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 2frv_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKRPSVVYLH NAECTGCSES VLRTVDPYVD ELILDVISMD YHETLMAGAG DATA SEQUENCE HAVEEALHEA IKGDFVCVIE GGIPMGDGGY WGKVGGRNMY DICAEVAPKA DATA SEQUENCE KAVIAIGTCA TYGGVQAAKP NPTGTVGVNE ALGKLGVKAI NIAGCPPNPM DATA SEQUENCE NFVGTVVHLL TKGMPELDKQ GRPVMFFGET VHDNCPRLKH FEAGEFATSF DATA SEQUENCE GSPEAKKGYC LYELGCKGPD TYNNCPKQLF NQVNWPVQAG HPCIACSEPN DATA SEQUENCE FWDLYSPFYS A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.619 176.600 0.031 0.000 0.988 4 K CA 0.000 56.306 56.287 0.031 0.000 0.838 4 K CB 0.000 32.518 32.500 0.031 0.000 1.064 5 K N 1.592 122.009 120.400 0.028 0.000 1.972 5 K HA -0.073 4.247 4.320 -0.000 0.000 0.227 5 K C 0.158 176.777 176.600 0.031 0.000 1.046 5 K CA 1.710 58.013 56.287 0.027 0.000 1.013 5 K CB -0.418 32.097 32.500 0.025 0.000 0.741 5 K HN 0.344 nan 8.250 nan 0.000 0.446 6 R N 1.755 122.277 120.500 0.036 0.000 2.543 6 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 6 R C -2.040 174.292 176.300 0.053 0.000 1.074 6 R CA -1.331 54.794 56.100 0.042 0.000 1.076 6 R CB -0.029 30.298 30.300 0.046 0.000 0.993 6 R HN 0.281 nan 8.270 nan 0.000 0.459 7 P HA -0.054 nan 4.420 nan 0.000 0.268 7 P C -0.650 176.707 177.300 0.094 0.000 1.205 7 P CA 0.034 63.173 63.100 0.066 0.000 0.771 7 P CB 1.195 32.924 31.700 0.049 0.000 0.858 8 S N 2.031 117.805 115.700 0.123 0.000 2.499 8 S HA 0.389 4.859 4.470 -0.000 0.000 0.279 8 S C -0.416 174.319 174.600 0.225 0.000 1.219 8 S CA -0.546 57.752 58.200 0.163 0.000 1.062 8 S CB 0.016 63.319 63.200 0.172 0.000 0.978 8 S HN 0.230 nan 8.310 nan 0.000 0.489 9 V N 5.501 125.548 119.914 0.221 0.000 2.588 9 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 9 V C -0.610 175.650 176.094 0.278 0.000 1.042 9 V CA -0.750 61.712 62.300 0.270 0.000 0.877 9 V CB 1.883 33.863 31.823 0.262 0.000 0.996 9 V HN 0.695 nan 8.190 nan 0.000 0.425 10 V N 4.848 124.948 119.914 0.309 0.000 2.378 10 V HA 0.402 4.522 4.120 -0.000 0.000 0.288 10 V C -1.279 175.010 176.094 0.325 0.000 1.016 10 V CA -0.647 61.810 62.300 0.262 0.000 0.840 10 V CB 1.635 33.456 31.823 -0.003 0.000 0.994 10 V HN 0.771 nan 8.190 nan 0.000 0.431 11 Y N 6.143 126.575 120.300 0.220 0.000 2.369 11 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 11 Y C -0.309 175.680 175.900 0.148 0.000 0.961 11 Y CA -0.817 57.342 58.100 0.098 0.000 1.186 11 Y CB 1.112 39.544 38.460 -0.047 0.000 1.139 11 Y HN 0.487 nan 8.280 nan 0.000 0.494 12 L N 6.012 127.400 121.223 0.275 0.000 2.307 12 L HA 0.407 4.747 4.340 -0.000 0.000 0.282 12 L C -0.316 176.712 176.870 0.264 0.000 1.051 12 L CA -0.594 54.430 54.840 0.307 0.000 0.804 12 L CB 1.006 43.160 42.059 0.159 0.000 1.197 12 L HN 0.550 nan 8.230 nan 0.000 0.431 13 H N 3.208 122.363 119.070 0.142 0.000 2.551 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.321 13 H C -0.535 174.843 175.328 0.083 0.000 1.028 13 H CA -0.651 55.459 56.048 0.103 0.000 1.215 13 H CB 1.585 31.389 29.762 0.069 0.000 1.414 13 H HN 0.656 nan 8.280 nan 0.000 0.480 14 N N 1.240 120.025 118.700 0.143 0.000 2.929 14 N HA 0.213 4.953 4.740 -0.000 0.000 0.301 14 N C 0.128 175.694 175.510 0.093 0.000 1.344 14 N CA -0.523 52.590 53.050 0.106 0.000 0.726 14 N CB 0.209 38.738 38.487 0.071 0.000 1.192 14 N HN 0.511 nan 8.380 nan 0.000 0.444 15 A N 1.221 124.081 122.820 0.066 0.000 2.807 15 A HA 0.336 4.656 4.320 -0.000 0.000 0.307 15 A C -0.444 177.159 177.584 0.032 0.000 1.532 15 A CA -0.007 52.057 52.037 0.046 0.000 1.215 15 A CB -0.888 18.126 19.000 0.023 0.000 1.127 15 A HN 0.558 nan 8.150 nan 0.000 0.543 16 E N 0.020 120.249 120.200 0.048 0.000 2.445 16 E HA 0.513 4.863 4.350 -0.000 0.000 0.273 16 E C 0.256 176.888 176.600 0.053 0.000 0.961 16 E CA -0.297 56.132 56.400 0.048 0.000 0.807 16 E CB 0.722 30.456 29.700 0.056 0.000 1.362 16 E HN 0.518 nan 8.360 nan 0.000 0.453 17 C N -1.553 117.779 119.300 0.054 0.000 3.230 17 C HA 0.414 4.874 4.460 -0.000 0.000 0.300 17 C C 0.718 175.748 174.990 0.067 0.000 1.292 17 C CA 0.563 59.612 59.018 0.051 0.000 1.707 17 C CB -0.960 26.806 27.740 0.044 0.000 2.181 17 C HN 0.828 nan 8.230 nan 0.000 0.655 18 T N 0.143 114.748 114.554 0.085 0.000 5.658 18 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 18 T C 1.048 175.792 174.700 0.073 0.000 2.170 18 T CA 1.246 63.410 62.100 0.107 0.000 3.657 18 T CB -2.036 66.906 68.868 0.123 0.000 0.929 18 T HN 0.907 nan 8.240 nan 0.000 1.134 19 G N -0.730 108.105 108.800 0.059 0.000 2.572 19 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 19 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 19 G C 1.630 176.555 174.900 0.043 0.000 1.133 19 G CA 1.139 46.268 45.100 0.049 0.000 0.791 19 G HN 0.684 nan 8.290 nan 0.000 0.538 20 C N 0.623 119.943 119.300 0.034 0.000 2.486 20 C HA 0.039 4.499 4.460 -0.000 0.000 0.279 20 C C 3.301 178.292 174.990 0.001 0.000 1.302 20 C CA 1.250 60.270 59.018 0.003 0.000 1.720 20 C CB -0.555 27.168 27.740 -0.028 0.000 2.030 20 C HN 0.441 nan 8.230 nan 0.000 0.490 21 S N 0.796 116.514 115.700 0.030 0.000 2.355 21 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 21 S C 1.721 176.340 174.600 0.031 0.000 1.031 21 S CA 1.046 59.269 58.200 0.040 0.000 0.993 21 S CB -0.382 62.889 63.200 0.118 0.000 0.859 21 S HN 0.613 nan 8.310 nan 0.000 0.453 22 E N 1.713 121.935 120.200 0.036 0.000 2.160 22 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 22 E C 2.453 179.074 176.600 0.036 0.000 0.991 22 E CA 1.278 57.695 56.400 0.028 0.000 0.810 22 E CB -0.447 29.271 29.700 0.029 0.000 0.742 22 E HN 0.647 nan 8.360 nan 0.000 0.466 23 S N 0.530 116.255 115.700 0.041 0.000 2.399 23 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 23 S C 2.225 176.863 174.600 0.062 0.000 1.022 23 S CA 1.244 59.480 58.200 0.061 0.000 0.983 23 S CB -0.449 62.795 63.200 0.074 0.000 0.803 23 S HN 0.053 nan 8.310 nan 0.000 0.480 24 V N 1.607 121.550 119.914 0.049 0.000 2.295 24 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 24 V C 2.487 178.631 176.094 0.083 0.000 1.049 24 V CA 1.453 63.806 62.300 0.089 0.000 1.024 24 V CB -0.908 30.981 31.823 0.110 0.000 0.648 24 V HN 0.400 nan 8.190 nan 0.000 0.447 25 L N 0.150 121.402 121.223 0.048 0.000 2.349 25 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 25 L C 2.337 179.238 176.870 0.053 0.000 1.130 25 L CA 1.599 56.463 54.840 0.039 0.000 0.791 25 L CB -0.959 41.109 42.059 0.015 0.000 0.918 25 L HN 0.291 nan 8.230 nan 0.000 0.444 26 R N -1.560 118.970 120.500 0.050 0.000 2.276 26 R HA 0.108 4.448 4.340 -0.000 0.000 0.196 26 R C 0.903 177.203 176.300 -0.000 0.000 0.961 26 R CA 0.032 56.158 56.100 0.043 0.000 1.024 26 R CB -0.983 29.352 30.300 0.057 0.000 0.940 26 R HN 0.243 nan 8.270 nan 0.000 0.480 27 T N 0.975 115.524 114.554 -0.008 0.000 2.939 27 T HA 0.078 4.428 4.350 -0.000 0.000 0.312 27 T C -0.224 174.322 174.700 -0.256 0.000 1.064 27 T CA 0.331 62.384 62.100 -0.078 0.000 1.136 27 T CB 0.378 69.244 68.868 -0.004 0.000 1.035 27 T HN -0.151 nan 8.240 nan 0.000 0.538 28 V N 5.068 124.745 119.914 -0.396 0.000 2.760 28 V HA 0.314 4.434 4.120 -0.000 0.000 0.309 28 V C -0.915 174.837 176.094 -0.570 0.000 1.077 28 V CA -0.839 60.955 62.300 -0.843 0.000 0.910 28 V CB 2.056 33.579 31.823 -0.500 0.000 1.008 28 V HN 1.078 nan 8.190 nan 0.000 0.424 29 D N 3.405 123.437 120.400 -0.613 0.000 3.003 29 D HA -0.116 4.524 4.640 -0.000 0.000 0.223 29 D C -2.061 174.172 176.300 -0.112 0.000 1.204 29 D CA 0.498 54.397 54.000 -0.169 0.000 0.828 29 D CB -0.635 40.107 40.800 -0.097 0.000 0.918 29 D HN 0.457 nan 8.370 nan 0.000 0.401 30 P HA 0.301 nan 4.420 nan 0.000 0.284 30 P C -0.179 177.066 177.300 -0.092 0.000 1.258 30 P CA -0.523 62.565 63.100 -0.021 0.000 0.824 30 P CB 0.758 32.480 31.700 0.037 0.000 1.038 31 Y N -0.221 120.092 120.300 0.021 0.000 2.299 31 Y HA 0.003 4.553 4.550 -0.000 0.000 0.335 31 Y C 2.141 178.058 175.900 0.029 0.000 1.287 31 Y CA -0.003 58.110 58.100 0.022 0.000 1.424 31 Y CB 0.323 38.793 38.460 0.015 0.000 1.326 31 Y HN 0.070 nan 8.280 nan 0.000 0.567 32 V N 1.820 121.838 119.914 0.173 0.000 2.594 32 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 32 V C 1.552 177.703 176.094 0.096 0.000 1.069 32 V CA 2.485 64.851 62.300 0.110 0.000 1.082 32 V CB -0.569 31.303 31.823 0.081 0.000 0.680 32 V HN 0.987 nan 8.190 nan 0.000 0.469 33 D N -0.521 119.942 120.400 0.105 0.000 2.097 33 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 33 D C 1.728 178.071 176.300 0.071 0.000 0.984 33 D CA 1.655 55.696 54.000 0.068 0.000 0.826 33 D CB -0.421 40.408 40.800 0.047 0.000 0.973 33 D HN 0.650 nan 8.370 nan 0.000 0.460 34 E N 0.574 120.833 120.200 0.098 0.000 2.077 34 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 34 E C 2.296 178.939 176.600 0.072 0.000 0.989 34 E CA 0.364 56.815 56.400 0.085 0.000 0.800 34 E CB -0.163 29.603 29.700 0.109 0.000 0.746 34 E HN 0.140 nan 8.360 nan 0.000 0.452 35 L N 1.012 122.283 121.223 0.080 0.000 1.955 35 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 35 L C 2.153 179.067 176.870 0.074 0.000 1.072 35 L CA 1.647 56.532 54.840 0.075 0.000 0.755 35 L CB -0.394 41.718 42.059 0.088 0.000 0.888 35 L HN 0.038 nan 8.230 nan 0.000 0.432 36 I N -0.836 119.778 120.570 0.074 0.000 2.454 36 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 36 I C 2.059 178.209 176.117 0.054 0.000 1.156 36 I CA 1.449 62.788 61.300 0.065 0.000 1.433 36 I CB -0.361 37.668 38.000 0.049 0.000 1.082 36 I HN 0.250 nan 8.210 nan 0.000 0.432 37 L N -1.135 120.117 121.223 0.048 0.000 2.638 37 L HA 0.163 4.503 4.340 -0.000 0.000 0.232 37 L C 0.913 177.806 176.870 0.039 0.000 1.099 37 L CA 0.220 55.084 54.840 0.039 0.000 0.883 37 L CB 0.107 42.185 42.059 0.032 0.000 1.136 37 L HN 0.122 nan 8.230 nan 0.000 0.492 38 D N -1.573 118.853 120.400 0.043 0.000 2.348 38 D HA 0.076 4.716 4.640 -0.000 0.000 0.283 38 D C 1.847 178.170 176.300 0.039 0.000 1.096 38 D CA 0.540 54.563 54.000 0.038 0.000 0.863 38 D CB 0.835 41.658 40.800 0.037 0.000 1.465 38 D HN -0.025 nan 8.370 nan 0.000 0.515 39 V N 1.604 121.545 119.914 0.045 0.000 2.672 39 V HA 0.230 4.350 4.120 -0.000 0.000 0.242 39 V C 1.276 177.398 176.094 0.046 0.000 1.059 39 V CA 0.535 62.858 62.300 0.040 0.000 1.081 39 V CB 0.221 32.066 31.823 0.037 0.000 0.752 39 V HN 0.146 nan 8.190 nan 0.000 0.472 40 I N -3.355 117.251 120.570 0.061 0.000 3.343 40 I HA 0.718 4.888 4.170 -0.000 0.000 0.315 40 I C -0.595 175.571 176.117 0.082 0.000 1.153 40 I CA -0.702 60.642 61.300 0.074 0.000 0.952 40 I CB 2.205 40.262 38.000 0.096 0.000 1.287 40 I HN -0.135 nan 8.210 nan 0.000 0.472 41 S N 2.303 118.060 115.700 0.095 0.000 2.566 41 S HA 0.477 4.947 4.470 -0.000 0.000 0.324 41 S C -0.441 174.235 174.600 0.126 0.000 1.081 41 S CA -0.556 57.701 58.200 0.095 0.000 1.105 41 S CB 0.626 63.876 63.200 0.082 0.000 0.981 41 S HN 0.570 nan 8.310 nan 0.000 0.464 42 M N 5.186 124.862 119.600 0.127 0.000 2.775 42 M HA 0.306 4.786 4.480 -0.000 0.000 0.313 42 M C 0.179 176.569 176.300 0.149 0.000 1.429 42 M CA -0.068 55.332 55.300 0.166 0.000 1.494 42 M CB -0.274 32.415 32.600 0.149 0.000 1.274 42 M HN 0.496 nan 8.290 nan 0.000 0.491 43 D N 2.639 123.138 120.400 0.164 0.000 2.194 43 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 43 D C -0.622 175.806 176.300 0.215 0.000 0.964 43 D CA 1.290 55.378 54.000 0.148 0.000 0.846 43 D CB 0.082 40.943 40.800 0.102 0.000 0.962 43 D HN 0.566 nan 8.370 nan 0.000 0.490 44 Y N 0.233 120.595 120.300 0.102 0.000 2.361 44 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 44 Y C -1.441 174.573 175.900 0.191 0.000 1.044 44 Y CA -0.852 57.310 58.100 0.104 0.000 1.085 44 Y CB 1.105 39.597 38.460 0.052 0.000 1.194 44 Y HN -0.124 nan 8.280 nan 0.000 0.438 45 H N 5.498 124.294 119.070 -0.457 0.000 3.243 45 H HA 0.211 4.767 4.556 -0.000 0.000 0.330 45 H C 0.195 175.214 175.328 -0.514 0.000 1.269 45 H CA -0.244 55.592 56.048 -0.354 0.000 1.632 45 H CB 0.989 30.634 29.762 -0.195 0.000 1.982 45 H HN 0.969 nan 8.280 nan 0.000 0.536 46 E N 1.490 121.392 120.200 -0.496 0.000 2.187 46 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 46 E C 1.080 177.528 176.600 -0.254 0.000 1.004 46 E CA 2.267 58.407 56.400 -0.433 0.000 0.813 46 E CB 0.505 29.913 29.700 -0.487 0.000 0.736 46 E HN 0.564 nan 8.360 nan 0.000 0.468 47 T N 0.068 114.535 114.554 -0.146 0.000 2.985 47 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 47 T C 1.110 175.712 174.700 -0.164 0.000 1.076 47 T CA 0.558 62.580 62.100 -0.130 0.000 1.135 47 T CB 0.201 69.045 68.868 -0.040 0.000 0.890 47 T HN 0.001 nan 8.240 nan 0.000 0.480 48 L N -0.257 120.838 121.223 -0.213 0.000 2.858 48 L HA 0.481 4.821 4.340 -0.000 0.000 0.251 48 L C 0.465 177.255 176.870 -0.134 0.000 1.149 48 L CA 0.108 54.825 54.840 -0.204 0.000 0.955 48 L CB -0.549 41.314 42.059 -0.327 0.000 1.289 48 L HN 0.296 nan 8.230 nan 0.000 0.542 49 M N -0.727 118.799 119.600 -0.124 0.000 2.245 49 M HA 0.080 4.560 4.480 -0.000 0.000 0.344 49 M C 1.585 177.849 176.300 -0.060 0.000 1.170 49 M CA 0.197 55.444 55.300 -0.087 0.000 1.135 49 M CB 1.267 33.804 32.600 -0.106 0.000 1.574 49 M HN 0.173 nan 8.290 nan 0.000 0.452 50 A N 3.655 126.453 122.820 -0.036 0.000 1.854 50 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 50 A C 1.178 178.752 177.584 -0.016 0.000 1.192 50 A CA 1.390 53.413 52.037 -0.024 0.000 0.611 50 A CB -0.899 18.093 19.000 -0.014 0.000 0.832 50 A HN 0.895 nan 8.150 nan 0.000 0.442 51 G N -1.869 106.927 108.800 -0.005 0.000 2.616 51 G HA2 0.561 4.521 3.960 -0.000 0.000 0.268 51 G HA3 0.561 4.521 3.960 -0.000 0.000 0.268 51 G C -0.233 174.665 174.900 -0.003 0.000 1.213 51 G CA 0.272 45.375 45.100 0.005 0.000 0.926 51 G HN 1.096 nan 8.290 nan 0.000 0.523 52 A N -1.733 121.086 122.820 -0.001 0.000 2.552 52 A HA 0.953 5.273 4.320 -0.000 0.000 0.288 52 A C 0.786 178.358 177.584 -0.020 0.000 1.193 52 A CA 0.548 52.576 52.037 -0.016 0.000 0.713 52 A CB 0.722 19.706 19.000 -0.027 0.000 1.305 52 A HN 2.606 nan 8.150 nan 0.000 0.424 53 G N -0.084 108.680 108.800 -0.060 0.000 2.614 53 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.303 53 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.303 53 G C 0.783 175.599 174.900 -0.141 0.000 1.270 53 G CA 0.821 45.821 45.100 -0.167 0.000 0.988 53 G HN 1.273 nan 8.290 nan 0.000 0.551 54 H N 0.705 119.788 119.070 0.023 0.000 2.489 54 H HA 0.037 4.593 4.556 0.000 0.000 0.293 54 H C 2.977 178.319 175.328 0.024 0.000 1.066 54 H CA 2.044 58.102 56.048 0.016 0.000 1.305 54 H CB -0.771 28.991 29.762 -0.000 0.000 1.386 54 H HN 0.719 nan 8.280 nan 0.000 0.551 55 A N 1.209 124.099 122.820 0.116 0.000 1.933 55 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 55 A C 2.779 180.422 177.584 0.097 0.000 1.175 55 A CA 1.992 54.081 52.037 0.088 0.000 0.628 55 A CB -0.857 18.180 19.000 0.061 0.000 0.814 55 A HN 0.347 nan 8.150 nan 0.000 0.444 56 V N -2.843 117.139 119.914 0.113 0.000 2.488 56 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 56 V C 1.893 178.120 176.094 0.222 0.000 1.046 56 V CA 1.966 64.383 62.300 0.196 0.000 1.053 56 V CB -0.762 31.180 31.823 0.198 0.000 0.679 56 V HN 0.365 nan 8.190 nan 0.000 0.458 57 E N 0.826 121.109 120.200 0.139 0.000 2.204 57 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 57 E C 2.161 178.787 176.600 0.043 0.000 0.989 57 E CA 1.456 57.894 56.400 0.063 0.000 0.824 57 E CB -0.137 29.608 29.700 0.074 0.000 0.756 57 E HN 0.812 nan 8.360 nan 0.000 0.477 58 E N 0.497 120.735 120.200 0.063 0.000 2.107 58 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 58 E C 1.967 178.610 176.600 0.073 0.000 0.982 58 E CA 0.850 57.279 56.400 0.048 0.000 0.809 58 E CB 0.004 29.726 29.700 0.036 0.000 0.756 58 E HN 0.200 nan 8.360 nan 0.000 0.459 59 A N 1.011 123.877 122.820 0.076 0.000 1.873 59 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 59 A C 2.148 179.740 177.584 0.014 0.000 1.186 59 A CA 1.051 53.134 52.037 0.077 0.000 0.616 59 A CB -0.583 18.508 19.000 0.151 0.000 0.823 59 A HN 0.260 nan 8.150 nan 0.000 0.442 60 L N -0.739 120.437 121.223 -0.079 0.000 2.017 60 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 60 L C 2.353 179.102 176.870 -0.202 0.000 1.073 60 L CA 2.946 57.581 54.840 -0.342 0.000 0.745 60 L CB -0.927 40.609 42.059 -0.871 0.000 0.894 60 L HN 0.621 nan 8.230 nan 0.000 0.432 61 H N -0.744 118.217 119.070 -0.183 0.000 2.353 61 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 61 H C 1.956 177.221 175.328 -0.105 0.000 1.103 61 H CA 2.208 58.180 56.048 -0.126 0.000 1.293 61 H CB 0.230 29.947 29.762 -0.075 0.000 1.372 61 H HN 0.433 nan 8.280 nan 0.000 0.501 62 E N -0.150 120.047 120.200 -0.004 0.000 2.170 62 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 62 E C 2.422 178.956 176.600 -0.110 0.000 0.981 62 E CA 0.741 57.117 56.400 -0.041 0.000 0.830 62 E CB -0.357 29.359 29.700 0.027 0.000 0.775 62 E HN 0.603 nan 8.360 nan 0.000 0.470 63 A N 2.198 124.931 122.820 -0.144 0.000 1.933 63 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 63 A C 2.257 179.602 177.584 -0.399 0.000 1.175 63 A CA 1.263 53.175 52.037 -0.209 0.000 0.628 63 A CB -0.872 18.010 19.000 -0.197 0.000 0.814 63 A HN 0.391 nan 8.150 nan 0.000 0.444 64 I N -3.289 116.981 120.570 -0.500 0.000 3.176 64 I HA -0.059 4.111 4.170 -0.000 0.000 0.275 64 I C 1.468 177.507 176.117 -0.130 0.000 1.298 64 I CA 1.335 62.297 61.300 -0.563 0.000 1.445 64 I CB -0.209 37.507 38.000 -0.473 0.000 1.075 64 I HN 0.108 nan 8.210 nan 0.000 0.482 65 K N 1.788 122.109 120.400 -0.132 0.000 2.366 65 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 65 K C 1.344 177.969 176.600 0.042 0.000 1.044 65 K CA 0.670 56.927 56.287 -0.049 0.000 0.973 65 K CB 0.080 32.533 32.500 -0.079 0.000 0.767 65 K HN 0.588 nan 8.250 nan 0.000 0.475 66 G N 0.556 109.409 108.800 0.089 0.000 2.736 66 G HA2 0.074 4.034 3.960 -0.000 0.000 0.229 66 G HA3 0.074 4.034 3.960 -0.000 0.000 0.229 66 G C -1.248 173.825 174.900 0.289 0.000 1.380 66 G CA -0.491 44.698 45.100 0.148 0.000 1.040 66 G HN -0.033 nan 8.290 nan 0.000 0.568 67 D N 0.082 120.611 120.400 0.214 0.000 2.380 67 D HA 0.518 5.158 4.640 -0.000 0.000 0.230 67 D C -0.621 175.824 176.300 0.240 0.000 1.154 67 D CA 0.008 54.097 54.000 0.148 0.000 0.859 67 D CB 0.381 41.222 40.800 0.067 0.000 1.045 67 D HN 0.280 nan 8.370 nan 0.000 0.495 68 F N 0.943 120.897 119.950 0.008 0.000 2.685 68 F HA 0.701 5.228 4.527 -0.000 0.000 0.315 68 F C -1.627 174.183 175.800 0.017 0.000 1.126 68 F CA -1.283 56.729 58.000 0.020 0.000 0.950 68 F CB 0.615 39.633 39.000 0.029 0.000 1.360 68 F HN -0.052 nan 8.300 nan 0.000 0.469 69 V N 1.673 121.635 119.914 0.081 0.000 2.472 69 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 69 V C -0.543 175.673 176.094 0.202 0.000 1.037 69 V CA -0.751 61.551 62.300 0.002 0.000 0.908 69 V CB 1.363 33.210 31.823 0.040 0.000 0.985 69 V HN 1.087 nan 8.190 nan 0.000 0.454 70 C N 6.135 125.487 119.300 0.086 0.000 2.303 70 C HA 0.750 5.210 4.460 -0.000 0.000 0.326 70 C C -0.171 174.854 174.990 0.057 0.000 1.285 70 C CA -0.285 58.842 59.018 0.182 0.000 1.675 70 C CB 0.255 28.095 27.740 0.168 0.000 2.289 70 C HN 0.697 nan 8.230 nan 0.000 0.512 71 V N 8.326 128.239 119.914 -0.002 0.000 2.357 71 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 71 V C -0.008 175.876 176.094 -0.350 0.000 1.018 71 V CA -0.199 61.972 62.300 -0.215 0.000 0.841 71 V CB 1.219 32.790 31.823 -0.420 0.000 0.991 71 V HN 0.745 nan 8.190 nan 0.000 0.437 72 I N 4.389 124.797 120.570 -0.269 0.000 2.355 72 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 72 I C 0.071 176.031 176.117 -0.261 0.000 0.999 72 I CA -0.286 60.888 61.300 -0.209 0.000 1.163 72 I CB 1.691 39.636 38.000 -0.092 0.000 1.316 72 I HN 0.674 nan 8.210 nan 0.000 0.454 73 E N 5.767 125.808 120.200 -0.265 0.000 2.179 73 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 73 E C -0.139 176.408 176.600 -0.089 0.000 0.945 73 E CA -0.353 55.928 56.400 -0.198 0.000 0.792 73 E CB 1.678 31.248 29.700 -0.216 0.000 1.125 73 E HN 0.828 nan 8.360 nan 0.000 0.397 74 G N 1.819 110.591 108.800 -0.047 0.000 2.662 74 G HA2 0.056 4.016 3.960 -0.000 0.000 0.686 74 G HA3 0.056 4.016 3.960 -0.000 0.000 0.686 74 G C -0.019 174.882 174.900 0.002 0.000 1.271 74 G CA -0.630 44.468 45.100 -0.002 0.000 0.816 74 G HN 0.791 nan 8.290 nan 0.000 0.608 75 G N -1.148 107.660 108.800 0.014 0.000 2.528 75 G HA2 0.682 4.642 3.960 -0.000 0.000 0.289 75 G HA3 0.682 4.642 3.960 -0.000 0.000 0.289 75 G C 0.070 174.991 174.900 0.035 0.000 1.192 75 G CA -0.844 44.266 45.100 0.018 0.000 0.921 75 G HN 0.990 nan 8.290 nan 0.000 0.512 76 I N 1.527 122.127 120.570 0.051 0.000 2.330 76 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 76 I C -2.275 173.889 176.117 0.078 0.000 1.001 76 I CA -2.017 59.337 61.300 0.091 0.000 1.193 76 I CB 2.368 40.457 38.000 0.148 0.000 1.345 76 I HN 0.168 nan 8.210 nan 0.000 0.461 77 P HA 0.239 nan 4.420 nan 0.000 0.276 77 P C -0.020 177.327 177.300 0.079 0.000 1.235 77 P CA -0.040 63.094 63.100 0.057 0.000 0.772 77 P CB 0.752 32.520 31.700 0.113 0.000 0.871 78 M N 1.218 120.830 119.600 0.020 0.000 2.268 78 M HA 0.203 4.683 4.480 -0.000 0.000 0.355 78 M C 0.886 177.176 176.300 -0.018 0.000 0.938 78 M CA 0.097 55.380 55.300 -0.029 0.000 1.025 78 M CB 1.014 33.570 32.600 -0.074 0.000 1.773 78 M HN 0.393 nan 8.290 nan 0.000 0.613 79 G N 0.054 108.879 108.800 0.042 0.000 2.476 79 G HA2 0.215 4.175 3.960 -0.000 0.000 0.269 79 G HA3 0.215 4.175 3.960 -0.000 0.000 0.269 79 G C 0.216 175.196 174.900 0.133 0.000 1.195 79 G CA -0.008 45.146 45.100 0.090 0.000 0.843 79 G HN 0.423 nan 8.290 nan 0.000 0.545 80 D N -0.469 119.976 120.400 0.074 0.000 2.955 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.226 80 D C 1.532 177.803 176.300 -0.047 0.000 1.178 80 D CA 2.634 56.658 54.000 0.040 0.000 0.808 80 D CB -1.183 39.690 40.800 0.122 0.000 1.099 80 D HN 1.739 nan 8.370 nan 0.000 0.421 81 G N -1.989 106.772 108.800 -0.065 0.000 2.201 81 G HA2 0.044 4.004 3.960 -0.000 0.000 0.212 81 G HA3 0.044 4.004 3.960 -0.000 0.000 0.212 81 G C 1.262 176.117 174.900 -0.075 0.000 0.994 81 G CA 0.739 45.814 45.100 -0.041 0.000 0.644 81 G HN 1.516 nan 8.290 nan 0.000 0.508 82 G N -0.660 108.041 108.800 -0.165 0.000 2.137 82 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.237 82 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.237 82 G C 0.778 175.634 174.900 -0.074 0.000 1.002 82 G CA 1.256 46.333 45.100 -0.038 0.000 0.702 82 G HN 2.140 nan 8.290 nan 0.000 0.515 83 Y N -2.761 117.477 120.300 -0.103 0.000 2.583 83 Y HA 0.364 4.914 4.550 -0.000 0.000 0.293 83 Y C 2.043 177.862 175.900 -0.134 0.000 1.157 83 Y CA -0.540 57.470 58.100 -0.150 0.000 1.315 83 Y CB -0.649 37.659 38.460 -0.252 0.000 1.021 83 Y HN 0.326 nan 8.280 nan 0.000 0.536 84 W N 1.881 123.181 121.300 -0.002 0.000 2.392 84 W HA 0.168 4.828 4.660 0.000 0.000 0.279 84 W C 1.178 177.735 176.519 0.064 0.000 1.225 84 W CA 0.865 58.242 57.345 0.053 0.000 1.233 84 W CB -0.066 29.336 29.460 -0.096 0.000 1.122 84 W HN 0.223 nan 8.180 nan 0.000 0.561 85 G N 0.664 109.630 108.800 0.277 0.000 2.730 85 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 85 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 85 G C -1.075 173.915 174.900 0.149 0.000 1.456 85 G CA -0.716 44.497 45.100 0.188 0.000 0.996 85 G HN -0.164 nan 8.290 nan 0.000 0.528 86 K N 1.234 121.709 120.400 0.125 0.000 2.422 86 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 86 K C -1.281 175.370 176.600 0.085 0.000 0.933 86 K CA -0.879 55.469 56.287 0.101 0.000 0.798 86 K CB 3.391 35.943 32.500 0.086 0.000 1.238 86 K HN 0.251 nan 8.250 nan 0.000 0.428 87 V N 1.527 121.488 119.914 0.078 0.000 2.482 87 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 87 V C 0.775 176.902 176.094 0.054 0.000 1.026 87 V CA -0.027 62.315 62.300 0.070 0.000 0.856 87 V CB 1.087 32.965 31.823 0.092 0.000 1.001 87 V HN 1.120 nan 8.190 nan 0.000 0.424 88 G N 3.540 112.361 108.800 0.035 0.000 2.184 88 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.264 88 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.264 88 G C 1.197 176.118 174.900 0.035 0.000 0.975 88 G CA 0.792 45.907 45.100 0.025 0.000 0.642 88 G HN 2.292 nan 8.290 nan 0.000 0.536 89 G N -1.443 107.381 108.800 0.040 0.000 2.213 89 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 89 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 89 G C 0.312 175.242 174.900 0.050 0.000 0.992 89 G CA 0.709 45.833 45.100 0.040 0.000 0.632 89 G HN 0.967 nan 8.290 nan 0.000 0.511 90 R N 0.949 121.483 120.500 0.056 0.000 2.297 90 R HA 0.381 4.721 4.340 -0.000 0.000 0.308 90 R C -0.273 176.076 176.300 0.081 0.000 1.029 90 R CA -0.821 55.316 56.100 0.063 0.000 0.929 90 R CB 0.450 30.782 30.300 0.053 0.000 1.046 90 R HN 0.180 nan 8.270 nan 0.000 0.461 91 N N 2.808 121.567 118.700 0.099 0.000 2.454 91 N HA -0.050 4.690 4.740 -0.000 0.000 0.254 91 N C 1.187 176.771 175.510 0.122 0.000 1.228 91 N CA 0.350 53.475 53.050 0.125 0.000 0.900 91 N CB 0.544 39.121 38.487 0.150 0.000 1.089 91 N HN 0.525 nan 8.380 nan 0.000 0.449 92 M N 0.839 120.517 119.600 0.130 0.000 2.106 92 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 92 M C 1.644 178.008 176.300 0.106 0.000 1.068 92 M CA 1.719 57.087 55.300 0.113 0.000 1.100 92 M CB -0.366 32.307 32.600 0.121 0.000 1.351 92 M HN 0.637 nan 8.290 nan 0.000 0.404 93 Y N 1.323 121.654 120.300 0.051 0.000 2.224 93 Y HA -0.272 4.278 4.550 -0.000 0.000 0.289 93 Y C 1.942 177.866 175.900 0.039 0.000 1.146 93 Y CA 1.717 59.841 58.100 0.041 0.000 1.182 93 Y CB -0.289 38.194 38.460 0.037 0.000 0.983 93 Y HN 0.242 nan 8.280 nan 0.000 0.524 94 D N 0.326 120.755 120.400 0.049 0.000 2.097 94 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 94 D C 2.242 178.490 176.300 -0.087 0.000 0.989 94 D CA 2.041 56.030 54.000 -0.019 0.000 0.827 94 D CB -0.368 40.483 40.800 0.085 0.000 0.966 94 D HN 0.467 nan 8.370 nan 0.000 0.456 95 I N 0.784 121.332 120.570 -0.038 0.000 2.163 95 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 95 I C 2.708 178.777 176.117 -0.079 0.000 1.085 95 I CA 0.888 62.164 61.300 -0.040 0.000 1.347 95 I CB -0.472 37.527 38.000 -0.000 0.000 1.044 95 I HN 0.046 nan 8.210 nan 0.000 0.408 96 C N 0.813 120.044 119.300 -0.116 0.000 2.429 96 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 96 C C 3.223 178.093 174.990 -0.200 0.000 1.262 96 C CA 0.818 59.757 59.018 -0.132 0.000 1.733 96 C CB -1.318 26.340 27.740 -0.137 0.000 2.010 96 C HN 0.615 nan 8.230 nan 0.000 0.483 97 A N 0.360 122.956 122.820 -0.372 0.000 1.972 97 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 97 A C 2.123 179.618 177.584 -0.149 0.000 1.169 97 A CA 1.987 53.812 52.037 -0.353 0.000 0.635 97 A CB -0.576 18.093 19.000 -0.553 0.000 0.810 97 A HN 0.784 nan 8.150 nan 0.000 0.446 98 E N -0.378 119.756 120.200 -0.110 0.000 2.051 98 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 98 E C 1.767 178.358 176.600 -0.015 0.000 0.979 98 E CA 1.320 57.691 56.400 -0.048 0.000 0.803 98 E CB -0.123 29.555 29.700 -0.035 0.000 0.761 98 E HN 0.262 nan 8.360 nan 0.000 0.451 99 V N 1.620 121.529 119.914 -0.009 0.000 2.302 99 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 99 V C 2.607 178.783 176.094 0.136 0.000 1.036 99 V CA 1.645 63.986 62.300 0.069 0.000 1.020 99 V CB -0.842 31.003 31.823 0.037 0.000 0.657 99 V HN 0.478 nan 8.190 nan 0.000 0.453 100 A N 1.078 123.930 122.820 0.054 0.000 1.884 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 100 A C 0.566 178.145 177.584 -0.009 0.000 1.197 100 A CA 2.536 54.588 52.037 0.025 0.000 0.637 100 A CB -2.153 16.836 19.000 -0.018 0.000 0.827 100 A HN 0.570 nan 8.150 nan 0.000 0.450 101 P HA -0.095 nan 4.420 nan 0.000 0.222 101 P C 0.761 178.041 177.300 -0.033 0.000 1.147 101 P CA 1.327 64.411 63.100 -0.027 0.000 0.790 101 P CB -0.066 31.623 31.700 -0.019 0.000 0.780 102 K N -0.892 119.515 120.400 0.012 0.000 2.426 102 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 102 K C 0.993 177.461 176.600 -0.220 0.000 1.028 102 K CA -0.151 56.145 56.287 0.015 0.000 1.047 102 K CB 0.003 32.616 32.500 0.190 0.000 0.821 102 K HN 0.079 nan 8.250 nan 0.000 0.513 103 A N 1.359 123.902 122.820 -0.462 0.000 2.332 103 A HA 0.116 4.436 4.320 -0.000 0.000 0.258 103 A C 0.794 178.052 177.584 -0.544 0.000 1.087 103 A CA -0.275 51.154 52.037 -1.014 0.000 0.802 103 A CB 0.478 19.087 19.000 -0.653 0.000 1.042 103 A HN -0.020 nan 8.150 nan 0.000 0.489 104 K N -0.054 120.046 120.400 -0.500 0.000 2.296 104 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 104 K C 0.494 176.990 176.600 -0.174 0.000 1.048 104 K CA 1.327 57.463 56.287 -0.253 0.000 0.966 104 K CB -0.235 32.154 32.500 -0.185 0.000 0.754 104 K HN 0.843 nan 8.250 nan 0.000 0.466 105 A N 0.194 122.905 122.820 -0.181 0.000 2.589 105 A HA 0.546 4.866 4.320 -0.000 0.000 0.296 105 A C -1.313 176.211 177.584 -0.101 0.000 1.062 105 A CA -0.691 51.282 52.037 -0.107 0.000 0.686 105 A CB 1.646 20.605 19.000 -0.067 0.000 1.282 105 A HN -0.133 nan 8.150 nan 0.000 0.404 106 V N 2.077 121.954 119.914 -0.061 0.000 2.540 106 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 106 V C -0.534 175.551 176.094 -0.014 0.000 1.035 106 V CA -0.284 61.993 62.300 -0.038 0.000 0.873 106 V CB 1.651 33.450 31.823 -0.039 0.000 0.992 106 V HN 0.718 nan 8.190 nan 0.000 0.428 107 I N 3.600 124.172 120.570 0.002 0.000 2.382 107 I HA 0.608 4.778 4.170 -0.000 0.000 0.286 107 I C 0.345 176.459 176.117 -0.005 0.000 1.002 107 I CA -0.602 60.719 61.300 0.035 0.000 1.135 107 I CB 1.832 39.903 38.000 0.119 0.000 1.288 107 I HN 0.708 nan 8.210 nan 0.000 0.448 108 A N 8.094 130.896 122.820 -0.031 0.000 2.310 108 A HA 0.495 4.815 4.320 -0.000 0.000 0.300 108 A C -0.411 177.125 177.584 -0.080 0.000 1.269 108 A CA -0.256 51.730 52.037 -0.085 0.000 0.909 108 A CB 0.266 19.196 19.000 -0.116 0.000 1.144 108 A HN 0.740 nan 8.150 nan 0.000 0.540 109 I N 3.248 123.745 120.570 -0.122 0.000 2.321 109 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 109 I C 0.515 176.573 176.117 -0.098 0.000 0.998 109 I CA 0.586 61.811 61.300 -0.126 0.000 1.227 109 I CB 0.781 38.584 38.000 -0.327 0.000 1.368 109 I HN 1.096 nan 8.210 nan 0.000 0.466 110 G N 3.976 112.752 108.800 -0.040 0.000 2.719 110 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 110 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 110 G C 0.223 175.128 174.900 0.008 0.000 1.201 110 G CA -0.229 44.880 45.100 0.014 0.000 0.768 110 G HN 0.644 nan 8.290 nan 0.000 0.629 111 T N 0.624 115.244 114.554 0.111 0.000 2.897 111 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 111 T C 2.541 177.334 174.700 0.155 0.000 1.084 111 T CA 2.227 64.435 62.100 0.180 0.000 1.123 111 T CB -0.286 68.847 68.868 0.442 0.000 0.865 111 T HN 0.728 nan 8.240 nan 0.000 0.496 112 C N 1.311 120.694 119.300 0.138 0.000 2.476 112 C HA 0.170 4.630 4.460 -0.000 0.000 0.278 112 C C 3.190 178.185 174.990 0.009 0.000 1.274 112 C CA 0.270 59.344 59.018 0.093 0.000 1.713 112 C CB -1.336 26.450 27.740 0.076 0.000 2.039 112 C HN 0.651 nan 8.230 nan 0.000 0.484 113 A N 1.202 123.997 122.820 -0.041 0.000 1.930 113 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 113 A C 2.284 179.778 177.584 -0.149 0.000 1.175 113 A CA 2.495 54.484 52.037 -0.080 0.000 0.627 113 A CB -1.123 17.815 19.000 -0.102 0.000 0.815 113 A HN 0.684 nan 8.150 nan 0.000 0.443 114 T N -3.319 111.066 114.554 -0.282 0.000 2.701 114 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 114 T C 1.503 175.774 174.700 -0.714 0.000 1.040 114 T CA 1.662 63.392 62.100 -0.618 0.000 1.147 114 T CB -0.457 67.866 68.868 -0.909 0.000 0.865 114 T HN 0.479 nan 8.240 nan 0.000 0.426 115 Y N 0.341 120.682 120.300 0.069 0.000 2.432 115 Y HA 0.630 5.180 4.550 -0.000 0.000 0.252 115 Y C 2.026 177.973 175.900 0.079 0.000 1.097 115 Y CA -0.621 57.525 58.100 0.078 0.000 1.250 115 Y CB 0.663 39.185 38.460 0.104 0.000 1.245 115 Y HN 0.518 nan 8.280 nan 0.000 0.522 116 G N -0.949 107.943 108.800 0.153 0.000 3.465 116 G HA2 0.178 4.138 3.960 -0.000 0.000 0.196 116 G HA3 0.178 4.138 3.960 -0.000 0.000 0.196 116 G C 0.874 175.826 174.900 0.087 0.000 1.170 116 G CA -0.054 45.108 45.100 0.103 0.000 0.887 116 G HN 0.909 nan 8.290 nan 0.000 0.444 117 G N -0.825 108.088 108.800 0.188 0.000 2.601 117 G HA2 0.002 3.962 3.960 -0.000 0.000 0.252 117 G HA3 0.002 3.962 3.960 -0.000 0.000 0.252 117 G C 1.294 176.136 174.900 -0.096 0.000 1.294 117 G CA 1.552 46.794 45.100 0.238 0.000 0.912 117 G HN 1.618 nan 8.290 nan 0.000 0.574 118 V N 1.561 121.241 119.914 -0.390 0.000 2.250 118 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 118 V C 3.063 178.802 176.094 -0.593 0.000 1.060 118 V CA 3.532 65.194 62.300 -1.064 0.000 1.030 118 V CB -0.570 30.680 31.823 -0.954 0.000 0.643 118 V HN 0.940 nan 8.190 nan 0.000 0.445 119 Q N 0.170 119.775 119.800 -0.326 0.000 2.437 119 Q HA -0.018 4.322 4.340 -0.000 0.000 0.210 119 Q C 1.789 177.659 176.000 -0.217 0.000 0.972 119 Q CA 1.663 57.317 55.803 -0.249 0.000 0.903 119 Q CB -0.564 28.066 28.738 -0.181 0.000 0.967 119 Q HN 0.671 nan 8.270 nan 0.000 0.486 120 A N 0.669 123.379 122.820 -0.182 0.000 2.238 120 A HA 0.520 4.840 4.320 -0.000 0.000 0.210 120 A C 1.200 178.717 177.584 -0.111 0.000 1.179 120 A CA 0.291 52.260 52.037 -0.114 0.000 0.827 120 A CB -0.117 18.863 19.000 -0.034 0.000 0.856 120 A HN 0.436 nan 8.150 nan 0.000 0.488 121 A N 0.603 123.317 122.820 -0.175 0.000 2.448 121 A HA 0.376 4.696 4.320 -0.000 0.000 0.239 121 A C 0.317 177.835 177.584 -0.110 0.000 1.080 121 A CA -0.211 51.754 52.037 -0.121 0.000 0.779 121 A CB -0.002 18.895 19.000 -0.172 0.000 1.026 121 A HN 0.478 nan 8.150 nan 0.000 0.499 122 K N 1.394 121.751 120.400 -0.071 0.000 2.489 122 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 122 K C -1.648 174.903 176.600 -0.082 0.000 1.000 122 K CA -0.446 55.800 56.287 -0.069 0.000 1.012 122 K CB 0.341 32.811 32.500 -0.050 0.000 0.903 122 K HN 0.551 nan 8.250 nan 0.000 0.485 123 P HA 0.003 nan 4.420 nan 0.000 0.254 123 P C -0.950 176.285 177.300 -0.109 0.000 1.494 123 P CA -0.052 62.999 63.100 -0.081 0.000 0.961 123 P CB -0.136 31.523 31.700 -0.068 0.000 1.493 124 N N 1.409 120.026 118.700 -0.138 0.000 2.642 124 N HA -0.126 4.614 4.740 -0.000 0.000 0.269 124 N C -1.486 173.880 175.510 -0.240 0.000 1.073 124 N CA -0.388 52.554 53.050 -0.179 0.000 0.748 124 N CB -0.073 38.333 38.487 -0.135 0.000 0.894 124 N HN 0.108 nan 8.380 nan 0.000 0.548 125 P HA -0.214 nan 4.420 nan 0.000 0.216 125 P C 1.348 178.218 177.300 -0.718 0.000 1.154 125 P CA 2.048 64.910 63.100 -0.396 0.000 0.865 125 P CB -0.127 31.345 31.700 -0.380 0.000 0.789 126 T N -5.689 108.337 114.554 -0.879 0.000 3.107 126 T HA 0.356 4.706 4.350 -0.000 0.000 0.249 126 T C 1.366 175.703 174.700 -0.605 0.000 1.096 126 T CA 0.373 61.696 62.100 -1.295 0.000 1.012 126 T CB -0.978 67.283 68.868 -1.012 0.000 0.977 126 T HN 0.279 nan 8.240 nan 0.000 0.527 127 G N 1.528 110.123 108.800 -0.341 0.000 2.221 127 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 127 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 127 G C 0.099 174.927 174.900 -0.119 0.000 1.041 127 G CA 0.252 45.253 45.100 -0.165 0.000 0.807 127 G HN 0.680 nan 8.290 nan 0.000 0.502 128 T N -0.165 114.307 114.554 -0.136 0.000 2.926 128 T HA 0.515 4.865 4.350 -0.000 0.000 0.307 128 T C 0.733 175.416 174.700 -0.029 0.000 1.059 128 T CA 0.596 62.654 62.100 -0.070 0.000 1.122 128 T CB 1.894 70.713 68.868 -0.083 0.000 0.972 128 T HN 1.575 nan 8.240 nan 0.000 0.545 129 V N 0.026 119.945 119.914 0.008 0.000 3.181 129 V HA 0.992 5.112 4.120 -0.000 0.000 0.308 129 V C 0.204 176.325 176.094 0.046 0.000 1.214 129 V CA -0.991 61.329 62.300 0.033 0.000 1.053 129 V CB 1.580 33.423 31.823 0.034 0.000 1.069 129 V HN 0.926 nan 8.190 nan 0.000 0.441 130 G N 0.036 108.870 108.800 0.057 0.000 2.580 130 G HA2 0.460 4.420 3.960 -0.000 0.000 0.278 130 G HA3 0.460 4.420 3.960 -0.000 0.000 0.278 130 G C 0.740 175.658 174.900 0.030 0.000 1.212 130 G CA 0.073 45.188 45.100 0.026 0.000 0.939 130 G HN 1.090 nan 8.290 nan 0.000 0.513 131 V N 0.872 120.786 119.914 -0.001 0.000 2.214 131 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 131 V C 2.752 178.860 176.094 0.023 0.000 1.047 131 V CA 2.100 64.403 62.300 0.005 0.000 0.998 131 V CB -0.586 31.218 31.823 -0.031 0.000 0.633 131 V HN 0.648 nan 8.190 nan 0.000 0.446 132 N N -0.129 118.578 118.700 0.011 0.000 2.272 132 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 132 N C 1.863 177.403 175.510 0.050 0.000 1.014 132 N CA 1.667 54.735 53.050 0.029 0.000 0.870 132 N CB -0.303 38.202 38.487 0.030 0.000 0.975 132 N HN 0.759 nan 8.380 nan 0.000 0.433 133 E N 0.374 120.610 120.200 0.060 0.000 2.112 133 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 133 E C 1.765 178.408 176.600 0.072 0.000 0.979 133 E CA 0.868 57.306 56.400 0.063 0.000 0.814 133 E CB 0.034 29.773 29.700 0.065 0.000 0.762 133 E HN 0.292 nan 8.360 nan 0.000 0.460 134 A N 0.648 123.525 122.820 0.095 0.000 1.874 134 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 134 A C 1.935 179.651 177.584 0.221 0.000 1.189 134 A CA 0.812 52.947 52.037 0.164 0.000 0.615 134 A CB -0.194 18.934 19.000 0.213 0.000 0.830 134 A HN 0.314 nan 8.150 nan 0.000 0.443 135 L N -0.868 120.441 121.223 0.143 0.000 2.693 135 L HA 0.208 4.548 4.340 -0.000 0.000 0.235 135 L C 2.301 179.209 176.870 0.062 0.000 1.127 135 L CA 0.327 55.228 54.840 0.101 0.000 0.914 135 L CB -0.258 41.821 42.059 0.033 0.000 1.193 135 L HN 0.414 nan 8.230 nan 0.000 0.502 136 G N 1.850 110.685 108.800 0.057 0.000 2.469 136 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 136 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 136 G C 1.594 176.517 174.900 0.038 0.000 1.150 136 G CA 0.909 46.032 45.100 0.039 0.000 0.763 136 G HN 0.514 nan 8.290 nan 0.000 0.561 137 K N 0.547 120.977 120.400 0.051 0.000 2.504 137 K HA 0.139 4.459 4.320 -0.000 0.000 0.195 137 K C 1.541 178.169 176.600 0.046 0.000 1.036 137 K CA 0.569 56.884 56.287 0.047 0.000 0.984 137 K CB -0.178 32.355 32.500 0.055 0.000 0.788 137 K HN 0.406 nan 8.250 nan 0.000 0.488 138 L N 0.201 121.450 121.223 0.044 0.000 2.667 138 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 138 L C 0.836 177.713 176.870 0.012 0.000 1.138 138 L CA 0.287 55.144 54.840 0.029 0.000 0.921 138 L CB 0.333 42.404 42.059 0.020 0.000 1.180 138 L HN 0.522 nan 8.230 nan 0.000 0.487 139 G N 0.472 109.280 108.800 0.013 0.000 2.157 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 139 G C 0.223 175.120 174.900 -0.004 0.000 0.979 139 G CA -0.005 45.097 45.100 0.003 0.000 0.650 139 G HN 0.099 nan 8.290 nan 0.000 0.529 140 V N 0.631 120.544 119.914 -0.002 0.000 2.508 140 V HA 0.429 4.549 4.120 -0.000 0.000 0.281 140 V C 0.635 176.727 176.094 -0.003 0.000 1.041 140 V CA 0.341 62.635 62.300 -0.010 0.000 1.016 140 V CB 1.359 33.175 31.823 -0.012 0.000 0.984 140 V HN 0.299 nan 8.190 nan 0.000 0.478 141 K N 4.132 124.526 120.400 -0.010 0.000 2.624 141 K HA 0.599 4.919 4.320 -0.000 0.000 0.200 141 K C -0.138 176.455 176.600 -0.013 0.000 1.036 141 K CA -0.214 56.069 56.287 -0.006 0.000 1.029 141 K CB 1.613 34.110 32.500 -0.006 0.000 1.317 141 K HN 0.804 nan 8.250 nan 0.000 0.555 142 A N 2.601 125.412 122.820 -0.015 0.000 2.351 142 A HA 0.378 4.698 4.320 -0.000 0.000 0.257 142 A C 0.128 177.702 177.584 -0.017 0.000 1.087 142 A CA -0.443 51.581 52.037 -0.021 0.000 0.798 142 A CB 0.155 19.135 19.000 -0.034 0.000 1.033 142 A HN 0.667 nan 8.150 nan 0.000 0.488 143 I N 2.212 122.778 120.570 -0.007 0.000 2.416 143 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 143 I C -0.191 175.917 176.117 -0.015 0.000 1.051 143 I CA -0.196 61.109 61.300 0.008 0.000 1.375 143 I CB 0.523 38.547 38.000 0.040 0.000 1.407 143 I HN 0.499 nan 8.210 nan 0.000 0.516 144 N N 7.752 126.422 118.700 -0.050 0.000 2.439 144 N HA 0.310 5.050 4.740 -0.000 0.000 0.249 144 N C -0.570 174.850 175.510 -0.150 0.000 1.003 144 N CA -0.334 52.634 53.050 -0.137 0.000 0.942 144 N CB 1.295 39.666 38.487 -0.193 0.000 1.115 144 N HN 0.348 nan 8.380 nan 0.000 0.505 145 I N 1.912 122.440 120.570 -0.069 0.000 2.282 145 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 145 I C 0.802 176.887 176.117 -0.052 0.000 1.090 145 I CA -0.861 60.456 61.300 0.027 0.000 1.231 145 I CB -0.302 37.845 38.000 0.244 0.000 1.434 145 I HN 0.252 nan 8.210 nan 0.000 0.487 146 A N 4.571 127.228 122.820 -0.272 0.000 2.304 146 A HA 0.868 5.188 4.320 -0.000 0.000 0.271 146 A C 0.641 178.332 177.584 0.179 0.000 1.091 146 A CA 0.342 52.329 52.037 -0.085 0.000 0.812 146 A CB 0.772 19.728 19.000 -0.074 0.000 1.056 146 A HN 1.069 nan 8.150 nan 0.000 0.489 147 G N -2.079 106.819 108.800 0.163 0.000 2.334 147 G HA2 0.293 4.253 3.960 -0.000 0.000 0.566 147 G HA3 0.293 4.253 3.960 -0.000 0.000 0.566 147 G C -0.815 174.167 174.900 0.137 0.000 1.413 147 G CA -0.105 45.090 45.100 0.159 0.000 0.993 147 G HN 1.865 nan 8.290 nan 0.000 0.642 148 C N 3.330 122.685 119.300 0.092 0.000 3.495 148 C HA 0.681 5.141 4.460 -0.000 0.000 0.201 148 C C -1.397 173.636 174.990 0.072 0.000 1.408 148 C CA -0.745 58.356 59.018 0.139 0.000 1.367 148 C CB -1.019 26.864 27.740 0.238 0.000 1.845 148 C HN 0.823 nan 8.230 nan 0.000 0.500 149 P HA 0.630 nan 4.420 nan 0.000 0.284 149 P C -2.979 174.416 177.300 0.158 0.000 1.287 149 P CA -1.438 61.721 63.100 0.099 0.000 0.824 149 P CB 0.471 32.216 31.700 0.075 0.000 1.180 150 P HA 0.120 nan 4.420 nan 0.000 0.274 150 P C 0.008 177.445 177.300 0.228 0.000 1.256 150 P CA -0.351 62.882 63.100 0.223 0.000 0.795 150 P CB 0.248 32.073 31.700 0.210 0.000 1.038 151 N N 1.489 120.257 118.700 0.113 0.000 2.483 151 N HA 0.020 4.760 4.740 -0.000 0.000 0.264 151 N C -1.569 173.905 175.510 -0.060 0.000 1.197 151 N CA -1.323 51.664 53.050 -0.104 0.000 0.927 151 N CB 0.147 38.371 38.487 -0.437 0.000 1.065 151 N HN 0.152 nan 8.380 nan 0.000 0.461 152 P HA -0.189 nan 4.420 nan 0.000 0.217 152 P C 1.701 178.979 177.300 -0.036 0.000 1.151 152 P CA 1.293 64.410 63.100 0.028 0.000 0.849 152 P CB 0.119 31.826 31.700 0.013 0.000 0.787 153 M N -0.739 118.755 119.600 -0.176 0.000 2.144 153 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 153 M C 1.405 177.402 176.300 -0.504 0.000 1.067 153 M CA 2.032 57.159 55.300 -0.289 0.000 1.095 153 M CB -0.571 31.813 32.600 -0.359 0.000 1.365 153 M HN -0.014 nan 8.290 nan 0.000 0.406 154 N N -1.019 117.327 118.700 -0.590 0.000 2.409 154 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 154 N C 1.486 176.871 175.510 -0.208 0.000 1.032 154 N CA 0.952 53.472 53.050 -0.883 0.000 0.898 154 N CB -0.035 38.121 38.487 -0.552 0.000 0.971 154 N HN 0.348 nan 8.380 nan 0.000 0.441 155 F N 1.330 121.193 119.950 -0.144 0.000 2.188 155 F HA 0.066 4.593 4.527 -0.000 0.000 0.289 155 F C 1.956 177.772 175.800 0.025 0.000 1.082 155 F CA 0.535 58.537 58.000 0.003 0.000 1.282 155 F CB -0.444 38.578 39.000 0.036 0.000 1.060 155 F HN -0.283 nan 8.300 nan 0.000 0.493 156 V N 0.871 120.700 119.914 -0.143 0.000 2.407 156 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 156 V C 2.685 178.697 176.094 -0.136 0.000 1.055 156 V CA 1.918 64.094 62.300 -0.207 0.000 1.049 156 V CB -1.668 30.142 31.823 -0.021 0.000 0.662 156 V HN 0.581 nan 8.190 nan 0.000 0.455 157 G N -1.059 107.701 108.800 -0.066 0.000 2.484 157 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 157 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 157 G C 1.655 176.694 174.900 0.231 0.000 1.130 157 G CA 1.275 46.444 45.100 0.114 0.000 0.784 157 G HN 0.467 nan 8.290 nan 0.000 0.543 158 T N 0.174 114.824 114.554 0.160 0.000 2.937 158 T HA 0.023 4.373 4.350 -0.000 0.000 0.260 158 T C 2.539 177.254 174.700 0.025 0.000 1.051 158 T CA 0.614 62.816 62.100 0.170 0.000 1.141 158 T CB 0.013 68.993 68.868 0.187 0.000 0.879 158 T HN 0.031 nan 8.240 nan 0.000 0.459 159 V N 1.483 121.295 119.914 -0.170 0.000 2.237 159 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 159 V C 2.633 178.692 176.094 -0.057 0.000 1.046 159 V CA 1.562 63.752 62.300 -0.183 0.000 1.007 159 V CB -0.568 31.051 31.823 -0.340 0.000 0.638 159 V HN 0.288 nan 8.190 nan 0.000 0.445 160 V N -0.029 119.864 119.914 -0.036 0.000 2.469 160 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 160 V C 2.350 178.471 176.094 0.045 0.000 1.064 160 V CA 2.417 64.722 62.300 0.008 0.000 1.066 160 V CB -1.026 30.807 31.823 0.016 0.000 0.667 160 V HN 0.720 nan 8.190 nan 0.000 0.461 161 H N -0.509 118.554 119.070 -0.012 0.000 2.299 161 H HA -0.155 4.401 4.556 -0.000 0.000 0.302 161 H C 2.306 177.620 175.328 -0.023 0.000 1.078 161 H CA 1.977 58.017 56.048 -0.013 0.000 1.323 161 H CB 0.075 29.832 29.762 -0.009 0.000 1.381 161 H HN 0.329 nan 8.280 nan 0.000 0.498 162 L N 0.781 122.008 121.223 0.008 0.000 2.081 162 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 162 L C 2.268 179.078 176.870 -0.100 0.000 1.080 162 L CA 1.152 55.956 54.840 -0.059 0.000 0.754 162 L CB -0.646 41.415 42.059 0.002 0.000 0.893 162 L HN 0.242 nan 8.230 nan 0.000 0.433 163 L N -1.728 119.453 121.223 -0.070 0.000 2.341 163 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 163 L C 2.305 179.132 176.870 -0.072 0.000 1.115 163 L CA 1.666 56.472 54.840 -0.055 0.000 0.820 163 L CB -0.770 41.273 42.059 -0.027 0.000 0.944 163 L HN 0.565 nan 8.230 nan 0.000 0.452 164 T N -4.617 109.876 114.554 -0.103 0.000 3.111 164 T HA 0.026 4.376 4.350 -0.000 0.000 0.236 164 T C 1.717 176.324 174.700 -0.155 0.000 0.984 164 T CA 0.136 62.178 62.100 -0.097 0.000 1.195 164 T CB -0.030 68.806 68.868 -0.054 0.000 0.929 164 T HN 0.092 nan 8.240 nan 0.000 0.431 165 K N 1.014 121.237 120.400 -0.295 0.000 2.352 165 K HA 0.570 4.890 4.320 -0.000 0.000 0.194 165 K C 1.136 177.494 176.600 -0.403 0.000 1.038 165 K CA 0.258 56.332 56.287 -0.356 0.000 1.023 165 K CB 0.600 32.874 32.500 -0.378 0.000 0.840 165 K HN 0.656 nan 8.250 nan 0.000 0.519 166 G N 1.572 110.108 108.800 -0.440 0.000 2.362 166 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.517 166 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.517 166 G C -1.343 173.452 174.900 -0.176 0.000 1.256 166 G CA -0.652 44.308 45.100 -0.233 0.000 1.027 166 G HN 0.076 nan 8.290 nan 0.000 0.491 167 M N 2.919 122.500 119.600 -0.031 0.000 2.227 167 M HA 0.467 4.947 4.480 -0.000 0.000 0.349 167 M C -1.355 175.042 176.300 0.161 0.000 1.443 167 M CA -1.148 54.189 55.300 0.062 0.000 1.110 167 M CB 0.507 33.120 32.600 0.022 0.000 1.773 167 M HN 0.516 nan 8.290 nan 0.000 0.463 168 P HA 0.061 nan 4.420 nan 0.000 0.274 168 P C -1.109 176.202 177.300 0.018 0.000 1.237 168 P CA -0.273 62.876 63.100 0.082 0.000 0.793 168 P CB 0.512 32.148 31.700 -0.106 0.000 0.977 169 E N 1.581 121.765 120.200 -0.027 0.000 2.360 169 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 169 E C -0.662 175.923 176.600 -0.025 0.000 1.022 169 E CA -0.277 56.109 56.400 -0.023 0.000 0.887 169 E CB 0.307 29.984 29.700 -0.038 0.000 0.990 169 E HN 0.348 nan 8.360 nan 0.000 0.426 170 L N 2.858 124.075 121.223 -0.010 0.000 2.313 170 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 170 L C 0.202 177.065 176.870 -0.013 0.000 1.010 170 L CA -1.166 53.672 54.840 -0.003 0.000 0.814 170 L CB 1.337 43.399 42.059 0.003 0.000 1.304 170 L HN 0.673 nan 8.230 nan 0.000 0.441 171 D N -0.566 119.824 120.400 -0.017 0.000 2.478 171 D HA 0.154 4.794 4.640 -0.000 0.000 0.263 171 D C 0.287 176.565 176.300 -0.038 0.000 1.153 171 D CA -0.585 53.387 54.000 -0.047 0.000 1.038 171 D CB 0.839 41.588 40.800 -0.086 0.000 1.120 171 D HN 0.303 nan 8.370 nan 0.000 0.564 172 K N -1.354 119.016 120.400 -0.050 0.000 2.504 172 K HA -0.052 4.268 4.320 -0.000 0.000 0.195 172 K C 1.068 177.661 176.600 -0.011 0.000 1.036 172 K CA 0.817 57.087 56.287 -0.028 0.000 0.984 172 K CB 0.031 32.512 32.500 -0.033 0.000 0.788 172 K HN 0.281 nan 8.250 nan 0.000 0.488 173 Q N -0.961 118.829 119.800 -0.017 0.000 2.280 173 Q HA 0.162 4.502 4.340 -0.000 0.000 0.201 173 Q C 0.699 176.769 176.000 0.117 0.000 0.890 173 Q CA 0.443 56.269 55.803 0.037 0.000 0.947 173 Q CB 1.230 29.952 28.738 -0.026 0.000 1.081 173 Q HN 0.376 nan 8.270 nan 0.000 0.502 174 G N 0.667 109.494 108.800 0.044 0.000 2.159 174 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 174 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 174 G C -0.102 174.789 174.900 -0.015 0.000 0.977 174 G CA -0.105 45.010 45.100 0.024 0.000 0.652 174 G HN 0.266 nan 8.290 nan 0.000 0.531 175 R N 0.582 121.055 120.500 -0.046 0.000 2.428 175 R HA 0.480 4.820 4.340 -0.000 0.000 0.294 175 R C -2.685 173.661 176.300 0.077 0.000 1.000 175 R CA -2.102 53.938 56.100 -0.100 0.000 0.960 175 R CB 1.006 31.062 30.300 -0.405 0.000 1.076 175 R HN 0.015 nan 8.270 nan 0.000 0.475 176 P HA -0.070 nan 4.420 nan 0.000 0.260 176 P C 0.829 178.211 177.300 0.137 0.000 1.207 176 P CA 0.223 63.401 63.100 0.130 0.000 0.780 176 P CB 0.419 32.196 31.700 0.128 0.000 0.789 177 V N 4.824 124.753 119.914 0.025 0.000 2.660 177 V HA -0.297 3.823 4.120 -0.000 0.000 0.257 177 V C 2.176 178.220 176.094 -0.082 0.000 1.088 177 V CA 2.276 64.580 62.300 0.006 0.000 1.106 177 V CB -1.300 30.503 31.823 -0.033 0.000 0.686 177 V HN 0.604 nan 8.190 nan 0.000 0.481 178 M N -2.471 116.968 119.600 -0.269 0.000 2.374 178 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 178 M C 1.749 177.787 176.300 -0.437 0.000 1.067 178 M CA 2.111 57.137 55.300 -0.457 0.000 1.103 178 M CB -0.419 31.720 32.600 -0.769 0.000 1.402 178 M HN 0.282 nan 8.290 nan 0.000 0.444 179 F N -0.746 119.129 119.950 -0.124 0.000 2.592 179 F HA 0.325 4.852 4.527 -0.000 0.000 0.280 179 F C 0.934 176.408 175.800 -0.543 0.000 1.083 179 F CA -0.252 57.526 58.000 -0.369 0.000 1.365 179 F CB -0.096 38.603 39.000 -0.502 0.000 1.100 179 F HN -0.066 nan 8.300 nan 0.000 0.633 180 F N -0.198 119.859 119.950 0.178 0.000 2.684 180 F HA 0.400 4.927 4.527 0.000 0.000 0.298 180 F C 1.910 177.803 175.800 0.156 0.000 1.120 180 F CA -0.189 57.911 58.000 0.168 0.000 1.332 180 F CB -0.330 38.760 39.000 0.149 0.000 0.986 180 F HN -0.021 nan 8.300 nan 0.000 0.524 181 G N -0.083 108.832 108.800 0.191 0.000 2.623 181 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.214 181 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.214 181 G C 0.459 175.511 174.900 0.255 0.000 1.138 181 G CA 0.029 45.224 45.100 0.157 0.000 0.794 181 G HN 0.397 nan 8.290 nan 0.000 0.535 182 E N 0.394 120.735 120.200 0.236 0.000 2.336 182 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 182 E C -0.763 175.832 176.600 -0.008 0.000 0.906 182 E CA -0.786 55.697 56.400 0.139 0.000 0.781 182 E CB 1.017 30.728 29.700 0.017 0.000 1.261 182 E HN 0.017 nan 8.360 nan 0.000 0.436 183 T N -1.677 112.739 114.554 -0.231 0.000 2.849 183 T HA 0.130 4.480 4.350 -0.000 0.000 0.284 183 T C 1.344 175.923 174.700 -0.202 0.000 1.004 183 T CA -0.637 61.214 62.100 -0.416 0.000 1.021 183 T CB 1.163 69.761 68.868 -0.451 0.000 1.013 183 T HN 0.293 nan 8.240 nan 0.000 0.527 184 V N 1.222 121.036 119.914 -0.166 0.000 2.392 184 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 184 V C 2.499 178.556 176.094 -0.061 0.000 1.059 184 V CA 2.389 64.614 62.300 -0.125 0.000 1.051 184 V CB -1.375 30.430 31.823 -0.031 0.000 0.658 184 V HN 1.089 nan 8.190 nan 0.000 0.455 185 H N 0.574 119.569 119.070 -0.125 0.000 2.353 185 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 185 H C 2.001 177.238 175.328 -0.151 0.000 1.090 185 H CA 1.966 57.935 56.048 -0.132 0.000 1.327 185 H CB -0.191 29.453 29.762 -0.197 0.000 1.383 185 H HN 0.366 nan 8.280 nan 0.000 0.508 186 D N -0.510 119.778 120.400 -0.186 0.000 2.263 186 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 186 D C 0.878 177.057 176.300 -0.202 0.000 0.971 186 D CA 1.153 55.029 54.000 -0.207 0.000 0.867 186 D CB -0.199 40.535 40.800 -0.111 0.000 0.929 186 D HN 0.591 nan 8.370 nan 0.000 0.492 187 N N -1.096 117.488 118.700 -0.194 0.000 2.184 187 N HA 0.063 4.803 4.740 -0.000 0.000 0.206 187 N C -0.113 175.299 175.510 -0.164 0.000 1.151 187 N CA -0.272 52.667 53.050 -0.185 0.000 0.878 187 N CB 0.949 39.308 38.487 -0.214 0.000 1.014 187 N HN -0.034 nan 8.380 nan 0.000 0.512 188 C N 2.485 121.709 119.300 -0.127 0.000 2.648 188 C HA 0.133 4.593 4.460 -0.000 0.000 0.419 188 C C -0.877 174.144 174.990 0.051 0.000 1.352 188 C CA -1.400 57.658 59.018 0.066 0.000 1.816 188 C CB 0.498 28.312 27.740 0.123 0.000 2.598 188 C HN 0.362 nan 8.230 nan 0.000 0.598 189 P HA -0.036 nan 4.420 nan 0.000 0.226 189 P C 0.939 178.271 177.300 0.054 0.000 1.153 189 P CA 1.180 64.329 63.100 0.081 0.000 0.777 189 P CB -0.120 31.662 31.700 0.137 0.000 0.794 190 R N -0.658 119.915 120.500 0.122 0.000 2.313 190 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 190 R C 1.943 178.296 176.300 0.089 0.000 0.958 190 R CA -0.118 56.076 56.100 0.157 0.000 1.047 190 R CB -0.563 29.890 30.300 0.255 0.000 0.955 190 R HN 0.241 nan 8.270 nan 0.000 0.481 191 L N 1.885 123.102 121.223 -0.010 0.000 2.191 191 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 191 L C 2.391 179.261 176.870 -0.001 0.000 1.103 191 L CA 1.682 56.481 54.840 -0.069 0.000 0.769 191 L CB -0.289 41.641 42.059 -0.216 0.000 0.908 191 L HN 0.269 nan 8.230 nan 0.000 0.438 192 K N -1.369 118.969 120.400 -0.103 0.000 2.026 192 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 192 K C 1.931 178.427 176.600 -0.173 0.000 1.048 192 K CA 1.352 57.539 56.287 -0.166 0.000 0.929 192 K CB -0.556 31.789 32.500 -0.258 0.000 0.713 192 K HN 0.288 nan 8.250 nan 0.000 0.439 193 H N -0.137 118.886 119.070 -0.078 0.000 2.352 193 H HA -0.121 4.434 4.556 -0.000 0.000 0.299 193 H C 2.003 177.137 175.328 -0.323 0.000 1.097 193 H CA 1.610 57.514 56.048 -0.241 0.000 1.311 193 H CB -0.510 29.124 29.762 -0.213 0.000 1.377 193 H HN 0.327 nan 8.280 nan 0.000 0.504 194 F N 1.744 121.563 119.950 -0.218 0.000 2.102 194 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 194 F C 2.442 178.160 175.800 -0.136 0.000 1.105 194 F CA 1.571 59.414 58.000 -0.262 0.000 1.239 194 F CB 0.018 39.030 39.000 0.020 0.000 0.991 194 F HN 0.017 nan 8.300 nan 0.000 0.474 195 E N 0.082 120.380 120.200 0.163 0.000 2.110 195 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 195 E C 2.026 178.583 176.600 -0.072 0.000 0.988 195 E CA 1.116 57.558 56.400 0.069 0.000 0.804 195 E CB -0.340 29.415 29.700 0.092 0.000 0.745 195 E HN 0.435 nan 8.360 nan 0.000 0.458 196 A N -0.341 122.410 122.820 -0.116 0.000 2.235 196 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 196 A C 1.549 179.025 177.584 -0.180 0.000 1.172 196 A CA 0.803 52.761 52.037 -0.132 0.000 0.786 196 A CB -0.584 18.335 19.000 -0.136 0.000 0.804 196 A HN 0.313 nan 8.150 nan 0.000 0.479 197 G N -0.405 108.239 108.800 -0.261 0.000 2.256 197 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.272 197 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.272 197 G C -0.333 174.420 174.900 -0.244 0.000 1.076 197 G CA 0.359 45.369 45.100 -0.149 0.000 0.882 197 G HN 0.627 nan 8.290 nan 0.000 0.497 198 E N -0.619 119.192 120.200 -0.649 0.000 2.141 198 E HA 0.593 4.943 4.350 -0.000 0.000 0.259 198 E C -0.586 175.520 176.600 -0.823 0.000 0.883 198 E CA -0.562 55.399 56.400 -0.732 0.000 0.744 198 E CB 0.862 29.879 29.700 -1.138 0.000 1.150 198 E HN 0.241 nan 8.360 nan 0.000 0.420 199 F N 1.171 121.122 119.950 0.003 0.000 2.532 199 F HA 0.603 5.130 4.527 -0.000 0.000 0.321 199 F C 0.279 176.192 175.800 0.189 0.000 1.089 199 F CA -1.099 56.977 58.000 0.127 0.000 0.926 199 F CB 1.638 40.687 39.000 0.082 0.000 1.168 199 F HN 0.339 nan 8.300 nan 0.000 0.459 200 A N 0.595 123.594 122.820 0.299 0.000 2.301 200 A HA 0.564 4.884 4.320 -0.000 0.000 0.312 200 A C 0.542 178.150 177.584 0.041 0.000 1.182 200 A CA -0.070 52.034 52.037 0.112 0.000 0.826 200 A CB 0.334 19.348 19.000 0.024 0.000 1.134 200 A HN 0.917 nan 8.150 nan 0.000 0.501 201 T N -1.667 112.875 114.554 -0.020 0.000 3.044 201 T HA 0.406 4.756 4.350 -0.000 0.000 0.260 201 T C 0.391 175.000 174.700 -0.151 0.000 1.019 201 T CA 0.502 62.562 62.100 -0.066 0.000 0.921 201 T CB -0.495 68.361 68.868 -0.019 0.000 1.053 201 T HN 1.575 nan 8.240 nan 0.000 0.533 202 S N -0.647 114.936 115.700 -0.195 0.000 2.547 202 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 202 S C -0.376 174.085 174.600 -0.232 0.000 1.150 202 S CA -0.792 57.269 58.200 -0.232 0.000 0.850 202 S CB 0.461 63.601 63.200 -0.101 0.000 1.118 202 S HN -0.108 nan 8.310 nan 0.000 0.461 203 F N 2.053 121.976 119.950 -0.045 0.000 2.234 203 F HA 0.227 4.754 4.527 -0.000 0.000 0.299 203 F C 2.436 178.205 175.800 -0.051 0.000 1.087 203 F CA 1.551 59.519 58.000 -0.053 0.000 1.340 203 F CB -0.447 38.508 39.000 -0.075 0.000 1.031 203 F HN 0.845 nan 8.300 nan 0.000 0.500 204 G N -0.995 107.868 108.800 0.105 0.000 3.189 204 G HA2 0.100 4.060 3.960 -0.000 0.000 0.225 204 G HA3 0.100 4.060 3.960 -0.000 0.000 0.225 204 G C 0.433 175.333 174.900 0.001 0.000 1.159 204 G CA 0.322 45.450 45.100 0.046 0.000 0.763 204 G HN 0.314 nan 8.290 nan 0.000 0.549 205 S N 0.249 115.936 115.700 -0.022 0.000 2.632 205 S HA 0.377 4.847 4.470 -0.000 0.000 0.267 205 S C -1.348 173.198 174.600 -0.089 0.000 1.276 205 S CA -1.053 57.116 58.200 -0.052 0.000 0.998 205 S CB 2.103 65.266 63.200 -0.061 0.000 0.953 205 S HN -0.097 nan 8.310 nan 0.000 0.547 206 P HA -0.057 nan 4.420 nan 0.000 0.219 206 P C 0.794 177.915 177.300 -0.299 0.000 1.146 206 P CA 1.160 64.167 63.100 -0.155 0.000 0.808 206 P CB -0.034 31.593 31.700 -0.121 0.000 0.779 207 E N -0.202 119.794 120.200 -0.341 0.000 2.107 207 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 207 E C 2.176 178.467 176.600 -0.515 0.000 0.982 207 E CA 1.262 57.242 56.400 -0.700 0.000 0.809 207 E CB -1.091 28.410 29.700 -0.332 0.000 0.756 207 E HN 0.147 nan 8.360 nan 0.000 0.459 208 A N 1.578 124.264 122.820 -0.224 0.000 1.877 208 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 208 A C 1.875 179.402 177.584 -0.095 0.000 1.186 208 A CA 1.517 53.499 52.037 -0.091 0.000 0.620 208 A CB -0.318 18.674 19.000 -0.014 0.000 0.822 208 A HN 0.054 nan 8.150 nan 0.000 0.443 209 K N -0.405 119.921 120.400 -0.124 0.000 2.209 209 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 209 K C 1.546 178.066 176.600 -0.133 0.000 1.048 209 K CA 1.420 57.647 56.287 -0.099 0.000 0.940 209 K CB -0.113 32.331 32.500 -0.093 0.000 0.729 209 K HN 0.352 nan 8.250 nan 0.000 0.451 210 K N -0.316 119.926 120.400 -0.264 0.000 2.444 210 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 210 K C 0.546 177.054 176.600 -0.153 0.000 1.024 210 K CA 0.406 56.532 56.287 -0.269 0.000 1.077 210 K CB 0.648 32.834 32.500 -0.524 0.000 0.833 210 K HN 0.307 nan 8.250 nan 0.000 0.517 211 G N 0.972 109.701 108.800 -0.119 0.000 2.212 211 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.255 211 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.255 211 G C -0.339 174.572 174.900 0.019 0.000 1.062 211 G CA -0.310 44.798 45.100 0.014 0.000 0.815 211 G HN 0.076 nan 8.290 nan 0.000 0.497 212 Y N -0.879 119.241 120.300 -0.301 0.000 2.260 212 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 212 Y C 1.783 177.632 175.900 -0.086 0.000 1.317 212 Y CA -1.462 56.391 58.100 -0.411 0.000 1.514 212 Y CB -0.053 38.231 38.460 -0.294 0.000 1.382 212 Y HN 0.487 nan 8.280 nan 0.000 0.581 213 C N 2.876 122.242 119.300 0.109 0.000 2.657 213 C HA 0.164 4.624 4.460 -0.000 0.000 0.420 213 C C 1.336 176.513 174.990 0.311 0.000 1.323 213 C CA -0.428 58.722 59.018 0.221 0.000 1.894 213 C CB -1.540 26.308 27.740 0.180 0.000 2.681 213 C HN 0.709 nan 8.230 nan 0.000 0.613 214 L N 5.394 126.798 121.223 0.301 0.000 2.628 214 L HA 0.098 4.438 4.340 -0.000 0.000 0.229 214 L C 1.557 178.570 176.870 0.238 0.000 1.137 214 L CA -0.013 54.954 54.840 0.212 0.000 0.909 214 L CB -0.867 41.278 42.059 0.143 0.000 1.137 214 L HN 0.874 nan 8.230 nan 0.000 0.470 215 Y N 2.035 122.535 120.300 0.333 0.000 2.102 215 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 215 Y C 2.510 178.491 175.900 0.136 0.000 1.178 215 Y CA 1.874 60.142 58.100 0.280 0.000 1.146 215 Y CB 0.206 38.963 38.460 0.496 0.000 0.968 215 Y HN 0.204 nan 8.280 nan 0.000 0.504 216 E N -0.039 120.213 120.200 0.086 0.000 2.268 216 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 216 E C 1.734 178.270 176.600 -0.107 0.000 0.995 216 E CA 0.869 57.230 56.400 -0.065 0.000 0.836 216 E CB -0.274 29.423 29.700 -0.005 0.000 0.763 216 E HN 0.524 nan 8.360 nan 0.000 0.491 217 L N 0.079 121.249 121.223 -0.089 0.000 2.653 217 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 217 L C 0.945 177.809 176.870 -0.011 0.000 1.169 217 L CA 0.229 55.007 54.840 -0.104 0.000 0.951 217 L CB -0.177 41.709 42.059 -0.287 0.000 1.181 217 L HN 0.182 nan 8.230 nan 0.000 0.460 218 G N -0.505 108.229 108.800 -0.109 0.000 2.136 218 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 218 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 218 G C 0.370 175.209 174.900 -0.103 0.000 0.989 218 G CA 0.040 45.067 45.100 -0.122 0.000 0.682 218 G HN 0.394 nan 8.290 nan 0.000 0.522 219 C N 1.089 120.341 119.300 -0.081 0.000 2.590 219 C HA 0.466 4.926 4.460 -0.000 0.000 0.411 219 C C 1.580 176.572 174.990 0.004 0.000 1.420 219 C CA 0.182 59.209 59.018 0.014 0.000 1.643 219 C CB 0.031 27.848 27.740 0.128 0.000 2.528 219 C HN 0.385 nan 8.230 nan 0.000 0.606 220 K N 4.324 124.716 120.400 -0.013 0.000 2.397 220 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 220 K C 1.872 178.424 176.600 -0.080 0.000 1.022 220 K CA 0.665 56.910 56.287 -0.071 0.000 1.141 220 K CB -0.266 32.091 32.500 -0.238 0.000 0.857 220 K HN 0.994 nan 8.250 nan 0.000 0.514 221 G N 3.088 111.897 108.800 0.015 0.000 2.556 221 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 221 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 221 G C -1.049 173.835 174.900 -0.027 0.000 1.156 221 G CA 0.691 45.818 45.100 0.045 0.000 0.766 221 G HN 0.275 nan 8.290 nan 0.000 0.583 222 P HA 0.033 nan 4.420 nan 0.000 0.225 222 P C 0.895 178.121 177.300 -0.125 0.000 1.148 222 P CA 1.154 64.137 63.100 -0.196 0.000 0.779 222 P CB 0.175 31.702 31.700 -0.287 0.000 0.780 223 D N -2.498 117.843 120.400 -0.099 0.000 2.398 223 D HA 0.070 4.710 4.640 -0.000 0.000 0.210 223 D C 0.135 176.334 176.300 -0.168 0.000 1.094 223 D CA 0.631 54.588 54.000 -0.071 0.000 0.839 223 D CB 0.308 41.121 40.800 0.021 0.000 0.963 223 D HN 0.106 nan 8.370 nan 0.000 0.506 224 T N 0.567 114.972 114.554 -0.248 0.000 2.794 224 T HA 0.301 4.651 4.350 -0.000 0.000 0.280 224 T C -0.408 174.129 174.700 -0.272 0.000 0.987 224 T CA -0.402 61.583 62.100 -0.192 0.000 0.993 224 T CB 1.042 69.809 68.868 -0.169 0.000 0.939 224 T HN -0.122 nan 8.240 nan 0.000 0.449 225 Y N 3.547 123.890 120.300 0.072 0.000 2.404 225 Y HA 0.554 5.104 4.550 -0.000 0.000 0.344 225 Y C 0.807 176.844 175.900 0.228 0.000 0.970 225 Y CA -0.275 57.908 58.100 0.139 0.000 1.180 225 Y CB 0.661 39.237 38.460 0.194 0.000 1.138 225 Y HN 0.565 nan 8.280 nan 0.000 0.510 226 N N 1.331 120.119 118.700 0.148 0.000 3.355 226 N HA 0.086 4.826 4.740 -0.000 0.000 0.238 226 N C -1.135 174.274 175.510 -0.169 0.000 1.466 226 N CA -0.792 52.263 53.050 0.008 0.000 0.882 226 N CB 0.934 39.483 38.487 0.102 0.000 1.406 226 N HN 0.685 nan 8.380 nan 0.000 0.500 227 N N -0.846 117.681 118.700 -0.289 0.000 2.338 227 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 227 N C 0.543 175.809 175.510 -0.405 0.000 1.199 227 N CA -0.443 52.416 53.050 -0.317 0.000 0.879 227 N CB -0.165 38.141 38.487 -0.302 0.000 1.159 227 N HN 0.287 nan 8.380 nan 0.000 0.514 228 C N 1.262 120.318 119.300 -0.407 0.000 2.376 228 C HA -0.090 4.370 4.460 -0.000 0.000 0.275 228 C C 0.039 174.519 174.990 -0.851 0.000 1.200 228 C CA 0.979 59.714 59.018 -0.472 0.000 1.756 228 C CB -1.333 26.333 27.740 -0.125 0.000 2.050 228 C HN 0.485 nan 8.230 nan 0.000 0.460 229 P HA -0.124 nan 4.420 nan 0.000 0.215 229 P C 0.988 177.910 177.300 -0.630 0.000 1.153 229 P CA 1.839 64.127 63.100 -1.352 0.000 0.853 229 P CB -0.192 30.879 31.700 -1.048 0.000 0.788 230 K N -0.790 119.340 120.400 -0.451 0.000 2.137 230 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 230 K C 2.272 178.715 176.600 -0.262 0.000 1.052 230 K CA 0.836 56.953 56.287 -0.283 0.000 0.961 230 K CB -0.463 31.907 32.500 -0.215 0.000 0.741 230 K HN 0.012 nan 8.250 nan 0.000 0.452 231 Q N 0.558 120.162 119.800 -0.326 0.000 2.302 231 Q HA 0.232 4.572 4.340 -0.000 0.000 0.202 231 Q C 0.411 176.233 176.000 -0.297 0.000 0.936 231 Q CA 0.301 55.922 55.803 -0.303 0.000 0.886 231 Q CB 0.003 28.517 28.738 -0.374 0.000 0.986 231 Q HN 0.255 nan 8.270 nan 0.000 0.487 232 L N -1.176 119.844 121.223 -0.340 0.000 0.595 232 L HA -0.256 4.084 4.340 -0.000 0.000 0.356 232 L C -0.779 175.888 176.870 -0.338 0.000 0.981 232 L CA 0.176 54.916 54.840 -0.166 0.000 1.223 232 L CB -0.816 41.229 42.059 -0.023 0.000 0.042 232 L HN 0.061 nan 8.230 nan 0.000 0.093 233 F N -0.037 119.926 119.950 0.022 0.000 2.520 233 F HA 0.372 4.899 4.527 -0.000 0.000 0.322 233 F C 0.801 176.611 175.800 0.017 0.000 1.103 233 F CA -0.099 57.910 58.000 0.015 0.000 0.926 233 F CB 1.600 40.623 39.000 0.039 0.000 1.154 233 F HN 0.588 nan 8.300 nan 0.000 0.453 234 N N 1.040 119.840 118.700 0.166 0.000 2.708 234 N HA -0.281 4.459 4.740 -0.000 0.000 0.251 234 N C -0.213 175.335 175.510 0.064 0.000 1.123 234 N CA 0.792 53.904 53.050 0.103 0.000 0.739 234 N CB -1.042 37.514 38.487 0.116 0.000 1.113 234 N HN 0.611 nan 8.380 nan 0.000 0.561 235 Q N -3.303 116.516 119.800 0.032 0.000 2.481 235 Q HA -0.172 4.168 4.340 -0.000 0.000 0.258 235 Q C 0.512 176.537 176.000 0.042 0.000 0.961 235 Q CA 1.364 57.173 55.803 0.009 0.000 1.121 235 Q CB -1.860 26.881 28.738 0.006 0.000 1.503 235 Q HN 0.573 nan 8.270 nan 0.000 0.544 236 V N -2.377 117.586 119.914 0.081 0.000 3.294 236 V HA 0.322 4.442 4.120 -0.000 0.000 0.255 236 V C -0.021 176.155 176.094 0.136 0.000 1.528 236 V CA 0.773 63.129 62.300 0.094 0.000 1.086 236 V CB 0.934 32.804 31.823 0.078 0.000 0.906 236 V HN 0.400 nan 8.190 nan 0.000 0.433 237 N N -0.352 118.470 118.700 0.203 0.000 3.020 237 N HA 0.363 5.103 4.740 -0.000 0.000 0.248 237 N C -2.288 173.493 175.510 0.451 0.000 1.480 237 N CA -0.221 52.983 53.050 0.257 0.000 0.874 237 N CB 2.145 40.715 38.487 0.139 0.000 1.433 237 N HN 0.227 nan 8.380 nan 0.000 0.530 238 W N 0.014 121.399 121.300 0.141 0.000 3.137 238 W HA 0.463 5.123 4.660 -0.000 0.000 0.324 238 W C -2.551 174.011 176.519 0.072 0.000 1.253 238 W CA -1.185 56.273 57.345 0.188 0.000 1.183 238 W CB -0.501 29.104 29.460 0.241 0.000 1.424 238 W HN 0.331 nan 8.180 nan 0.000 0.566 239 P HA -0.272 nan 4.420 nan 0.000 0.217 239 P C 1.795 178.824 177.300 -0.450 0.000 1.162 239 P CA 2.718 65.694 63.100 -0.207 0.000 0.901 239 P CB 0.132 31.773 31.700 -0.098 0.000 0.793 240 V N -0.677 118.642 119.914 -0.991 0.000 2.515 240 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 240 V C 2.662 178.325 176.094 -0.718 0.000 1.058 240 V CA 1.794 63.541 62.300 -0.921 0.000 1.064 240 V CB -1.203 29.970 31.823 -1.083 0.000 0.675 240 V HN 0.205 nan 8.190 nan 0.000 0.461 241 Q N 0.073 119.285 119.800 -0.979 0.000 2.167 241 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 241 Q C 1.881 177.755 176.000 -0.211 0.000 0.970 241 Q CA 1.501 57.056 55.803 -0.413 0.000 0.855 241 Q CB -0.157 28.425 28.738 -0.260 0.000 0.911 241 Q HN 0.637 nan 8.270 nan 0.000 0.438 242 A N -0.397 122.294 122.820 -0.216 0.000 2.327 242 A HA 0.329 4.649 4.320 -0.000 0.000 0.228 242 A C 1.170 178.718 177.584 -0.059 0.000 1.275 242 A CA 0.575 52.551 52.037 -0.101 0.000 0.875 242 A CB -0.559 18.388 19.000 -0.088 0.000 0.925 242 A HN 0.532 nan 8.150 nan 0.000 0.493 243 G N -0.611 108.146 108.800 -0.072 0.000 2.203 243 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 243 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 243 G C 0.077 175.036 174.900 0.098 0.000 1.012 243 G CA 0.619 45.727 45.100 0.013 0.000 0.749 243 G HN 0.840 nan 8.290 nan 0.000 0.512 244 H N 0.851 119.887 119.070 -0.057 0.000 2.469 244 H HA 0.491 5.047 4.556 -0.000 0.000 0.342 244 H C -2.299 173.023 175.328 -0.010 0.000 1.115 244 H CA -1.532 54.519 56.048 0.005 0.000 1.204 244 H CB 2.574 32.293 29.762 -0.072 0.000 1.492 244 H HN 0.160 nan 8.280 nan 0.000 0.499 245 P HA -0.044 nan 4.420 nan 0.000 0.272 245 P C 0.068 177.435 177.300 0.112 0.000 1.230 245 P CA -0.305 62.846 63.100 0.084 0.000 0.788 245 P CB 0.933 32.656 31.700 0.037 0.000 0.949 246 C N 3.990 123.318 119.300 0.046 0.000 2.632 246 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 246 C C 1.962 176.895 174.990 -0.095 0.000 1.332 246 C CA -0.403 58.617 59.018 0.003 0.000 1.874 246 C CB -2.105 25.674 27.740 0.066 0.000 2.596 246 C HN 0.597 nan 8.230 nan 0.000 0.590 247 I N 4.339 124.773 120.570 -0.227 0.000 3.861 247 I HA 0.388 4.558 4.170 -0.000 0.000 0.329 247 I C 1.162 177.059 176.117 -0.367 0.000 1.321 247 I CA 0.488 61.599 61.300 -0.314 0.000 1.126 247 I CB -0.574 36.986 38.000 -0.732 0.000 1.018 247 I HN 0.951 nan 8.210 nan 0.000 0.407 248 A N 1.455 124.015 122.820 -0.434 0.000 2.791 248 A HA -0.271 4.049 4.320 -0.000 0.000 0.292 248 A C 1.523 178.595 177.584 -0.854 0.000 1.487 248 A CA 0.876 52.575 52.037 -0.562 0.000 0.760 248 A CB -2.608 15.868 19.000 -0.872 0.000 1.031 248 A HN 1.093 nan 8.150 nan 0.000 0.503 249 C N -0.648 118.037 119.300 -1.025 0.000 2.491 249 C HA 0.331 4.791 4.460 -0.000 0.000 0.277 249 C C 2.191 176.810 174.990 -0.619 0.000 1.455 249 C CA 1.097 59.206 59.018 -1.514 0.000 1.758 249 C CB -1.539 25.607 27.740 -0.989 0.000 1.745 249 C HN 1.789 nan 8.230 nan 0.000 0.558 250 S N -1.003 114.552 115.700 -0.240 0.000 2.568 250 S HA 0.298 4.768 4.470 -0.000 0.000 0.232 250 S C -0.122 174.566 174.600 0.146 0.000 0.975 250 S CA -0.178 58.061 58.200 0.066 0.000 0.949 250 S CB -0.266 63.063 63.200 0.215 0.000 0.829 250 S HN 0.647 nan 8.310 nan 0.000 0.479 251 E N 2.399 122.665 120.200 0.111 0.000 2.195 251 E HA 0.480 4.830 4.350 -0.000 0.000 0.271 251 E C -3.009 173.707 176.600 0.193 0.000 0.923 251 E CA -2.776 53.716 56.400 0.154 0.000 0.790 251 E CB 1.145 30.961 29.700 0.194 0.000 1.155 251 E HN 0.097 nan 8.360 nan 0.000 0.402 252 P HA -0.003 nan 4.420 nan 0.000 0.262 252 P C -0.483 176.858 177.300 0.068 0.000 1.182 252 P CA 0.506 63.422 63.100 -0.308 0.000 0.761 252 P CB 0.052 31.385 31.700 -0.612 0.000 0.795 253 N N 0.643 119.432 118.700 0.149 0.000 2.708 253 N HA -0.286 4.454 4.740 -0.000 0.000 0.251 253 N C 0.600 176.209 175.510 0.165 0.000 1.123 253 N CA 0.569 53.700 53.050 0.136 0.000 0.739 253 N CB -1.975 36.540 38.487 0.047 0.000 1.113 253 N HN 0.524 nan 8.380 nan 0.000 0.561 254 F N -1.250 118.797 119.950 0.162 0.000 2.147 254 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 254 F C 1.907 177.788 175.800 0.135 0.000 1.084 254 F CA 1.106 59.245 58.000 0.231 0.000 1.268 254 F CB -0.802 38.238 39.000 0.067 0.000 1.009 254 F HN 0.157 nan 8.300 nan 0.000 0.486 255 W N 1.139 122.166 121.300 -0.455 0.000 2.350 255 W HA -0.163 4.497 4.660 0.000 0.000 0.289 255 W C 2.017 178.419 176.519 -0.196 0.000 1.215 255 W CA 1.394 58.516 57.345 -0.371 0.000 1.236 255 W CB -0.334 28.877 29.460 -0.415 0.000 1.130 255 W HN 0.110 nan 8.180 nan 0.000 0.541 256 D N -1.598 118.831 120.400 0.048 0.000 2.525 256 D HA -0.023 4.617 4.640 -0.000 0.000 0.248 256 D C 1.997 178.236 176.300 -0.103 0.000 1.000 256 D CA 0.402 54.384 54.000 -0.031 0.000 0.923 256 D CB -0.716 40.074 40.800 -0.016 0.000 1.101 256 D HN -0.007 nan 8.370 nan 0.000 0.493 257 L N 0.063 121.217 121.223 -0.116 0.000 2.141 257 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 257 L C 1.056 177.649 176.870 -0.461 0.000 1.094 257 L CA 1.754 56.404 54.840 -0.317 0.000 0.763 257 L CB -0.303 41.509 42.059 -0.411 0.000 0.908 257 L HN 0.008 nan 8.230 nan 0.000 0.437 258 Y N -1.555 118.740 120.300 -0.009 0.000 2.531 258 Y HA 0.356 4.906 4.550 -0.000 0.000 0.249 258 Y C 1.012 176.762 175.900 -0.249 0.000 1.168 258 Y CA -0.224 57.875 58.100 -0.000 0.000 1.226 258 Y CB -0.148 38.428 38.460 0.193 0.000 1.177 258 Y HN 0.139 nan 8.280 nan 0.000 0.527 259 S N -0.077 115.373 115.700 -0.416 0.000 2.593 259 S HA 0.615 5.085 4.470 -0.000 0.000 0.297 259 S C -2.885 171.508 174.600 -0.344 0.000 1.112 259 S CA -1.790 55.883 58.200 -0.879 0.000 1.043 259 S CB 1.479 64.008 63.200 -1.118 0.000 1.054 259 S HN -0.111 nan 8.310 nan 0.000 0.516 260 P HA 0.210 nan 4.420 nan 0.000 0.271 260 P C 0.012 177.248 177.300 -0.107 0.000 1.233 260 P CA -0.354 62.644 63.100 -0.171 0.000 0.764 260 P CB -0.042 31.651 31.700 -0.013 0.000 0.825 261 F N 0.834 120.793 119.950 0.015 0.000 2.202 261 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 261 F C 1.400 177.030 175.800 -0.284 0.000 1.082 261 F CA 1.381 59.286 58.000 -0.158 0.000 1.313 261 F CB -1.025 37.815 39.000 -0.267 0.000 1.024 261 F HN 0.380 nan 8.300 nan 0.000 0.495 262 Y N -0.477 119.960 120.300 0.228 0.000 2.645 262 Y HA 0.277 4.827 4.550 -0.000 0.000 0.307 262 Y C 0.596 176.516 175.900 0.034 0.000 1.151 262 Y CA -0.426 57.752 58.100 0.130 0.000 1.291 262 Y CB -0.233 38.323 38.460 0.159 0.000 1.135 262 Y HN -0.113 nan 8.280 nan 0.000 0.523 263 S N -0.406 115.353 115.700 0.098 0.000 2.548 263 S HA 0.854 5.324 4.470 -0.000 0.000 0.276 263 S C -0.218 174.352 174.600 -0.050 0.000 1.129 263 S CA -0.770 57.439 58.200 0.016 0.000 0.931 263 S CB 1.552 64.772 63.200 0.034 0.000 1.068 263 S HN 0.224 nan 8.310 nan 0.000 0.480 264 A N 0.000 122.741 122.820 -0.132 0.000 2.254 264 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 264 A CA 0.000 51.909 52.037 -0.213 0.000 0.836 264 A CB 0.000 18.777 19.000 -0.371 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486