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_G 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 0.001 0.000 0.227 5 K C 0.157 176.776 176.600 0.031 0.000 1.046 5 K CA 1.709 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 0.345 nan 8.250 nan 0.000 0.446 6 R N 1.757 122.279 120.500 0.036 0.000 2.543 6 R HA 0.120 4.460 4.340 0.001 0.000 0.277 6 R C -2.040 174.292 176.300 0.053 0.000 1.074 6 R CA -1.329 54.796 56.100 0.042 0.000 1.076 6 R CB -0.031 30.297 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 63.174 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 4.860 4.470 0.001 0.000 0.279 8 S C -0.416 174.318 174.600 0.224 0.000 1.219 8 S CA -0.546 57.752 58.200 0.163 0.000 1.062 8 S CB 0.018 63.321 63.200 0.172 0.000 0.978 8 S HN 0.230 nan 8.310 nan 0.000 0.489 9 V N 5.498 125.544 119.914 0.221 0.000 2.588 9 V HA 0.543 4.663 4.120 0.001 0.000 0.304 9 V C -0.610 175.651 176.094 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 4.847 124.947 119.914 0.309 0.000 2.378 10 V HA 0.402 4.522 4.120 0.001 0.000 0.288 10 V C -1.278 175.011 176.094 0.325 0.000 1.016 10 V CA -0.647 61.810 62.300 0.262 0.000 0.840 10 V CB 1.633 33.455 31.823 -0.002 0.000 0.994 10 V HN 0.771 nan 8.190 nan 0.000 0.431 11 Y N 6.144 126.576 120.300 0.220 0.000 2.369 11 Y HA 0.607 5.157 4.550 0.001 0.000 0.337 11 Y C -0.309 175.680 175.900 0.149 0.000 0.961 11 Y CA -0.818 57.340 58.100 0.098 0.000 1.186 11 Y CB 1.113 39.545 38.460 -0.046 0.000 1.139 11 Y HN 0.487 nan 8.280 nan 0.000 0.494 12 L N 6.015 127.403 121.223 0.275 0.000 2.307 12 L HA 0.407 4.747 4.340 0.001 0.000 0.282 12 L C -0.317 176.711 176.870 0.263 0.000 1.051 12 L CA -0.595 54.429 54.840 0.307 0.000 0.804 12 L CB 1.007 43.161 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 0.001 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 1.589 31.393 29.762 0.069 0.000 1.414 13 H HN 0.656 nan 8.280 nan 0.000 0.480 14 N N 1.239 120.024 118.700 0.143 0.000 2.929 14 N HA 0.213 4.953 4.740 0.001 0.000 0.301 14 N C 0.124 175.690 175.510 0.093 0.000 1.344 14 N CA -0.523 52.591 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 1.222 124.082 122.820 0.066 0.000 2.807 15 A HA 0.337 4.658 4.320 0.001 0.000 0.307 15 A C -0.446 177.157 177.584 0.032 0.000 1.532 15 A CA -0.008 52.056 52.037 0.046 0.000 1.215 15 A CB -0.885 18.128 19.000 0.023 0.000 1.127 15 A HN 0.558 nan 8.150 nan 0.000 0.543 16 E N 0.024 120.253 120.200 0.048 0.000 2.445 16 E HA 0.513 4.864 4.350 0.001 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 0.723 30.456 29.700 0.056 0.000 1.362 16 E HN 0.519 nan 8.360 nan 0.000 0.453 17 C N -1.554 117.778 119.300 0.054 0.000 3.230 17 C HA 0.414 4.874 4.460 0.001 0.000 0.300 17 C C 0.719 175.749 174.990 0.067 0.000 1.292 17 C CA 0.564 59.613 59.018 0.051 0.000 1.707 17 C CB -0.959 26.808 27.740 0.044 0.000 2.181 17 C HN 0.829 nan 8.230 nan 0.000 0.655 18 T N 0.141 114.746 114.554 0.085 0.000 5.658 18 T HA -0.147 4.203 4.350 0.001 0.000 0.271 18 T C 1.048 175.791 174.700 0.073 0.000 2.170 18 T CA 1.247 63.411 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 0.906 nan 8.240 nan 0.000 1.134 19 G N -0.731 108.104 108.800 0.059 0.000 2.572 19 G HA2 0.001 3.961 3.960 0.001 0.000 0.216 19 G HA3 0.001 3.961 3.960 0.001 0.000 0.216 19 G C 1.629 176.554 174.900 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 0.621 119.941 119.300 0.034 0.000 2.486 20 C HA 0.039 4.499 4.460 0.001 0.000 0.279 20 C C 3.300 178.291 174.990 0.001 0.000 1.302 20 C CA 1.249 60.269 59.018 0.003 0.000 1.720 20 C CB -0.554 27.169 27.740 -0.028 0.000 2.030 20 C HN 0.441 nan 8.230 nan 0.000 0.490 21 S N 0.797 116.515 115.700 0.030 0.000 2.355 21 S HA -0.144 4.327 4.470 0.001 0.000 0.222 21 S C 1.721 176.340 174.600 0.031 0.000 1.031 21 S CA 1.045 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 1.714 121.936 120.200 0.036 0.000 2.160 22 E HA -0.130 4.220 4.350 0.001 0.000 0.195 22 E C 2.454 179.075 176.600 0.036 0.000 0.991 22 E CA 1.280 57.697 56.400 0.028 0.000 0.810 22 E CB -0.447 29.270 29.700 0.029 0.000 0.742 22 E HN 0.647 nan 8.360 nan 0.000 0.466 23 S N 0.531 116.256 115.700 0.041 0.000 2.399 23 S HA -0.117 4.353 4.470 0.001 0.000 0.231 23 S C 2.226 176.863 174.600 0.062 0.000 1.022 23 S CA 1.245 59.481 58.200 0.061 0.000 0.983 23 S CB -0.450 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 1.606 121.550 119.914 0.049 0.000 2.295 24 V HA -0.085 4.035 4.120 0.001 0.000 0.246 24 V C 2.486 178.630 176.094 0.083 0.000 1.049 24 V CA 1.452 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 0.149 121.401 121.223 0.048 0.000 2.349 25 L HA -0.091 4.250 4.340 0.001 0.000 0.220 25 L C 2.337 179.238 176.870 0.053 0.000 1.130 25 L CA 1.599 56.462 54.840 0.039 0.000 0.791 25 L CB -0.958 41.110 42.059 0.015 0.000 0.918 25 L HN 0.291 nan 8.230 nan 0.000 0.444 26 R N -1.562 118.968 120.500 0.050 0.000 2.276 26 R HA 0.109 4.449 4.340 0.001 0.000 0.196 26 R C 0.904 177.203 176.300 -0.000 0.000 0.961 26 R CA 0.033 56.158 56.100 0.043 0.000 1.024 26 R CB -0.982 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 0.976 115.526 114.554 -0.008 0.000 2.939 27 T HA 0.077 4.428 4.350 0.001 0.000 0.312 27 T C -0.224 174.323 174.700 -0.256 0.000 1.064 27 T CA 0.331 62.384 62.100 -0.078 0.000 1.136 27 T CB 0.377 69.243 68.868 -0.004 0.000 1.035 27 T HN -0.151 nan 8.240 nan 0.000 0.538 28 V N 5.071 124.747 119.914 -0.396 0.000 2.760 28 V HA 0.314 4.434 4.120 0.001 0.000 0.309 28 V C -0.915 174.838 176.094 -0.569 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 1.079 nan 8.190 nan 0.000 0.424 29 D N 3.403 123.436 120.400 -0.612 0.000 3.003 29 D HA -0.116 4.524 4.640 0.001 0.000 0.223 29 D C -2.060 174.173 176.300 -0.112 0.000 1.204 29 D CA 0.498 54.396 54.000 -0.169 0.000 0.828 29 D CB -0.636 40.106 40.800 -0.096 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 -0.178 177.066 177.300 -0.092 0.000 1.258 30 P CA -0.521 62.566 63.100 -0.021 0.000 0.824 30 P CB 0.757 32.479 31.700 0.037 0.000 1.038 31 Y N -0.222 120.090 120.300 0.021 0.000 2.299 31 Y HA 0.003 4.554 4.550 0.001 0.000 0.335 31 Y C 2.140 178.057 175.900 0.029 0.000 1.287 31 Y CA -0.005 58.109 58.100 0.022 0.000 1.424 31 Y CB 0.324 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 1.818 121.835 119.914 0.172 0.000 2.594 32 V HA -0.255 3.865 4.120 0.001 0.000 0.253 32 V C 1.553 177.704 176.094 0.095 0.000 1.069 32 V CA 2.486 64.852 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 -0.523 119.940 120.400 0.105 0.000 2.097 33 D HA -0.258 4.382 4.640 0.001 0.000 0.197 33 D C 1.728 178.070 176.300 0.071 0.000 0.984 33 D CA 1.655 55.696 54.000 0.068 0.000 0.826 33 D CB -0.420 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 0.573 120.831 120.200 0.098 0.000 2.077 34 E HA -0.125 4.225 4.350 0.001 0.000 0.193 34 E C 2.295 178.939 176.600 0.072 0.000 0.989 34 E CA 0.363 56.814 56.400 0.085 0.000 0.800 34 E CB -0.162 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 4.153 4.340 0.001 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 41.717 42.059 0.088 0.000 0.888 35 L HN 0.038 nan 8.230 nan 0.000 0.432 36 I N -0.833 119.781 120.570 0.074 0.000 2.361 36 I HA -0.243 3.927 4.170 0.001 0.000 0.251 36 I C 2.061 178.210 176.117 0.053 0.000 1.133 36 I CA 1.451 62.790 61.300 0.065 0.000 1.413 36 I CB -0.362 37.667 38.000 0.049 0.000 1.073 36 I HN 0.250 nan 8.210 nan 0.000 0.424 37 L N -1.137 120.115 121.223 0.048 0.000 2.638 37 L HA 0.162 4.503 4.340 0.001 0.000 0.232 37 L C 0.914 177.807 176.870 0.039 0.000 1.099 37 L CA 0.221 55.085 54.840 0.039 0.000 0.883 37 L CB 0.107 42.184 42.059 0.032 0.000 1.136 37 L HN 0.122 nan 8.230 nan 0.000 0.492 38 D N -1.574 118.852 120.400 0.043 0.000 2.348 38 D HA 0.076 4.716 4.640 0.001 0.000 0.283 38 D C 1.846 178.170 176.300 0.039 0.000 1.096 38 D CA 0.541 54.563 54.000 0.038 0.000 0.863 38 D CB 0.837 41.659 40.800 0.037 0.000 1.465 38 D HN -0.025 nan 8.370 nan 0.000 0.515 39 V N 1.604 121.544 119.914 0.045 0.000 2.672 39 V HA 0.230 4.350 4.120 0.001 0.000 0.242 39 V C 1.276 177.397 176.094 0.046 0.000 1.059 39 V CA 0.533 62.857 62.300 0.040 0.000 1.081 39 V CB 0.223 32.068 31.823 0.037 0.000 0.752 39 V HN 0.146 nan 8.190 nan 0.000 0.472 40 I N -3.357 117.250 120.570 0.060 0.000 3.343 40 I HA 0.718 4.889 4.170 0.001 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 2.302 118.059 115.700 0.095 0.000 2.566 41 S HA 0.478 4.948 4.470 0.001 0.000 0.324 41 S C -0.441 174.234 174.600 0.126 0.000 1.081 41 S CA -0.556 57.701 58.200 0.095 0.000 1.105 41 S CB 0.627 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 5.186 124.863 119.600 0.127 0.000 2.557 42 M HA 0.306 4.786 4.480 0.001 0.000 0.328 42 M C 0.179 176.569 176.300 0.149 0.000 1.423 42 M CA -0.069 55.331 55.300 0.166 0.000 1.418 42 M CB -0.274 32.416 32.600 0.149 0.000 1.381 42 M HN 0.496 nan 8.290 nan 0.000 0.467 43 D N 2.639 123.138 120.400 0.164 0.000 2.194 43 D HA -0.070 4.570 4.640 0.001 0.000 0.204 43 D C -0.622 175.806 176.300 0.215 0.000 0.964 43 D CA 1.290 55.379 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 0.234 120.596 120.300 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 1.104 39.596 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 0.001 0.000 0.330 45 H C 0.194 175.214 175.328 -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 0.001 0.000 0.199 46 E C 1.080 177.528 176.600 -0.254 0.000 1.004 46 E CA 2.266 58.406 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 0.565 nan 8.360 nan 0.000 0.468 47 T N 0.069 114.536 114.554 -0.146 0.000 2.985 47 T HA -0.040 4.310 4.350 0.001 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 0.200 69.044 68.868 -0.040 0.000 0.890 47 T HN 0.001 nan 8.240 nan 0.000 0.480 48 L N -0.258 120.837 121.223 -0.213 0.000 2.858 48 L HA 0.481 4.821 4.340 0.001 0.000 0.251 48 L C 0.465 177.254 176.870 -0.134 0.000 1.149 48 L CA 0.107 54.825 54.840 -0.204 0.000 0.955 48 L CB -0.549 41.315 42.059 -0.327 0.000 1.289 48 L HN 0.296 nan 8.230 nan 0.000 0.542 49 M N -0.726 118.799 119.600 -0.124 0.000 2.245 49 M HA 0.080 4.560 4.480 0.001 0.000 0.344 49 M C 1.585 177.849 176.300 -0.060 0.000 1.170 49 M CA 0.198 55.445 55.300 -0.087 0.000 1.135 49 M CB 1.266 33.803 32.600 -0.106 0.000 1.574 49 M HN 0.173 nan 8.290 nan 0.000 0.452 50 A N 3.653 126.451 122.820 -0.036 0.000 1.854 50 A HA 0.140 4.460 4.320 0.001 0.000 0.214 50 A C 1.178 178.752 177.584 -0.016 0.000 1.192 50 A CA 1.389 53.411 52.037 -0.024 0.000 0.611 50 A CB -0.897 18.095 19.000 -0.014 0.000 0.832 50 A HN 0.895 nan 8.150 nan 0.000 0.442 51 G N -1.868 106.929 108.800 -0.005 0.000 2.616 51 G HA2 0.561 4.521 3.960 0.001 0.000 0.268 51 G HA3 0.561 4.521 3.960 0.001 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 -1.738 121.081 122.820 -0.001 0.000 2.552 52 A HA 0.953 5.273 4.320 0.001 0.000 0.288 52 A C 0.784 178.356 177.584 -0.020 0.000 1.193 52 A CA 0.548 52.576 52.037 -0.016 0.000 0.713 52 A CB 0.723 19.707 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 -0.315 3.645 3.960 0.001 0.000 0.303 53 G HA3 -0.315 3.645 3.960 0.001 0.000 0.303 53 G C 0.783 175.599 174.900 -0.141 0.000 1.270 53 G CA 0.820 45.820 45.100 -0.167 0.000 0.988 53 G HN 1.274 nan 8.290 nan 0.000 0.551 54 H N 0.704 119.788 119.070 0.023 0.000 2.489 54 H HA 0.036 4.593 4.556 0.001 0.000 0.293 54 H C 2.977 178.319 175.328 0.024 0.000 1.066 54 H CA 2.045 58.103 56.048 0.016 0.000 1.305 54 H CB -0.771 28.991 29.762 -0.001 0.000 1.386 54 H HN 0.719 nan 8.280 nan 0.000 0.551 55 A N 1.210 124.100 122.820 0.116 0.000 1.933 55 A HA -0.137 4.184 4.320 0.001 0.000 0.218 55 A C 2.780 180.422 177.584 0.097 0.000 1.175 55 A CA 1.993 54.083 52.037 0.088 0.000 0.628 55 A CB -0.858 18.178 19.000 0.061 0.000 0.814 55 A HN 0.347 nan 8.150 nan 0.000 0.444 56 V N -2.841 117.141 119.914 0.113 0.000 2.488 56 V HA -0.081 4.039 4.120 0.001 0.000 0.246 56 V C 1.893 178.120 176.094 0.222 0.000 1.046 56 V CA 1.969 64.386 62.300 0.195 0.000 1.053 56 V CB -0.761 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 0.824 121.107 120.200 0.139 0.000 2.204 57 E HA -0.137 4.213 4.350 0.001 0.000 0.194 57 E C 2.161 178.787 176.600 0.043 0.000 0.989 57 E CA 1.455 57.893 56.400 0.063 0.000 0.824 57 E CB -0.136 29.608 29.700 0.074 0.000 0.756 57 E HN 0.813 nan 8.360 nan 0.000 0.477 58 E N 0.498 120.736 120.200 0.063 0.000 2.107 58 E HA -0.045 4.306 4.350 0.001 0.000 0.191 58 E C 1.967 178.610 176.600 0.073 0.000 0.982 58 E CA 0.849 57.278 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 1.013 123.879 122.820 0.076 0.000 1.873 59 A HA -0.161 4.160 4.320 0.001 0.000 0.215 59 A C 2.148 179.740 177.584 0.014 0.000 1.186 59 A CA 1.052 53.135 52.037 0.077 0.000 0.616 59 A CB -0.584 18.507 19.000 0.151 0.000 0.823 59 A HN 0.260 nan 8.150 nan 0.000 0.442 60 L N -0.738 120.438 121.223 -0.079 0.000 2.017 60 L HA -0.186 4.154 4.340 0.001 0.000 0.208 60 L C 2.353 179.102 176.870 -0.201 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 0.622 nan 8.230 nan 0.000 0.432 61 H N -0.745 118.215 119.070 -0.183 0.000 2.353 61 H HA -0.162 4.394 4.556 0.001 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 -0.150 120.048 120.200 -0.003 0.000 2.170 62 E HA 0.010 4.360 4.350 0.001 0.000 0.191 62 E C 2.422 178.955 176.600 -0.110 0.000 0.981 62 E CA 0.742 57.117 56.400 -0.040 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 2.196 124.929 122.820 -0.144 0.000 1.933 63 A HA -0.131 4.189 4.320 0.001 0.000 0.218 63 A C 2.257 179.601 177.584 -0.399 0.000 1.175 63 A CA 1.261 53.172 52.037 -0.210 0.000 0.628 63 A CB -0.871 18.011 19.000 -0.197 0.000 0.814 63 A HN 0.391 nan 8.150 nan 0.000 0.444 64 I N -3.287 116.983 120.570 -0.500 0.000 3.176 64 I HA -0.059 4.111 4.170 0.001 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 1.788 122.108 120.400 -0.132 0.000 2.366 65 K HA 0.166 4.487 4.320 0.001 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 0.556 109.410 108.800 0.089 0.000 2.736 66 G HA2 0.074 4.034 3.960 0.001 0.000 0.229 66 G HA3 0.074 4.034 3.960 0.001 0.000 0.229 66 G C -1.248 173.825 174.900 0.288 0.000 1.380 66 G CA -0.490 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 2.396 67 D HA 0.518 5.158 4.640 0.001 0.000 0.225 67 D C -0.621 175.823 176.300 0.240 0.000 1.121 67 D CA 0.007 54.096 54.000 0.148 0.000 0.853 67 D CB 0.381 41.221 40.800 0.067 0.000 1.043 67 D HN 0.280 nan 8.370 nan 0.000 0.500 68 F N 0.942 120.896 119.950 0.008 0.000 2.685 68 F HA 0.700 5.228 4.527 0.001 0.000 0.315 68 F C -1.625 174.185 175.800 0.017 0.000 1.126 68 F CA -1.283 56.729 58.000 0.020 0.000 0.950 68 F CB 0.614 39.632 39.000 0.029 0.000 1.360 68 F HN -0.053 nan 8.300 nan 0.000 0.469 69 V N 1.671 121.633 119.914 0.081 0.000 2.472 69 V HA 0.414 4.535 4.120 0.001 0.000 0.290 69 V C -0.541 175.674 176.094 0.202 0.000 1.037 69 V CA -0.750 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 6.133 125.485 119.300 0.086 0.000 2.303 70 C HA 0.749 5.210 4.460 0.001 0.000 0.326 70 C C -0.171 174.853 174.990 0.057 0.000 1.285 70 C CA -0.286 58.842 59.018 0.182 0.000 1.675 70 C CB 0.254 28.094 27.740 0.168 0.000 2.289 70 C HN 0.697 nan 8.230 nan 0.000 0.512 71 V N 8.325 128.238 119.914 -0.002 0.000 2.357 71 V HA 0.448 4.569 4.120 0.001 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 4.386 124.794 120.570 -0.269 0.000 2.355 72 I HA 0.449 4.619 4.170 0.001 0.000 0.288 72 I C 0.069 176.030 176.117 -0.261 0.000 0.999 72 I CA -0.287 60.888 61.300 -0.209 0.000 1.163 72 I CB 1.693 39.638 38.000 -0.092 0.000 1.316 72 I HN 0.674 nan 8.210 nan 0.000 0.454 73 E N 5.764 125.805 120.200 -0.265 0.000 2.179 73 E HA 0.648 4.998 4.350 0.001 0.000 0.275 73 E C -0.140 176.407 176.600 -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 1.820 110.592 108.800 -0.047 0.000 2.662 74 G HA2 0.055 4.016 3.960 0.001 0.000 0.686 74 G HA3 0.055 4.016 3.960 0.001 0.000 0.686 74 G C -0.019 174.882 174.900 0.002 0.000 1.271 74 G CA -0.631 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 -1.148 107.661 108.800 0.014 0.000 2.528 75 G HA2 0.682 4.642 3.960 0.001 0.000 0.289 75 G HA3 0.682 4.642 3.960 0.001 0.000 0.289 75 G C 0.069 174.990 174.900 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 1.525 122.126 120.570 0.051 0.000 2.330 76 I HA 0.239 4.409 4.170 0.001 0.000 0.289 76 I C -2.275 173.889 176.117 0.078 0.000 1.001 76 I CA -2.019 59.336 61.300 0.091 0.000 1.193 76 I CB 2.371 40.460 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 -0.038 63.096 63.100 0.058 0.000 0.772 77 P CB 0.750 32.518 31.700 0.114 0.000 0.871 78 M N 1.222 120.834 119.600 0.020 0.000 2.268 78 M HA 0.203 4.683 4.480 0.001 0.000 0.355 78 M C 0.887 177.176 176.300 -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 33.569 32.600 -0.074 0.000 1.773 78 M HN 0.393 nan 8.290 nan 0.000 0.613 79 G N 0.055 108.880 108.800 0.042 0.000 2.476 79 G HA2 0.214 4.175 3.960 0.001 0.000 0.269 79 G HA3 0.214 4.175 3.960 0.001 0.000 0.269 79 G C 0.216 175.196 174.900 0.132 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 -0.470 119.974 120.400 0.074 0.000 2.882 80 D HA -0.181 4.459 4.640 0.001 0.000 0.229 80 D C 1.532 177.803 176.300 -0.047 0.000 1.167 80 D CA 2.633 56.658 54.000 0.040 0.000 0.759 80 D CB -1.183 39.690 40.800 0.122 0.000 1.088 80 D HN 1.738 nan 8.370 nan 0.000 0.425 81 G N -1.990 106.771 108.800 -0.065 0.000 2.201 81 G HA2 0.043 4.004 3.960 0.001 0.000 0.212 81 G HA3 0.043 4.004 3.960 0.001 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 -0.659 108.042 108.800 -0.165 0.000 2.137 82 G HA2 -0.137 3.823 3.960 0.001 0.000 0.237 82 G HA3 -0.137 3.823 3.960 0.001 0.000 0.237 82 G C 0.777 175.633 174.900 -0.074 0.000 1.002 82 G CA 1.255 46.332 45.100 -0.038 0.000 0.702 82 G HN 2.140 nan 8.290 nan 0.000 0.515 83 Y N -2.763 117.475 120.300 -0.103 0.000 2.583 83 Y HA 0.364 4.914 4.550 0.001 0.000 0.293 83 Y C 2.042 177.862 175.900 -0.134 0.000 1.157 83 Y CA -0.543 57.468 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 1.882 123.181 121.300 -0.001 0.000 2.392 84 W HA 0.167 4.828 4.660 0.001 0.000 0.279 84 W C 1.179 177.736 176.519 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 0.663 109.629 108.800 0.277 0.000 2.730 85 G HA2 0.590 4.550 3.960 0.001 0.000 0.291 85 G HA3 0.590 4.550 3.960 0.001 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 1.235 121.710 120.400 0.125 0.000 2.422 86 K HA 0.659 4.979 4.320 0.001 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 3.392 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 1.526 121.487 119.914 0.078 0.000 2.482 87 V HA 0.387 4.508 4.120 0.001 0.000 0.295 87 V C 0.775 176.901 176.094 0.054 0.000 1.026 87 V CA -0.027 62.315 62.300 0.070 0.000 0.856 87 V CB 1.089 32.967 31.823 0.092 0.000 1.001 87 V HN 1.119 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 3.934 3.960 0.001 0.000 0.264 88 G HA3 -0.027 3.934 3.960 0.001 0.000 0.264 88 G C 1.197 176.118 174.900 0.035 0.000 0.975 88 G CA 0.793 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 -0.201 3.760 3.960 0.001 0.000 0.226 89 G HA3 -0.201 3.760 3.960 0.001 0.000 0.226 89 G C 0.312 175.242 174.900 0.050 0.000 0.992 89 G CA 0.710 45.834 45.100 0.040 0.000 0.632 89 G HN 0.968 nan 8.290 nan 0.000 0.511 90 R N 0.948 121.482 120.500 0.056 0.000 2.297 90 R HA 0.381 4.721 4.340 0.001 0.000 0.308 90 R C -0.271 176.078 176.300 0.081 0.000 1.029 90 R CA -0.821 55.317 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 0.181 nan 8.270 nan 0.000 0.461 91 N N 2.806 121.566 118.700 0.099 0.000 2.454 91 N HA -0.050 4.690 4.740 0.001 0.000 0.254 91 N C 1.186 176.770 175.510 0.122 0.000 1.228 91 N CA 0.351 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 0.837 120.515 119.600 0.130 0.000 2.106 92 M HA -0.252 4.228 4.480 0.001 0.000 0.259 92 M C 1.644 178.008 176.300 0.106 0.000 1.068 92 M CA 1.717 57.086 55.300 0.113 0.000 1.100 92 M CB -0.365 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 1.324 121.654 120.300 0.051 0.000 2.224 93 Y HA -0.272 4.279 4.550 0.001 0.000 0.289 93 Y C 1.942 177.866 175.900 0.040 0.000 1.146 93 Y CA 1.717 59.842 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 0.324 120.753 120.400 0.048 0.000 2.097 94 D HA -0.188 4.453 4.640 0.001 0.000 0.195 94 D C 2.243 178.491 176.300 -0.087 0.000 0.989 94 D CA 2.039 56.028 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 0.784 121.331 120.570 -0.038 0.000 2.163 95 I HA -0.308 3.862 4.170 0.001 0.000 0.243 95 I C 2.708 178.777 176.117 -0.079 0.000 1.085 95 I CA 0.889 62.166 61.300 -0.040 0.000 1.347 95 I CB -0.472 37.528 38.000 -0.000 0.000 1.044 95 I HN 0.046 nan 8.210 nan 0.000 0.408 96 C N 0.811 120.042 119.300 -0.116 0.000 2.429 96 C HA -0.095 4.365 4.460 0.001 0.000 0.277 96 C C 3.222 178.092 174.990 -0.200 0.000 1.262 96 C CA 0.817 59.755 59.018 -0.132 0.000 1.733 96 C CB -1.316 26.342 27.740 -0.137 0.000 2.010 96 C HN 0.614 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 4.093 4.320 0.001 0.000 0.219 97 A C 2.122 179.617 177.584 -0.149 0.000 1.169 97 A CA 1.983 53.808 52.037 -0.353 0.000 0.635 97 A CB -0.575 18.094 19.000 -0.553 0.000 0.810 97 A HN 0.784 nan 8.150 nan 0.000 0.446 98 E N -0.377 119.757 120.200 -0.110 0.000 2.051 98 E HA -0.079 4.272 4.350 0.001 0.000 0.189 98 E C 1.766 178.357 176.600 -0.015 0.000 0.979 98 E CA 1.321 57.692 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 0.261 nan 8.360 nan 0.000 0.451 99 V N 1.617 121.526 119.914 -0.009 0.000 2.302 99 V HA -0.144 3.976 4.120 0.001 0.000 0.243 99 V C 2.607 178.782 176.094 0.136 0.000 1.036 99 V CA 1.643 63.985 62.300 0.069 0.000 1.020 99 V CB -0.838 31.007 31.823 0.037 0.000 0.657 99 V HN 0.478 nan 8.190 nan 0.000 0.453 100 A N 1.076 123.928 122.820 0.054 0.000 1.884 100 A HA -0.188 4.132 4.320 0.001 0.000 0.219 100 A C 0.565 178.144 177.584 -0.009 0.000 1.197 100 A CA 2.532 54.584 52.037 0.025 0.000 0.637 100 A CB -2.150 16.839 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 1.324 64.408 63.100 -0.027 0.000 0.790 101 P CB -0.065 31.623 31.700 -0.019 0.000 0.780 102 K N -0.890 119.518 120.400 0.012 0.000 2.426 102 K HA 0.242 4.562 4.320 0.001 0.000 0.193 102 K C 0.994 177.462 176.600 -0.220 0.000 1.028 102 K CA -0.150 56.145 56.287 0.015 0.000 1.047 102 K CB 0.002 32.615 32.500 0.190 0.000 0.821 102 K HN 0.079 nan 8.250 nan 0.000 0.513 103 A N 1.360 123.902 122.820 -0.462 0.000 2.332 103 A HA 0.116 4.436 4.320 0.001 0.000 0.258 103 A C 0.794 178.052 177.584 -0.544 0.000 1.087 103 A CA -0.273 51.156 52.037 -1.014 0.000 0.802 103 A CB 0.478 19.086 19.000 -0.653 0.000 1.042 103 A HN -0.020 nan 8.150 nan 0.000 0.489 104 K N -0.056 120.044 120.400 -0.500 0.000 2.296 104 K HA 0.198 4.518 4.320 0.001 0.000 0.200 104 K C 0.492 176.988 176.600 -0.174 0.000 1.048 104 K CA 1.325 57.461 56.287 -0.253 0.000 0.966 104 K CB -0.233 32.156 32.500 -0.185 0.000 0.754 104 K HN 0.842 nan 8.250 nan 0.000 0.466 105 A N 0.193 122.904 122.820 -0.181 0.000 2.589 105 A HA 0.547 4.867 4.320 0.001 0.000 0.296 105 A C -1.313 176.210 177.584 -0.101 0.000 1.062 105 A CA -0.690 51.282 52.037 -0.107 0.000 0.686 105 A CB 1.645 20.604 19.000 -0.067 0.000 1.282 105 A HN -0.133 nan 8.150 nan 0.000 0.404 106 V N 2.075 121.952 119.914 -0.061 0.000 2.540 106 V HA 0.552 4.673 4.120 0.001 0.000 0.302 106 V C -0.535 175.550 176.094 -0.014 0.000 1.035 106 V CA -0.284 61.993 62.300 -0.038 0.000 0.873 106 V CB 1.653 33.452 31.823 -0.039 0.000 0.992 106 V HN 0.718 nan 8.190 nan 0.000 0.428 107 I N 3.600 124.171 120.570 0.002 0.000 2.382 107 I HA 0.608 4.778 4.170 0.001 0.000 0.286 107 I C 0.345 176.458 176.117 -0.005 0.000 1.002 107 I CA -0.602 60.719 61.300 0.035 0.000 1.135 107 I CB 1.831 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 4.816 4.320 0.001 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 0.267 19.197 19.000 -0.116 0.000 1.144 108 A HN 0.740 nan 8.150 nan 0.000 0.540 109 I N 3.246 123.743 120.570 -0.122 0.000 2.321 109 I HA 0.580 4.750 4.170 0.001 0.000 0.291 109 I C 0.515 176.573 176.117 -0.098 0.000 0.998 109 I CA 0.586 61.810 61.300 -0.126 0.000 1.227 109 I CB 0.783 38.587 38.000 -0.327 0.000 1.368 109 I HN 1.096 nan 8.210 nan 0.000 0.466 110 G N 3.977 112.753 108.800 -0.040 0.000 2.719 110 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 110 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 110 G C 0.223 175.128 174.900 0.008 0.000 1.201 110 G CA -0.228 44.880 45.100 0.014 0.000 0.768 110 G HN 0.645 nan 8.290 nan 0.000 0.629 111 T N 0.622 115.243 114.554 0.111 0.000 2.897 111 T HA -0.193 4.158 4.350 0.001 0.000 0.271 111 T C 2.540 177.333 174.700 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 0.001 0.000 0.278 112 C C 3.190 178.185 174.990 0.009 0.000 1.274 112 C CA 0.269 59.343 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 1.203 123.999 122.820 -0.041 0.000 1.930 113 A HA -0.151 4.169 4.320 0.001 0.000 0.217 113 A C 2.284 179.778 177.584 -0.149 0.000 1.175 113 A CA 2.499 54.488 52.037 -0.080 0.000 0.627 113 A CB -1.125 17.814 19.000 -0.102 0.000 0.815 113 A HN 0.684 nan 8.150 nan 0.000 0.443 114 T N -3.321 111.064 114.554 -0.282 0.000 2.701 114 T HA -0.121 4.229 4.350 0.001 0.000 0.263 114 T C 1.503 175.775 174.700 -0.713 0.000 1.040 114 T CA 1.662 63.391 62.100 -0.618 0.000 1.147 114 T CB -0.456 67.866 68.868 -0.909 0.000 0.865 114 T HN 0.480 nan 8.240 nan 0.000 0.426 115 Y N 0.341 120.683 120.300 0.069 0.000 2.432 115 Y HA 0.630 5.180 4.550 0.001 0.000 0.252 115 Y C 2.026 177.973 175.900 0.079 0.000 1.097 115 Y CA -0.621 57.526 58.100 0.078 0.000 1.250 115 Y CB 0.662 39.184 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 4.139 3.960 0.001 0.000 0.196 116 G HA3 0.178 4.139 3.960 0.001 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 0.001 0.000 0.252 117 G HA3 0.002 3.962 3.960 0.001 0.000 0.252 117 G C 1.294 176.136 174.900 -0.096 0.000 1.294 117 G CA 1.552 46.795 45.100 0.238 0.000 0.912 117 G HN 1.618 nan 8.290 nan 0.000 0.574 118 V N 1.560 121.240 119.914 -0.391 0.000 2.250 118 V HA -0.254 3.867 4.120 0.001 0.000 0.250 118 V C 3.063 178.802 176.094 -0.593 0.000 1.060 118 V CA 3.534 65.196 62.300 -1.064 0.000 1.030 118 V CB -0.571 30.680 31.823 -0.954 0.000 0.643 118 V HN 0.941 nan 8.190 nan 0.000 0.445 119 Q N 0.170 119.774 119.800 -0.326 0.000 2.437 119 Q HA -0.018 4.322 4.340 0.001 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 28.065 28.738 -0.181 0.000 0.967 119 Q HN 0.671 nan 8.270 nan 0.000 0.486 120 A N 0.669 123.380 122.820 -0.182 0.000 2.238 120 A HA 0.520 4.840 4.320 0.001 0.000 0.210 120 A C 1.201 178.718 177.584 -0.111 0.000 1.179 120 A CA 0.292 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 0.001 0.000 0.239 121 A C 0.317 177.835 177.584 -0.110 0.000 1.080 121 A CA -0.210 51.755 52.037 -0.120 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 1.393 121.750 120.400 -0.071 0.000 2.489 122 K HA 0.155 4.475 4.320 0.001 0.000 0.278 122 K C -1.647 174.903 176.600 -0.082 0.000 1.000 122 K CA -0.448 55.798 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 -0.051 63.000 63.100 -0.081 0.000 0.961 123 P CB -0.137 31.522 31.700 -0.068 0.000 1.493 124 N N 1.408 120.025 118.700 -0.138 0.000 2.642 124 N HA -0.126 4.614 4.740 0.001 0.000 0.269 124 N C -1.486 173.880 175.510 -0.241 0.000 1.073 124 N CA -0.388 52.555 53.050 -0.179 0.000 0.748 124 N CB -0.074 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 1.349 178.218 177.300 -0.718 0.000 1.154 125 P CA 2.051 64.913 63.100 -0.396 0.000 0.865 125 P CB -0.128 31.344 31.700 -0.380 0.000 0.789 126 T N -5.690 108.336 114.554 -0.879 0.000 3.107 126 T HA 0.355 4.706 4.350 0.001 0.000 0.249 126 T C 1.366 175.703 174.700 -0.605 0.000 1.096 126 T CA 0.375 61.697 62.100 -1.296 0.000 1.012 126 T CB -0.978 67.282 68.868 -1.013 0.000 0.977 126 T HN 0.279 nan 8.240 nan 0.000 0.527 127 G N 1.526 110.122 108.800 -0.341 0.000 2.221 127 G HA2 -0.251 3.710 3.960 0.001 0.000 0.265 127 G HA3 -0.251 3.710 3.960 0.001 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 -0.165 114.308 114.554 -0.136 0.000 2.926 128 T HA 0.516 4.866 4.350 0.001 0.000 0.307 128 T C 0.733 175.415 174.700 -0.029 0.000 1.059 128 T CA 0.594 62.652 62.100 -0.070 0.000 1.122 128 T CB 1.895 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 0.027 119.945 119.914 0.008 0.000 3.181 129 V HA 0.992 5.112 4.120 0.001 0.000 0.308 129 V C 0.204 176.325 176.094 0.045 0.000 1.214 129 V CA -0.991 61.329 62.300 0.033 0.000 1.053 129 V CB 1.580 33.424 31.823 0.034 0.000 1.069 129 V HN 0.926 nan 8.190 nan 0.000 0.441 130 G N 0.039 108.873 108.800 0.057 0.000 2.580 130 G HA2 0.460 4.421 3.960 0.001 0.000 0.278 130 G HA3 0.460 4.421 3.960 0.001 0.000 0.278 130 G C 0.740 175.658 174.900 0.030 0.000 1.212 130 G CA 0.072 45.188 45.100 0.026 0.000 0.939 130 G HN 1.089 nan 8.290 nan 0.000 0.513 131 V N 0.873 120.786 119.914 -0.001 0.000 2.214 131 V HA -0.231 3.889 4.120 0.001 0.000 0.245 131 V C 2.752 178.860 176.094 0.023 0.000 1.047 131 V CA 2.101 64.404 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 0.001 0.000 0.185 132 N C 1.863 177.403 175.510 0.050 0.000 1.014 132 N CA 1.666 54.734 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 0.373 120.609 120.200 0.060 0.000 2.112 133 E HA 0.023 4.373 4.350 0.001 0.000 0.190 133 E C 1.764 178.407 176.600 0.072 0.000 0.979 133 E CA 0.869 57.307 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 0.645 123.522 122.820 0.095 0.000 1.898 134 A HA 0.042 4.362 4.320 0.001 0.000 0.214 134 A C 1.934 179.650 177.584 0.221 0.000 1.183 134 A CA 0.807 52.942 52.037 0.164 0.000 0.622 134 A CB -0.191 18.937 19.000 0.213 0.000 0.824 134 A HN 0.314 nan 8.150 nan 0.000 0.444 135 L N -0.873 120.436 121.223 0.143 0.000 2.693 135 L HA 0.208 4.549 4.340 0.001 0.000 0.235 135 L C 2.300 179.208 176.870 0.062 0.000 1.127 135 L CA 0.328 55.228 54.840 0.100 0.000 0.914 135 L CB -0.255 41.824 42.059 0.033 0.000 1.193 135 L HN 0.413 nan 8.230 nan 0.000 0.502 136 G N 1.849 110.683 108.800 0.057 0.000 2.469 136 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 136 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 136 G C 1.594 176.517 174.900 0.038 0.000 1.150 136 G CA 0.907 46.031 45.100 0.039 0.000 0.763 136 G HN 0.513 nan 8.290 nan 0.000 0.561 137 K N 0.546 120.976 120.400 0.051 0.000 2.504 137 K HA 0.139 4.459 4.320 0.001 0.000 0.195 137 K C 1.540 178.167 176.600 0.046 0.000 1.036 137 K CA 0.570 56.885 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 0.204 121.454 121.223 0.044 0.000 2.728 138 L HA 0.263 4.603 4.340 0.001 0.000 0.238 138 L C 0.834 177.711 176.870 0.012 0.000 1.143 138 L CA 0.285 55.143 54.840 0.029 0.000 0.937 138 L CB 0.334 42.406 42.059 0.020 0.000 1.225 138 L HN 0.522 nan 8.230 nan 0.000 0.507 139 G N 0.472 109.280 108.800 0.013 0.000 2.157 139 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 139 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 139 G C 0.223 175.121 174.900 -0.004 0.000 0.979 139 G CA -0.003 45.098 45.100 0.003 0.000 0.650 139 G HN 0.099 nan 8.290 nan 0.000 0.529 140 V N 0.631 120.543 119.914 -0.002 0.000 2.508 140 V HA 0.428 4.549 4.120 0.001 0.000 0.281 140 V C 0.635 176.727 176.094 -0.003 0.000 1.041 140 V CA 0.342 62.636 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 4.133 124.527 120.400 -0.010 0.000 2.624 141 K HA 0.599 4.919 4.320 0.001 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 2.603 125.414 122.820 -0.015 0.000 2.351 142 A HA 0.379 4.699 4.320 0.001 0.000 0.257 142 A C 0.126 177.700 177.584 -0.017 0.000 1.087 142 A CA -0.443 51.581 52.037 -0.021 0.000 0.798 142 A CB 0.156 19.136 19.000 -0.034 0.000 1.033 142 A HN 0.668 nan 8.150 nan 0.000 0.488 143 I N 2.211 122.777 120.570 -0.007 0.000 2.416 143 I HA 0.057 4.228 4.170 0.001 0.000 0.288 143 I C -0.193 175.916 176.117 -0.015 0.000 1.051 143 I CA -0.199 61.106 61.300 0.008 0.000 1.375 143 I CB 0.527 38.551 38.000 0.040 0.000 1.407 143 I HN 0.500 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 0.001 0.000 0.249 144 N C -0.570 174.850 175.510 -0.150 0.000 1.003 144 N CA -0.333 52.635 53.050 -0.137 0.000 0.942 144 N CB 1.295 39.667 38.487 -0.193 0.000 1.115 144 N HN 0.348 nan 8.380 nan 0.000 0.505 145 I N 1.913 122.442 120.570 -0.069 0.000 2.282 145 I HA 0.296 4.466 4.170 0.001 0.000 0.290 145 I C 0.801 176.887 176.117 -0.052 0.000 1.090 145 I CA -0.861 60.455 61.300 0.027 0.000 1.231 145 I CB -0.303 37.843 38.000 0.244 0.000 1.434 145 I HN 0.252 nan 8.210 nan 0.000 0.487 146 A N 4.570 127.226 122.820 -0.272 0.000 2.304 146 A HA 0.868 5.189 4.320 0.001 0.000 0.271 146 A C 0.641 178.332 177.584 0.179 0.000 1.091 146 A CA 0.343 52.329 52.037 -0.085 0.000 0.812 146 A CB 0.771 19.726 19.000 -0.074 0.000 1.056 146 A HN 1.069 nan 8.150 nan 0.000 0.489 147 G N -2.078 106.819 108.800 0.162 0.000 2.334 147 G HA2 0.294 4.254 3.960 0.001 0.000 0.566 147 G HA3 0.294 4.254 3.960 0.001 0.000 0.566 147 G C -0.816 174.166 174.900 0.137 0.000 1.413 147 G CA -0.105 45.091 45.100 0.159 0.000 0.993 147 G HN 1.866 nan 8.290 nan 0.000 0.642 148 C N 3.331 122.686 119.300 0.092 0.000 3.495 148 C HA 0.681 5.141 4.460 0.001 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 -1.017 26.866 27.740 0.238 0.000 1.845 148 C HN 0.824 nan 8.230 nan 0.000 0.500 149 P HA 0.630 nan 4.420 nan 0.000 0.284 149 P C -2.979 174.415 177.300 0.158 0.000 1.287 149 P CA -1.436 61.723 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 0.121 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 -0.353 62.881 63.100 0.223 0.000 0.795 150 P CB 0.248 32.074 31.700 0.210 0.000 1.038 151 N N 1.490 120.258 118.700 0.114 0.000 2.483 151 N HA 0.020 4.760 4.740 0.001 0.000 0.264 151 N C -1.568 173.905 175.510 -0.060 0.000 1.197 151 N CA -1.319 51.669 53.050 -0.104 0.000 0.927 151 N CB 0.146 38.370 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 1.701 178.980 177.300 -0.036 0.000 1.151 152 P CA 1.293 64.409 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 -0.736 118.758 119.600 -0.176 0.000 2.144 153 M HA -0.240 4.240 4.480 0.001 0.000 0.260 153 M C 1.405 177.403 176.300 -0.504 0.000 1.067 153 M CA 2.033 57.160 55.300 -0.289 0.000 1.095 153 M CB -0.572 31.813 32.600 -0.359 0.000 1.365 153 M HN -0.015 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 0.001 0.000 0.179 154 N C 1.486 176.871 175.510 -0.208 0.000 1.032 154 N CA 0.951 53.471 53.050 -0.883 0.000 0.898 154 N CB -0.035 38.120 38.487 -0.552 0.000 0.971 154 N HN 0.348 nan 8.380 nan 0.000 0.441 155 F N 1.332 121.195 119.950 -0.144 0.000 2.188 155 F HA 0.065 4.593 4.527 0.000 0.000 0.289 155 F C 1.957 177.772 175.800 0.025 0.000 1.082 155 F CA 0.536 58.538 58.000 0.003 0.000 1.282 155 F CB -0.445 38.577 39.000 0.036 0.000 1.060 155 F HN -0.283 nan 8.300 nan 0.000 0.493 156 V N 0.872 120.700 119.914 -0.142 0.000 2.407 156 V HA -0.188 3.933 4.120 0.001 0.000 0.248 156 V C 2.684 178.696 176.094 -0.136 0.000 1.055 156 V CA 1.919 64.095 62.300 -0.207 0.000 1.049 156 V CB -1.669 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 -1.064 107.697 108.800 -0.066 0.000 2.484 157 G HA2 -0.157 3.803 3.960 0.001 0.000 0.218 157 G HA3 -0.157 3.803 3.960 0.001 0.000 0.218 157 G C 1.655 176.693 174.900 0.230 0.000 1.130 157 G CA 1.272 46.440 45.100 0.114 0.000 0.784 157 G HN 0.467 nan 8.290 nan 0.000 0.543 158 T N 0.176 114.826 114.554 0.160 0.000 2.937 158 T HA 0.022 4.373 4.350 0.001 0.000 0.260 158 T C 2.539 177.254 174.700 0.025 0.000 1.051 158 T CA 0.615 62.817 62.100 0.170 0.000 1.141 158 T CB 0.012 68.993 68.868 0.187 0.000 0.879 158 T HN 0.030 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 -0.157 3.964 4.120 0.001 0.000 0.245 159 V C 2.633 178.693 176.094 -0.057 0.000 1.046 159 V CA 1.563 63.753 62.300 -0.183 0.000 1.007 159 V CB -0.569 31.050 31.823 -0.340 0.000 0.638 159 V HN 0.288 nan 8.190 nan 0.000 0.445 160 V N -0.028 119.865 119.914 -0.036 0.000 2.469 160 V HA -0.320 3.800 4.120 0.001 0.000 0.251 160 V C 2.350 178.470 176.094 0.045 0.000 1.064 160 V CA 2.418 64.723 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 -0.510 118.553 119.070 -0.012 0.000 2.299 161 H HA -0.155 4.401 4.556 0.001 0.000 0.302 161 H C 2.306 177.620 175.328 -0.023 0.000 1.078 161 H CA 1.978 58.019 56.048 -0.013 0.000 1.323 161 H CB 0.075 29.831 29.762 -0.009 0.000 1.381 161 H HN 0.329 nan 8.280 nan 0.000 0.498 162 L N 0.780 122.008 121.223 0.008 0.000 2.081 162 L HA -0.181 4.159 4.340 0.001 0.000 0.212 162 L C 2.268 179.078 176.870 -0.100 0.000 1.080 162 L CA 1.152 55.957 54.840 -0.059 0.000 0.754 162 L CB -0.645 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 -1.730 119.451 121.223 -0.070 0.000 2.341 163 L HA -0.008 4.332 4.340 0.001 0.000 0.214 163 L C 2.305 179.132 176.870 -0.072 0.000 1.115 163 L CA 1.665 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 -4.619 109.873 114.554 -0.103 0.000 3.111 164 T HA 0.026 4.376 4.350 0.001 0.000 0.236 164 T C 1.717 176.324 174.700 -0.154 0.000 0.984 164 T CA 0.135 62.177 62.100 -0.097 0.000 1.195 164 T CB -0.029 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 1.015 121.238 120.400 -0.295 0.000 2.352 165 K HA 0.569 4.890 4.320 0.001 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 0.602 32.875 32.500 -0.378 0.000 0.840 165 K HN 0.655 nan 8.250 nan 0.000 0.519 166 G N 1.574 110.110 108.800 -0.440 0.000 2.362 166 G HA2 -0.170 3.790 3.960 0.001 0.000 0.517 166 G HA3 -0.170 3.790 3.960 0.001 0.000 0.517 166 G C -1.342 173.452 174.900 -0.177 0.000 1.256 166 G CA -0.651 44.309 45.100 -0.233 0.000 1.027 166 G HN 0.076 nan 8.290 nan 0.000 0.491 167 M N 2.918 122.499 119.600 -0.031 0.000 2.227 167 M HA 0.468 4.949 4.480 0.001 0.000 0.349 167 M C -1.359 175.038 176.300 0.161 0.000 1.443 167 M CA -1.148 54.189 55.300 0.062 0.000 1.110 167 M CB 0.510 33.123 32.600 0.022 0.000 1.773 167 M HN 0.516 nan 8.290 nan 0.000 0.463 168 P HA 0.062 nan 4.420 nan 0.000 0.274 168 P C -1.111 176.200 177.300 0.018 0.000 1.237 168 P CA -0.275 62.874 63.100 0.083 0.000 0.793 168 P CB 0.513 32.150 31.700 -0.106 0.000 0.977 169 E N 1.582 121.766 120.200 -0.027 0.000 2.360 169 E HA 0.184 4.534 4.350 0.001 0.000 0.269 169 E C -0.663 175.922 176.600 -0.025 0.000 1.022 169 E CA -0.276 56.110 56.400 -0.023 0.000 0.887 169 E CB 0.306 29.983 29.700 -0.038 0.000 0.990 169 E HN 0.348 nan 8.360 nan 0.000 0.426 170 L N 2.860 124.076 121.223 -0.010 0.000 2.313 170 L HA 0.350 4.691 4.340 0.001 0.000 0.268 170 L C 0.203 177.065 176.870 -0.013 0.000 1.010 170 L CA -1.166 53.672 54.840 -0.003 0.000 0.814 170 L CB 1.338 43.399 42.059 0.004 0.000 1.304 170 L HN 0.673 nan 8.230 nan 0.000 0.441 171 D N -0.568 119.822 120.400 -0.017 0.000 2.478 171 D HA 0.154 4.794 4.640 0.001 0.000 0.263 171 D C 0.287 176.564 176.300 -0.037 0.000 1.153 171 D CA -0.585 53.388 54.000 -0.046 0.000 1.038 171 D CB 0.838 41.587 40.800 -0.086 0.000 1.120 171 D HN 0.302 nan 8.370 nan 0.000 0.564 172 K N -1.355 119.015 120.400 -0.050 0.000 2.504 172 K HA -0.052 4.268 4.320 0.001 0.000 0.195 172 K C 1.069 177.662 176.600 -0.011 0.000 1.036 172 K CA 0.817 57.087 56.287 -0.028 0.000 0.984 172 K CB 0.032 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 -0.962 118.828 119.800 -0.017 0.000 2.280 173 Q HA 0.162 4.503 4.340 0.001 0.000 0.201 173 Q C 0.700 176.771 176.000 0.117 0.000 0.890 173 Q CA 0.445 56.270 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 -0.319 3.641 3.960 0.001 0.000 0.256 174 G HA3 -0.319 3.641 3.960 0.001 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 0.585 121.058 120.500 -0.046 0.000 2.428 175 R HA 0.480 4.821 4.340 0.001 0.000 0.294 175 R C -2.684 173.662 176.300 0.078 0.000 1.000 175 R CA -2.101 53.940 56.100 -0.099 0.000 0.960 175 R CB 1.003 31.060 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 0.420 32.197 31.700 0.128 0.000 0.789 177 V N 4.823 124.752 119.914 0.025 0.000 2.660 177 V HA -0.297 3.824 4.120 0.001 0.000 0.257 177 V C 2.176 178.220 176.094 -0.082 0.000 1.088 177 V CA 2.277 64.581 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 -2.473 116.966 119.600 -0.269 0.000 2.374 178 M HA -0.065 4.415 4.480 0.001 0.000 0.264 178 M C 1.750 177.788 176.300 -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 -0.768 0.000 1.402 178 M HN 0.281 nan 8.290 nan 0.000 0.444 179 F N -0.744 119.132 119.950 -0.124 0.000 2.592 179 F HA 0.325 4.853 4.527 0.001 0.000 0.280 179 F C 0.935 176.409 175.800 -0.543 0.000 1.083 179 F CA -0.250 57.528 58.000 -0.370 0.000 1.365 179 F CB -0.097 38.602 39.000 -0.502 0.000 1.100 179 F HN -0.066 nan 8.300 nan 0.000 0.633 180 F N -0.197 119.859 119.950 0.177 0.000 2.684 180 F HA 0.400 4.927 4.527 0.001 0.000 0.298 180 F C 1.911 177.804 175.800 0.156 0.000 1.120 180 F CA -0.189 57.912 58.000 0.168 0.000 1.332 180 F CB -0.332 38.758 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 -0.002 3.959 3.960 0.001 0.000 0.214 181 G HA3 -0.002 3.959 3.960 0.001 0.000 0.214 181 G C 0.458 175.511 174.900 0.255 0.000 1.138 181 G CA 0.030 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 0.392 120.734 120.200 0.236 0.000 2.336 182 E HA 0.439 4.790 4.350 0.001 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 1.016 30.726 29.700 0.017 0.000 1.261 182 E HN 0.017 nan 8.360 nan 0.000 0.436 183 T N -1.677 112.738 114.554 -0.230 0.000 2.849 183 T HA 0.130 4.480 4.350 0.001 0.000 0.284 183 T C 1.343 175.922 174.700 -0.202 0.000 1.004 183 T CA -0.637 61.214 62.100 -0.416 0.000 1.021 183 T CB 1.162 69.760 68.868 -0.450 0.000 1.013 183 T HN 0.293 nan 8.240 nan 0.000 0.527 184 V N 1.221 121.035 119.914 -0.166 0.000 2.392 184 V HA -0.158 3.962 4.120 0.001 0.000 0.249 184 V C 2.499 178.556 176.094 -0.061 0.000 1.059 184 V CA 2.387 64.612 62.300 -0.125 0.000 1.051 184 V CB -1.374 30.431 31.823 -0.030 0.000 0.658 184 V HN 1.089 nan 8.190 nan 0.000 0.455 185 H N 0.573 119.568 119.070 -0.125 0.000 2.353 185 H HA -0.155 4.402 4.556 0.001 0.000 0.300 185 H C 2.000 177.237 175.328 -0.151 0.000 1.090 185 H CA 1.964 57.933 56.048 -0.132 0.000 1.327 185 H CB -0.190 29.454 29.762 -0.197 0.000 1.383 185 H HN 0.365 nan 8.280 nan 0.000 0.508 186 D N -0.510 119.778 120.400 -0.187 0.000 2.263 186 D HA -0.110 4.530 4.640 0.001 0.000 0.208 186 D C 0.878 177.057 176.300 -0.202 0.000 0.971 186 D CA 1.152 55.028 54.000 -0.207 0.000 0.867 186 D CB -0.198 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 -1.097 117.487 118.700 -0.194 0.000 2.184 187 N HA 0.063 4.803 4.740 0.001 0.000 0.206 187 N C -0.111 175.301 175.510 -0.164 0.000 1.151 187 N CA -0.272 52.667 53.050 -0.185 0.000 0.878 187 N CB 0.950 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 2.488 121.712 119.300 -0.126 0.000 2.634 188 C HA 0.133 4.593 4.460 0.001 0.000 0.418 188 C C -0.877 174.143 174.990 0.051 0.000 1.373 188 C CA -1.399 57.659 59.018 0.066 0.000 1.756 188 C CB 0.498 28.312 27.740 0.123 0.000 2.589 188 C HN 0.362 nan 8.230 nan 0.000 0.602 189 P HA -0.036 nan 4.420 nan 0.000 0.226 189 P C 0.940 178.272 177.300 0.054 0.000 1.153 189 P CA 1.179 64.328 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 0.123 0.000 2.313 190 R HA 0.176 4.517 4.340 0.001 0.000 0.199 190 R C 1.943 178.297 176.300 0.089 0.000 0.958 190 R CA -0.118 56.077 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 -0.222 4.118 4.340 0.001 0.000 0.212 191 L C 2.391 179.261 176.870 -0.001 0.000 1.103 191 L CA 1.684 56.483 54.840 -0.069 0.000 0.769 191 L CB -0.289 41.640 42.059 -0.216 0.000 0.908 191 L HN 0.269 nan 8.230 nan 0.000 0.438 192 K N -1.370 118.969 120.400 -0.103 0.000 2.026 192 K HA -0.235 4.085 4.320 0.001 0.000 0.208 192 K C 1.931 178.428 176.600 -0.173 0.000 1.048 192 K CA 1.353 57.540 56.287 -0.166 0.000 0.929 192 K CB -0.557 31.788 32.500 -0.258 0.000 0.713 192 K HN 0.288 nan 8.250 nan 0.000 0.439 193 H N -0.135 118.888 119.070 -0.078 0.000 2.352 193 H HA -0.122 4.435 4.556 0.001 0.000 0.299 193 H C 2.003 177.138 175.328 -0.323 0.000 1.097 193 H CA 1.611 57.515 56.048 -0.241 0.000 1.311 193 H CB -0.512 29.122 29.762 -0.213 0.000 1.377 193 H HN 0.327 nan 8.280 nan 0.000 0.504 194 F N 1.745 121.564 119.950 -0.218 0.000 2.102 194 F HA -0.169 4.359 4.527 0.001 0.000 0.298 194 F C 2.442 178.160 175.800 -0.137 0.000 1.105 194 F CA 1.576 59.419 58.000 -0.262 0.000 1.239 194 F CB 0.017 39.029 39.000 0.020 0.000 0.991 194 F HN 0.018 nan 8.300 nan 0.000 0.474 195 E N 0.081 120.379 120.200 0.163 0.000 2.110 195 E HA -0.114 4.236 4.350 0.001 0.000 0.193 195 E C 2.026 178.582 176.600 -0.072 0.000 0.988 195 E CA 1.116 57.558 56.400 0.069 0.000 0.804 195 E CB -0.341 29.415 29.700 0.092 0.000 0.745 195 E HN 0.436 nan 8.360 nan 0.000 0.458 196 A N -0.339 122.411 122.820 -0.116 0.000 2.235 196 A HA 0.233 4.554 4.320 0.001 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 18.334 19.000 -0.136 0.000 0.804 196 A HN 0.313 nan 8.150 nan 0.000 0.479 197 G N -0.404 108.240 108.800 -0.261 0.000 2.256 197 G HA2 -0.218 3.742 3.960 0.001 0.000 0.272 197 G HA3 -0.218 3.742 3.960 0.001 0.000 0.272 197 G C -0.334 174.420 174.900 -0.244 0.000 1.076 197 G CA 0.359 45.370 45.100 -0.149 0.000 0.882 197 G HN 0.627 nan 8.290 nan 0.000 0.497 198 E N -0.619 119.191 120.200 -0.649 0.000 2.141 198 E HA 0.593 4.943 4.350 0.001 0.000 0.259 198 E C -0.586 175.521 176.600 -0.823 0.000 0.883 198 E CA -0.562 55.399 56.400 -0.732 0.000 0.744 198 E CB 0.863 29.880 29.700 -1.139 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 5.131 4.527 0.001 0.000 0.321 199 F C 0.278 176.191 175.800 0.189 0.000 1.089 199 F CA -1.100 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 0.594 123.594 122.820 0.299 0.000 2.301 200 A HA 0.565 4.885 4.320 0.001 0.000 0.312 200 A C 0.541 178.150 177.584 0.041 0.000 1.182 200 A CA -0.070 52.034 52.037 0.112 0.000 0.826 200 A CB 0.336 19.350 19.000 0.024 0.000 1.134 200 A HN 0.917 nan 8.150 nan 0.000 0.501 201 T N -1.670 112.872 114.554 -0.020 0.000 3.044 201 T HA 0.407 4.757 4.350 0.001 0.000 0.260 201 T C 0.390 174.999 174.700 -0.151 0.000 1.019 201 T CA 0.502 62.562 62.100 -0.066 0.000 0.921 201 T CB -0.496 68.361 68.868 -0.019 0.000 1.053 201 T HN 1.576 nan 8.240 nan 0.000 0.533 202 S N -0.647 114.937 115.700 -0.194 0.000 2.547 202 S HA 0.579 5.050 4.470 0.001 0.000 0.270 202 S C -0.376 174.085 174.600 -0.231 0.000 1.150 202 S CA -0.792 57.269 58.200 -0.232 0.000 0.850 202 S CB 0.461 63.600 63.200 -0.101 0.000 1.118 202 S HN -0.108 nan 8.310 nan 0.000 0.461 203 F N 2.055 121.978 119.950 -0.045 0.000 2.234 203 F HA 0.227 4.754 4.527 0.001 0.000 0.299 203 F C 2.436 178.206 175.800 -0.051 0.000 1.087 203 F CA 1.554 59.522 58.000 -0.053 0.000 1.340 203 F CB -0.448 38.507 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 0.001 0.000 0.225 204 G HA3 0.100 4.060 3.960 0.001 0.000 0.225 204 G C 0.433 175.334 174.900 0.001 0.000 1.159 204 G CA 0.323 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 0.376 4.847 4.470 0.001 0.000 0.267 205 S C -1.349 173.198 174.600 -0.089 0.000 1.276 205 S CA -1.052 57.117 58.200 -0.052 0.000 0.998 205 S CB 2.102 65.265 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 0.795 177.915 177.300 -0.299 0.000 1.146 206 P CA 1.158 64.165 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 -0.198 119.798 120.200 -0.341 0.000 2.107 207 E HA -0.058 4.292 4.350 0.001 0.000 0.191 207 E C 2.176 178.467 176.600 -0.515 0.000 0.982 207 E CA 1.264 57.244 56.400 -0.700 0.000 0.809 207 E CB -1.093 28.408 29.700 -0.332 0.000 0.756 207 E HN 0.147 nan 8.360 nan 0.000 0.459 208 A N 1.579 124.264 122.820 -0.224 0.000 1.877 208 A HA -0.222 4.099 4.320 0.001 0.000 0.216 208 A C 1.876 179.403 177.584 -0.095 0.000 1.186 208 A CA 1.518 53.501 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 -0.407 119.919 120.400 -0.124 0.000 2.209 209 K HA -0.101 4.219 4.320 0.001 0.000 0.204 209 K C 1.544 178.064 176.600 -0.134 0.000 1.048 209 K CA 1.419 57.646 56.287 -0.100 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 4.356 4.320 0.001 0.000 0.193 210 K C 0.544 177.052 176.600 -0.154 0.000 1.024 210 K CA 0.405 56.530 56.287 -0.269 0.000 1.077 210 K CB 0.650 32.836 32.500 -0.524 0.000 0.833 210 K HN 0.307 nan 8.250 nan 0.000 0.517 211 G N 0.975 109.704 108.800 -0.119 0.000 2.212 211 G HA2 -0.257 3.703 3.960 0.001 0.000 0.255 211 G HA3 -0.257 3.703 3.960 0.001 0.000 0.255 211 G C -0.340 174.571 174.900 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 -0.880 119.240 120.300 -0.301 0.000 2.260 212 Y HA 0.502 5.052 4.550 0.001 0.000 0.339 212 Y C 1.783 177.631 175.900 -0.087 0.000 1.317 212 Y CA -1.464 56.389 58.100 -0.411 0.000 1.514 212 Y CB -0.052 38.232 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 0.001 0.000 0.420 213 C C 1.337 176.514 174.990 0.311 0.000 1.323 213 C CA -0.427 58.724 59.018 0.221 0.000 1.894 213 C CB -1.539 26.309 27.740 0.180 0.000 2.681 213 C HN 0.710 nan 8.230 nan 0.000 0.613 214 L N 5.390 126.794 121.223 0.301 0.000 2.628 214 L HA 0.098 4.438 4.340 0.001 0.000 0.229 214 L C 1.559 178.572 176.870 0.238 0.000 1.137 214 L CA -0.013 54.955 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 2.038 122.538 120.300 0.333 0.000 2.102 215 Y HA -0.306 4.244 4.550 0.001 0.000 0.280 215 Y C 2.510 178.492 175.900 0.136 0.000 1.178 215 Y CA 1.876 60.144 58.100 0.280 0.000 1.146 215 Y CB 0.205 38.962 38.460 0.496 0.000 0.968 215 Y HN 0.204 nan 8.280 nan 0.000 0.504 216 E N -0.040 120.212 120.200 0.086 0.000 2.268 216 E HA -0.103 4.247 4.350 0.001 0.000 0.195 216 E C 1.736 178.272 176.600 -0.107 0.000 0.995 216 E CA 0.871 57.232 56.400 -0.065 0.000 0.836 216 E CB -0.275 29.422 29.700 -0.005 0.000 0.763 216 E HN 0.524 nan 8.360 nan 0.000 0.491 217 L N 0.076 121.245 121.223 -0.089 0.000 2.653 217 L HA 0.158 4.499 4.340 0.001 0.000 0.232 217 L C 0.947 177.811 176.870 -0.011 0.000 1.169 217 L CA 0.231 55.008 54.840 -0.104 0.000 0.951 217 L CB -0.176 41.711 42.059 -0.287 0.000 1.181 217 L HN 0.182 nan 8.230 nan 0.000 0.460 218 G N -0.508 108.227 108.800 -0.109 0.000 2.136 218 G HA2 -0.309 3.651 3.960 0.001 0.000 0.242 218 G HA3 -0.309 3.651 3.960 0.001 0.000 0.242 218 G C 0.371 175.209 174.900 -0.103 0.000 0.989 218 G CA 0.039 45.066 45.100 -0.121 0.000 0.682 218 G HN 0.394 nan 8.290 nan 0.000 0.522 219 C N 1.093 120.344 119.300 -0.081 0.000 2.590 219 C HA 0.466 4.926 4.460 0.001 0.000 0.411 219 C C 1.578 176.571 174.990 0.004 0.000 1.420 219 C CA 0.186 59.213 59.018 0.014 0.000 1.643 219 C CB 0.032 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 4.324 124.717 120.400 -0.013 0.000 2.397 220 K HA 0.136 4.457 4.320 0.001 0.000 0.202 220 K C 1.871 178.423 176.600 -0.080 0.000 1.022 220 K CA 0.665 56.909 56.287 -0.071 0.000 1.141 220 K CB -0.264 32.094 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 3.719 3.960 0.001 0.000 0.220 221 G HA3 -0.242 3.719 3.960 0.001 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 0.032 nan 4.420 nan 0.000 0.225 222 P C 0.895 178.121 177.300 -0.124 0.000 1.148 222 P CA 1.156 64.139 63.100 -0.196 0.000 0.779 222 P CB 0.174 31.702 31.700 -0.287 0.000 0.780 223 D N -2.501 117.840 120.400 -0.099 0.000 2.398 223 D HA 0.070 4.711 4.640 0.001 0.000 0.210 223 D C 0.135 176.333 176.300 -0.169 0.000 1.094 223 D CA 0.630 54.587 54.000 -0.071 0.000 0.839 223 D CB 0.310 41.122 40.800 0.021 0.000 0.963 223 D HN 0.106 nan 8.370 nan 0.000 0.506 224 T N 0.566 114.971 114.554 -0.248 0.000 2.794 224 T HA 0.301 4.652 4.350 0.001 0.000 0.280 224 T C -0.408 174.128 174.700 -0.272 0.000 0.987 224 T CA -0.402 61.583 62.100 -0.192 0.000 0.993 224 T CB 1.043 69.810 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 0.001 0.000 0.344 225 Y C 0.806 176.843 175.900 0.228 0.000 0.970 225 Y CA -0.276 57.907 58.100 0.139 0.000 1.180 225 Y CB 0.660 39.236 38.460 0.194 0.000 1.138 225 Y HN 0.564 nan 8.280 nan 0.000 0.510 226 N N 1.332 120.121 118.700 0.148 0.000 3.355 226 N HA 0.086 4.826 4.740 0.001 0.000 0.238 226 N C -1.136 174.273 175.510 -0.169 0.000 1.466 226 N CA -0.793 52.262 53.050 0.008 0.000 0.882 226 N CB 0.935 39.484 38.487 0.103 0.000 1.406 226 N HN 0.685 nan 8.380 nan 0.000 0.500 227 N N -0.843 117.684 118.700 -0.288 0.000 2.338 227 N HA 0.198 4.938 4.740 0.001 0.000 0.251 227 N C 0.542 175.809 175.510 -0.405 0.000 1.199 227 N CA -0.444 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 1.261 120.317 119.300 -0.407 0.000 2.376 228 C HA -0.090 4.370 4.460 0.001 0.000 0.275 228 C C 0.040 174.519 174.990 -0.852 0.000 1.200 228 C CA 0.978 59.713 59.018 -0.472 0.000 1.756 228 C CB -1.332 26.334 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 0.987 177.909 177.300 -0.630 0.000 1.153 229 P CA 1.839 64.128 63.100 -1.353 0.000 0.853 229 P CB -0.192 30.879 31.700 -1.048 0.000 0.788 230 K N -0.794 119.336 120.400 -0.451 0.000 2.137 230 K HA 0.007 4.327 4.320 0.001 0.000 0.202 230 K C 2.273 178.715 176.600 -0.262 0.000 1.052 230 K CA 0.834 56.952 56.287 -0.283 0.000 0.961 230 K CB -0.461 31.910 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 0.001 0.000 0.202 231 Q C 0.413 176.235 176.000 -0.297 0.000 0.936 231 Q CA 0.302 55.923 55.803 -0.303 0.000 0.886 231 Q CB 0.004 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 -1.178 119.841 121.223 -0.340 0.000 0.595 232 L HA -0.256 4.084 4.340 0.001 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 -0.039 119.924 119.950 0.022 0.000 2.520 233 F HA 0.372 4.899 4.527 0.001 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 1.041 119.841 118.700 0.166 0.000 2.708 234 N HA -0.281 4.459 4.740 0.001 0.000 0.251 234 N C -0.214 175.334 175.510 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 0.610 nan 8.380 nan 0.000 0.561 235 Q N -3.301 116.518 119.800 0.032 0.000 2.481 235 Q HA -0.172 4.169 4.340 0.001 0.000 0.258 235 Q C 0.511 176.537 176.000 0.042 0.000 0.961 235 Q CA 1.364 57.172 55.803 0.009 0.000 1.121 235 Q CB -1.859 26.882 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 0.001 0.000 0.255 236 V C -0.020 176.156 176.094 0.136 0.000 1.528 236 V CA 0.772 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 -0.353 118.469 118.700 0.203 0.000 3.020 237 N HA 0.363 5.103 4.740 0.001 0.000 0.248 237 N C -2.288 173.492 175.510 0.451 0.000 1.480 237 N CA -0.220 52.984 53.050 0.257 0.000 0.874 237 N CB 2.146 40.716 38.487 0.139 0.000 1.433 237 N HN 0.226 nan 8.380 nan 0.000 0.530 238 W N 0.012 121.396 121.300 0.141 0.000 3.137 238 W HA 0.462 5.123 4.660 0.001 0.000 0.324 238 W C -2.552 174.010 176.519 0.072 0.000 1.253 238 W CA -1.183 56.275 57.345 0.189 0.000 1.183 238 W CB -0.501 29.103 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 2.719 65.695 63.100 -0.207 0.000 0.901 239 P CB 0.132 31.774 31.700 -0.097 0.000 0.793 240 V N -0.677 118.643 119.914 -0.991 0.000 2.515 240 V HA -0.240 3.880 4.120 0.001 0.000 0.250 240 V C 2.662 178.326 176.094 -0.718 0.000 1.058 240 V CA 1.795 63.542 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 0.072 119.285 119.800 -0.979 0.000 2.167 241 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 241 Q C 1.881 177.755 176.000 -0.211 0.000 0.970 241 Q CA 1.502 57.057 55.803 -0.413 0.000 0.855 241 Q CB -0.158 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 -0.395 122.295 122.820 -0.216 0.000 2.327 242 A HA 0.329 4.649 4.320 0.001 0.000 0.228 242 A C 1.169 178.718 177.584 -0.059 0.000 1.275 242 A CA 0.575 52.551 52.037 -0.101 0.000 0.875 242 A CB -0.560 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 -0.608 108.149 108.800 -0.072 0.000 2.203 243 G HA2 -0.284 3.676 3.960 0.001 0.000 0.263 243 G HA3 -0.284 3.676 3.960 0.001 0.000 0.263 243 G C 0.076 175.035 174.900 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 0.847 119.882 119.070 -0.057 0.000 2.469 244 H HA 0.491 5.048 4.556 0.001 0.000 0.342 244 H C -2.300 173.022 175.328 -0.010 0.000 1.115 244 H CA -1.533 54.518 56.048 0.006 0.000 1.204 244 H CB 2.577 32.296 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 0.067 177.435 177.300 0.113 0.000 1.230 245 P CA -0.305 62.846 63.100 0.085 0.000 0.788 245 P CB 0.935 32.657 31.700 0.037 0.000 0.949 246 C N 3.987 123.315 119.300 0.046 0.000 2.632 246 C HA 0.228 4.688 4.460 0.001 0.000 0.415 246 C C 1.961 176.895 174.990 -0.095 0.000 1.332 246 C CA -0.404 58.616 59.018 0.003 0.000 1.874 246 C CB -2.103 25.676 27.740 0.066 0.000 2.596 246 C HN 0.597 nan 8.230 nan 0.000 0.590 247 I N 4.338 124.771 120.570 -0.227 0.000 3.861 247 I HA 0.388 4.559 4.170 0.001 0.000 0.329 247 I C 1.163 177.060 176.117 -0.367 0.000 1.321 247 I CA 0.487 61.599 61.300 -0.314 0.000 1.126 247 I CB -0.575 36.986 38.000 -0.732 0.000 1.018 247 I HN 0.950 nan 8.210 nan 0.000 0.407 248 A N 1.456 124.015 122.820 -0.434 0.000 2.791 248 A HA -0.271 4.049 4.320 0.001 0.000 0.292 248 A C 1.525 178.597 177.584 -0.854 0.000 1.487 248 A CA 0.877 52.577 52.037 -0.562 0.000 0.760 248 A CB -2.608 15.868 19.000 -0.873 0.000 1.031 248 A HN 1.092 nan 8.150 nan 0.000 0.503 249 C N -0.649 118.035 119.300 -1.025 0.000 2.491 249 C HA 0.330 4.790 4.460 0.001 0.000 0.277 249 C C 2.192 176.811 174.990 -0.619 0.000 1.455 249 C CA 1.099 59.209 59.018 -1.514 0.000 1.758 249 C CB -1.539 25.608 27.740 -0.989 0.000 1.745 249 C HN 1.789 nan 8.230 nan 0.000 0.558 250 S N -1.001 114.555 115.700 -0.241 0.000 2.568 250 S HA 0.298 4.768 4.470 0.001 0.000 0.232 250 S C -0.122 174.566 174.600 0.146 0.000 0.975 250 S CA -0.179 58.061 58.200 0.065 0.000 0.949 250 S CB -0.267 63.062 63.200 0.215 0.000 0.829 250 S HN 0.647 nan 8.310 nan 0.000 0.479 251 E N 2.398 122.664 120.200 0.110 0.000 2.195 251 E HA 0.480 4.830 4.350 0.001 0.000 0.271 251 E C -3.008 173.708 176.600 0.193 0.000 0.923 251 E CA -2.776 53.716 56.400 0.153 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 63.421 63.100 -0.308 0.000 0.761 252 P CB 0.053 31.385 31.700 -0.612 0.000 0.795 253 N N 0.643 119.433 118.700 0.149 0.000 2.708 253 N HA -0.286 4.454 4.740 0.001 0.000 0.251 253 N C 0.600 176.209 175.510 0.165 0.000 1.123 253 N CA 0.569 53.701 53.050 0.136 0.000 0.739 253 N CB -1.976 36.539 38.487 0.047 0.000 1.113 253 N HN 0.524 nan 8.380 nan 0.000 0.561 254 F N -1.246 118.802 119.950 0.162 0.000 2.147 254 F HA -0.185 4.342 4.527 0.001 0.000 0.301 254 F C 1.907 177.788 175.800 0.135 0.000 1.084 254 F CA 1.110 59.248 58.000 0.231 0.000 1.268 254 F CB -0.803 38.237 39.000 0.067 0.000 1.009 254 F HN 0.158 nan 8.300 nan 0.000 0.486 255 W N 1.138 122.165 121.300 -0.454 0.000 2.350 255 W HA -0.163 4.497 4.660 0.001 0.000 0.289 255 W C 2.017 178.419 176.519 -0.195 0.000 1.215 255 W CA 1.393 58.516 57.345 -0.370 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 -1.600 118.829 120.400 0.048 0.000 2.525 256 D HA -0.023 4.617 4.640 0.001 0.000 0.248 256 D C 1.997 178.235 176.300 -0.102 0.000 1.000 256 D CA 0.401 54.383 54.000 -0.031 0.000 0.923 256 D CB -0.715 40.075 40.800 -0.016 0.000 1.101 256 D HN -0.007 nan 8.370 nan 0.000 0.493 257 L N 0.065 121.219 121.223 -0.116 0.000 2.141 257 L HA -0.112 4.228 4.340 0.001 0.000 0.209 257 L C 1.057 177.650 176.870 -0.462 0.000 1.094 257 L CA 1.753 56.404 54.840 -0.316 0.000 0.763 257 L CB -0.304 41.508 42.059 -0.411 0.000 0.908 257 L HN 0.008 nan 8.230 nan 0.000 0.437 258 Y N -1.552 118.743 120.300 -0.009 0.000 2.531 258 Y HA 0.356 4.906 4.550 0.001 0.000 0.249 258 Y C 1.012 176.763 175.900 -0.249 0.000 1.168 258 Y CA -0.224 57.876 58.100 -0.000 0.000 1.226 258 Y CB -0.149 38.426 38.460 0.193 0.000 1.177 258 Y HN 0.139 nan 8.280 nan 0.000 0.527 259 S N -0.074 115.376 115.700 -0.417 0.000 2.593 259 S HA 0.615 5.085 4.470 0.001 0.000 0.297 259 S C -2.885 171.508 174.600 -0.344 0.000 1.112 259 S CA -1.790 55.882 58.200 -0.879 0.000 1.043 259 S CB 1.481 64.010 63.200 -1.117 0.000 1.054 259 S HN -0.111 nan 8.310 nan 0.000 0.516 260 P HA 0.211 nan 4.420 nan 0.000 0.271 260 P C 0.013 177.248 177.300 -0.107 0.000 1.233 260 P CA -0.355 62.642 63.100 -0.171 0.000 0.764 260 P CB -0.041 31.651 31.700 -0.013 0.000 0.825 261 F N 0.832 120.792 119.950 0.015 0.000 2.202 261 F HA -0.118 4.409 4.527 0.001 0.000 0.301 261 F C 1.401 177.030 175.800 -0.284 0.000 1.082 261 F CA 1.381 59.286 58.000 -0.158 0.000 1.313 261 F CB -1.026 37.814 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 0.276 4.827 4.550 0.001 0.000 0.307 262 Y C 0.598 176.518 175.900 0.034 0.000 1.151 262 Y CA -0.425 57.753 58.100 0.130 0.000 1.291 262 Y CB -0.234 38.321 38.460 0.159 0.000 1.135 262 Y HN -0.113 nan 8.280 nan 0.000 0.523 263 S N -0.407 115.352 115.700 0.098 0.000 2.548 263 S HA 0.854 5.325 4.470 0.001 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 1.554 64.774 63.200 0.034 0.000 1.068 263 S HN 0.223 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 0.001 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