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 3exr_1_C 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 0.000 176.023 176.000 0.038 0.000 1.003 4 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 4 Q CB 0.000 nan 28.738 nan 0.000 1.108 5 L N 1.465 122.699 121.223 0.019 0.000 2.466 5 L HA 0.590 4.930 4.340 -0.000 0.000 0.257 5 L C -1.838 174.958 176.870 -0.123 0.000 1.189 5 L CA -1.885 52.953 54.840 -0.003 0.000 0.813 5 L CB 0.801 42.884 42.059 0.040 0.000 1.118 5 L HN 0.587 nan 8.230 nan 0.000 0.471 6 P HA 0.000 nan 4.420 nan 0.000 0.264 6 P C -1.074 176.083 177.300 -0.237 0.000 1.183 6 P CA 0.209 63.089 63.100 -0.367 0.000 0.763 6 P CB 0.143 31.510 31.700 -0.555 0.000 0.807 7 N N 1.451 119.951 118.700 -0.333 0.000 2.479 7 N HA 0.191 4.931 4.740 -0.000 0.000 0.257 7 N C -0.436 175.000 175.510 -0.124 0.000 1.232 7 N CA -0.535 52.369 53.050 -0.244 0.000 0.920 7 N CB 0.209 38.488 38.487 -0.347 0.000 1.105 7 N HN 0.315 nan 8.380 nan 0.000 0.444 8 L N 1.871 123.040 121.223 -0.089 0.000 2.264 8 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 8 L C -0.463 176.305 176.870 -0.170 0.000 1.044 8 L CA -0.072 54.701 54.840 -0.112 0.000 0.807 8 L CB 0.891 42.888 42.059 -0.104 0.000 1.192 8 L HN 0.544 nan 8.230 nan 0.000 0.425 9 Q N 3.470 123.160 119.800 -0.184 0.000 2.342 9 Q HA 0.617 4.957 4.340 -0.000 0.000 0.267 9 Q C -1.820 174.068 176.000 -0.187 0.000 1.038 9 Q CA -0.749 54.959 55.803 -0.159 0.000 0.832 9 Q CB 2.378 31.063 28.738 -0.088 0.000 1.323 9 Q HN 0.620 nan 8.270 nan 0.000 0.448 10 V N 2.872 122.686 119.914 -0.167 0.000 2.398 10 V HA 0.821 4.941 4.120 -0.000 0.000 0.286 10 V C -0.964 175.076 176.094 -0.090 0.000 1.026 10 V CA -0.323 61.891 62.300 -0.143 0.000 0.868 10 V CB 1.245 32.983 31.823 -0.142 0.000 0.982 10 V HN 0.893 nan 8.190 nan 0.000 0.443 11 A N 7.433 130.212 122.820 -0.068 0.000 2.274 11 A HA 0.748 5.068 4.320 -0.000 0.000 0.309 11 A C -0.586 176.973 177.584 -0.042 0.000 1.226 11 A CA -0.522 51.491 52.037 -0.039 0.000 0.853 11 A CB 0.405 19.390 19.000 -0.026 0.000 1.146 11 A HN 0.900 nan 8.150 nan 0.000 0.518 12 L N 3.116 124.333 121.223 -0.010 0.000 2.297 12 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 12 L C -0.465 176.381 176.870 -0.039 0.000 1.040 12 L CA -0.326 54.534 54.840 0.033 0.000 0.867 12 L CB 0.972 43.125 42.059 0.157 0.000 1.244 12 L HN 0.649 nan 8.230 nan 0.000 0.433 13 D N 0.120 120.364 120.400 -0.259 0.000 2.463 13 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 13 D C 0.376 176.560 176.300 -0.193 0.000 1.174 13 D CA -0.154 53.743 54.000 -0.172 0.000 0.829 13 D CB 0.222 40.943 40.800 -0.131 0.000 0.993 13 D HN 0.480 nan 8.370 nan 0.000 0.497 14 H N -0.235 118.841 119.070 0.009 0.000 2.757 14 H HA 0.131 4.687 4.556 -0.000 0.000 0.370 14 H C 1.243 176.575 175.328 0.007 0.000 1.172 14 H CA 0.277 56.331 56.048 0.009 0.000 1.426 14 H CB 0.800 30.566 29.762 0.008 0.000 1.438 14 H HN -0.245 nan 8.280 nan 0.000 0.612 15 S N 0.650 116.429 115.700 0.130 0.000 2.575 15 S HA 0.023 4.493 4.470 -0.000 0.000 0.215 15 S C -0.036 174.600 174.600 0.060 0.000 0.966 15 S CA -0.061 58.181 58.200 0.069 0.000 0.911 15 S CB -0.582 62.645 63.200 0.045 0.000 0.780 15 S HN 0.744 nan 8.310 nan 0.000 0.514 16 N N -0.620 118.125 118.700 0.075 0.000 2.732 16 N HA 0.350 5.090 4.740 -0.000 0.000 0.259 16 N C 0.048 175.572 175.510 0.025 0.000 1.402 16 N CA -0.887 52.186 53.050 0.038 0.000 0.829 16 N CB 0.190 38.690 38.487 0.021 0.000 1.495 16 N HN -0.136 nan 8.380 nan 0.000 0.511 17 L N 0.648 121.875 121.223 0.007 0.000 2.027 17 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 17 L C 2.194 179.043 176.870 -0.035 0.000 1.074 17 L CA 1.937 56.775 54.840 -0.004 0.000 0.745 17 L CB -0.756 41.301 42.059 -0.003 0.000 0.898 17 L HN 0.859 nan 8.230 nan 0.000 0.433 18 K N -1.368 119.007 120.400 -0.041 0.000 2.097 18 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 18 K C 1.972 178.494 176.600 -0.129 0.000 1.049 18 K CA 1.514 57.764 56.287 -0.063 0.000 0.933 18 K CB -1.179 31.295 32.500 -0.044 0.000 0.717 18 K HN 0.338 nan 8.250 nan 0.000 0.442 19 G N 1.213 109.905 108.800 -0.180 0.000 2.421 19 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 19 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 19 G C 1.747 176.164 174.900 -0.804 0.000 1.171 19 G CA 1.022 45.857 45.100 -0.441 0.000 0.775 19 G HN 0.480 nan 8.290 nan 0.000 0.543 20 A N 0.668 123.226 122.820 -0.435 0.000 1.873 20 A HA 0.080 4.400 4.320 -0.000 0.000 0.215 20 A C 2.422 179.951 177.584 -0.091 0.000 1.186 20 A CA 1.285 53.229 52.037 -0.156 0.000 0.616 20 A CB -0.357 18.687 19.000 0.074 0.000 0.823 20 A HN 0.366 nan 8.150 nan 0.000 0.442 21 I N -0.557 119.971 120.570 -0.071 0.000 2.202 21 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 21 I C 2.601 178.705 176.117 -0.022 0.000 1.091 21 I CA 1.738 63.028 61.300 -0.017 0.000 1.368 21 I CB -0.616 37.373 38.000 -0.018 0.000 1.058 21 I HN 0.258 nan 8.210 nan 0.000 0.410 22 T N 0.812 115.321 114.554 -0.076 0.000 2.708 22 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 22 T C 2.066 176.742 174.700 -0.040 0.000 1.037 22 T CA 1.498 63.564 62.100 -0.058 0.000 1.146 22 T CB -0.344 68.476 68.868 -0.080 0.000 0.865 22 T HN 0.471 nan 8.240 nan 0.000 0.435 23 A N 1.468 124.236 122.820 -0.088 0.000 1.908 23 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 23 A C 2.640 180.241 177.584 0.028 0.000 1.181 23 A CA 1.946 53.977 52.037 -0.009 0.000 0.627 23 A CB -1.124 17.910 19.000 0.057 0.000 0.818 23 A HN 0.515 nan 8.150 nan 0.000 0.445 24 A N -0.702 122.144 122.820 0.042 0.000 1.902 24 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 24 A C 2.211 179.899 177.584 0.173 0.000 1.181 24 A CA 1.742 53.818 52.037 0.065 0.000 0.623 24 A CB -0.887 18.192 19.000 0.131 0.000 0.818 24 A HN 0.400 nan 8.150 nan 0.000 0.443 25 V N 0.972 121.005 119.914 0.199 0.000 2.427 25 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 25 V C 2.985 179.167 176.094 0.148 0.000 1.051 25 V CA 2.272 64.707 62.300 0.224 0.000 1.048 25 V CB -0.771 31.107 31.823 0.091 0.000 0.666 25 V HN 0.831 nan 8.190 nan 0.000 0.456 26 S N 0.728 116.474 115.700 0.077 0.000 2.402 26 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 26 S C 1.706 176.327 174.600 0.034 0.000 1.021 26 S CA 1.613 59.840 58.200 0.045 0.000 0.974 26 S CB -0.039 63.176 63.200 0.026 0.000 0.800 26 S HN 0.709 nan 8.310 nan 0.000 0.484 27 V N -2.317 117.604 119.914 0.013 0.000 3.502 27 V HA 0.581 4.701 4.120 -0.000 0.000 0.288 27 V C 2.061 178.095 176.094 -0.101 0.000 1.461 27 V CA 0.405 62.683 62.300 -0.037 0.000 1.029 27 V CB -0.652 31.133 31.823 -0.064 0.000 0.843 27 V HN 0.361 nan 8.190 nan 0.000 0.438 28 G N 1.738 110.455 108.800 -0.138 0.000 2.476 28 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 28 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 28 G C 1.289 176.036 174.900 -0.256 0.000 1.164 28 G CA 1.426 46.207 45.100 -0.532 0.000 0.768 28 G HN 0.530 nan 8.290 nan 0.000 0.560 29 N N 0.737 119.464 118.700 0.045 0.000 2.289 29 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 29 N C 1.781 177.285 175.510 -0.010 0.000 1.016 29 N CA 0.876 53.964 53.050 0.063 0.000 0.872 29 N CB -0.049 38.494 38.487 0.092 0.000 0.973 29 N HN 0.329 nan 8.380 nan 0.000 0.433 30 E N 0.208 120.384 120.200 -0.039 0.000 2.474 30 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 30 E C 0.604 177.162 176.600 -0.070 0.000 1.039 30 E CA -0.037 56.341 56.400 -0.037 0.000 0.881 30 E CB 0.354 30.041 29.700 -0.021 0.000 0.970 30 E HN 0.234 nan 8.360 nan 0.000 0.486 31 V N -2.274 117.566 119.914 -0.125 0.000 3.113 31 V HA 0.420 4.540 4.120 -0.000 0.000 0.316 31 V C 0.424 176.421 176.094 -0.162 0.000 1.125 31 V CA -0.775 61.432 62.300 -0.154 0.000 1.026 31 V CB 2.192 33.893 31.823 -0.204 0.000 1.080 31 V HN -0.269 nan 8.190 nan 0.000 0.444 32 D N 0.298 120.601 120.400 -0.161 0.000 2.338 32 D HA 0.220 4.860 4.640 -0.000 0.000 0.208 32 D C 0.199 176.371 176.300 -0.214 0.000 0.997 32 D CA 1.066 54.969 54.000 -0.161 0.000 0.880 32 D CB 1.334 42.048 40.800 -0.143 0.000 0.980 32 D HN 0.421 nan 8.370 nan 0.000 0.509 33 V N 1.642 121.419 119.914 -0.227 0.000 2.686 33 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 33 V C -0.502 175.453 176.094 -0.232 0.000 1.065 33 V CA -0.752 61.394 62.300 -0.256 0.000 0.894 33 V CB 2.786 34.485 31.823 -0.206 0.000 1.004 33 V HN -0.114 nan 8.190 nan 0.000 0.424 34 I N 3.295 123.721 120.570 -0.240 0.000 2.406 34 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 34 I C -0.216 175.831 176.117 -0.117 0.000 0.999 34 I CA -0.308 60.871 61.300 -0.201 0.000 1.124 34 I CB 1.946 39.779 38.000 -0.278 0.000 1.289 34 I HN 0.711 nan 8.210 nan 0.000 0.441 35 E N 5.528 125.687 120.200 -0.067 0.000 2.145 35 E HA 0.629 4.979 4.350 -0.000 0.000 0.270 35 E C -0.897 175.706 176.600 0.004 0.000 0.906 35 E CA -0.874 55.516 56.400 -0.016 0.000 0.761 35 E CB 1.650 31.354 29.700 0.008 0.000 1.116 35 E HN 0.719 nan 8.360 nan 0.000 0.408 36 A N 4.045 126.875 122.820 0.017 0.000 2.437 36 A HA 0.474 4.794 4.320 -0.000 0.000 0.303 36 A C 0.510 178.112 177.584 0.030 0.000 1.324 36 A CA 0.099 52.154 52.037 0.030 0.000 0.983 36 A CB 0.287 19.304 19.000 0.029 0.000 1.142 36 A HN 0.671 nan 8.150 nan 0.000 0.541 37 G N 1.652 110.468 108.800 0.028 0.000 2.569 37 G HA2 0.353 4.313 3.960 -0.000 0.000 0.249 37 G HA3 0.353 4.313 3.960 -0.000 0.000 0.249 37 G C 0.924 175.834 174.900 0.016 0.000 1.216 37 G CA 0.358 45.470 45.100 0.020 0.000 0.845 37 G HN 0.632 nan 8.290 nan 0.000 0.568 38 T N 0.906 115.466 114.554 0.009 0.000 2.720 38 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 38 T C 2.563 177.259 174.700 -0.007 0.000 1.037 38 T CA 1.382 63.479 62.100 -0.006 0.000 1.144 38 T CB -0.277 68.575 68.868 -0.027 0.000 0.864 38 T HN 0.180 nan 8.240 nan 0.000 0.444 39 V N 0.592 120.501 119.914 -0.008 0.000 2.332 39 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 39 V C 2.831 178.930 176.094 0.009 0.000 1.055 39 V CA 1.564 63.861 62.300 -0.006 0.000 1.038 39 V CB -0.771 31.045 31.823 -0.011 0.000 0.651 39 V HN 0.686 nan 8.190 nan 0.000 0.450 40 C N -0.532 118.780 119.300 0.020 0.000 2.476 40 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 40 C C 2.613 177.620 174.990 0.028 0.000 1.274 40 C CA 0.772 59.814 59.018 0.041 0.000 1.713 40 C CB -1.022 26.760 27.740 0.070 0.000 2.039 40 C HN 0.561 nan 8.230 nan 0.000 0.484 41 L N 0.532 121.767 121.223 0.020 0.000 2.079 41 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 41 L C 2.462 179.336 176.870 0.007 0.000 1.081 41 L CA 1.418 56.267 54.840 0.014 0.000 0.752 41 L CB -0.579 41.486 42.059 0.010 0.000 0.896 41 L HN 0.393 nan 8.230 nan 0.000 0.433 42 L N -0.964 120.260 121.223 0.002 0.000 2.265 42 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 42 L C 2.708 179.578 176.870 0.001 0.000 1.117 42 L CA 0.740 55.578 54.840 -0.003 0.000 0.782 42 L CB -0.387 41.666 42.059 -0.011 0.000 0.914 42 L HN 0.357 nan 8.230 nan 0.000 0.441 43 Q N -0.598 119.206 119.800 0.008 0.000 2.123 43 Q HA -0.051 4.289 4.340 -0.000 0.000 0.196 43 Q C 2.143 178.149 176.000 0.011 0.000 0.958 43 Q CA 1.791 57.600 55.803 0.011 0.000 0.841 43 Q CB 0.175 28.924 28.738 0.019 0.000 0.915 43 Q HN 0.550 nan 8.270 nan 0.000 0.455 44 V N -4.338 115.584 119.914 0.013 0.000 3.645 44 V HA 0.510 4.630 4.120 -0.000 0.000 0.275 44 V C 0.809 176.909 176.094 0.009 0.000 1.356 44 V CA 0.642 62.949 62.300 0.012 0.000 1.051 44 V CB 0.195 32.027 31.823 0.016 0.000 0.828 44 V HN 0.313 nan 8.190 nan 0.000 0.441 45 G N 1.592 110.397 108.800 0.008 0.000 2.741 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.222 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.222 45 G C 0.588 175.493 174.900 0.008 0.000 1.364 45 G CA 0.545 45.649 45.100 0.006 0.000 0.866 45 G HN 1.590 nan 8.290 nan 0.000 0.555 46 S N -0.955 114.749 115.700 0.007 0.000 2.558 46 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 46 S C 1.661 176.266 174.600 0.008 0.000 0.975 46 S CA 1.343 59.548 58.200 0.008 0.000 0.912 46 S CB 0.331 63.535 63.200 0.007 0.000 0.776 46 S HN 0.865 nan 8.310 nan 0.000 0.526 47 E N 0.892 121.096 120.200 0.006 0.000 2.171 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 47 E C 1.870 178.475 176.600 0.008 0.000 0.997 47 E CA 1.214 57.617 56.400 0.005 0.000 0.810 47 E CB -0.286 29.416 29.700 0.002 0.000 0.738 47 E HN 0.522 nan 8.360 nan 0.000 0.467 48 L N 0.307 121.537 121.223 0.012 0.000 2.081 48 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 48 L C 2.128 179.012 176.870 0.022 0.000 1.080 48 L CA 1.484 56.335 54.840 0.019 0.000 0.754 48 L CB -0.517 41.557 42.059 0.024 0.000 0.893 48 L HN 0.045 nan 8.230 nan 0.000 0.433 49 V N -0.263 119.662 119.914 0.018 0.000 2.343 49 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 49 V C 2.604 178.708 176.094 0.016 0.000 1.051 49 V CA 2.098 64.408 62.300 0.017 0.000 1.036 49 V CB -0.687 31.144 31.823 0.012 0.000 0.654 49 V HN 0.627 nan 8.190 nan 0.000 0.451 50 E N -0.120 120.086 120.200 0.010 0.000 2.152 50 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 50 E C 2.173 178.774 176.600 0.002 0.000 0.983 50 E CA 1.083 57.486 56.400 0.004 0.000 0.818 50 E CB 0.088 29.788 29.700 -0.000 0.000 0.758 50 E HN 0.422 nan 8.360 nan 0.000 0.467 51 V N 1.373 121.290 119.914 0.005 0.000 2.332 51 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 51 V C 2.408 178.511 176.094 0.015 0.000 1.055 51 V CA 1.522 63.822 62.300 -0.000 0.000 1.038 51 V CB -0.449 31.375 31.823 0.002 0.000 0.651 51 V HN 0.353 nan 8.190 nan 0.000 0.450 52 L N -0.328 120.928 121.223 0.055 0.000 2.083 52 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 52 L C 2.741 179.691 176.870 0.133 0.000 1.083 52 L CA 1.569 56.493 54.840 0.139 0.000 0.752 52 L CB -0.590 41.542 42.059 0.122 0.000 0.899 52 L HN 0.277 nan 8.230 nan 0.000 0.433 53 R N 0.091 120.625 120.500 0.057 0.000 2.081 53 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 53 R C 2.471 178.773 176.300 0.004 0.000 1.131 53 R CA 2.012 58.132 56.100 0.034 0.000 0.960 53 R CB -0.879 29.426 30.300 0.007 0.000 0.856 53 R HN 0.185 nan 8.270 nan 0.000 0.436 54 S N -0.447 115.238 115.700 -0.025 0.000 2.368 54 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 54 S C 1.833 176.350 174.600 -0.138 0.000 1.030 54 S CA 1.246 59.408 58.200 -0.064 0.000 0.999 54 S CB -0.210 62.954 63.200 -0.059 0.000 0.844 54 S HN 0.411 nan 8.310 nan 0.000 0.459 55 L N -0.673 120.424 121.223 -0.210 0.000 2.156 55 L HA 0.122 4.461 4.340 -0.000 0.000 0.208 55 L C -0.065 176.308 176.870 -0.830 0.000 1.095 55 L CA 0.754 55.264 54.840 -0.551 0.000 0.770 55 L CB -0.049 41.600 42.059 -0.683 0.000 0.914 55 L HN 0.288 nan 8.230 nan 0.000 0.439 56 F N -1.532 118.393 119.950 -0.040 0.000 2.710 56 F HA 0.311 4.838 4.527 -0.000 0.000 0.345 56 F C -1.847 173.921 175.800 -0.053 0.000 1.362 56 F CA -1.861 56.110 58.000 -0.048 0.000 1.175 56 F CB 0.291 39.257 39.000 -0.057 0.000 1.561 56 F HN -0.211 nan 8.300 nan 0.000 0.593 57 P HA -0.100 nan 4.420 nan 0.000 0.220 57 P C 0.528 177.840 177.300 0.020 0.000 1.148 57 P CA 1.457 64.568 63.100 0.019 0.000 0.803 57 P CB 0.361 32.056 31.700 -0.008 0.000 0.782 58 D N -1.674 118.748 120.400 0.038 0.000 2.440 58 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 58 D C 0.394 176.686 176.300 -0.013 0.000 1.150 58 D CA 0.095 54.100 54.000 0.009 0.000 0.832 58 D CB 0.488 41.295 40.800 0.011 0.000 0.992 58 D HN 0.078 nan 8.370 nan 0.000 0.502 59 K N 0.609 121.003 120.400 -0.010 0.000 2.118 59 K HA 0.445 4.765 4.320 -0.000 0.000 0.254 59 K C -0.157 176.342 176.600 -0.167 0.000 0.961 59 K CA -0.564 55.669 56.287 -0.090 0.000 0.876 59 K CB 1.503 33.940 32.500 -0.105 0.000 1.077 59 K HN -0.143 nan 8.250 nan 0.000 0.440 60 I N 4.098 124.501 120.570 -0.279 0.000 2.556 60 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 60 I C -0.109 175.764 176.117 -0.406 0.000 1.114 60 I CA -0.070 60.951 61.300 -0.465 0.000 1.418 60 I CB 0.394 37.911 38.000 -0.804 0.000 1.394 60 I HN 0.247 nan 8.210 nan 0.000 0.552 61 I N 7.452 127.813 120.570 -0.348 0.000 2.378 61 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 61 I C -0.097 175.912 176.117 -0.180 0.000 0.992 61 I CA -0.638 60.538 61.300 -0.208 0.000 1.154 61 I CB 1.548 39.486 38.000 -0.103 0.000 1.315 61 I HN 0.128 nan 8.210 nan 0.000 0.448 62 V N 5.119 124.984 119.914 -0.082 0.000 2.435 62 V HA 0.631 4.751 4.120 -0.000 0.000 0.290 62 V C 0.434 176.554 176.094 0.044 0.000 1.030 62 V CA -0.788 61.541 62.300 0.047 0.000 0.881 62 V CB 1.688 33.590 31.823 0.131 0.000 0.983 62 V HN 0.857 nan 8.190 nan 0.000 0.445 63 A N 2.674 125.532 122.820 0.063 0.000 2.341 63 A HA 0.484 4.804 4.320 -0.000 0.000 0.326 63 A C -0.034 177.580 177.584 0.050 0.000 1.402 63 A CA -0.347 51.717 52.037 0.045 0.000 0.957 63 A CB 0.084 19.106 19.000 0.036 0.000 1.151 63 A HN 0.821 nan 8.150 nan 0.000 0.533 64 D N 3.255 123.681 120.400 0.042 0.000 2.619 64 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 64 D C 1.466 177.775 176.300 0.016 0.000 1.133 64 D CA 0.665 54.689 54.000 0.039 0.000 1.017 64 D CB 0.176 41.004 40.800 0.045 0.000 1.077 64 D HN 0.487 nan 8.370 nan 0.000 0.503 65 T N -1.026 113.533 114.554 0.008 0.000 3.081 65 T HA -0.007 4.343 4.350 -0.000 0.000 0.255 65 T C 1.028 175.710 174.700 -0.030 0.000 1.113 65 T CA -0.263 61.832 62.100 -0.009 0.000 1.082 65 T CB -0.309 68.555 68.868 -0.005 0.000 0.939 65 T HN 0.369 nan 8.240 nan 0.000 0.506 66 K N 0.322 120.702 120.400 -0.034 0.000 3.071 66 K HA -0.180 4.140 4.320 -0.000 0.000 0.262 66 K C 0.286 176.846 176.600 -0.066 0.000 0.977 66 K CA 0.168 56.417 56.287 -0.064 0.000 0.721 66 K CB -2.616 29.822 32.500 -0.103 0.000 1.293 66 K HN 0.676 nan 8.250 nan 0.000 0.475 67 C N 0.013 119.283 119.300 -0.049 0.000 2.523 67 C HA 0.189 4.649 4.460 -0.000 0.000 0.406 67 C C 1.803 176.764 174.990 -0.048 0.000 1.449 67 C CA 0.611 59.604 59.018 -0.041 0.000 1.588 67 C CB -0.174 27.547 27.740 -0.030 0.000 2.514 67 C HN 0.603 nan 8.230 nan 0.000 0.606 68 A N 3.476 126.273 122.820 -0.039 0.000 2.167 68 A HA 0.348 4.668 4.320 -0.000 0.000 0.208 68 A C 0.439 178.014 177.584 -0.015 0.000 1.198 68 A CA 0.573 52.592 52.037 -0.030 0.000 0.863 68 A CB 0.036 19.017 19.000 -0.031 0.000 0.904 68 A HN 0.882 nan 8.150 nan 0.000 0.484 69 D N -3.643 116.749 120.400 -0.013 0.000 2.692 69 D HA 0.463 5.103 4.640 -0.000 0.000 0.290 69 D C -0.245 176.052 176.300 -0.005 0.000 1.281 69 D CA 0.487 54.484 54.000 -0.005 0.000 0.804 69 D CB 1.349 42.147 40.800 -0.004 0.000 1.331 69 D HN 0.862 nan 8.370 nan 0.000 0.432 70 A N 0.285 123.104 122.820 -0.001 0.000 2.640 70 A HA -0.106 4.214 4.320 -0.000 0.000 0.300 70 A C 1.530 179.114 177.584 -0.000 0.000 1.499 70 A CA 2.011 54.048 52.037 0.000 0.000 0.759 70 A CB -2.105 16.895 19.000 -0.001 0.000 1.048 70 A HN 0.802 nan 8.150 nan 0.000 0.450 71 G N 0.104 108.905 108.800 0.001 0.000 2.491 71 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.218 71 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.218 71 G C 1.703 176.605 174.900 0.003 0.000 1.180 71 G CA 1.490 46.590 45.100 -0.000 0.000 0.774 71 G HN 1.695 nan 8.290 nan 0.000 0.562 72 G N -0.310 108.494 108.800 0.006 0.000 2.408 72 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 72 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 72 G C 1.849 176.753 174.900 0.007 0.000 1.150 72 G CA 1.733 46.837 45.100 0.007 0.000 0.776 72 G HN 0.408 nan 8.290 nan 0.000 0.542 73 T N 0.825 115.382 114.554 0.005 0.000 2.737 73 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 73 T C 2.599 177.301 174.700 0.004 0.000 1.038 73 T CA 1.232 63.335 62.100 0.004 0.000 1.144 73 T CB -0.274 68.596 68.868 0.003 0.000 0.866 73 T HN 0.052 nan 8.240 nan 0.000 0.434 74 V N 1.853 121.769 119.914 0.003 0.000 2.343 74 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 74 V C 2.892 178.990 176.094 0.007 0.000 1.051 74 V CA 1.743 64.045 62.300 0.002 0.000 1.036 74 V CB -1.242 30.580 31.823 -0.002 0.000 0.654 74 V HN 0.523 nan 8.190 nan 0.000 0.451 75 A N -0.085 122.740 122.820 0.009 0.000 1.902 75 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 75 A C 2.362 179.956 177.584 0.016 0.000 1.181 75 A CA 2.150 54.196 52.037 0.015 0.000 0.623 75 A CB -0.513 18.497 19.000 0.016 0.000 0.818 75 A HN 0.533 nan 8.150 nan 0.000 0.443 76 K N -0.375 120.033 120.400 0.012 0.000 2.032 76 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 76 K C 1.695 178.301 176.600 0.010 0.000 1.048 76 K CA 1.784 58.078 56.287 0.011 0.000 0.927 76 K CB -0.291 32.215 32.500 0.009 0.000 0.712 76 K HN 0.398 nan 8.250 nan 0.000 0.441 77 N N 1.251 119.956 118.700 0.009 0.000 2.104 77 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 77 N C 1.424 176.939 175.510 0.009 0.000 1.024 77 N CA 1.251 54.306 53.050 0.007 0.000 0.853 77 N CB -0.403 38.087 38.487 0.005 0.000 1.008 77 N HN 0.348 nan 8.380 nan 0.000 0.424 78 N N 0.380 119.087 118.700 0.012 0.000 2.333 78 N HA 0.055 4.795 4.740 -0.000 0.000 0.178 78 N C 1.565 177.085 175.510 0.016 0.000 1.018 78 N CA 0.666 53.725 53.050 0.015 0.000 0.882 78 N CB 0.032 38.531 38.487 0.019 0.000 0.984 78 N HN 0.179 nan 8.380 nan 0.000 0.434 79 A N 1.442 124.273 122.820 0.018 0.000 1.898 79 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 79 A C 2.428 180.019 177.584 0.011 0.000 1.181 79 A CA 1.546 53.594 52.037 0.018 0.000 0.620 79 A CB -0.842 18.172 19.000 0.023 0.000 0.819 79 A HN 0.196 nan 8.150 nan 0.000 0.442 80 V N -2.704 117.216 119.914 0.009 0.000 2.720 80 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 80 V C 1.987 178.084 176.094 0.004 0.000 1.082 80 V CA 1.854 64.158 62.300 0.006 0.000 1.101 80 V CB -0.928 30.898 31.823 0.005 0.000 0.693 80 V HN 0.426 nan 8.190 nan 0.000 0.479 81 R N 1.208 121.711 120.500 0.005 0.000 2.276 81 R HA 0.225 4.565 4.340 -0.000 0.000 0.203 81 R C 1.835 178.136 176.300 0.001 0.000 1.017 81 R CA 0.879 56.981 56.100 0.003 0.000 1.010 81 R CB -0.242 30.061 30.300 0.006 0.000 0.900 81 R HN 0.907 nan 8.270 nan 0.000 0.469 82 G N -0.297 108.503 108.800 0.001 0.000 2.154 82 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.186 82 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.186 82 G C 0.218 175.110 174.900 -0.013 0.000 1.000 82 G CA -0.037 45.060 45.100 -0.005 0.000 0.664 82 G HN 0.529 nan 8.290 nan 0.000 0.513 83 A N 0.126 122.943 122.820 -0.005 0.000 2.498 83 A HA 0.526 4.846 4.320 -0.000 0.000 0.239 83 A C 1.175 178.750 177.584 -0.014 0.000 1.068 83 A CA 1.036 53.068 52.037 -0.009 0.000 0.766 83 A CB 0.341 19.354 19.000 0.021 0.000 1.003 83 A HN 0.208 nan 8.150 nan 0.000 0.497 84 D N 0.493 120.851 120.400 -0.070 0.000 2.269 84 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 84 D C -0.199 176.194 176.300 0.154 0.000 0.962 84 D CA 1.034 54.987 54.000 -0.078 0.000 0.884 84 D CB 0.082 40.658 40.800 -0.375 0.000 1.023 84 D HN 0.653 nan 8.370 nan 0.000 0.484 85 W N 0.816 122.123 121.300 0.012 0.000 2.689 85 W HA 0.585 5.245 4.660 0.000 0.000 0.340 85 W C -0.101 176.418 176.519 -0.000 0.000 1.060 85 W CA -1.082 56.269 57.345 0.010 0.000 1.218 85 W CB 0.810 30.284 29.460 0.023 0.000 1.410 85 W HN -0.286 nan 8.180 nan 0.000 0.528 86 M N 2.560 122.288 119.600 0.215 0.000 2.393 86 M HA 0.380 4.860 4.480 -0.000 0.000 0.299 86 M C -0.180 176.151 176.300 0.052 0.000 1.103 86 M CA -0.313 55.052 55.300 0.108 0.000 0.910 86 M CB 2.092 34.731 32.600 0.065 0.000 1.659 86 M HN 0.468 nan 8.290 nan 0.000 0.445 87 T N 0.865 115.438 114.554 0.032 0.000 2.856 87 T HA 0.512 4.862 4.350 -0.000 0.000 0.292 87 T C -0.407 174.264 174.700 -0.048 0.000 0.980 87 T CA -0.602 61.488 62.100 -0.016 0.000 1.091 87 T CB 0.481 69.352 68.868 0.005 0.000 0.936 87 T HN 0.714 nan 8.240 nan 0.000 0.503 88 C N 3.647 122.886 119.300 -0.101 0.000 2.382 88 C HA 0.597 5.057 4.460 -0.000 0.000 0.327 88 C C 0.603 175.502 174.990 -0.152 0.000 1.250 88 C CA -0.999 57.948 59.018 -0.118 0.000 1.707 88 C CB 0.300 27.954 27.740 -0.144 0.000 2.272 88 C HN 1.026 nan 8.230 nan 0.000 0.506 89 I N 3.444 123.943 120.570 -0.117 0.000 2.813 89 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 89 I C 1.657 177.689 176.117 -0.141 0.000 1.196 89 I CA 0.033 61.267 61.300 -0.110 0.000 1.421 89 I CB 0.840 38.780 38.000 -0.099 0.000 1.365 89 I HN 0.961 nan 8.210 nan 0.000 0.591 90 C N 2.653 121.873 119.300 -0.134 0.000 2.419 90 C HA -0.057 4.403 4.460 -0.000 0.000 0.283 90 C C 2.343 177.393 174.990 0.100 0.000 1.373 90 C CA 0.583 59.522 59.018 -0.133 0.000 1.781 90 C CB -2.375 25.352 27.740 -0.021 0.000 1.886 90 C HN 0.891 nan 8.230 nan 0.000 0.520 91 S N 1.474 117.218 115.700 0.074 0.000 2.561 91 S HA 0.372 4.842 4.470 -0.000 0.000 0.225 91 S C 0.996 175.639 174.600 0.071 0.000 0.977 91 S CA 0.452 58.710 58.200 0.098 0.000 0.926 91 S CB -0.608 62.633 63.200 0.069 0.000 0.769 91 S HN 1.009 nan 8.310 nan 0.000 0.533 92 A N 3.048 125.885 122.820 0.030 0.000 2.540 92 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 92 A C 0.979 178.606 177.584 0.073 0.000 1.061 92 A CA 0.101 52.151 52.037 0.022 0.000 0.758 92 A CB -0.340 18.645 19.000 -0.026 0.000 0.991 92 A HN 0.618 nan 8.150 nan 0.000 0.502 93 T N 0.572 115.167 114.554 0.068 0.000 2.802 93 T HA 0.259 4.609 4.350 -0.000 0.000 0.305 93 T C 1.389 176.151 174.700 0.104 0.000 1.053 93 T CA -0.462 61.694 62.100 0.092 0.000 1.058 93 T CB 0.246 69.152 68.868 0.064 0.000 0.988 93 T HN 0.355 nan 8.240 nan 0.000 0.539 94 I N 1.627 122.274 120.570 0.128 0.000 2.163 94 I HA -0.038 4.132 4.170 -0.000 0.000 0.243 94 I C -0.479 175.686 176.117 0.080 0.000 1.085 94 I CA 0.866 62.244 61.300 0.130 0.000 1.347 94 I CB -2.728 35.349 38.000 0.129 0.000 1.044 94 I HN 0.549 nan 8.210 nan 0.000 0.408 95 P HA -0.123 nan 4.420 nan 0.000 0.216 95 P C 1.833 179.153 177.300 0.033 0.000 1.150 95 P CA 1.709 64.834 63.100 0.042 0.000 0.843 95 P CB -0.169 31.552 31.700 0.035 0.000 0.787 96 T N -1.048 113.526 114.554 0.033 0.000 2.737 96 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 96 T C 1.799 176.507 174.700 0.013 0.000 1.038 96 T CA 1.348 63.460 62.100 0.019 0.000 1.144 96 T CB -0.670 68.207 68.868 0.015 0.000 0.866 96 T HN 0.086 nan 8.240 nan 0.000 0.434 97 M N 0.543 120.154 119.600 0.018 0.000 2.132 97 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 97 M C 2.395 178.703 176.300 0.014 0.000 1.065 97 M CA 1.561 56.862 55.300 0.002 0.000 1.122 97 M CB -0.355 32.248 32.600 0.004 0.000 1.365 97 M HN 0.120 nan 8.290 nan 0.000 0.411 98 K N 0.378 120.797 120.400 0.031 0.000 2.057 98 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 98 K C 2.104 178.715 176.600 0.019 0.000 1.049 98 K CA 1.493 57.796 56.287 0.028 0.000 0.931 98 K CB -0.252 32.269 32.500 0.034 0.000 0.714 98 K HN 0.293 nan 8.250 nan 0.000 0.440 99 A N 1.444 124.274 122.820 0.017 0.000 1.902 99 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 99 A C 2.344 179.935 177.584 0.011 0.000 1.181 99 A CA 1.882 53.927 52.037 0.013 0.000 0.623 99 A CB -0.604 18.403 19.000 0.013 0.000 0.818 99 A HN 0.351 nan 8.150 nan 0.000 0.443 100 A N -0.288 122.536 122.820 0.008 0.000 1.902 100 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 100 A C 2.253 179.843 177.584 0.010 0.000 1.181 100 A CA 1.742 53.782 52.037 0.006 0.000 0.623 100 A CB -0.491 18.506 19.000 -0.004 0.000 0.818 100 A HN 0.566 nan 8.150 nan 0.000 0.443 101 R N -0.146 120.359 120.500 0.008 0.000 2.081 101 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 101 R C 2.068 178.378 176.300 0.016 0.000 1.131 101 R CA 1.727 57.834 56.100 0.011 0.000 0.960 101 R CB -0.216 30.088 30.300 0.006 0.000 0.856 101 R HN 0.442 nan 8.270 nan 0.000 0.436 102 K N -0.158 120.250 120.400 0.014 0.000 2.097 102 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 102 K C 2.058 178.667 176.600 0.016 0.000 1.050 102 K CA 1.227 57.523 56.287 0.014 0.000 0.938 102 K CB -0.075 32.433 32.500 0.013 0.000 0.718 102 K HN 0.244 nan 8.250 nan 0.000 0.442 103 A N 1.586 124.416 122.820 0.016 0.000 1.898 103 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 103 A C 2.096 179.693 177.584 0.021 0.000 1.181 103 A CA 1.018 53.065 52.037 0.016 0.000 0.620 103 A CB -0.450 18.559 19.000 0.014 0.000 0.819 103 A HN 0.272 nan 8.150 nan 0.000 0.442 104 I N -0.508 120.078 120.570 0.026 0.000 2.394 104 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 104 I C 2.261 178.401 176.117 0.039 0.000 1.136 104 I CA 1.422 62.744 61.300 0.037 0.000 1.425 104 I CB -0.132 37.899 38.000 0.051 0.000 1.079 104 I HN 0.437 nan 8.210 nan 0.000 0.425 105 E N 0.159 120.379 120.200 0.033 0.000 2.106 105 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 105 E C 1.554 178.169 176.600 0.025 0.000 0.984 105 E CA 1.455 57.874 56.400 0.031 0.000 0.806 105 E CB -0.049 29.665 29.700 0.024 0.000 0.750 105 E HN 0.480 nan 8.360 nan 0.000 0.458 106 D N 0.370 120.783 120.400 0.020 0.000 2.117 106 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 106 D C 1.685 177.995 176.300 0.016 0.000 0.982 106 D CA 0.881 54.891 54.000 0.016 0.000 0.828 106 D CB 0.138 40.946 40.800 0.014 0.000 0.967 106 D HN 0.092 nan 8.370 nan 0.000 0.464 107 I N -0.578 120.003 120.570 0.018 0.000 2.584 107 I HA -0.048 4.122 4.170 -0.000 0.000 0.255 107 I C 0.717 176.845 176.117 0.018 0.000 1.145 107 I CA 0.388 61.697 61.300 0.016 0.000 1.462 107 I CB 0.163 38.172 38.000 0.015 0.000 1.102 107 I HN -0.056 nan 8.210 nan 0.000 0.433 108 N N 0.861 119.575 118.700 0.025 0.000 2.791 108 N HA 0.174 4.914 4.740 -0.000 0.000 0.265 108 N C -1.968 173.563 175.510 0.036 0.000 1.580 108 N CA -1.925 51.142 53.050 0.028 0.000 0.809 108 N CB 0.785 39.292 38.487 0.034 0.000 1.178 108 N HN -0.049 nan 8.380 nan 0.000 0.499 109 P HA -0.029 nan 4.420 nan 0.000 0.223 109 P C 0.624 177.945 177.300 0.035 0.000 1.151 109 P CA 0.738 63.855 63.100 0.029 0.000 0.787 109 P CB 0.793 32.506 31.700 0.021 0.000 0.788 110 D N 0.693 121.114 120.400 0.034 0.000 2.078 110 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 110 D C 1.579 177.916 176.300 0.063 0.000 0.990 110 D CA 1.405 55.429 54.000 0.039 0.000 0.827 110 D CB 0.058 40.875 40.800 0.027 0.000 0.975 110 D HN 0.293 nan 8.370 nan 0.000 0.451 111 K N -0.837 119.609 120.400 0.076 0.000 2.521 111 K HA 0.213 4.533 4.320 -0.000 0.000 0.213 111 K C 0.705 177.425 176.600 0.200 0.000 1.223 111 K CA -0.122 56.245 56.287 0.134 0.000 1.013 111 K CB 1.821 34.363 32.500 0.071 0.000 1.017 111 K HN -0.069 nan 8.250 nan 0.000 0.591 112 G N 2.091 110.972 108.800 0.135 0.000 2.299 112 G HA2 0.071 4.031 3.960 -0.000 0.000 0.256 112 G HA3 0.071 4.031 3.960 -0.000 0.000 0.256 112 G C -0.513 174.481 174.900 0.156 0.000 1.259 112 G CA 0.407 45.595 45.100 0.146 0.000 0.943 112 G HN 0.116 nan 8.290 nan 0.000 0.479 113 E N 1.044 121.370 120.200 0.210 0.000 2.392 113 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 113 E C -0.829 175.798 176.600 0.045 0.000 0.964 113 E CA -0.935 55.515 56.400 0.083 0.000 0.777 113 E CB 1.996 31.675 29.700 -0.034 0.000 1.249 113 E HN 0.204 nan 8.360 nan 0.000 0.449 114 I N 1.772 122.320 120.570 -0.036 0.000 2.498 114 I HA 0.262 4.432 4.170 -0.000 0.000 0.301 114 I C -0.094 175.941 176.117 -0.136 0.000 0.984 114 I CA -0.446 60.820 61.300 -0.057 0.000 1.204 114 I CB 1.312 39.279 38.000 -0.055 0.000 1.362 114 I HN 0.481 nan 8.210 nan 0.000 0.471 115 Q N 3.760 123.478 119.800 -0.136 0.000 2.353 115 Q HA 0.549 4.889 4.340 -0.000 0.000 0.268 115 Q C -1.112 174.764 176.000 -0.208 0.000 1.045 115 Q CA -0.828 54.866 55.803 -0.182 0.000 0.811 115 Q CB 3.043 31.681 28.738 -0.167 0.000 1.305 115 Q HN 0.339 nan 8.270 nan 0.000 0.447 116 V N 2.490 122.223 119.914 -0.301 0.000 2.385 116 V HA 0.111 4.231 4.120 -0.000 0.000 0.269 116 V C 0.160 176.034 176.094 -0.366 0.000 1.043 116 V CA -0.508 61.500 62.300 -0.487 0.000 0.906 116 V CB 1.046 32.271 31.823 -0.997 0.000 0.995 116 V HN 0.659 nan 8.190 nan 0.000 0.467 117 E N 4.979 125.043 120.200 -0.226 0.000 2.180 117 E HA 0.276 4.626 4.350 -0.000 0.000 0.283 117 E C -0.647 175.923 176.600 -0.050 0.000 1.061 117 E CA -0.155 56.226 56.400 -0.033 0.000 0.861 117 E CB 1.338 31.118 29.700 0.134 0.000 1.056 117 E HN 0.517 nan 8.360 nan 0.000 0.407 118 L N 5.051 126.182 121.223 -0.152 0.000 2.261 118 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 118 L C -0.530 176.162 176.870 -0.297 0.000 1.059 118 L CA -0.275 54.373 54.840 -0.320 0.000 0.816 118 L CB -0.016 41.657 42.059 -0.644 0.000 1.191 118 L HN 0.421 nan 8.230 nan 0.000 0.431 119 Y N 1.341 121.616 120.300 -0.041 0.000 2.524 119 Y HA 0.638 5.188 4.550 -0.000 0.000 0.347 119 Y C 0.874 176.840 175.900 0.110 0.000 1.005 119 Y CA 0.012 58.100 58.100 -0.019 0.000 1.025 119 Y CB 2.252 40.656 38.460 -0.093 0.000 1.275 119 Y HN 0.735 nan 8.280 nan 0.000 0.460 120 G N 1.829 110.750 108.800 0.202 0.000 2.575 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 120 G C -0.727 174.258 174.900 0.142 0.000 1.264 120 G CA -0.003 45.184 45.100 0.145 0.000 0.935 120 G HN 0.616 nan 8.290 nan 0.000 0.568 121 D N 1.931 122.378 120.400 0.078 0.000 2.713 121 D HA 0.246 4.886 4.640 -0.000 0.000 0.229 121 D C 1.011 177.314 176.300 0.005 0.000 1.136 121 D CA 0.100 54.084 54.000 -0.027 0.000 1.010 121 D CB -0.596 40.184 40.800 -0.033 0.000 1.084 121 D HN 0.536 nan 8.370 nan 0.000 0.495 122 W N 1.288 122.587 121.300 -0.002 0.000 2.215 122 W HA 0.443 5.103 4.660 0.000 0.000 0.342 122 W C 0.002 176.449 176.519 -0.121 0.000 1.237 122 W CA -0.736 56.613 57.345 0.006 0.000 1.283 122 W CB 0.045 29.578 29.460 0.122 0.000 1.131 122 W HN 0.005 nan 8.180 nan 0.000 0.606 123 T N -1.058 113.517 114.554 0.035 0.000 2.930 123 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 123 T C 0.264 174.914 174.700 -0.083 0.000 1.052 123 T CA -0.564 61.405 62.100 -0.219 0.000 1.017 123 T CB 1.488 70.289 68.868 -0.112 0.000 1.137 123 T HN 0.381 nan 8.240 nan 0.000 0.511 124 Y N 0.305 120.633 120.300 0.046 0.000 2.373 124 Y HA 0.019 4.569 4.550 -0.000 0.000 0.293 124 Y C 2.222 178.115 175.900 -0.011 0.000 1.129 124 Y CA 0.897 59.056 58.100 0.097 0.000 1.226 124 Y CB -0.522 37.986 38.460 0.080 0.000 1.000 124 Y HN 0.626 nan 8.280 nan 0.000 0.549 125 D N -0.052 120.392 120.400 0.072 0.000 2.117 125 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 125 D C 1.961 178.180 176.300 -0.135 0.000 0.987 125 D CA 1.306 55.299 54.000 -0.011 0.000 0.829 125 D CB -0.319 40.476 40.800 -0.009 0.000 0.961 125 D HN 0.439 nan 8.370 nan 0.000 0.460 126 Q N 0.302 119.966 119.800 -0.227 0.000 2.084 126 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 126 Q C 2.228 177.552 176.000 -1.128 0.000 0.978 126 Q CA 1.446 56.952 55.803 -0.496 0.000 0.844 126 Q CB -0.136 28.396 28.738 -0.343 0.000 0.898 126 Q HN 0.220 nan 8.270 nan 0.000 0.426 127 A N 0.659 122.891 122.820 -0.980 0.000 1.933 127 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 127 A C 2.027 179.539 177.584 -0.120 0.000 1.175 127 A CA 1.714 53.260 52.037 -0.819 0.000 0.628 127 A CB -0.485 18.453 19.000 -0.104 0.000 0.814 127 A HN 0.257 nan 8.150 nan 0.000 0.444 128 Q N -0.039 119.712 119.800 -0.082 0.000 2.167 128 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 128 Q C 2.042 178.012 176.000 -0.050 0.000 0.970 128 Q CA 2.042 57.840 55.803 -0.008 0.000 0.855 128 Q CB -0.425 28.315 28.738 0.003 0.000 0.911 128 Q HN 0.777 nan 8.270 nan 0.000 0.438 129 Q N -1.335 118.379 119.800 -0.143 0.000 2.119 129 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 129 Q C 1.602 177.645 176.000 0.072 0.000 0.972 129 Q CA 1.309 57.074 55.803 -0.064 0.000 0.847 129 Q CB -0.226 28.464 28.738 -0.080 0.000 0.903 129 Q HN 0.484 nan 8.270 nan 0.000 0.433 130 W N 0.916 122.287 121.300 0.118 0.000 2.355 130 W HA -0.121 4.539 4.660 -0.000 0.000 0.309 130 W C 1.918 178.453 176.519 0.027 0.000 1.206 130 W CA 0.610 58.022 57.345 0.111 0.000 1.284 130 W CB -1.083 28.509 29.460 0.219 0.000 1.145 130 W HN 0.180 nan 8.180 nan 0.000 0.502 131 L N 0.198 121.511 121.223 0.150 0.000 2.042 131 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 131 L C 2.126 178.976 176.870 -0.034 0.000 1.076 131 L CA 1.541 56.329 54.840 -0.086 0.000 0.749 131 L CB -1.012 40.908 42.059 -0.230 0.000 0.893 131 L HN -0.131 nan 8.230 nan 0.000 0.432 132 D N 0.356 120.756 120.400 0.001 0.000 2.218 132 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 132 D C 2.055 178.368 176.300 0.021 0.000 0.976 132 D CA 1.428 55.429 54.000 0.002 0.000 0.853 132 D CB -0.034 40.770 40.800 0.006 0.000 0.939 132 D HN 0.346 nan 8.370 nan 0.000 0.481 133 A N -0.382 122.474 122.820 0.059 0.000 2.238 133 A HA 0.399 4.719 4.320 -0.000 0.000 0.208 133 A C 1.765 179.372 177.584 0.039 0.000 1.177 133 A CA 1.065 53.141 52.037 0.066 0.000 0.804 133 A CB -0.168 18.905 19.000 0.121 0.000 0.823 133 A HN 0.258 nan 8.150 nan 0.000 0.482 134 G N -1.240 107.567 108.800 0.013 0.000 2.141 134 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.231 134 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.231 134 G C -0.011 174.871 174.900 -0.030 0.000 0.984 134 G CA 0.152 45.242 45.100 -0.018 0.000 0.660 134 G HN 0.455 nan 8.290 nan 0.000 0.525 135 I N 1.840 122.409 120.570 -0.002 0.000 2.339 135 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 135 I C 0.874 176.972 176.117 -0.031 0.000 0.994 135 I CA -0.035 61.263 61.300 -0.004 0.000 1.191 135 I CB 1.985 40.011 38.000 0.043 0.000 1.343 135 I HN 0.227 nan 8.210 nan 0.000 0.458 136 S N 4.009 119.640 115.700 -0.116 0.000 2.941 136 S HA 0.351 4.821 4.470 -0.000 0.000 0.251 136 S C -0.090 174.461 174.600 -0.082 0.000 1.029 136 S CA -0.642 57.400 58.200 -0.264 0.000 1.062 136 S CB 0.090 63.087 63.200 -0.338 0.000 0.977 136 S HN 0.638 nan 8.310 nan 0.000 0.552 137 Q N 0.777 120.589 119.800 0.020 0.000 2.365 137 Q HA 0.838 5.178 4.340 -0.000 0.000 0.269 137 Q C -1.219 174.792 176.000 0.019 0.000 1.061 137 Q CA -0.764 55.004 55.803 -0.057 0.000 0.816 137 Q CB 2.377 30.895 28.738 -0.366 0.000 1.325 137 Q HN 0.492 nan 8.270 nan 0.000 0.446 138 A N 2.347 125.116 122.820 -0.085 0.000 2.486 138 A HA 0.648 4.968 4.320 -0.000 0.000 0.300 138 A C -1.278 176.194 177.584 -0.186 0.000 1.048 138 A CA -0.630 51.251 52.037 -0.260 0.000 0.696 138 A CB 1.224 19.875 19.000 -0.582 0.000 1.278 138 A HN 0.556 nan 8.150 nan 0.000 0.405 139 I N 1.953 122.415 120.570 -0.179 0.000 2.330 139 I HA 0.261 4.430 4.170 -0.000 0.000 0.289 139 I C -0.811 175.255 176.117 -0.085 0.000 1.001 139 I CA -0.343 60.889 61.300 -0.114 0.000 1.193 139 I CB 0.495 38.447 38.000 -0.080 0.000 1.345 139 I HN 0.715 nan 8.210 nan 0.000 0.461 140 Y N 6.044 126.263 120.300 -0.135 0.000 2.331 140 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 140 Y C -0.413 175.505 175.900 0.029 0.000 0.992 140 Y CA -0.363 57.738 58.100 0.002 0.000 1.121 140 Y CB 0.929 39.459 38.460 0.117 0.000 1.184 140 Y HN 0.517 nan 8.280 nan 0.000 0.469 141 H N 3.371 122.207 119.070 -0.391 0.000 2.457 141 H HA 0.240 4.796 4.556 0.000 0.000 0.335 141 H C -0.627 174.515 175.328 -0.309 0.000 1.115 141 H CA -0.702 55.215 56.048 -0.218 0.000 1.219 141 H CB 1.282 30.805 29.762 -0.398 0.000 1.471 141 H HN 0.638 nan 8.280 nan 0.000 0.491 142 Q N 1.935 121.647 119.800 -0.146 0.000 2.315 142 Q HA 0.040 4.380 4.340 -0.000 0.000 0.289 142 Q C -0.360 175.430 176.000 -0.350 0.000 1.044 142 Q CA -0.081 55.326 55.803 -0.659 0.000 0.920 142 Q CB 0.510 28.753 28.738 -0.825 0.000 1.214 142 Q HN 0.693 nan 8.270 nan 0.000 0.392 143 S N 2.962 118.473 115.700 -0.314 0.000 2.558 143 S HA 0.083 4.553 4.470 -0.000 0.000 0.288 143 S C -0.014 174.494 174.600 -0.154 0.000 1.318 143 S CA -0.007 58.084 58.200 -0.182 0.000 1.056 143 S CB 0.544 63.675 63.200 -0.114 0.000 0.853 143 S HN 0.517 nan 8.310 nan 0.000 0.505 153 W N 3.085 124.407 121.300 0.036 0.000 2.368 153 W HA 0.499 5.159 4.660 0.000 0.000 0.316 153 W C 0.942 177.442 176.519 -0.033 0.000 1.375 153 W CA 1.000 58.351 57.345 0.011 0.000 1.261 153 W CB 1.037 30.451 29.460 -0.078 0.000 1.298 153 W HN 1.013 nan 8.180 nan 0.000 0.539 154 G N 2.010 110.886 108.800 0.127 0.000 2.552 154 G HA2 0.163 4.123 3.960 -0.000 0.000 0.318 154 G HA3 0.163 4.123 3.960 -0.000 0.000 0.318 154 G C 0.525 175.478 174.900 0.089 0.000 1.240 154 G CA -0.468 44.679 45.100 0.078 0.000 1.002 154 G HN 0.381 nan 8.290 nan 0.000 0.493 155 E N 0.108 120.342 120.200 0.057 0.000 2.110 155 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 155 E C 2.822 179.461 176.600 0.066 0.000 0.988 155 E CA 1.510 57.941 56.400 0.052 0.000 0.804 155 E CB -0.422 29.297 29.700 0.032 0.000 0.745 155 E HN 0.593 nan 8.360 nan 0.000 0.458 156 K N 1.703 122.142 120.400 0.065 0.000 2.032 156 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 156 K C 1.796 178.471 176.600 0.124 0.000 1.048 156 K CA 1.922 58.256 56.287 0.077 0.000 0.927 156 K CB -0.843 31.693 32.500 0.059 0.000 0.712 156 K HN 0.038 nan 8.250 nan 0.000 0.441 157 D N 0.442 120.937 120.400 0.159 0.000 2.097 157 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 157 D C 2.060 178.471 176.300 0.184 0.000 0.984 157 D CA 1.175 55.329 54.000 0.258 0.000 0.826 157 D CB -0.180 40.792 40.800 0.286 0.000 0.973 157 D HN 0.375 nan 8.370 nan 0.000 0.460 158 L N 0.714 122.064 121.223 0.213 0.000 2.079 158 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 158 L C 2.025 178.931 176.870 0.060 0.000 1.081 158 L CA 1.111 56.023 54.840 0.119 0.000 0.752 158 L CB -0.485 41.600 42.059 0.044 0.000 0.896 158 L HN 0.062 nan 8.230 nan 0.000 0.433 159 N N -0.264 118.473 118.700 0.062 0.000 2.166 159 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 159 N C 1.778 177.331 175.510 0.072 0.000 1.019 159 N CA 0.987 54.070 53.050 0.056 0.000 0.856 159 N CB 0.047 38.567 38.487 0.056 0.000 0.993 159 N HN 0.308 nan 8.380 nan 0.000 0.426 160 K N 0.461 120.910 120.400 0.081 0.000 2.057 160 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 160 K C 1.980 178.614 176.600 0.056 0.000 1.050 160 K CA 0.710 57.094 56.287 0.163 0.000 0.935 160 K CB -0.083 32.541 32.500 0.206 0.000 0.715 160 K HN -0.021 nan 8.250 nan 0.000 0.439 161 V N 2.014 121.834 119.914 -0.157 0.000 2.287 161 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 161 V C 2.018 178.130 176.094 0.031 0.000 1.053 161 V CA 1.811 64.046 62.300 -0.108 0.000 1.027 161 V CB -0.382 31.403 31.823 -0.064 0.000 0.646 161 V HN 0.300 nan 8.190 nan 0.000 0.447 162 K N -0.171 120.257 120.400 0.048 0.000 2.057 162 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 162 K C 2.299 178.935 176.600 0.059 0.000 1.049 162 K CA 1.526 57.849 56.287 0.059 0.000 0.931 162 K CB -0.210 32.319 32.500 0.049 0.000 0.714 162 K HN 0.339 nan 8.250 nan 0.000 0.440 163 K N 1.141 121.576 120.400 0.058 0.000 2.097 163 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 163 K C 2.039 178.706 176.600 0.110 0.000 1.050 163 K CA 0.839 57.135 56.287 0.014 0.000 0.938 163 K CB 0.023 32.434 32.500 -0.148 0.000 0.718 163 K HN 0.042 nan 8.250 nan 0.000 0.442 164 L N 0.788 122.140 121.223 0.215 0.000 2.046 164 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 164 L C 2.294 179.342 176.870 0.296 0.000 1.077 164 L CA 1.138 56.150 54.840 0.288 0.000 0.747 164 L CB -0.338 41.803 42.059 0.137 0.000 0.896 164 L HN 0.214 nan 8.230 nan 0.000 0.432 165 I N -0.584 120.089 120.570 0.171 0.000 2.226 165 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 165 I C 2.539 178.714 176.117 0.096 0.000 1.100 165 I CA 1.268 62.644 61.300 0.128 0.000 1.374 165 I CB -0.334 37.717 38.000 0.085 0.000 1.057 165 I HN 0.280 nan 8.210 nan 0.000 0.413 166 E N 0.593 120.840 120.200 0.079 0.000 2.085 166 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 166 E C 2.306 178.932 176.600 0.042 0.000 0.994 166 E CA 1.511 57.937 56.400 0.043 0.000 0.801 166 E CB -0.132 29.579 29.700 0.018 0.000 0.743 166 E HN 0.489 nan 8.360 nan 0.000 0.453 167 M N -1.297 118.357 119.600 0.090 0.000 2.358 167 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 167 M C 1.267 177.562 176.300 -0.008 0.000 1.064 167 M CA 1.354 56.706 55.300 0.086 0.000 1.093 167 M CB 0.350 33.093 32.600 0.238 0.000 1.401 167 M HN 0.326 nan 8.290 nan 0.000 0.440 168 G N -0.273 108.521 108.800 -0.010 0.000 2.151 168 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.140 168 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.140 168 G C -0.335 174.426 174.900 -0.232 0.000 1.020 168 G CA -0.859 44.163 45.100 -0.129 0.000 0.688 168 G HN 0.269 nan 8.290 nan 0.000 0.500 169 F N 1.194 121.120 119.950 -0.039 0.000 2.396 169 F HA 0.593 5.120 4.527 -0.000 0.000 0.343 169 F C 1.333 177.046 175.800 -0.145 0.000 1.104 169 F CA -0.538 57.413 58.000 -0.082 0.000 1.161 169 F CB 0.948 39.933 39.000 -0.026 0.000 1.146 169 F HN -0.105 nan 8.300 nan 0.000 0.522 170 R N 2.354 122.795 120.500 -0.099 0.000 2.272 170 R HA 0.351 4.691 4.340 -0.000 0.000 0.334 170 R C -1.137 175.086 176.300 -0.128 0.000 1.117 170 R CA -0.306 55.609 56.100 -0.308 0.000 0.966 170 R CB 0.421 30.101 30.300 -1.032 0.000 1.049 170 R HN 0.357 nan 8.270 nan 0.000 0.477 171 V N 3.142 123.059 119.914 0.005 0.000 2.383 171 V HA 0.175 4.295 4.120 -0.000 0.000 0.275 171 V C 0.101 176.181 176.094 -0.024 0.000 1.036 171 V CA -0.357 61.940 62.300 -0.005 0.000 0.889 171 V CB 1.656 33.475 31.823 -0.006 0.000 0.985 171 V HN 0.719 nan 8.190 nan 0.000 0.459 172 S N 3.883 119.561 115.700 -0.038 0.000 2.541 172 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 172 S C -0.192 174.332 174.600 -0.126 0.000 1.196 172 S CA -0.624 57.505 58.200 -0.117 0.000 1.062 172 S CB 1.779 64.942 63.200 -0.062 0.000 1.009 172 S HN 0.788 nan 8.310 nan 0.000 0.502 173 V N 0.068 119.848 119.914 -0.223 0.000 2.715 173 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 173 V C -0.226 175.864 176.094 -0.007 0.000 1.054 173 V CA -0.367 61.889 62.300 -0.074 0.000 0.928 173 V CB 1.639 33.285 31.823 -0.295 0.000 1.007 173 V HN 0.790 nan 8.190 nan 0.000 0.437 174 T N 1.497 116.150 114.554 0.163 0.000 2.889 174 T HA 0.769 5.119 4.350 -0.000 0.000 0.315 174 T C -0.356 174.549 174.700 0.342 0.000 1.291 174 T CA 0.626 62.814 62.100 0.147 0.000 1.028 174 T CB 1.093 69.903 68.868 -0.096 0.000 1.235 174 T HN 2.826 nan 8.240 nan 0.000 0.491 175 G N 0.819 109.812 108.800 0.323 0.000 3.055 175 G HA2 0.415 4.375 3.960 -0.000 0.000 0.686 175 G HA3 0.415 4.375 3.960 -0.000 0.000 0.686 175 G C 0.750 175.945 174.900 0.492 0.000 1.087 175 G CA 0.390 45.675 45.100 0.310 0.000 0.779 175 G HN 2.144 nan 8.290 nan 0.000 0.599 176 G N -0.151 108.857 108.800 0.347 0.000 2.356 176 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.296 176 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.296 176 G C 0.383 175.588 174.900 0.508 0.000 1.022 176 G CA 0.880 46.216 45.100 0.393 0.000 0.961 176 G HN 1.508 nan 8.290 nan 0.000 0.510 177 L N 0.748 122.212 121.223 0.402 0.000 2.296 177 L HA 0.730 5.070 4.340 -0.000 0.000 0.286 177 L C 0.600 177.664 176.870 0.323 0.000 1.023 177 L CA -0.154 54.904 54.840 0.363 0.000 0.812 177 L CB 1.889 44.177 42.059 0.382 0.000 1.223 177 L HN 0.476 nan 8.230 nan 0.000 0.421 178 S N 0.705 116.526 115.700 0.202 0.000 2.671 178 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 178 S C 0.791 175.283 174.600 -0.180 0.000 1.165 178 S CA -0.338 57.940 58.200 0.130 0.000 0.822 178 S CB 1.412 64.675 63.200 0.105 0.000 1.150 178 S HN 0.352 nan 8.310 nan 0.000 0.479 179 V N -1.171 118.627 119.914 -0.194 0.000 2.380 179 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 179 V C 1.528 177.487 176.094 -0.225 0.000 1.063 179 V CA 2.345 64.449 62.300 -0.326 0.000 1.055 179 V CB -1.386 30.341 31.823 -0.159 0.000 0.657 179 V HN 0.818 nan 8.190 nan 0.000 0.455 180 D N 0.965 121.302 120.400 -0.105 0.000 2.213 180 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 180 D C 2.326 178.609 176.300 -0.028 0.000 0.961 180 D CA 1.644 55.611 54.000 -0.055 0.000 0.853 180 D CB -0.293 40.499 40.800 -0.013 0.000 0.967 180 D HN 0.735 nan 8.370 nan 0.000 0.496 181 T N -1.500 113.056 114.554 0.003 0.000 3.148 181 T HA 0.099 4.449 4.350 -0.000 0.000 0.253 181 T C 1.938 176.698 174.700 0.100 0.000 1.134 181 T CA 0.043 62.193 62.100 0.084 0.000 1.051 181 T CB -0.259 68.729 68.868 0.199 0.000 0.959 181 T HN 0.089 nan 8.240 nan 0.000 0.525 182 L N 0.250 121.440 121.223 -0.055 0.000 2.191 182 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 182 L C 2.821 179.760 176.870 0.114 0.000 1.103 182 L CA 1.159 55.964 54.840 -0.059 0.000 0.769 182 L CB -0.474 41.370 42.059 -0.359 0.000 0.908 182 L HN 0.254 nan 8.230 nan 0.000 0.438 183 K N 0.344 120.747 120.400 0.004 0.000 2.089 183 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 183 K C 1.939 178.536 176.600 -0.005 0.000 1.048 183 K CA 1.429 57.698 56.287 -0.031 0.000 0.926 183 K CB -0.284 32.192 32.500 -0.040 0.000 0.714 183 K HN 0.293 nan 8.250 nan 0.000 0.448 184 L N -0.428 120.800 121.223 0.008 0.000 2.353 184 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 184 L C 1.244 177.975 176.870 -0.233 0.000 1.133 184 L CA 0.867 55.631 54.840 -0.127 0.000 0.798 184 L CB -0.252 41.687 42.059 -0.200 0.000 0.922 184 L HN 0.128 nan 8.230 nan 0.000 0.445 185 F N -0.595 119.399 119.950 0.074 0.000 2.639 185 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 185 F C 1.062 176.971 175.800 0.183 0.000 1.097 185 F CA -0.586 57.536 58.000 0.203 0.000 1.294 185 F CB -0.019 39.253 39.000 0.455 0.000 1.027 185 F HN -0.052 nan 8.300 nan 0.000 0.550 186 E N 0.422 120.655 120.200 0.056 0.000 2.558 186 E HA 0.213 4.563 4.350 -0.000 0.000 0.255 186 E C 1.274 177.845 176.600 -0.047 0.000 0.968 186 E CA 1.050 57.346 56.400 -0.174 0.000 0.939 186 E CB 0.243 29.831 29.700 -0.187 0.000 0.921 186 E HN 0.521 nan 8.360 nan 0.000 0.477 187 G N 2.190 110.948 108.800 -0.070 0.000 2.225 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 187 G C 0.157 175.154 174.900 0.161 0.000 0.988 187 G CA 0.164 45.284 45.100 0.033 0.000 0.625 187 G HN 0.605 nan 8.290 nan 0.000 0.527 188 V N 0.945 121.033 119.914 0.290 0.000 2.481 188 V HA 0.675 4.795 4.120 -0.000 0.000 0.286 188 V C 0.276 176.614 176.094 0.406 0.000 1.042 188 V CA 0.109 62.594 62.300 0.309 0.000 0.928 188 V CB 1.715 33.709 31.823 0.285 0.000 0.986 188 V HN 0.219 nan 8.190 nan 0.000 0.462 189 D N 5.195 125.736 120.400 0.236 0.000 2.994 189 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 189 D C 0.081 176.392 176.300 0.018 0.000 1.195 189 D CA 0.000 54.099 54.000 0.165 0.000 0.957 189 D CB -0.324 40.551 40.800 0.126 0.000 1.105 189 D HN 0.416 nan 8.370 nan 0.000 0.477 190 V N 2.962 122.811 119.914 -0.110 0.000 2.540 190 V HA -0.095 4.025 4.120 -0.000 0.000 0.297 190 V C 1.393 177.265 176.094 -0.370 0.000 1.024 190 V CA 0.041 62.106 62.300 -0.392 0.000 1.105 190 V CB 0.344 31.592 31.823 -0.959 0.000 0.938 190 V HN 0.360 nan 8.190 nan 0.000 0.482 191 F N 4.140 123.863 119.950 -0.378 0.000 2.187 191 F HA 0.083 4.610 4.527 -0.000 0.000 0.295 191 F C 1.038 176.661 175.800 -0.296 0.000 1.091 191 F CA 1.110 58.944 58.000 -0.276 0.000 1.308 191 F CB 0.404 39.285 39.000 -0.199 0.000 1.030 191 F HN 0.517 nan 8.300 nan 0.000 0.487 192 T N 0.293 114.533 114.554 -0.523 0.000 3.105 192 T HA 0.333 4.683 4.350 -0.000 0.000 0.321 192 T C -1.522 172.851 174.700 -0.545 0.000 1.135 192 T CA -0.370 61.418 62.100 -0.520 0.000 1.053 192 T CB 1.218 69.863 68.868 -0.371 0.000 1.133 192 T HN -0.167 nan 8.240 nan 0.000 0.463 193 F N 2.516 122.302 119.950 -0.273 0.000 2.410 193 F HA 0.575 5.102 4.527 -0.000 0.000 0.349 193 F C 0.454 176.129 175.800 -0.210 0.000 1.117 193 F CA -1.033 56.831 58.000 -0.226 0.000 1.104 193 F CB 0.825 39.768 39.000 -0.095 0.000 1.122 193 F HN 0.342 nan 8.300 nan 0.000 0.483 194 I N 4.004 124.569 120.570 -0.010 0.000 2.328 194 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 194 I C 0.056 176.132 176.117 -0.069 0.000 1.012 194 I CA -0.460 60.801 61.300 -0.065 0.000 1.195 194 I CB 0.821 38.790 38.000 -0.051 0.000 1.350 194 I HN 0.656 nan 8.210 nan 0.000 0.464 195 A N 4.539 127.244 122.820 -0.193 0.000 2.269 195 A HA 0.958 5.278 4.320 -0.000 0.000 0.327 195 A C 0.341 177.854 177.584 -0.120 0.000 1.112 195 A CA -0.016 51.908 52.037 -0.188 0.000 0.865 195 A CB 1.370 20.096 19.000 -0.456 0.000 1.227 195 A HN 0.786 nan 8.150 nan 0.000 0.498 196 G N -0.767 107.992 108.800 -0.070 0.000 3.341 196 G HA2 0.273 4.233 3.960 -0.000 0.000 0.186 196 G HA3 0.273 4.233 3.960 -0.000 0.000 0.186 196 G C 0.708 175.588 174.900 -0.033 0.000 1.430 196 G CA -0.116 44.952 45.100 -0.053 0.000 0.961 196 G HN 0.562 nan 8.290 nan 0.000 0.767 197 R N 0.486 120.975 120.500 -0.018 0.000 2.120 197 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 197 R C 2.578 178.892 176.300 0.025 0.000 1.123 197 R CA 1.101 57.203 56.100 0.004 0.000 0.975 197 R CB -0.450 29.852 30.300 0.002 0.000 0.866 197 R HN 0.432 nan 8.270 nan 0.000 0.446 198 G N 1.558 110.378 108.800 0.033 0.000 2.503 198 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 198 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 198 G C 1.305 176.234 174.900 0.048 0.000 1.131 198 G CA 0.813 45.946 45.100 0.055 0.000 0.756 198 G HN 0.113 nan 8.290 nan 0.000 0.572 199 I N 1.156 121.735 120.570 0.014 0.000 2.512 199 I HA -0.035 4.135 4.170 -0.000 0.000 0.247 199 I C 3.085 179.210 176.117 0.012 0.000 1.094 199 I CA 1.845 63.146 61.300 0.002 0.000 1.427 199 I CB -1.491 36.468 38.000 -0.068 0.000 1.149 199 I HN 0.326 nan 8.210 nan 0.000 0.438 200 T N -1.546 113.017 114.554 0.015 0.000 2.995 200 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 200 T C 1.356 176.088 174.700 0.053 0.000 1.091 200 T CA 0.910 63.034 62.100 0.040 0.000 1.128 200 T CB -0.308 68.609 68.868 0.082 0.000 0.891 200 T HN 0.347 nan 8.240 nan 0.000 0.492 201 E N 0.979 121.209 120.200 0.050 0.000 2.474 201 E HA 0.456 4.806 4.350 -0.000 0.000 0.195 201 E C 0.800 177.423 176.600 0.039 0.000 1.039 201 E CA -0.339 56.090 56.400 0.048 0.000 0.881 201 E CB 0.312 30.041 29.700 0.049 0.000 0.970 201 E HN 0.669 nan 8.360 nan 0.000 0.486 202 A N 1.381 124.223 122.820 0.037 0.000 2.406 202 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 202 A C 1.642 179.244 177.584 0.030 0.000 1.082 202 A CA 0.562 52.620 52.037 0.035 0.000 0.786 202 A CB 0.357 19.380 19.000 0.038 0.000 1.029 202 A HN 0.224 nan 8.150 nan 0.000 0.495 203 K N 0.971 121.387 120.400 0.027 0.000 2.074 203 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 203 K C 0.765 177.378 176.600 0.021 0.000 1.048 203 K CA 2.143 58.443 56.287 0.023 0.000 0.926 203 K CB -0.551 31.962 32.500 0.021 0.000 0.713 203 K HN 0.859 nan 8.250 nan 0.000 0.444 204 N N -0.097 118.617 118.700 0.023 0.000 2.800 204 N HA 0.269 5.009 4.740 -0.000 0.000 0.240 204 N C -2.510 173.014 175.510 0.024 0.000 1.096 204 N CA -2.595 50.468 53.050 0.022 0.000 0.877 204 N CB 1.674 40.173 38.487 0.021 0.000 1.138 204 N HN -0.082 nan 8.380 nan 0.000 0.509 205 P HA -0.093 nan 4.420 nan 0.000 0.215 205 P C 0.931 178.240 177.300 0.014 0.000 1.153 205 P CA 1.236 64.348 63.100 0.019 0.000 0.853 205 P CB 0.276 31.986 31.700 0.018 0.000 0.788 206 A N -0.379 122.450 122.820 0.016 0.000 1.972 206 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 206 A C 2.435 180.031 177.584 0.019 0.000 1.169 206 A CA 1.970 54.016 52.037 0.014 0.000 0.635 206 A CB -1.747 17.264 19.000 0.019 0.000 0.810 206 A HN 0.301 nan 8.150 nan 0.000 0.446 207 G N -0.815 108.000 108.800 0.024 0.000 2.408 207 G HA2 0.134 4.094 3.960 -0.000 0.000 0.215 207 G HA3 0.134 4.094 3.960 -0.000 0.000 0.215 207 G C 1.699 176.623 174.900 0.041 0.000 1.156 207 G CA 1.123 46.240 45.100 0.029 0.000 0.793 207 G HN 0.709 nan 8.290 nan 0.000 0.535 208 A N 1.372 124.219 122.820 0.045 0.000 1.877 208 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 208 A C 2.810 180.454 177.584 0.099 0.000 1.186 208 A CA 2.239 54.318 52.037 0.069 0.000 0.620 208 A CB -0.844 18.193 19.000 0.062 0.000 0.822 208 A HN 0.726 nan 8.150 nan 0.000 0.443 209 A N -0.358 122.494 122.820 0.053 0.000 1.902 209 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 209 A C 2.242 179.872 177.584 0.077 0.000 1.181 209 A CA 1.897 53.953 52.037 0.031 0.000 0.623 209 A CB -0.472 18.508 19.000 -0.034 0.000 0.818 209 A HN 0.561 nan 8.150 nan 0.000 0.443 210 R N -0.447 120.087 120.500 0.056 0.000 2.075 210 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 210 R C 2.315 178.656 176.300 0.069 0.000 1.126 210 R CA 1.456 57.587 56.100 0.052 0.000 0.963 210 R CB -0.449 29.871 30.300 0.033 0.000 0.858 210 R HN 0.422 nan 8.270 nan 0.000 0.435 211 A N 0.364 123.227 122.820 0.072 0.000 1.883 211 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 211 A C 2.067 179.689 177.584 0.063 0.000 1.186 211 A CA 1.531 53.600 52.037 0.054 0.000 0.624 211 A CB -0.945 18.083 19.000 0.047 0.000 0.822 211 A HN 0.507 nan 8.150 nan 0.000 0.444 212 F N 0.390 120.320 119.950 -0.034 0.000 2.065 212 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 212 F C 2.342 178.106 175.800 -0.059 0.000 1.112 212 F CA 2.408 60.372 58.000 -0.059 0.000 1.212 212 F CB 0.006 38.966 39.000 -0.067 0.000 0.975 212 F HN 0.177 nan 8.300 nan 0.000 0.476 213 K N 0.662 121.213 120.400 0.250 0.000 2.148 213 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 213 K C 1.547 178.195 176.600 0.080 0.000 1.050 213 K CA 1.795 58.171 56.287 0.148 0.000 0.942 213 K CB -0.636 31.917 32.500 0.087 0.000 0.724 213 K HN 0.209 nan 8.250 nan 0.000 0.446 214 D N -0.005 120.428 120.400 0.055 0.000 2.144 214 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 214 D C 1.703 178.011 176.300 0.013 0.000 0.978 214 D CA 1.016 55.035 54.000 0.030 0.000 0.833 214 D CB -0.043 40.769 40.800 0.020 0.000 0.961 214 D HN 0.338 nan 8.370 nan 0.000 0.470 215 E N 0.585 120.767 120.200 -0.030 0.000 2.150 215 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 215 E C 2.091 178.704 176.600 0.021 0.000 0.985 215 E CA 0.545 56.907 56.400 -0.064 0.000 0.814 215 E CB -0.279 29.311 29.700 -0.183 0.000 0.752 215 E HN 0.262 nan 8.360 nan 0.000 0.466 216 I N 0.444 121.048 120.570 0.056 0.000 2.163 216 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 216 I C 2.728 179.036 176.117 0.320 0.000 1.085 216 I CA 1.896 63.348 61.300 0.254 0.000 1.347 216 I CB -0.561 37.504 38.000 0.108 0.000 1.044 216 I HN 0.225 nan 8.210 nan 0.000 0.408 217 K N 0.868 121.365 120.400 0.162 0.000 2.097 217 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 217 K C 2.145 178.809 176.600 0.106 0.000 1.049 217 K CA 1.705 58.071 56.287 0.131 0.000 0.933 217 K CB -0.929 31.617 32.500 0.076 0.000 0.717 217 K HN 0.365 nan 8.250 nan 0.000 0.442 218 R N -0.263 120.276 120.500 0.066 0.000 2.062 218 R HA 0.031 4.371 4.340 -0.000 0.000 0.231 218 R C 2.348 178.634 176.300 -0.024 0.000 1.136 218 R CA 1.681 57.787 56.100 0.011 0.000 0.948 218 R CB -0.350 29.938 30.300 -0.020 0.000 0.845 218 R HN 0.488 nan 8.270 nan 0.000 0.430 219 I N -0.942 119.600 120.570 -0.047 0.000 2.233 219 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 219 I C 1.694 177.611 176.117 -0.334 0.000 1.093 219 I CA 0.945 62.067 61.300 -0.296 0.000 1.380 219 I CB -0.197 37.429 38.000 -0.623 0.000 1.067 219 I HN 0.342 nan 8.210 nan 0.000 0.413 220 W N 1.295 122.606 121.300 0.019 0.000 3.211 220 W HA 0.299 4.959 4.660 -0.000 0.000 0.292 220 W C 1.215 177.750 176.519 0.027 0.000 1.268 220 W CA -0.027 57.340 57.345 0.036 0.000 1.702 220 W CB -0.273 29.223 29.460 0.060 0.000 1.092 220 W HN -0.011 nan 8.180 nan 0.000 0.643 221 G N 0.000 108.908 108.800 0.179 0.000 5.446 221 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 221 G CA 0.000 45.170 45.100 0.117 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925