863 119.300 0.026 0.000 2.476 40 C HA -0.058 4.402 4.460 0.001 0.000 0.278 40 C C 2.630 177.638 174.990 0.029 0.000 1.274 40 C CA 0.852 59.896 59.018 0.044 0.000 1.713 40 C CB -1.067 26.719 27.740 0.076 0.000 2.039 40 C HN 0.563 nan 8.230 nan 0.000 0.484 41 L N 0.521 121.757 121.223 0.022 0.000 2.042 41 L HA -0.185 4.156 4.340 0.001 0.000 0.210 41 L C 2.507 179.381 176.870 0.007 0.000 1.076 41 L CA 1.498 56.346 54.840 0.014 0.000 0.749 41 L CB -0.657 41.409 42.059 0.011 0.000 0.893 41 L HN 0.409 nan 8.230 nan 0.000 0.432 42 L N -1.015 120.210 121.223 0.002 0.000 2.201 42 L HA -0.186 4.155 4.340 0.001 0.000 0.212 42 L C 2.762 179.633 176.870 0.002 0.000 1.105 42 L CA 0.789 55.627 54.840 -0.003 0.000 0.775 42 L CB -0.396 41.657 42.059 -0.010 0.000 0.913 42 L HN 0.350 nan 8.230 nan 0.000 0.440 43 Q N -0.586 119.219 119.800 0.008 0.000 2.123 43 Q HA -0.066 4.275 4.340 0.001 0.000 0.196 43 Q C 2.136 178.143 176.000 0.010 0.000 0.958 43 Q CA 1.858 57.668 55.803 0.011 0.000 0.841 43 Q CB 0.167 28.916 28.738 0.019 0.000 0.915 43 Q HN 0.547 nan 8.270 nan 0.000 0.455 44 V N -4.578 115.344 119.914 0.013 0.000 3.604 44 V HA 0.523 4.643 4.120 0.001 0.000 0.277 44 V C 0.778 176.877 176.094 0.008 0.000 1.399 44 V CA 0.699 63.006 62.300 0.011 0.000 1.034 44 V CB 0.315 32.147 31.823 0.014 0.000 0.824 44 V HN 0.309 nan 8.190 nan 0.000 0.439 45 G N 1.510 110.314 108.800 0.008 0.000 2.760 45 G HA2 -0.177 3.783 3.960 0.001 0.000 0.246 45 G HA3 -0.177 3.783 3.960 0.001 0.000 0.246 45 G C 0.498 175.402 174.900 0.007 0.000 1.359 45 G CA 0.426 45.529 45.100 0.005 0.000 0.861 45 G HN 1.575 nan 8.290 nan 0.000 0.541 46 S N -1.001 114.702 115.700 0.006 0.000 2.603 46 S HA 0.117 4.587 4.470 0.001 0.000 0.220 46 S C 1.558 176.162 174.600 0.006 0.000 0.967 46 S CA 1.349 59.553 58.200 0.007 0.000 0.920 46 S CB 0.392 63.596 63.200 0.006 0.000 0.773 46 S HN 0.805 nan 8.310 nan 0.000 0.529 47 E N 0.716 120.918 120.200 0.004 0.000 2.204 47 E HA -0.126 4.224 4.350 0.001 0.000 0.195 47 E C 1.809 178.411 176.600 0.005 0.000 0.990 47 E CA 0.821 57.222 56.400 0.003 0.000 0.821 47 E CB -0.204 29.496 29.700 -0.000 0.000 0.750 47 E HN 0.508 nan 8.360 nan 0.000 0.477 48 L N 0.324 121.552 121.223 0.008 0.000 2.043 48 L HA -0.195 4.146 4.340 0.001 0.000 0.212 48 L C 2.120 179.001 176.870 0.018 0.000 1.075 48 L CA 1.466 56.314 54.840 0.014 0.000 0.752 48 L CB -0.544 41.526 42.059 0.018 0.000 0.891 48 L HN 0.017 nan 8.230 nan 0.000 0.432 49 V N -0.341 119.582 119.914 0.015 0.000 2.343 49 V HA -0.310 3.810 4.120 0.001 0.000 0.247 49 V C 2.602 178.704 176.094 0.013 0.000 1.051 49 V CA 2.076 64.385 62.300 0.014 0.000 1.036 49 V CB -0.648 31.181 31.823 0.010 0.000 0.654 49 V HN 0.591 nan 8.190 nan 0.000 0.451 50 E N -0.163 120.041 120.200 0.007 0.000 2.106 50 E HA -0.165 4.185 4.350 0.001 0.000 0.192 50 E C 2.171 178.771 176.600 -0.000 0.000 0.984 50 E CA 1.308 57.709 56.400 0.002 0.000 0.806 50 E CB 0.048 29.747 29.700 -0.002 0.000 0.750 50 E HN 0.439 nan 8.360 nan 0.000 0.458 51 V N 1.189 121.104 119.914 0.002 0.000 2.343 51 V HA -0.263 3.857 4.120 0.001 0.000 0.247 51 V C 2.381 178.482 176.094 0.012 0.000 1.051 51 V CA 1.423 63.720 62.300 -0.004 0.000 1.036 51 V CB -0.422 31.399 31.823 -0.003 0.000 0.654 51 V HN 0.338 nan 8.190 nan 0.000 0.451 52 L N -0.322 120.933 121.223 0.053 0.000 2.046 52 L HA -0.165 4.176 4.340 0.001 0.000 0.208 52 L C 2.759 179.716 176.870 0.144 0.000 1.077 52 L CA 1.495 56.420 54.840 0.142 0.000 0.747 52 L CB -0.582 41.548 42.059 0.120 0.000 0.896 52 L HN 0.273 nan 8.230 nan 0.000 0.432 53 R N 0.160 120.697 120.500 0.061 0.000 2.073 53 R HA -0.162 4.178 4.340 0.001 0.000 0.234 53 R C 2.504 178.806 176.300 0.005 0.000 1.134 53 R CA 2.077 58.198 56.100 0.036 0.000 0.952 53 R CB -0.950 29.354 30.300 0.008 0.000 0.850 53 R HN 0.212 nan 8.270 nan 0.000 0.433 54 S N -0.429 115.255 115.700 -0.025 0.000 2.368 54 S HA -0.046 4.424 4.470 0.001 0.000 0.225 54 S C 1.898 176.414 174.600 -0.141 0.000 1.030 54 S CA 1.320 59.481 58.200 -0.065 0.000 0.999 54 S CB -0.241 62.924 63.200 -0.059 0.000 0.844 54 S HN 0.408 nan 8.310 nan 0.000 0.459 55 L N -0.632 120.459 121.223 -0.220 0.000 2.141 55 L HA 0.087 4.427 4.340 0.001 0.000 0.209 55 L C 0.024 176.376 176.870 -0.864 0.000 1.094 55 L CA 0.787 55.290 54.840 -0.561 0.000 0.763 55 L CB -0.131 41.496 42.059 -0.721 0.000 0.908 55 L HN 0.296 nan 8.230 nan 0.000 0.437 56 F N -0.724 119.199 119.950 -0.045 0.000 2.531 56 F HA 0.304 4.831 4.527 0.001 0.000 0.333 56 F C -1.526 174.240 175.800 -0.055 0.000 1.292 56 F CA -2.157 55.812 58.000 -0.052 0.000 1.184 56 F CB 0.194 39.157 39.000 -0.062 0.000 1.426 56 F HN -0.178 nan 8.300 nan 0.000 0.559 57 P HA -0.156 nan 4.420 nan 0.000 0.218 57 P C 0.426 177.736 177.300 0.017 0.000 1.148 57 P CA 1.601 64.709 63.100 0.013 0.000 0.822 57 P CB 0.502 32.194 31.700 -0.012 0.000 0.784 58 D N -1.536 118.882 120.400 0.031 0.000 2.433 58 D HA 0.076 4.716 4.640 0.001 0.000 0.211 58 D C 0.629 176.918 176.300 -0.018 0.000 1.114 58 D CA 0.107 54.110 54.000 0.005 0.000 0.837 58 D CB 0.362 41.168 40.800 0.009 0.000 0.984 58 D HN 0.106 nan 8.370 nan 0.000 0.505 59 K N 0.821 121.216 120.400 -0.008 0.000 2.154 59 K HA 0.336 4.657 4.320 0.001 0.000 0.264 59 K C 0.053 176.551 176.600 -0.170 0.000 1.008 59 K CA -0.380 55.856 56.287 -0.085 0.000 0.937 59 K CB 0.919 33.369 32.500 -0.083 0.000 1.002 59 K HN -0.138 nan 8.250 nan 0.000 0.469 60 I N 4.370 124.770 120.570 -0.283 0.000 2.556 60 I HA 0.097 4.267 4.170 0.001 0.000 0.284 60 I C 0.064 175.927 176.117 -0.424 0.000 1.114 60 I CA 0.224 61.236 61.300 -0.479 0.000 1.418 60 I CB 0.281 37.793 38.000 -0.814 0.000 1.394 60 I HN 0.342 nan 8.210 nan 0.000 0.552 61 I N 6.788 127.132 120.570 -0.376 0.000 2.406 61 I HA 0.342 4.512 4.170 0.001 0.000 0.290 61 I C -0.580 175.423 176.117 -0.191 0.000 0.999 61 I CA -0.784 60.380 61.300 -0.225 0.000 1.124 61 I CB 1.996 39.929 38.000 -0.111 0.000 1.289 61 I HN 0.182 nan 8.210 nan 0.000 0.441 62 V N 5.394 125.250 119.914 -0.096 0.000 2.398 62 V HA 0.535 4.655 4.120 0.001 0.000 0.286 62 V C 0.338 176.452 176.094 0.034 0.000 1.026 62 V CA -0.598 61.720 62.300 0.029 0.000 0.868 62 V CB 1.590 33.479 31.823 0.111 0.000 0.982 62 V HN 0.821 nan 8.190 nan 0.000 0.443 63 A N 2.991 125.844 122.820 0.055 0.000 2.341 63 A HA 0.455 4.775 4.320 0.001 0.000 0.326 63 A C -0.001 177.614 177.584 0.051 0.000 1.402 63 A CA -0.355 51.708 52.037 0.042 0.000 0.957 63 A CB 0.048 19.068 19.000 0.033 0.000 1.151 63 A HN 0.794 nan 8.150 nan 0.000 0.533 64 D N 3.340 123.767 120.400 0.045 0.000 2.551 64 D HA 0.117 4.757 4.640 0.001 0.000 0.223 64 D C 1.445 177.756 176.300 0.019 0.000 1.144 64 D CA 0.658 54.683 54.000 0.042 0.000 1.025 64 D CB 0.263 41.094 40.800 0.051 0.000 1.085 64 D HN 0.495 nan 8.370 nan 0.000 0.506 65 T N -0.729 113.831 114.554 0.009 0.000 3.065 65 T HA 0.025 4.375 4.350 0.001 0.000 0.252 65 T C 0.979 175.662 174.700 -0.029 0.000 1.099 65 T CA -0.320 61.775 62.100 -0.008 0.000 1.063 65 T CB -0.277 68.588 68.868 -0.005 0.000 0.948 65 T HN 0.376 nan 8.240 nan 0.000 0.506 66 K N 0.464 120.843 120.400 -0.033 0.000 3.278 66 K HA -0.171 4.149 4.320 0.001 0.000 0.270 66 K C 0.155 176.716 176.600 -0.065 0.000 0.955 66 K CA 0.071 56.319 56.287 -0.064 0.000 0.723 66 K CB -2.480 29.955 32.500 -0.109 0.000 1.382 66 K HN 0.661 nan 8.250 nan 0.000 0.461 67 C N 0.076 119.347 119.300 -0.049 0.000 2.590 67 C HA 0.249 4.710 4.460 0.001 0.000 0.411 67 C C 1.771 176.733 174.990 -0.046 0.000 1.420 67 C CA 0.532 59.526 59.018 -0.041 0.000 1.643 67 C CB -0.225 27.497 27.740 -0.030 0.000 2.528 67 C HN 0.630 nan 8.230 nan 0.000 0.606 68 A N 3.502 126.300 122.820 -0.037 0.000 2.229 68 A HA 0.350 4.670 4.320 0.001 0.000 0.211 68 A C 0.391 177.968 177.584 -0.012 0.000 1.193 68 A CA 0.516 52.537 52.037 -0.028 0.000 0.879 68 A CB 0.034 19.016 19.000 -0.029 0.000 0.911 68 A HN 0.883 nan 8.150 nan 0.000 0.492 69 D N -3.735 116.658 120.400 -0.011 0.000 2.692 69 D HA 0.452 5.092 4.640 0.001 0.000 0.290 69 D C -0.213 176.085 176.300 -0.004 0.000 1.281 69 D CA 0.503 54.501 54.000 -0.003 0.000 0.804 69 D CB 1.231 42.030 40.800 -0.003 0.000 1.331 69 D HN 0.861 nan 8.370 nan 0.000 0.432 70 A N 0.200 123.020 122.820 0.000 0.000 2.745 70 A HA -0.111 4.209 4.320 0.001 0.000 0.296 70 A C 1.512 179.096 177.584 0.000 0.000 1.500 70 A CA 2.076 54.113 52.037 0.001 0.000 0.766 70 A CB -2.128 16.872 19.000 -0.001 0.000 1.030 70 A HN 0.788 nan 8.150 nan 0.000 0.489 71 G N -0.063 108.738 108.800 0.001 0.000 2.446 71 G HA2 0.027 3.988 3.960 0.001 0.000 0.217 71 G HA3 0.027 3.988 3.960 0.001 0.000 0.217 71 G C 1.698 176.600 174.900 0.003 0.000 1.168 71 G CA 1.425 46.525 45.100 0.000 0.000 0.771 71 G HN 1.650 nan 8.290 nan 0.000 0.551 72 G N -0.073 108.730 108.800 0.006 0.000 2.418 72 G HA2 -0.127 3.834 3.960 0.001 0.000 0.217 72 G HA3 -0.127 3.834 3.960 0.001 0.000 0.217 72 G C 1.851 176.755 174.900 0.007 0.000 1.158 72 G CA 1.770 46.875 45.100 0.007 0.000 0.771 72 G HN 0.400 nan 8.290 nan 0.000 0.545 73 T N 0.742 115.299 114.554 0.005 0.000 2.701 73 T HA -0.092 4.258 4.350 0.001 0.000 0.263 73 T C 2.587 177.289 174.700 0.004 0.000 1.040 73 T CA 1.290 63.393 62.100 0.004 0.000 1.147 73 T CB -0.293 68.576 68.868 0.003 0.000 0.865 73 T HN 0.054 nan 8.240 nan 0.000 0.426 74 V N 1.761 121.677 119.914 0.002 0.000 2.343 74 V HA -0.144 3.976 4.120 0.001 0.000 0.247 74 V C 2.881 178.979 176.094 0.006 0.000 1.051 74 V CA 1.651 63.953 62.300 0.002 0.000 1.036 74 V CB -1.229 30.593 31.823 -0.002 0.000 0.654 74 V HN 0.519 nan 8.190 nan 0.000 0.451 75 A N -0.092 122.732 122.820 0.008 0.000 1.877 75 A HA -0.273 4.047 4.320 0.001 0.000 0.216 75 A C 2.356 179.949 177.584 0.015 0.000 1.186 75 A CA 2.248 54.294 52.037 0.014 0.000 0.620 75 A CB -0.502 18.507 19.000 0.014 0.000 0.822 75 A HN 0.524 nan 8.150 nan 0.000 0.443 76 K N -0.471 119.936 120.400 0.012 0.000 2.057 76 K HA -0.205 4.115 4.320 0.001 0.000 0.207 76 K C 1.721 178.327 176.600 0.009 0.000 1.049 76 K CA 1.625 57.919 56.287 0.011 0.000 0.931 76 K CB -0.235 32.270 32.500 0.009 0.000 0.714 76 K HN 0.406 nan 8.250 nan 0.000 0.440 77 N N 1.230 119.934 118.700 0.008 0.000 2.149 77 N HA -0.156 4.585 4.740 0.001 0.000 0.188 77 N C 1.335 176.850 175.510 0.008 0.000 1.019 77 N CA 1.246 54.300 53.050 0.006 0.000 0.857 77 N CB -0.356 38.134 38.487 0.005 0.000 0.997 77 N HN 0.341 nan 8.380 nan 0.000 0.426 78 N N 0.235 118.941 118.700 0.011 0.000 2.368 78 N HA 0.079 4.819 4.740 0.001 0.000 0.176 78 N C 1.567 177.085 175.510 0.014 0.000 1.021 78 N CA 0.630 53.688 53.050 0.013 0.000 0.888 78 N CB 0.056 38.554 38.487 0.018 0.000 0.995 78 N HN 0.170 nan 8.380 nan 0.000 0.437 79 A N 1.487 124.317 122.820 0.017 0.000 1.898 79 A HA -0.097 4.224 4.320 0.001 0.000 0.216 79 A C 2.422 180.013 177.584 0.010 0.000 1.181 79 A CA 1.604 53.651 52.037 0.017 0.000 0.620 79 A CB -0.871 18.142 19.000 0.022 0.000 0.819 79 A HN 0.195 nan 8.150 nan 0.000 0.442 80 V N -2.556 117.363 119.914 0.009 0.000 2.720 80 V HA -0.146 3.974 4.120 0.001 0.000 0.256 80 V C 1.970 178.066 176.094 0.003 0.000 1.082 80 V CA 1.867 64.170 62.300 0.005 0.000 1.101 80 V CB -0.916 30.910 31.823 0.004 0.000 0.693 80 V HN 0.441 nan 8.190 nan 0.000 0.479 81 R N 1.199 121.702 120.500 0.004 0.000 2.276 81 R HA 0.242 4.583 4.340 0.001 0.000 0.203 81 R C 1.839 178.139 176.300 0.000 0.000 1.017 81 R CA 0.912 57.014 56.100 0.002 0.000 1.010 81 R CB -0.175 30.127 30.300 0.004 0.000 0.900 81 R HN 0.886 nan 8.270 nan 0.000 0.469 82 G N -0.491 108.309 108.800 -0.000 0.000 2.205 82 G HA2 -0.195 3.765 3.960 0.001 0.000 0.180 82 G HA3 -0.195 3.765 3.960 0.001 0.000 0.180 82 G C 0.207 175.099 174.900 -0.014 0.000 1.004 82 G CA -0.097 44.999 45.100 -0.006 0.000 0.670 82 G HN 0.519 nan 8.290 nan 0.000 0.496 83 A N 0.336 123.152 122.820 -0.006 0.000 2.498 83 A HA 0.534 4.855 4.320 0.001 0.000 0.239 83 A C 1.152 178.727 177.584 -0.016 0.000 1.068 83 A CA 1.002 53.031 52.037 -0.012 0.000 0.766 83 A CB 0.339 19.349 19.000 0.017 0.000 1.003 83 A HN 0.193 nan 8.150 nan 0.000 0.497 84 D N 0.510 120.866 120.400 -0.074 0.000 2.269 84 D HA 0.023 4.663 4.640 0.001 0.000 0.220 84 D C -0.276 176.113 176.300 0.150 0.000 0.962 84 D CA 1.037 54.995 54.000 -0.072 0.000 0.884 84 D CB 0.094 40.684 40.800 -0.350 0.000 1.023 84 D HN 0.648 nan 8.370 nan 0.000 0.484 85 W N 0.973 122.280 121.300 0.010 0.000 2.632 85 W HA 0.565 5.225 4.660 0.000 0.000 0.328 85 W C -0.107 176.411 176.519 -0.001 0.000 1.044 85 W CA -1.089 56.261 57.345 0.009 0.000 1.225 85 W CB 0.787 30.261 29.460 0.022 0.000 1.396 85 W HN -0.284 nan 8.180 nan 0.000 0.499 86 M N 2.756 122.484 119.600 0.212 0.000 2.464 86 M HA 0.407 4.888 4.480 0.001 0.000 0.308 86 M C 0.027 176.361 176.300 0.057 0.000 1.127 86 M CA -0.303 55.061 55.300 0.108 0.000 0.913 86 M CB 2.105 34.742 32.600 0.063 0.000 1.689 86 M HN 0.472 nan 8.290 nan 0.000 0.445 87 T N 0.637 115.211 114.554 0.034 0.000 2.909 87 T HA 0.562 4.912 4.350 0.001 0.000 0.286 87 T C -0.490 174.182 174.700 -0.047 0.000 1.002 87 T CA -0.656 61.435 62.100 -0.014 0.000 1.074 87 T CB 0.758 69.629 68.868 0.005 0.000 0.984 87 T HN 0.729 nan 8.240 nan 0.000 0.495 88 C N 3.087 122.327 119.300 -0.100 0.000 2.456 88 C HA 0.631 5.091 4.460 0.001 0.000 0.325 88 C C 0.430 175.327 174.990 -0.155 0.000 1.217 88 C CA -0.959 57.987 59.018 -0.119 0.000 1.687 88 C CB 0.472 28.126 27.740 -0.144 0.000 2.270 88 C HN 1.017 nan 8.230 nan 0.000 0.499 89 I N 3.329 123.828 120.570 -0.119 0.000 2.634 89 I HA 0.135 4.305 4.170 0.001 0.000 0.284 89 I C 1.623 177.662 176.117 -0.129 0.000 1.124 89 I CA -0.198 61.037 61.300 -0.108 0.000 1.417 89 I CB 0.918 38.858 38.000 -0.100 0.000 1.396 89 I HN 0.960 nan 8.210 nan 0.000 0.571 90 C N 2.633 121.863 119.300 -0.116 0.000 2.419 90 C HA -0.065 4.396 4.460 0.001 0.000 0.283 90 C C 2.253 177.321 174.990 0.130 0.000 1.373 90 C CA 0.631 59.597 59.018 -0.086 0.000 1.781 90 C CB -2.369 25.395 27.740 0.040 0.000 1.886 90 C HN 0.874 nan 8.230 nan 0.000 0.520 91 S N 1.541 117.294 115.700 0.088 0.000 2.562 91 S HA 0.387 4.857 4.470 0.001 0.000 0.221 91 S C 1.016 175.665 174.600 0.082 0.000 0.975 91 S CA 0.431 58.696 58.200 0.108 0.000 0.918 91 S CB -0.610 62.637 63.200 0.078 0.000 0.772 91 S HN 1.006 nan 8.310 nan 0.000 0.531 92 A N 3.043 125.888 122.820 0.042 0.000 2.531 92 A HA 0.435 4.755 4.320 0.001 0.000 0.236 92 A C 0.994 178.629 177.584 0.086 0.000 1.062 92 A CA 0.101 52.157 52.037 0.032 0.000 0.760 92 A CB -0.306 18.683 19.000 -0.017 0.000 0.995 92 A HN 0.586 nan 8.150 nan 0.000 0.501 93 T N 0.353 114.952 114.554 0.075 0.000 2.813 93 T HA 0.287 4.637 4.350 0.001 0.000 0.297 93 T C 1.363 176.130 174.700 0.112 0.000 1.036 93 T CA -0.442 61.716 62.100 0.098 0.000 1.044 93 T CB 0.256 69.165 68.868 0.069 0.000 0.993 93 T HN 0.356 nan 8.240 nan 0.000 0.535 94 I N 1.366 122.015 120.570 0.132 0.000 2.179 94 I HA -0.020 4.150 4.170 0.001 0.000 0.242 94 I C -0.521 175.646 176.117 0.084 0.000 1.088 94 I CA 0.749 62.130 61.300 0.135 0.000 1.357 94 I CB -2.738 35.342 38.000 0.132 0.000 1.051 94 I HN 0.536 nan 8.210 nan 0.000 0.409 95 P HA -0.120 nan 4.420 nan 0.000 0.216 95 P C 1.836 179.158 177.300 0.037 0.000 1.153 95 P CA 1.731 64.858 63.100 0.044 0.000 0.858 95 P CB -0.134 31.588 31.700 0.037 0.000 0.789 96 T N -0.882 113.694 114.554 0.036 0.000 2.684 96 T HA -0.162 4.188 4.350 0.001 0.000 0.267 96 T C 1.791 176.501 174.700 0.016 0.000 1.036 96 T CA 1.536 63.650 62.100 0.023 0.000 1.148 96 T CB -0.759 68.120 68.868 0.018 0.000 0.863 96 T HN 0.098 nan 8.240 nan 0.000 0.436 97 M N 0.417 120.031 119.600 0.023 0.000 2.175 97 M HA -0.060 4.420 4.480 0.001 0.000 0.264 97 M C 2.349 178.658 176.300 0.015 0.000 1.063 97 M CA 1.545 56.848 55.300 0.004 0.000 1.119 97 M CB -0.337 32.264 32.600 0.002 0.000 1.377 97 M HN 0.132 nan 8.290 nan 0.000 0.415 98 K N 0.447 120.867 120.400 0.034 0.000 2.057 98 K HA -0.098 4.222 4.320 0.001 0.000 0.207 98 K C 2.124 178.735 176.600 0.019 0.000 1.049 98 K CA 1.479 57.783 56.287 0.029 0.000 0.931 98 K CB -0.296 32.225 32.500 0.036 0.000 0.714 98 K HN 0.291 nan 8.250 nan 0.000 0.440 99 A N 1.497 124.328 122.820 0.018 0.000 1.908 99 A HA -0.157 4.163 4.320 0.001 0.000 0.218 99 A C 2.362 179.952 177.584 0.011 0.000 1.181 99 A CA 1.959 54.004 52.037 0.014 0.000 0.627 99 A CB -0.712 18.296 19.000 0.013 0.000 0.818 99 A HN 0.350 nan 8.150 nan 0.000 0.445 100 A N -0.496 122.328 122.820 0.007 0.000 1.898 100 A HA -0.145 4.176 4.320 0.001 0.000 0.216 100 A C 2.269 179.859 177.584 0.009 0.000 1.181 100 A CA 1.656 53.696 52.037 0.005 0.000 0.620 100 A CB -0.512 18.485 19.000 -0.005 0.000 0.819 100 A HN 0.544 nan 8.150 nan 0.000 0.442 101 R N 0.043 120.547 120.500 0.007 0.000 2.073 101 R HA -0.164 4.177 4.340 0.001 0.000 0.234 101 R C 2.083 178.391 176.300 0.014 0.000 1.134 101 R CA 1.952 58.057 56.100 0.009 0.000 0.952 101 R CB -0.263 30.039 30.300 0.004 0.000 0.850 101 R HN 0.531 nan 8.270 nan 0.000 0.433 102 K N -0.228 120.180 120.400 0.013 0.000 2.097 102 K HA -0.103 4.217 4.320 0.001 0.000 0.206 102 K C 2.068 178.676 176.600 0.015 0.000 1.049 102 K CA 1.462 57.757 56.287 0.013 0.000 0.933 102 K CB -0.119 32.388 32.500 0.012 0.000 0.717 102 K HN 0.227 nan 8.250 nan 0.000 0.442 103 A N 1.260 124.089 122.820 0.015 0.000 1.897 103 A HA -0.095 4.225 4.320 0.001 0.000 0.215 103 A C 2.121 179.717 177.584 0.019 0.000 1.181 103 A CA 0.962 53.008 52.037 0.015 0.000 0.620 103 A CB -0.402 18.606 19.000 0.013 0.000 0.821 103 A HN 0.303 nan 8.150 nan 0.000 0.443 104 I N -0.537 120.047 120.570 0.025 0.000 2.353 104 I HA -0.185 3.985 4.170 0.001 0.000 0.248 104 I C 2.258 178.397 176.117 0.037 0.000 1.119 104 I CA 1.390 62.711 61.300 0.035 0.000 1.417 104 I CB -0.140 37.890 38.000 0.050 0.000 1.078 104 I HN 0.414 nan 8.210 nan 0.000 0.421 105 E N 0.255 120.475 120.200 0.033 0.000 2.110 105 E HA -0.302 4.049 4.350 0.001 0.000 0.193 105 E C 1.615 178.229 176.600 0.023 0.000 0.988 105 E CA 1.602 58.020 56.400 0.030 0.000 0.804 105 E CB -0.113 29.601 29.700 0.023 0.000 0.745 105 E HN 0.515 nan 8.360 nan 0.000 0.458 106 D N 0.217 120.628 120.400 0.019 0.000 2.117 106 D HA -0.148 4.492 4.640 0.001 0.000 0.197 106 D C 1.637 177.946 176.300 0.015 0.000 0.987 106 D CA 0.954 54.964 54.000 0.015 0.000 0.829 106 D CB 0.160 40.967 40.800 0.013 0.000 0.961 106 D HN 0.049 nan 8.370 nan 0.000 0.460 107 I N -0.228 120.352 120.570 0.017 0.000 2.703 107 I HA 0.012 4.182 4.170 0.001 0.000 0.259 107 I C 0.867 176.995 176.117 0.017 0.000 1.151 107 I CA 0.566 61.875 61.300 0.015 0.000 1.470 107 I CB -0.823 37.186 38.000 0.015 0.000 1.112 107 I HN 0.038 nan 8.210 nan 0.000 0.437 108 N N 1.846 120.561 118.700 0.024 0.000 2.813 108 N HA 0.192 4.933 4.740 0.001 0.000 0.282 108 N C -1.930 173.601 175.510 0.035 0.000 1.748 108 N CA -1.893 51.174 53.050 0.028 0.000 0.860 108 N CB 1.008 39.516 38.487 0.034 0.000 1.204 108 N HN -0.069 nan 8.380 nan 0.000 0.490 109 P HA -0.043 nan 4.420 nan 0.000 0.218 109 P C 0.478 177.798 177.300 0.034 0.000 1.149 109 P CA 1.076 64.193 63.100 0.028 0.000 0.817 109 P CB 0.664 32.376 31.700 0.020 0.000 0.785 110 D N -0.140 120.280 120.400 0.034 0.000 2.117 110 D HA -0.092 4.548 4.640 0.001 0.000 0.198 110 D C 1.599 177.935 176.300 0.061 0.000 0.982 110 D CA 1.323 55.346 54.000 0.038 0.000 0.828 110 D CB -0.070 40.747 40.800 0.028 0.000 0.967 110 D HN 0.259 nan 8.370 nan 0.000 0.464 111 K N -0.965 119.479 120.400 0.074 0.000 2.517 111 K HA 0.234 4.555 4.320 0.001 0.000 0.210 111 K C 0.584 177.299 176.600 0.192 0.000 1.166 111 K CA -0.130 56.234 56.287 0.129 0.000 1.030 111 K CB 1.814 34.359 32.500 0.076 0.000 0.974 111 K HN -0.051 nan 8.250 nan 0.000 0.585 112 G N 2.069 110.948 108.800 0.133 0.000 2.334 112 G HA2 0.083 4.043 3.960 0.001 0.000 0.261 112 G HA3 0.083 4.043 3.960 0.001 0.000 0.261 112 G C -0.496 174.497 174.900 0.155 0.000 1.257 112 G CA 0.330 45.517 45.100 0.146 0.000 0.935 112 G HN 0.106 nan 8.290 nan 0.000 0.480 113 E N 1.123 121.453 120.200 0.217 0.000 2.408 113 E HA 0.312 4.662 4.350 0.001 0.000 0.275 113 E C -0.762 175.867 176.600 0.047 0.000 0.935 113 E CA -0.958 55.489 56.400 0.078 0.000 0.775 113 E CB 2.107 31.774 29.700 -0.055 0.000 1.277 113 E HN 0.194 nan 8.360 nan 0.000 0.455 114 I N 1.760 122.311 120.570 -0.032 0.000 2.488 114 I HA 0.234 4.405 4.170 0.001 0.000 0.299 114 I C -0.082 175.958 176.117 -0.128 0.000 0.984 114 I CA -0.442 60.826 61.300 -0.054 0.000 1.250 114 I CB 1.271 39.237 38.000 -0.057 0.000 1.389 114 I HN 0.460 nan 8.210 nan 0.000 0.488 115 Q N 3.984 123.710 119.800 -0.124 0.000 2.353 115 Q HA 0.540 4.881 4.340 0.001 0.000 0.268 115 Q C -1.042 174.838 176.000 -0.200 0.000 1.045 115 Q CA -0.840 54.863 55.803 -0.166 0.000 0.811 115 Q CB 2.938 31.593 28.738 -0.140 0.000 1.305 115 Q HN 0.345 nan 8.270 nan 0.000 0.447 116 V N 2.518 122.253 119.914 -0.298 0.000 2.408 116 V HA 0.096 4.216 4.120 0.001 0.000 0.267 116 V C 0.228 176.101 176.094 -0.368 0.000 1.047 116 V CA -0.464 61.536 62.300 -0.500 0.000 0.937 116 V CB 0.899 32.082 31.823 -1.066 0.000 0.999 116 V HN 0.662 nan 8.190 nan 0.000 0.472 117 E N 4.948 125.009 120.200 -0.231 0.000 2.180 117 E HA 0.280 4.631 4.350 0.001 0.000 0.283 117 E C -0.619 175.938 176.600 -0.072 0.000 1.061 117 E CA -0.175 56.206 56.400 -0.032 0.000 0.861 117 E CB 1.391 31.173 29.700 0.136 0.000 1.056 117 E HN 0.528 nan 8.360 nan 0.000 0.407 118 L N 5.166 126.287 121.223 -0.171 0.000 2.268 118 L HA 0.285 4.625 4.340 0.001 0.000 0.289 118 L C -0.555 176.112 176.870 -0.338 0.000 1.064 118 L CA -0.251 54.364 54.840 -0.373 0.000 0.824 118 L CB -0.110 41.561 42.059 -0.646 0.000 1.202 118 L HN 0.413 nan 8.230 nan 0.000 0.433 119 Y N 1.342 121.592 120.300 -0.084 0.000 2.477 119 Y HA 0.644 5.195 4.550 0.001 0.000 0.347 119 Y C 0.907 176.873 175.900 0.110 0.000 0.981 119 Y CA -0.016 58.058 58.100 -0.043 0.000 1.033 119 Y CB 2.245 40.637 38.460 -0.113 0.000 1.245 119 Y HN 0.730 nan 8.280 nan 0.000 0.455 120 G N 1.969 110.885 108.800 0.192 0.000 2.569 120 G HA2 -0.257 3.703 3.960 0.001 0.000 0.259 120 G HA3 -0.257 3.703 3.960 0.001 0.000 0.259 120 G C -0.808 174.179 174.900 0.146 0.000 1.263 120 G CA -0.125 45.062 45.100 0.144 0.000 0.928 120 G HN 0.615 nan 8.290 nan 0.000 0.572 121 D N 1.947 122.394 120.400 0.078 0.000 2.631 121 D HA 0.243 4.884 4.640 0.001 0.000 0.227 121 D C 0.988 177.295 176.300 0.011 0.000 1.146 121 D CA 0.045 54.024 54.000 -0.034 0.000 1.009 121 D CB -0.446 40.326 40.800 -0.047 0.000 1.057 121 D HN 0.524 nan 8.370 nan 0.000 0.509 122 W N 1.485 122.782 121.300 -0.005 0.000 2.215 122 W HA 0.432 5.092 4.660 0.000 0.000 0.342 122 W C 0.084 176.531 176.519 -0.119 0.000 1.237 122 W CA -0.710 56.637 57.345 0.003 0.000 1.283 122 W CB -0.099 29.434 29.460 0.123 0.000 1.131 122 W HN 0.011 nan 8.180 nan 0.000 0.606 123 T N -1.451 113.110 114.554 0.012 0.000 2.930 123 T HA 0.340 4.690 4.350 0.001 0.000 0.290 123 T C 0.246 174.882 174.700 -0.106 0.000 1.052 123 T CA -0.561 61.409 62.100 -0.217 0.000 1.017 123 T CB 1.498 70.302 68.868 -0.106 0.000 1.137 123 T HN 0.363 nan 8.240 nan 0.000 0.511 124 Y N 0.050 120.352 120.300 0.003 0.000 2.352 124 Y HA 0.040 4.590 4.550 0.000 0.000 0.292 124 Y C 2.365 178.250 175.900 -0.025 0.000 1.136 124 Y CA 1.202 59.339 58.100 0.062 0.000 1.227 124 Y CB -0.466 38.027 38.460 0.056 0.000 0.991 124 Y HN 0.793 nan 8.280 nan 0.000 0.545 125 D N -0.138 120.305 120.400 0.071 0.000 2.117 125 D HA -0.168 4.472 4.640 0.001 0.000 0.198 125 D C 1.874 178.092 176.300 -0.138 0.000 0.982 125 D CA 1.405 55.398 54.000 -0.012 0.000 0.828 125 D CB -0.013 40.780 40.800 -0.012 0.000 0.967 125 D HN 0.359 nan 8.370 nan 0.000 0.464 126 Q N -0.149 119.514 119.800 -0.228 0.000 2.030 126 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 126 Q C 2.294 177.623 176.000 -1.118 0.000 0.986 126 Q CA 1.713 57.203 55.803 -0.521 0.000 0.843 126 Q CB -0.283 28.212 28.738 -0.406 0.000 0.904 126 Q HN 0.358 nan 8.270 nan 0.000 0.420 127 A N 0.712 122.952 122.820 -0.968 0.000 1.917 127 A HA -0.310 4.011 4.320 0.001 0.000 0.219 127 A C 2.031 179.579 177.584 -0.060 0.000 1.182 127 A CA 1.916 53.518 52.037 -0.724 0.000 0.633 127 A CB -0.661 18.304 19.000 -0.058 0.000 0.819 127 A HN 0.316 nan 8.150 nan 0.000 0.448 128 Q N -0.186 119.601 119.800 -0.022 0.000 2.124 128 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 128 Q C 2.063 178.048 176.000 -0.025 0.000 0.977 128 Q CA 2.135 57.955 55.803 0.027 0.000 0.850 128 Q CB -0.440 28.313 28.738 0.026 0.000 0.901 128 Q HN 0.775 nan 8.270 nan 0.000 0.429 129 Q N -1.345 118.382 119.800 -0.121 0.000 2.170 129 Q HA -0.166 4.175 4.340 0.001 0.000 0.203 129 Q C 1.507 177.559 176.000 0.085 0.000 0.976 129 Q CA 1.354 57.123 55.803 -0.056 0.000 0.858 129 Q CB -0.192 28.497 28.738 -0.083 0.000 0.907 129 Q HN 0.514 nan 8.270 nan 0.000 0.433 130 W N 0.532 121.907 121.300 0.125 0.000 2.381 130 W HA -0.041 4.619 4.660 0.000 0.000 0.301 130 W C 1.839 178.373 176.519 0.026 0.000 1.205 130 W CA 0.437 57.849 57.345 0.112 0.000 1.285 130 W CB -0.928 28.664 29.460 0.220 0.000 1.133 130 W HN 0.179 nan 8.180 nan 0.000 0.521 131 L N 0.232 121.555 121.223 0.166 0.000 2.017 131 L HA -0.231 4.109 4.340 0.001 0.000 0.208 131 L C 2.102 178.955 176.870 -0.028 0.000 1.073 131 L CA 1.516 56.311 54.840 -0.076 0.000 0.745 131 L CB -0.878 41.063 42.059 -0.197 0.000 0.894 131 L HN -0.151 nan 8.230 nan 0.000 0.432 132 D N 0.212 120.618 120.400 0.011 0.000 2.178 132 D HA -0.126 4.514 4.640 0.001 0.000 0.201 132 D C 2.012 178.329 176.300 0.028 0.000 0.980 132 D CA 1.303 55.309 54.000 0.010 0.000 0.842 132 D CB -0.033 40.776 40.800 0.015 0.000 0.948 132 D HN 0.299 nan 8.370 nan 0.000 0.472 133 A N -0.234 122.626 122.820 0.067 0.000 2.239 133 A HA 0.360 4.680 4.320 0.001 0.000 0.209 133 A C 1.735 179.344 177.584 0.040 0.000 1.171 133 A CA 1.053 53.132 52.037 0.071 0.000 0.768 133 A CB -0.468 18.609 19.000 0.128 0.000 0.790 133 A HN 0.254 nan 8.150 nan 0.000 0.478 134 G N -1.246 107.561 108.800 0.012 0.000 2.136 134 G HA2 -0.219 3.741 3.960 0.001 0.000 0.242 134 G HA3 -0.219 3.741 3.960 0.001 0.000 0.242 134 G C -0.016 174.864 174.900 -0.034 0.000 0.989 134 G CA 0.326 45.414 45.100 -0.019 0.000 0.682 134 G HN 0.507 nan 8.290 nan 0.000 0.522 135 I N 1.584 122.147 120.570 -0.012 0.000 2.382 135 I HA 0.476 4.646 4.170 0.001 0.000 0.286 135 I C 0.817 176.896 176.117 -0.062 0.000 1.002 135 I CA -0.075 61.214 61.300 -0.017 0.000 1.135 135 I CB 2.027 40.047 38.000 0.035 0.000 1.288 135 I HN 0.213 nan 8.210 nan 0.000 0.448 136 S N 4.036 119.647 115.700 -0.148 0.000 2.941 136 S HA 0.362 4.832 4.470 0.001 0.000 0.251 136 S C -0.056 174.483 174.600 -0.102 0.000 1.029 136 S CA -0.631 57.388 58.200 -0.302 0.000 1.062 136 S CB 0.083 63.065 63.200 -0.364 0.000 0.977 136 S HN 0.618 nan 8.310 nan 0.000 0.552 137 Q N 0.826 120.632 119.800 0.010 0.000 2.365 137 Q HA 0.823 5.164 4.340 0.001 0.000 0.269 137 Q C -1.205 174.820 176.000 0.042 0.000 1.061 137 Q CA -0.665 55.111 55.803 -0.045 0.000 0.816 137 Q CB 2.347 30.889 28.738 -0.326 0.000 1.325 137 Q HN 0.521 nan 8.270 nan 0.000 0.446 138 A N 2.576 125.376 122.820 -0.033 0.000 2.515 138 A HA 0.670 4.991 4.320 0.001 0.000 0.298 138 A C -1.278 176.216 177.584 -0.149 0.000 1.059 138 A CA -0.620 51.294 52.037 -0.206 0.000 0.698 138 A CB 1.242 19.950 19.000 -0.485 0.000 1.289 138 A HN 0.563 nan 8.150 nan 0.000 0.404 139 I N 1.995 122.475 120.570 -0.151 0.000 2.354 139 I HA 0.246 4.417 4.170 0.001 0.000 0.286 139 I C -0.832 175.254 176.117 -0.052 0.000 1.007 139 I CA -0.349 60.898 61.300 -0.088 0.000 1.167 139 I CB 0.440 38.409 38.000 -0.052 0.000 1.320 139 I HN 0.723 nan 8.210 nan 0.000 0.458 140 Y N 6.174 126.406 120.300 -0.113 0.000 2.330 140 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 140 Y C -0.396 175.534 175.900 0.050 0.000 1.036 140 Y CA -0.290 57.827 58.100 0.028 0.000 1.125 140 Y CB 0.865 39.395 38.460 0.118 0.000 1.194 140 Y HN 0.510 nan 8.280 nan 0.000 0.469 141 H N 3.444 122.299 119.070 -0.358 0.000 2.457 141 H HA 0.233 4.790 4.556 0.000 0.000 0.335 141 H C -0.644 174.542 175.328 -0.238 0.000 1.115 141 H CA -0.743 55.201 56.048 -0.174 0.000 1.219 141 H CB 1.244 30.780 29.762 -0.376 0.000 1.471 141 H HN 0.635 nan 8.280 nan 0.000 0.491 142 Q N 1.909 121.640 119.800 -0.115 0.000 2.283 142 Q HA 0.032 4.373 4.340 0.001 0.000 0.301 142 Q C -0.393 175.412 176.000 -0.324 0.000 1.063 142 Q CA -0.006 55.410 55.803 -0.646 0.000 0.952 142 Q CB 0.478 28.750 28.738 -0.777 0.000 1.166 142 Q HN 0.710 nan 8.270 nan 0.000 0.381 143 S N 3.511 119.035 115.700 -0.293 0.000 2.560 143 S HA 0.140 4.610 4.470 0.001 0.000 0.284 143 S C 0.005 174.517 174.600 -0.147 0.000 1.327 143 S CA -0.204 57.895 58.200 -0.169 0.000 1.055 143 S CB 0.660 63.795 63.200 -0.107 0.000 0.868 143 S HN 0.520 nan 8.310 nan 0.000 0.506 153 W N 1.846 123.177 121.300 0.053 0.000 6.228 153 W HA 0.014 4.673 4.660 -0.001 0.000 0.430 153 W C 1.022 177.512 176.519 -0.049 0.000 1.759 153 W CA 0.900 58.246 57.345 0.001 0.000 1.013 153 W CB -0.981 28.420 29.460 -0.099 0.000 2.940 153 W HN 1.206 nan 8.180 nan 0.000 1.326 154 G N 0.813 109.678 108.800 0.107 0.000 2.621 154 G HA2 0.251 4.211 3.960 0.001 0.000 0.271 154 G HA3 0.251 4.211 3.960 0.001 0.000 0.271 154 G C 0.799 175.749 174.900 0.084 0.000 1.236 154 G CA -0.242 44.900 45.100 0.070 0.000 0.958 154 G HN 0.254 nan 8.290 nan 0.000 0.512 155 E N 0.246 120.478 120.200 0.053 0.000 2.153 155 E HA -0.132 4.219 4.350 0.001 0.000 0.194 155 E C 2.776 179.417 176.600 0.068 0.000 0.988 155 E CA 1.534 57.963 56.400 0.049 0.000 0.811 155 E CB -0.540 29.178 29.700 0.030 0.000 0.746 155 E HN 0.609 nan 8.360 nan 0.000 0.466 156 K N 1.555 121.998 120.400 0.072 0.000 2.026 156 K HA -0.158 4.162 4.320 0.001 0.000 0.208 156 K C 1.819 178.501 176.600 0.136 0.000 1.048 156 K CA 1.772 58.111 56.287 0.086 0.000 0.929 156 K CB -0.764 31.776 32.500 0.067 0.000 0.713 156 K HN 0.027 nan 8.250 nan 0.000 0.439 157 D N 0.530 121.036 120.400 0.176 0.000 2.084 157 D HA -0.041 4.600 4.640 0.001 0.000 0.196 157 D C 2.049 178.446 176.300 0.162 0.000 0.985 157 D CA 1.249 55.414 54.000 0.274 0.000 0.826 157 D CB -0.155 40.852 40.800 0.346 0.000 0.978 157 D HN 0.379 nan 8.370 nan 0.000 0.456 158 L N 0.635 121.975 121.223 0.194 0.000 2.079 158 L HA -0.186 4.154 4.340 0.001 0.000 0.210 158 L C 1.967 178.872 176.870 0.058 0.000 1.081 158 L CA 1.129 56.032 54.840 0.105 0.000 0.752 158 L CB -0.561 41.519 42.059 0.034 0.000 0.896 158 L HN 0.036 nan 8.230 nan 0.000 0.433 159 N N -0.080 118.659 118.700 0.065 0.000 2.166 159 N HA -0.176 4.564 4.740 0.001 0.000 0.186 159 N C 1.763 177.326 175.510 0.088 0.000 1.019 159 N CA 1.009 54.097 53.050 0.064 0.000 0.856 159 N CB -0.010 38.513 38.487 0.060 0.000 0.993 159 N HN 0.315 nan 8.380 nan 0.000 0.426 160 K N 0.557 121.022 120.400 0.108 0.000 2.026 160 K HA -0.095 4.226 4.320 0.001 0.000 0.208 160 K C 2.000 178.650 176.600 0.083 0.000 1.048 160 K CA 1.018 57.424 56.287 0.198 0.000 0.929 160 K CB -0.314 32.346 32.500 0.267 0.000 0.713 160 K HN 0.013 nan 8.250 nan 0.000 0.439 161 V N 2.063 121.874 119.914 -0.171 0.000 2.252 161 V HA -0.303 3.818 4.120 0.001 0.000 0.249 161 V C 2.138 178.253 176.094 0.035 0.000 1.056 161 V CA 1.854 64.084 62.300 -0.117 0.000 1.022 161 V CB -0.428 31.338 31.823 -0.096 0.000 0.641 161 V HN 0.319 nan 8.190 nan 0.000 0.445 162 K N -0.170 120.263 120.400 0.056 0.000 2.097 162 K HA -0.229 4.091 4.320 0.001 0.000 0.206 162 K C 2.264 178.909 176.600 0.075 0.000 1.049 162 K CA 1.669 57.998 56.287 0.070 0.000 0.933 162 K CB -0.193 32.342 32.500 0.059 0.000 0.717 162 K HN 0.381 nan 8.250 nan 0.000 0.442 163 K N 1.253 121.703 120.400 0.083 0.000 2.057 163 K HA -0.079 4.242 4.320 0.001 0.000 0.206 163 K C 1.981 178.670 176.600 0.148 0.000 1.050 163 K CA 0.875 57.195 56.287 0.055 0.000 0.935 163 K CB -0.013 32.471 32.500 -0.026 0.000 0.715 163 K HN -0.001 nan 8.250 nan 0.000 0.439 164 L N 0.804 122.180 121.223 0.256 0.000 2.079 164 L HA -0.198 4.142 4.340 0.001 0.000 0.210 164 L C 2.332 179.382 176.870 0.300 0.000 1.081 164 L CA 1.163 56.178 54.840 0.292 0.000 0.752 164 L CB -0.365 41.766 42.059 0.119 0.000 0.896 164 L HN 0.235 nan 8.230 nan 0.000 0.433 165 I N 0.043 120.721 120.570 0.180 0.000 2.142 165 I HA -0.278 3.893 4.170 0.001 0.000 0.240 165 I C 3.163 179.348 176.117 0.112 0.000 1.078 165 I CA 1.622 63.004 61.300 0.138 0.000 1.343 165 I CB -0.792 37.263 38.000 0.091 0.000 1.046 165 I HN 0.335 nan 8.210 nan 0.000 0.405 166 E N 1.065 121.318 120.200 0.089 0.000 2.114 166 E HA -0.312 4.039 4.350 0.001 0.000 0.199 166 E C 1.997 178.633 176.600 0.061 0.000 1.008 166 E CA 2.114 58.548 56.400 0.056 0.000 0.810 166 E CB -1.059 28.658 29.700 0.028 0.000 0.739 166 E HN 0.521 nan 8.360 nan 0.000 0.456 167 M N -1.589 118.081 119.600 0.118 0.000 2.267 167 M HA 0.070 4.550 4.480 0.001 0.000 0.263 167 M C 1.967 178.288 176.300 0.036 0.000 1.063 167 M CA 1.452 56.830 55.300 0.130 0.000 1.090 167 M CB 0.328 33.114 32.600 0.310 0.000 1.392 167 M HN 0.633 nan 8.290 nan 0.000 0.422 168 G N -0.473 108.342 108.800 0.026 0.000 2.164 168 G HA2 -0.163 3.798 3.960 0.001 0.000 0.154 168 G HA3 -0.163 3.798 3.960 0.001 0.000 0.154 168 G C -0.271 174.500 174.900 -0.215 0.000 1.014 168 G CA -0.824 44.209 45.100 -0.112 0.000 0.683 168 G HN 0.287 nan 8.290 nan 0.000 0.500 169 F N 1.256 121.187 119.950 -0.032 0.000 2.394 169 F HA 0.624 5.152 4.527 0.001 0.000 0.340 169 F C 1.277 176.994 175.800 -0.138 0.000 1.105 169 F CA -0.593 57.364 58.000 -0.073 0.000 1.124 169 F CB 0.983 39.976 39.000 -0.013 0.000 1.145 169 F HN -0.120 nan 8.300 nan 0.000 0.505 170 R N 2.230 122.674 120.500 -0.094 0.000 2.242 170 R HA 0.396 4.737 4.340 0.001 0.000 0.334 170 R C -1.172 175.083 176.300 -0.075 0.000 1.071 170 R CA -0.333 55.601 56.100 -0.277 0.000 0.922 170 R CB 0.546 30.240 30.300 -1.009 0.000 1.023 170 R HN 0.359 nan 8.270 nan 0.000 0.458 171 V N 2.791 122.724 119.914 0.031 0.000 2.394 171 V HA 0.235 4.356 4.120 0.001 0.000 0.282 171 V C 0.123 176.196 176.094 -0.034 0.000 1.031 171 V CA -0.491 61.813 62.300 0.007 0.000 0.881 171 V CB 1.757 33.576 31.823 -0.006 0.000 0.982 171 V HN 0.712 nan 8.190 nan 0.000 0.451 172 S N 3.325 118.993 115.700 -0.053 0.000 2.525 172 S HA 0.740 5.210 4.470 0.001 0.000 0.290 172 S C -0.246 174.263 174.600 -0.152 0.000 1.152 172 S CA -0.609 57.502 58.200 -0.149 0.000 1.072 172 S CB 1.800 64.945 63.200 -0.092 0.000 1.027 172 S HN 0.817 nan 8.310 nan 0.000 0.500 173 V N 0.232 119.992 119.914 -0.257 0.000 2.769 173 V HA 0.982 5.102 4.120 0.001 0.000 0.312 173 V C -0.248 175.829 176.094 -0.028 0.000 1.061 173 V CA -0.373 61.862 62.300 -0.108 0.000 0.931 173 V CB 1.668 33.288 31.823 -0.338 0.000 1.010 173 V HN 0.771 nan 8.190 nan 0.000 0.433 174 T N 1.283 115.924 114.554 0.144 0.000 2.853 174 T HA 0.777 5.127 4.350 0.001 0.000 0.311 174 T C -0.357 174.547 174.700 0.341 0.000 1.307 174 T CA 0.525 62.708 62.100 0.138 0.000 1.019 174 T CB 1.214 70.029 68.868 -0.088 0.000 1.264 174 T HN 2.812 nan 8.240 nan 0.000 0.497 175 G N 0.640 109.626 108.800 0.311 0.000 3.434 175 G HA2 0.420 4.380 3.960 0.001 0.000 0.686 175 G HA3 0.420 4.380 3.960 0.001 0.000 0.686 175 G C 0.811 175.972 174.900 0.436 0.000 1.099 175 G CA 0.446 45.726 45.100 0.300 0.000 0.931 175 G HN 2.114 nan 8.290 nan 0.000 0.520 176 G N 0.153 109.136 108.800 0.306 0.000 2.249 176 G HA2 -0.113 3.848 3.960 0.001 0.000 0.273 176 G HA3 -0.113 3.848 3.960 0.001 0.000 0.273 176 G C 0.502 175.665 174.900 0.439 0.000 1.036 176 G CA 0.720 46.014 45.100 0.325 0.000 0.824 176 G HN 1.521 nan 8.290 nan 0.000 0.504 177 L N 1.068 122.531 121.223 0.400 0.000 2.292 177 L HA 0.645 4.986 4.340 0.001 0.000 0.284 177 L C 0.799 177.880 176.870 0.353 0.000 1.065 177 L CA 0.084 55.152 54.840 0.381 0.000 0.806 177 L CB 1.497 43.802 42.059 0.410 0.000 1.175 177 L HN 0.473 nan 8.230 nan 0.000 0.431 178 S N 1.207 117.043 115.700 0.226 0.000 2.671 178 S HA 0.274 4.745 4.470 0.001 0.000 0.277 178 S C 0.347 174.854 174.600 -0.155 0.000 1.165 178 S CA -0.733 57.567 58.200 0.167 0.000 0.822 178 S CB 1.686 64.961 63.200 0.125 0.000 1.150 178 S HN 0.221 nan 8.310 nan 0.000 0.479 179 V N 1.219 121.027 119.914 -0.177 0.000 2.392 179 V HA -0.127 3.993 4.120 0.001 0.000 0.249 179 V C 2.572 178.545 176.094 -0.203 0.000 1.059 179 V CA 3.268 65.376 62.300 -0.320 0.000 1.051 179 V CB -1.339 30.398 31.823 -0.143 0.000 0.658 179 V HN 1.035 nan 8.190 nan 0.000 0.455 180 D N -1.699 118.649 120.400 -0.087 0.000 2.224 180 D HA -0.166 4.475 4.640 0.001 0.000 0.205 180 D C 1.969 178.254 176.300 -0.025 0.000 0.965 180 D CA 1.690 55.664 54.000 -0.043 0.000 0.852 180 D CB -0.615 40.185 40.800 -0.001 0.000 0.947 180 D HN 0.705 nan 8.370 nan 0.000 0.494 181 T N -2.546 112.006 114.554 -0.003 0.000 3.060 181 T HA 0.248 4.599 4.350 0.001 0.000 0.249 181 T C 2.067 176.803 174.700 0.059 0.000 1.079 181 T CA -0.023 62.118 62.100 0.067 0.000 1.013 181 T CB -0.023 68.961 68.868 0.193 0.000 0.975 181 T HN 0.367 nan 8.240 nan 0.000 0.518 182 L N 1.553 122.721 121.223 -0.091 0.000 2.079 182 L HA -0.131 4.209 4.340 0.001 0.000 0.210 182 L C 2.883 179.807 176.870 0.089 0.000 1.081 182 L CA 1.826 56.595 54.840 -0.118 0.000 0.752 182 L CB -0.504 41.313 42.059 -0.403 0.000 0.896 182 L HN 0.465 nan 8.230 nan 0.000 0.433 183 K N 0.428 120.817 120.400 -0.018 0.000 2.280 183 K HA -0.169 4.152 4.320 0.001 0.000 0.202 183 K C 1.888 178.467 176.600 -0.036 0.000 1.047 183 K CA 1.256 57.505 56.287 -0.064 0.000 0.942 183 K CB -0.441 32.007 32.500 -0.087 0.000 0.739 183 K HN 0.321 nan 8.250 nan 0.000 0.457 184 L N 0.092 121.306 121.223 -0.016 0.000 2.261 184 L HA -0.104 4.237 4.340 0.001 0.000 0.216 184 L C 1.345 178.055 176.870 -0.265 0.000 1.114 184 L CA 1.081 55.834 54.840 -0.144 0.000 0.777 184 L CB -0.298 41.645 42.059 -0.194 0.000 0.910 184 L HN 0.139 nan 8.230 nan 0.000 0.440 185 F N -0.751 119.234 119.950 0.057 0.000 2.664 185 F HA 0.126 4.655 4.527 0.003 0.000 0.303 185 F C 1.279 177.168 175.800 0.148 0.000 1.092 185 F CA -0.548 57.564 58.000 0.188 0.000 1.305 185 F CB -0.054 39.226 39.000 0.467 0.000 1.054 185 F HN -0.023 nan 8.300 nan 0.000 0.565 186 E N 0.475 120.680 120.200 0.007 0.000 2.529 186 E HA 0.204 4.554 4.350 0.001 0.000 0.259 186 E C 1.361 177.906 176.600 -0.092 0.000 0.966 186 E CA 1.065 57.317 56.400 -0.247 0.000 0.937 186 E CB 0.154 29.704 29.700 -0.250 0.000 0.923 186 E HN 0.518 nan 8.360 nan 0.000 0.468 187 G N 2.471 111.198 108.800 -0.123 0.000 2.176 187 G HA2 -0.277 3.684 3.960 0.001 0.000 0.253 187 G HA3 -0.277 3.684 3.960 0.001 0.000 0.253 187 G C 0.035 175.023 174.900 0.147 0.000 0.979 187 G CA 0.174 45.276 45.100 0.005 0.000 0.641 187 G HN 0.776 nan 8.290 nan 0.000 0.530 188 V N 0.318 120.409 119.914 0.295 0.000 2.483 188 V HA 0.720 4.841 4.120 0.001 0.000 0.295 188 V C 0.108 176.466 176.094 0.439 0.000 1.035 188 V CA -0.075 62.422 62.300 0.329 0.000 0.896 188 V CB 1.840 33.829 31.823 0.276 0.000 0.986 188 V HN 0.197 nan 8.190 nan 0.000 0.447 189 D N 5.171 125.723 120.400 0.253 0.000 2.994 189 D HA 0.168 4.808 4.640 0.001 0.000 0.240 189 D C 0.093 176.406 176.300 0.023 0.000 1.195 189 D CA 0.003 54.111 54.000 0.180 0.000 0.957 189 D CB -0.265 40.615 40.800 0.133 0.000 1.105 189 D HN 0.435 nan 8.370 nan 0.000 0.477 190 V N 2.794 122.644 119.914 -0.106 0.000 2.599 190 V HA -0.080 4.040 4.120 0.001 0.000 0.300 190 V C 1.385 177.235 176.094 -0.407 0.000 1.034 190 V CA -0.033 62.027 62.300 -0.400 0.000 1.115 190 V CB 0.465 31.716 31.823 -0.952 0.000 0.934 190 V HN 0.350 nan 8.190 nan 0.000 0.485 191 F N 3.937 123.636 119.950 -0.419 0.000 2.149 191 F HA 0.084 4.611 4.527 0.000 0.000 0.294 191 F C 1.054 176.650 175.800 -0.340 0.000 1.095 191 F CA 1.156 58.971 58.000 -0.308 0.000 1.276 191 F CB 0.338 39.208 39.000 -0.217 0.000 1.023 191 F HN 0.518 nan 8.300 nan 0.000 0.480 192 T N 0.312 114.496 114.554 -0.617 0.000 2.993 192 T HA 0.362 4.712 4.350 0.001 0.000 0.312 192 T C -1.579 172.742 174.700 -0.631 0.000 1.115 192 T CA -0.321 61.423 62.100 -0.594 0.000 1.027 192 T CB 1.427 70.030 68.868 -0.443 0.000 1.116 192 T HN -0.168 nan 8.240 nan 0.000 0.464 193 F N 2.478 122.256 119.950 -0.287 0.000 2.404 193 F HA 0.556 5.084 4.527 0.001 0.000 0.354 193 F C 0.401 176.087 175.800 -0.190 0.000 1.122 193 F CA -1.105 56.759 58.000 -0.227 0.000 1.080 193 F CB 0.763 39.701 39.000 -0.103 0.000 1.131 193 F HN 0.343 nan 8.300 nan 0.000 0.471 194 I N 4.014 124.579 120.570 -0.008 0.000 2.304 194 I HA 0.571 4.741 4.170 0.001 0.000 0.291 194 I C 0.146 176.227 176.117 -0.060 0.000 1.018 194 I CA -0.380 60.887 61.300 -0.055 0.000 1.260 194 I CB 0.788 38.759 38.000 -0.048 0.000 1.390 194 I HN 0.652 nan 8.210 nan 0.000 0.475 195 A N 4.513 127.224 122.820 -0.181 0.000 2.346 195 A HA 0.973 5.294 4.320 0.001 0.000 0.313 195 A C 0.176 177.681 177.584 -0.132 0.000 1.140 195 A CA -0.080 51.835 52.037 -0.203 0.000 0.826 195 A CB 1.579 20.258 19.000 -0.533 0.000 1.332 195 A HN 0.787 nan 8.150 nan 0.000 0.457 196 G N -0.708 108.043 108.800 -0.082 0.000 3.341 196 G HA2 0.302 4.262 3.960 0.001 0.000 0.186 196 G HA3 0.302 4.262 3.960 0.001 0.000 0.186 196 G C 0.576 175.453 174.900 -0.037 0.000 1.430 196 G CA -0.118 44.950 45.100 -0.053 0.000 0.961 196 G HN 0.565 nan 8.290 nan 0.000 0.767 197 R N 0.638 121.122 120.500 -0.025 0.000 2.189 197 R HA 0.075 4.415 4.340 0.001 0.000 0.223 197 R C 2.500 178.808 176.300 0.014 0.000 1.092 197 R CA 1.012 57.108 56.100 -0.008 0.000 0.989 197 R CB -0.338 29.952 30.300 -0.017 0.000 0.876 197 R HN 0.424 nan 8.270 nan 0.000 0.457 198 G N 1.096 109.910 108.800 0.023 0.000 2.469 198 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 198 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 198 G C 1.379 176.303 174.900 0.040 0.000 1.136 198 G CA 0.850 45.979 45.100 0.048 0.000 0.759 198 G HN 0.229 nan 8.290 nan 0.000 0.562 199 I N 0.549 121.121 120.570 0.003 0.000 2.810 199 I HA -0.020 4.150 4.170 0.001 0.000 0.262 199 I C 2.962 179.082 176.117 0.005 0.000 1.131 199 I CA 1.390 62.686 61.300 -0.007 0.000 1.453 199 I CB 0.010 37.961 38.000 -0.083 0.000 1.161 199 I HN 0.255 nan 8.210 nan 0.000 0.444 200 T N -2.460 112.101 114.554 0.011 0.000 3.055 200 T HA 0.008 4.359 4.350 0.001 0.000 0.265 200 T C 1.361 176.090 174.700 0.048 0.000 1.111 200 T CA 0.726 62.847 62.100 0.035 0.000 1.118 200 T CB -0.186 68.729 68.868 0.079 0.000 0.909 200 T HN 0.305 nan 8.240 nan 0.000 0.501 201 E N 1.055 121.282 120.200 0.044 0.000 2.474 201 E HA 0.435 4.786 4.350 0.001 0.000 0.195 201 E C 0.932 177.554 176.600 0.036 0.000 1.039 201 E CA -0.313 56.113 56.400 0.043 0.000 0.881 201 E CB 0.237 29.961 29.700 0.040 0.000 0.970 201 E HN 0.660 nan 8.360 nan 0.000 0.486 202 A N 1.552 124.392 122.820 0.034 0.000 2.492 202 A HA 0.211 4.532 4.320 0.001 0.000 0.236 202 A C 1.705 179.306 177.584 0.028 0.000 1.078 202 A CA 0.772 52.829 52.037 0.033 0.000 0.773 202 A CB 0.242 19.263 19.000 0.036 0.000 1.023 202 A HN 0.243 nan 8.150 nan 0.000 0.504 203 K N 1.004 121.420 120.400 0.026 0.000 2.044 203 K HA -0.173 4.147 4.320 0.001 0.000 0.210 203 K C 0.819 177.431 176.600 0.021 0.000 1.049 203 K CA 2.174 58.474 56.287 0.022 0.000 0.927 203 K CB -0.543 31.970 32.500 0.021 0.000 0.713 203 K HN 0.826 nan 8.250 nan 0.000 0.443 204 N N -0.057 118.657 118.700 0.022 0.000 2.800 204 N HA 0.277 5.018 4.740 0.001 0.000 0.240 204 N C -2.481 173.042 175.510 0.022 0.000 1.096 204 N CA -2.533 50.530 53.050 0.021 0.000 0.877 204 N CB 1.554 40.054 38.487 0.020 0.000 1.138 204 N HN -0.071 nan 8.380 nan 0.000 0.509 205 P HA -0.141 nan 4.420 nan 0.000 0.214 205 P C 0.948 178.255 177.300 0.012 0.000 1.163 205 P CA 1.539 64.649 63.100 0.017 0.000 0.889 205 P CB 0.308 32.017 31.700 0.015 0.000 0.790 206 A N -0.454 122.374 122.820 0.013 0.000 1.933 206 A HA -0.097 4.224 4.320 0.001 0.000 0.218 206 A C 2.482 180.077 177.584 0.019 0.000 1.175 206 A CA 2.094 54.138 52.037 0.012 0.000 0.628 206 A CB -1.851 17.159 19.000 0.016 0.000 0.814 206 A HN 0.295 nan 8.150 nan 0.000 0.444 207 G N -0.592 108.222 108.800 0.023 0.000 2.402 207 G HA2 0.030 3.990 3.960 0.001 0.000 0.216 207 G HA3 0.030 3.990 3.960 0.001 0.000 0.216 207 G C 1.745 176.669 174.900 0.040 0.000 1.162 207 G CA 1.378 46.495 45.100 0.029 0.000 0.777 207 G HN 0.774 nan 8.290 nan 0.000 0.539 208 A N 1.254 124.100 122.820 0.043 0.000 1.877 208 A HA 0.266 4.586 4.320 0.001 0.000 0.216 208 A C 2.836 180.473 177.584 0.088 0.000 1.186 208 A CA 2.283 54.359 52.037 0.066 0.000 0.620 208 A CB -0.873 18.161 19.000 0.057 0.000 0.822 208 A HN 0.785 nan 8.150 nan 0.000 0.443 209 A N -0.399 122.445 122.820 0.040 0.000 1.883 209 A HA -0.211 4.109 4.320 0.001 0.000 0.217 209 A C 2.285 179.910 177.584 0.069 0.000 1.186 209 A CA 1.833 53.881 52.037 0.017 0.000 0.624 209 A CB -0.564 18.415 19.000 -0.034 0.000 0.822 209 A HN 0.534 nan 8.150 nan 0.000 0.444 210 R N -0.543 119.989 120.500 0.053 0.000 2.083 210 R HA -0.144 4.196 4.340 0.001 0.000 0.237 210 R C 2.363 178.709 176.300 0.076 0.000 1.137 210 R CA 1.493 57.627 56.100 0.055 0.000 0.951 210 R CB -0.417 29.904 30.300 0.036 0.000 0.851 210 R HN 0.476 nan 8.270 nan 0.000 0.434 211 A N 0.217 123.086 122.820 0.080 0.000 1.902 211 A HA -0.198 4.122 4.320 0.001 0.000 0.217 211 A C 2.011 179.638 177.584 0.072 0.000 1.181 211 A CA 1.256 53.331 52.037 0.063 0.000 0.623 211 A CB -0.766 18.267 19.000 0.055 0.000 0.818 211 A HN 0.495 nan 8.150 nan 0.000 0.443 212 F N 0.466 120.402 119.950 -0.024 0.000 2.069 212 F HA -0.201 4.327 4.527 0.001 0.000 0.298 212 F C 2.304 178.075 175.800 -0.048 0.000 1.113 212 F CA 2.301 60.274 58.000 -0.044 0.000 1.214 212 F CB 0.020 38.991 39.000 -0.049 0.000 0.978 212 F HN 0.174 nan 8.300 nan 0.000 0.474 213 K N 0.752 121.318 120.400 0.276 0.000 2.097 213 K HA -0.172 4.149 4.320 0.001 0.000 0.206 213 K C 1.578 178.227 176.600 0.082 0.000 1.049 213 K CA 1.948 58.333 56.287 0.163 0.000 0.933 213 K CB -0.649 31.912 32.500 0.103 0.000 0.717 213 K HN 0.198 nan 8.250 nan 0.000 0.442 214 D N 0.110 120.544 120.400 0.057 0.000 2.144 214 D HA -0.151 4.490 4.640 0.001 0.000 0.199 214 D C 1.724 178.031 176.300 0.011 0.000 0.984 214 D CA 1.080 55.099 54.000 0.032 0.000 0.834 214 D CB -0.089 40.725 40.800 0.022 0.000 0.955 214 D HN 0.337 nan 8.370 nan 0.000 0.465 215 E N 0.470 120.649 120.200 -0.035 0.000 2.106 215 E HA -0.077 4.274 4.350 0.001 0.000 0.192 215 E C 2.107 178.704 176.600 -0.004 0.000 0.984 215 E CA 0.561 56.914 56.400 -0.078 0.000 0.806 215 E CB -0.280 29.299 29.700 -0.203 0.000 0.750 215 E HN 0.274 nan 8.360 nan 0.000 0.458 216 I N 0.525 121.114 120.570 0.032 0.000 2.163 216 I HA -0.332 3.839 4.170 0.001 0.000 0.243 216 I C 2.248 178.549 176.117 0.308 0.000 1.085 216 I CA 1.463 62.908 61.300 0.241 0.000 1.347 216 I CB -0.257 37.810 38.000 0.112 0.000 1.044 216 I HN 0.094 nan 8.210 nan 0.000 0.408 217 K N 0.206 120.701 120.400 0.159 0.000 2.063 217 K HA -0.241 4.079 4.320 0.001 0.000 0.208 217 K C 2.276 178.939 176.600 0.105 0.000 1.048 217 K CA 1.423 57.788 56.287 0.131 0.000 0.928 217 K CB -0.271 32.274 32.500 0.076 0.000 0.713 217 K HN 0.257 nan 8.250 nan 0.000 0.442 218 R N 1.071 121.607 120.500 0.060 0.000 2.075 218 R HA -0.078 4.263 4.340 0.001 0.000 0.232 218 R C 2.133 178.413 176.300 -0.034 0.000 1.126 218 R CA 1.279 57.383 56.100 0.005 0.000 0.963 218 R CB -0.100 30.187 30.300 -0.023 0.000 0.858 218 R HN 0.147 nan 8.270 nan 0.000 0.435 219 I N -1.046 119.493 120.570 -0.052 0.000 2.277 219 I HA -0.192 3.978 4.170 0.001 0.000 0.243 219 I C 1.701 177.602 176.117 -0.360 0.000 1.094 219 I CA 0.850 61.968 61.300 -0.305 0.000 1.393 219 I CB -0.168 37.460 38.000 -0.619 0.000 1.078 219 I HN 0.297 nan 8.210 nan 0.000 0.417 220 W N 1.236 122.548 121.300 0.019 0.000 3.177 220 W HA 0.316 4.977 4.660 0.001 0.000 0.309 220 W C 1.217 177.753 176.519 0.028 0.000 1.224 220 W CA 0.012 57.380 57.345 0.037 0.000 1.718 220 W CB -0.200 29.298 29.460 0.063 0.000 1.078 220 W HN -0.019 nan 8.180 nan 0.000 0.618 221 G N 0.000 108.905 108.800 0.176 0.000 5.446 221 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 221 G CA 0.000 45.171 45.100 0.118 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925