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 2r8x_1_L DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.876 176.870 0.011 0.000 1.165 8 L CA 0.000 54.843 54.840 0.004 0.000 0.813 8 L CB 0.000 42.065 42.059 0.009 0.000 0.961 9 A N 1.526 124.354 122.820 0.014 0.000 2.328 9 A HA 0.725 5.045 4.320 0.000 0.000 0.284 9 A C 0.632 178.230 177.584 0.025 0.000 1.160 9 A CA 0.482 52.532 52.037 0.022 0.000 0.818 9 A CB 0.032 19.042 19.000 0.017 0.000 1.087 9 A HN 1.847 nan 8.150 nan 0.000 0.504 10 T N -1.702 112.878 114.554 0.043 0.000 2.841 10 T HA 0.341 4.691 4.350 0.000 0.000 0.276 10 T C 1.143 175.865 174.700 0.036 0.000 1.003 10 T CA 0.096 62.230 62.100 0.058 0.000 0.995 10 T CB 0.612 69.550 68.868 0.116 0.000 1.260 10 T HN 1.295 nan 8.240 nan 0.000 0.581 11 C N -1.030 118.266 119.300 -0.006 0.000 2.539 11 C HA 0.344 4.804 4.460 0.000 0.000 0.268 11 C C 1.743 176.596 174.990 -0.228 0.000 1.395 11 C CA -0.392 58.538 59.018 -0.146 0.000 1.757 11 C CB -2.203 25.388 27.740 -0.248 0.000 1.851 11 C HN 0.777 nan 8.230 nan 0.000 0.545 12 Y N 2.164 122.489 120.300 0.042 0.000 2.462 12 Y HA 0.461 5.011 4.550 0.000 0.000 0.261 12 Y C 1.579 177.519 175.900 0.067 0.000 1.146 12 Y CA 0.890 59.026 58.100 0.060 0.000 1.283 12 Y CB -0.072 38.444 38.460 0.094 0.000 1.090 12 Y HN 0.635 nan 8.280 nan 0.000 0.526 13 G N -0.106 108.796 108.800 0.169 0.000 2.406 13 G HA2 -0.028 3.932 3.960 0.000 0.000 0.680 13 G HA3 -0.028 3.932 3.960 0.000 0.000 0.680 13 G C -3.222 171.750 174.900 0.121 0.000 1.338 13 G CA -1.616 43.560 45.100 0.127 0.000 0.941 13 G HN -0.212 nan 8.290 nan 0.000 0.633 14 P HA 0.462 nan 4.420 nan 0.000 0.269 14 P C 0.260 177.610 177.300 0.083 0.000 1.209 14 P CA -0.144 62.997 63.100 0.068 0.000 0.776 14 P CB 1.260 32.991 31.700 0.052 0.000 0.876 15 V N -0.857 119.084 119.914 0.044 0.000 3.001 15 V HA 0.750 4.870 4.120 0.000 0.000 0.314 15 V C -0.031 176.073 176.094 0.017 0.000 1.099 15 V CA -1.077 61.239 62.300 0.026 0.000 0.989 15 V CB 1.604 33.370 31.823 -0.095 0.000 1.040 15 V HN 0.602 nan 8.190 nan 0.000 0.434 16 S N 1.873 117.588 115.700 0.026 0.000 2.593 16 S HA 0.573 5.043 4.470 0.000 0.000 0.269 16 S C 1.352 175.954 174.600 0.004 0.000 1.334 16 S CA 0.087 58.300 58.200 0.022 0.000 1.015 16 S CB 1.243 64.465 63.200 0.036 0.000 0.912 16 S HN 2.006 nan 8.310 nan 0.000 0.541 17 A N 0.832 123.656 122.820 0.008 0.000 2.019 17 A HA -0.080 4.240 4.320 0.000 0.000 0.219 17 A C 1.779 179.364 177.584 0.002 0.000 1.164 17 A CA 1.845 53.884 52.037 0.003 0.000 0.644 17 A CB -1.138 17.866 19.000 0.006 0.000 0.805 17 A HN 0.975 nan 8.150 nan 0.000 0.449 18 D N -0.544 119.862 120.400 0.009 0.000 2.123 18 D HA -0.097 4.543 4.640 0.000 0.000 0.200 18 D C 1.781 178.086 176.300 0.008 0.000 0.976 18 D CA 1.420 55.428 54.000 0.013 0.000 0.831 18 D CB -0.074 40.740 40.800 0.024 0.000 0.974 18 D HN 0.135 nan 8.370 nan 0.000 0.469 19 V N 0.375 120.290 119.914 0.001 0.000 2.343 19 V HA -0.221 3.899 4.120 0.000 0.000 0.247 19 V C 2.488 178.548 176.094 -0.056 0.000 1.051 19 V CA 1.733 64.018 62.300 -0.025 0.000 1.036 19 V CB -0.503 31.288 31.823 -0.054 0.000 0.654 19 V HN 0.263 nan 8.190 nan 0.000 0.451 20 M N 0.483 120.051 119.600 -0.052 0.000 2.159 20 M HA -0.066 4.414 4.480 0.000 0.000 0.263 20 M C 2.006 178.291 176.300 -0.025 0.000 1.063 20 M CA 2.119 57.390 55.300 -0.047 0.000 1.110 20 M CB -0.539 32.041 32.600 -0.034 0.000 1.374 20 M HN 0.272 nan 8.290 nan 0.000 0.411 21 A N -0.737 122.075 122.820 -0.013 0.000 1.968 21 A HA -0.121 4.199 4.320 0.000 0.000 0.217 21 A C 2.128 179.713 177.584 0.001 0.000 1.169 21 A CA 1.472 53.507 52.037 -0.003 0.000 0.638 21 A CB -0.515 18.486 19.000 0.002 0.000 0.812 21 A HN 0.534 nan 8.150 nan 0.000 0.446 22 K N -0.356 120.045 120.400 0.001 0.000 2.103 22 K HA 0.046 4.366 4.320 0.000 0.000 0.204 22 K C 2.046 178.650 176.600 0.005 0.000 1.052 22 K CA 0.959 57.252 56.287 0.010 0.000 0.945 22 K CB -0.183 32.330 32.500 0.020 0.000 0.722 22 K HN 0.414 nan 8.250 nan 0.000 0.443 23 A N 1.071 123.884 122.820 -0.012 0.000 2.119 23 A HA -0.087 4.233 4.320 0.000 0.000 0.216 23 A C 1.876 179.455 177.584 -0.008 0.000 1.152 23 A CA 0.827 52.854 52.037 -0.016 0.000 0.708 23 A CB -0.090 18.880 19.000 -0.049 0.000 0.805 23 A HN 0.127 nan 8.150 nan 0.000 0.460 24 E N 0.858 121.055 120.200 -0.006 0.000 2.150 24 E HA -0.132 4.218 4.350 0.000 0.000 0.193 24 E C 0.985 177.587 176.600 0.003 0.000 0.985 24 E CA 1.182 57.581 56.400 -0.002 0.000 0.814 24 E CB -0.165 29.534 29.700 -0.001 0.000 0.752 24 E HN 0.753 nan 8.360 nan 0.000 0.466 25 N N -0.248 118.456 118.700 0.007 0.000 2.353 25 N HA 0.032 4.772 4.740 0.000 0.000 0.185 25 N C -0.004 175.514 175.510 0.013 0.000 1.098 25 N CA -0.138 52.917 53.050 0.009 0.000 0.872 25 N CB 0.470 38.964 38.487 0.011 0.000 0.970 25 N HN 0.032 nan 8.380 nan 0.000 0.467 26 I N 1.638 122.216 120.570 0.015 0.000 2.581 26 I HA -0.022 4.148 4.170 0.000 0.000 0.285 26 I C 1.120 177.246 176.117 0.016 0.000 1.129 26 I CA 0.646 61.958 61.300 0.020 0.000 1.397 26 I CB 0.511 38.525 38.000 0.023 0.000 1.399 26 I HN 0.195 nan 8.210 nan 0.000 0.537 27 R N 4.554 125.063 120.500 0.015 0.000 2.335 27 R HA 0.278 4.618 4.340 0.000 0.000 0.210 27 R C -0.338 175.966 176.300 0.007 0.000 0.892 27 R CA -0.144 55.961 56.100 0.008 0.000 1.048 27 R CB 0.636 30.938 30.300 0.003 0.000 1.067 27 R HN 0.433 nan 8.270 nan 0.000 0.524 28 L N 0.879 122.111 121.223 0.015 0.000 2.470 28 L HA 0.466 4.806 4.340 0.000 0.000 0.268 28 L C -1.785 175.105 176.870 0.034 0.000 0.964 28 L CA -0.961 53.887 54.840 0.014 0.000 0.839 28 L CB 1.973 44.033 42.059 0.003 0.000 1.276 28 L HN -0.167 nan 8.230 nan 0.000 0.403 29 L N 6.290 127.528 121.223 0.025 0.000 2.319 29 L HA 0.666 5.006 4.340 0.000 0.000 0.281 29 L C -1.157 175.719 176.870 0.010 0.000 1.005 29 L CA -0.081 54.772 54.840 0.022 0.000 0.828 29 L CB 1.158 43.223 42.059 0.011 0.000 1.227 29 L HN 0.569 nan 8.230 nan 0.000 0.415 30 I N 6.049 126.618 120.570 -0.001 0.000 2.377 30 I HA 0.447 4.617 4.170 0.000 0.000 0.293 30 I C -0.746 175.180 176.117 -0.317 0.000 0.987 30 I CA -0.606 60.662 61.300 -0.053 0.000 1.185 30 I CB 1.437 39.509 38.000 0.121 0.000 1.341 30 I HN 0.471 nan 8.210 nan 0.000 0.455 31 L N 4.421 125.489 121.223 -0.258 0.000 2.381 31 L HA 0.519 4.859 4.340 0.000 0.000 0.268 31 L C -0.568 176.168 176.870 -0.224 0.000 0.997 31 L CA -0.798 53.864 54.840 -0.297 0.000 0.818 31 L CB 1.976 43.970 42.059 -0.108 0.000 1.310 31 L HN 0.461 nan 8.230 nan 0.000 0.416 32 D N 0.377 120.644 120.400 -0.222 0.000 2.354 32 D HA 0.324 4.964 4.640 0.000 0.000 0.247 32 D C 0.445 176.765 176.300 0.033 0.000 1.138 32 D CA -0.338 53.650 54.000 -0.021 0.000 0.958 32 D CB 1.994 42.823 40.800 0.048 0.000 1.144 32 D HN 0.192 nan 8.370 nan 0.000 0.458 33 V N 0.844 120.806 119.914 0.081 0.000 2.339 33 V HA -0.003 4.117 4.120 0.000 0.000 0.234 33 V C 0.281 176.416 176.094 0.069 0.000 1.053 33 V CA 0.836 63.205 62.300 0.114 0.000 1.042 33 V CB -0.412 31.501 31.823 0.151 0.000 0.678 33 V HN 0.572 nan 8.190 nan 0.000 0.475 34 D N 0.650 121.080 120.400 0.050 0.000 2.371 34 D HA 0.392 5.032 4.640 0.000 0.000 0.256 34 D C 1.093 177.405 176.300 0.019 0.000 1.193 34 D CA 1.282 55.292 54.000 0.017 0.000 0.881 34 D CB 0.914 41.723 40.800 0.016 0.000 1.143 34 D HN 0.558 nan 8.370 nan 0.000 0.473 35 G N 1.090 109.892 108.800 0.003 0.000 2.241 35 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 35 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 35 G C 0.853 175.761 174.900 0.013 0.000 0.998 35 G CA 0.321 45.426 45.100 0.009 0.000 0.621 35 G HN 0.465 nan 8.290 nan 0.000 0.519 36 V N 0.072 119.997 119.914 0.018 0.000 2.870 36 V HA 0.371 4.491 4.120 0.000 0.000 0.232 36 V C 2.411 178.524 176.094 0.032 0.000 1.161 36 V CA 1.287 63.597 62.300 0.016 0.000 1.204 36 V CB -0.281 31.543 31.823 0.002 0.000 1.003 36 V HN 0.198 nan 8.190 nan 0.000 0.499 37 L N 0.938 122.198 121.223 0.061 0.000 2.341 37 L HA 0.122 4.462 4.340 0.000 0.000 0.214 37 L C 1.219 178.128 176.870 0.065 0.000 1.115 37 L CA 0.737 55.651 54.840 0.123 0.000 0.820 37 L CB 0.077 42.282 42.059 0.244 0.000 0.944 37 L HN 0.524 nan 8.230 nan 0.000 0.452 38 S N -2.286 113.398 115.700 -0.026 0.000 2.759 38 S HA 0.212 4.683 4.470 0.000 0.000 0.310 38 S C 0.196 174.770 174.600 -0.043 0.000 1.123 38 S CA -0.502 57.635 58.200 -0.105 0.000 0.959 38 S CB 1.376 64.448 63.200 -0.212 0.000 1.172 38 S HN 0.191 nan 8.310 nan 0.000 0.539 39 D N -1.231 119.145 120.400 -0.040 0.000 2.319 39 D HA 0.234 4.874 4.640 0.000 0.000 0.230 39 D C 1.290 177.572 176.300 -0.030 0.000 1.094 39 D CA 0.508 54.495 54.000 -0.021 0.000 0.856 39 D CB -0.557 40.238 40.800 -0.008 0.000 0.915 39 D HN 1.269 nan 8.370 nan 0.000 0.517 40 G N 0.138 108.913 108.800 -0.041 0.000 2.175 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 40 G C 0.040 174.898 174.900 -0.070 0.000 0.982 40 G CA 0.079 45.155 45.100 -0.041 0.000 0.641 40 G HN 0.393 nan 8.290 nan 0.000 0.527 41 L N 1.591 122.757 121.223 -0.096 0.000 2.326 41 L HA 0.531 4.871 4.340 0.000 0.000 0.278 41 L C 0.293 177.058 176.870 -0.175 0.000 1.092 41 L CA -0.810 53.917 54.840 -0.188 0.000 0.810 41 L CB 0.998 42.891 42.059 -0.277 0.000 1.153 41 L HN -0.015 nan 8.230 nan 0.000 0.439 42 I N 3.684 124.124 120.570 -0.216 0.000 2.390 42 I HA 0.216 4.386 4.170 0.000 0.000 0.283 42 I C -0.490 175.529 176.117 -0.163 0.000 1.016 42 I CA -0.548 60.683 61.300 -0.115 0.000 1.151 42 I CB 0.712 38.678 38.000 -0.058 0.000 1.293 42 I HN 0.385 nan 8.210 nan 0.000 0.458 43 Y N 6.504 126.788 120.300 -0.027 0.000 2.393 43 Y HA 0.432 4.983 4.550 0.000 0.000 0.338 43 Y C 0.578 176.473 175.900 -0.007 0.000 1.029 43 Y CA 0.130 58.220 58.100 -0.017 0.000 1.239 43 Y CB 0.964 39.412 38.460 -0.019 0.000 1.170 43 Y HN 0.437 nan 8.280 nan 0.000 0.515 44 M N 2.276 121.943 119.600 0.112 0.000 2.591 44 M HA 0.664 5.144 4.480 0.000 0.000 0.306 44 M C 0.162 176.502 176.300 0.066 0.000 1.190 44 M CA -0.644 54.698 55.300 0.070 0.000 0.889 44 M CB 2.543 35.162 32.600 0.030 0.000 1.728 44 M HN 0.777 nan 8.290 nan 0.000 0.458 45 G N 0.153 108.983 108.800 0.051 0.000 2.630 45 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 45 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 45 G C -0.068 174.849 174.900 0.029 0.000 1.285 45 G CA -0.580 44.545 45.100 0.041 0.000 0.958 45 G HN 0.713 nan 8.290 nan 0.000 0.479 46 N N -0.192 118.522 118.700 0.024 0.000 2.244 46 N HA -0.086 4.654 4.740 0.000 0.000 0.183 46 N C 1.410 176.930 175.510 0.017 0.000 1.016 46 N CA 0.824 53.885 53.050 0.018 0.000 0.866 46 N CB 0.034 38.530 38.487 0.016 0.000 0.980 46 N HN 0.551 nan 8.380 nan 0.000 0.430 47 N N -0.484 118.227 118.700 0.018 0.000 2.322 47 N HA 0.172 4.912 4.740 0.000 0.000 0.194 47 N C 0.662 176.183 175.510 0.018 0.000 1.126 47 N CA 0.376 53.435 53.050 0.016 0.000 0.845 47 N CB 0.555 39.051 38.487 0.014 0.000 0.976 47 N HN 0.216 nan 8.380 nan 0.000 0.475 48 G N 0.761 109.574 108.800 0.021 0.000 2.141 48 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 48 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 48 G C -0.505 174.412 174.900 0.028 0.000 0.984 48 G CA -0.381 44.732 45.100 0.023 0.000 0.660 48 G HN 0.359 nan 8.290 nan 0.000 0.525 49 E N 0.842 121.060 120.200 0.030 0.000 2.366 49 E HA 0.489 4.839 4.350 0.000 0.000 0.266 49 E C 0.241 176.870 176.600 0.048 0.000 1.015 49 E CA 0.090 56.511 56.400 0.035 0.000 0.906 49 E CB 1.079 30.798 29.700 0.031 0.000 0.979 49 E HN 0.467 nan 8.360 nan 0.000 0.443 50 E N 3.388 123.619 120.200 0.052 0.000 2.171 50 E HA 0.416 4.766 4.350 0.000 0.000 0.271 50 E C -1.136 175.510 176.600 0.077 0.000 0.916 50 E CA -0.588 55.852 56.400 0.067 0.000 0.774 50 E CB 0.813 30.548 29.700 0.059 0.000 1.128 50 E HN 0.413 nan 8.360 nan 0.000 0.403 51 L N 3.363 124.649 121.223 0.106 0.000 2.333 51 L HA 0.630 4.970 4.340 0.000 0.000 0.263 51 L C -0.483 176.462 176.870 0.125 0.000 1.014 51 L CA -0.767 54.129 54.840 0.092 0.000 0.820 51 L CB 2.171 44.247 42.059 0.027 0.000 1.352 51 L HN 0.395 nan 8.230 nan 0.000 0.421 52 K N 0.929 121.358 120.400 0.049 0.000 2.542 52 K HA 0.741 5.061 4.320 0.000 0.000 0.259 52 K C -1.628 174.826 176.600 -0.243 0.000 0.932 52 K CA -0.595 55.647 56.287 -0.075 0.000 0.820 52 K CB 2.311 34.698 32.500 -0.188 0.000 1.345 52 K HN 0.657 nan 8.250 nan 0.000 0.432 53 A N 3.271 125.918 122.820 -0.290 0.000 2.310 53 A HA 0.750 5.070 4.320 0.000 0.000 0.299 53 A C -1.203 176.073 177.584 -0.512 0.000 1.147 53 A CA -0.309 51.578 52.037 -0.250 0.000 0.818 53 A CB 0.055 19.007 19.000 -0.080 0.000 1.096 53 A HN 0.512 nan 8.150 nan 0.000 0.495 54 F N 0.227 120.198 119.950 0.035 0.000 2.577 54 F HA 0.418 4.945 4.527 -0.000 0.000 0.318 54 F C 0.287 176.107 175.800 0.032 0.000 1.065 54 F CA -0.600 57.421 58.000 0.035 0.000 0.929 54 F CB 2.346 41.364 39.000 0.030 0.000 1.237 54 F HN 0.674 nan 8.300 nan 0.000 0.468 55 N N 0.058 118.898 118.700 0.233 0.000 2.421 55 N HA 0.383 5.123 4.740 0.000 0.000 0.285 55 N C 0.776 176.368 175.510 0.136 0.000 1.027 55 N CA -0.574 52.562 53.050 0.144 0.000 0.918 55 N CB 1.712 40.263 38.487 0.106 0.000 1.152 55 N HN 0.521 nan 8.380 nan 0.000 0.485 56 V N 2.579 122.559 119.914 0.109 0.000 2.407 56 V HA -0.203 3.917 4.120 0.000 0.000 0.248 56 V C 2.096 178.265 176.094 0.126 0.000 1.055 56 V CA 1.611 63.973 62.300 0.105 0.000 1.049 56 V CB -0.780 31.093 31.823 0.083 0.000 0.662 56 V HN 0.772 nan 8.190 nan 0.000 0.455 57 R N 0.360 120.924 120.500 0.105 0.000 2.148 57 R HA -0.071 4.269 4.340 0.000 0.000 0.223 57 R C 1.710 178.103 176.300 0.155 0.000 1.088 57 R CA 1.536 57.704 56.100 0.114 0.000 0.985 57 R CB -0.800 29.532 30.300 0.053 0.000 0.880 57 R HN 0.416 nan 8.270 nan 0.000 0.451 58 D N 1.306 121.783 120.400 0.128 0.000 2.097 58 D HA -0.093 4.547 4.640 0.000 0.000 0.195 58 D C 2.042 178.411 176.300 0.115 0.000 0.989 58 D CA 1.827 55.896 54.000 0.116 0.000 0.827 58 D CB -0.504 40.363 40.800 0.111 0.000 0.966 58 D HN 0.499 nan 8.370 nan 0.000 0.456 59 G N -0.438 108.431 108.800 0.114 0.000 2.422 59 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 59 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 59 G C 1.611 176.569 174.900 0.097 0.000 1.146 59 G CA 0.551 45.699 45.100 0.080 0.000 0.769 59 G HN 0.283 nan 8.290 nan 0.000 0.547 60 Y N 1.760 122.077 120.300 0.029 0.000 2.145 60 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 60 Y C 2.806 178.724 175.900 0.031 0.000 1.145 60 Y CA 1.779 59.896 58.100 0.028 0.000 1.148 60 Y CB -0.429 38.052 38.460 0.035 0.000 0.981 60 Y HN 0.134 nan 8.280 nan 0.000 0.507 61 G N -0.033 108.912 108.800 0.242 0.000 2.408 61 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 61 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 61 G C 1.680 176.612 174.900 0.052 0.000 1.150 61 G CA 1.206 46.398 45.100 0.153 0.000 0.776 61 G HN 0.485 nan 8.290 nan 0.000 0.542 62 I N 0.023 120.616 120.570 0.039 0.000 2.252 62 I HA -0.096 4.074 4.170 0.000 0.000 0.245 62 I C 2.892 178.994 176.117 -0.025 0.000 1.102 62 I CA 0.592 61.898 61.300 0.010 0.000 1.385 62 I CB -0.081 37.927 38.000 0.012 0.000 1.064 62 I HN -0.030 nan 8.210 nan 0.000 0.414 63 R N 0.169 120.633 120.500 -0.061 0.000 2.120 63 R HA -0.105 4.235 4.340 0.000 0.000 0.234 63 R C 2.292 178.513 176.300 -0.132 0.000 1.123 63 R CA 1.184 57.218 56.100 -0.110 0.000 0.975 63 R CB -1.302 28.897 30.300 -0.169 0.000 0.866 63 R HN 0.409 nan 8.270 nan 0.000 0.446 64 C N -0.171 119.041 119.300 -0.147 0.000 2.457 64 C HA 0.071 4.531 4.460 0.000 0.000 0.278 64 C C 2.794 177.760 174.990 -0.040 0.000 1.309 64 C CA 0.525 59.479 59.018 -0.106 0.000 1.735 64 C CB -0.925 26.776 27.740 -0.065 0.000 1.992 64 C HN 0.519 nan 8.230 nan 0.000 0.493 65 A N 0.451 123.259 122.820 -0.019 0.000 1.873 65 A HA -0.050 4.270 4.320 0.000 0.000 0.215 65 A C 2.069 179.650 177.584 -0.004 0.000 1.186 65 A CA 1.301 53.337 52.037 -0.002 0.000 0.616 65 A CB -0.600 18.406 19.000 0.010 0.000 0.823 65 A HN 0.566 nan 8.150 nan 0.000 0.442 66 L N 0.128 121.345 121.223 -0.010 0.000 2.131 66 L HA -0.153 4.187 4.340 0.000 0.000 0.210 66 L C 2.885 179.748 176.870 -0.011 0.000 1.092 66 L CA 1.754 56.592 54.840 -0.004 0.000 0.759 66 L CB -0.684 41.372 42.059 -0.005 0.000 0.903 66 L HN 0.645 nan 8.230 nan 0.000 0.435 67 T N -5.228 109.310 114.554 -0.025 0.000 2.985 67 T HA -0.042 4.308 4.350 0.000 0.000 0.266 67 T C 1.379 176.069 174.700 -0.017 0.000 1.076 67 T CA 0.756 62.840 62.100 -0.027 0.000 1.135 67 T CB -0.135 68.707 68.868 -0.045 0.000 0.890 67 T HN 0.113 nan 8.240 nan 0.000 0.480 68 S N 1.823 117.515 115.700 -0.013 0.000 2.519 68 S HA 0.296 4.766 4.470 0.000 0.000 0.245 68 S C -0.016 174.585 174.600 0.001 0.000 1.152 68 S CA -0.350 57.847 58.200 -0.005 0.000 1.175 68 S CB -0.686 62.514 63.200 -0.001 0.000 0.829 68 S HN 0.586 nan 8.310 nan 0.000 0.472 69 D N 1.277 121.678 120.400 0.001 0.000 2.708 69 D HA -0.182 4.458 4.640 0.000 0.000 0.236 69 D C -0.796 175.508 176.300 0.007 0.000 1.146 69 D CA 0.684 54.687 54.000 0.005 0.000 0.662 69 D CB -1.251 39.551 40.800 0.004 0.000 1.059 69 D HN 0.517 nan 8.370 nan 0.000 0.428 70 I N 0.716 121.291 120.570 0.008 0.000 2.468 70 I HA 0.215 4.385 4.170 0.000 0.000 0.284 70 I C 0.341 176.467 176.117 0.014 0.000 1.038 70 I CA -0.992 60.314 61.300 0.010 0.000 1.083 70 I CB 1.657 39.663 38.000 0.011 0.000 1.223 70 I HN -0.135 nan 8.210 nan 0.000 0.443 71 E N 4.948 125.155 120.200 0.011 0.000 2.354 71 E HA 0.323 4.673 4.350 0.000 0.000 0.269 71 E C -0.761 175.850 176.600 0.018 0.000 1.036 71 E CA -0.206 56.204 56.400 0.018 0.000 0.876 71 E CB 2.192 31.881 29.700 -0.018 0.000 1.009 71 E HN 0.224 nan 8.360 nan 0.000 0.416 72 V N 2.013 121.959 119.914 0.052 0.000 2.409 72 V HA 0.597 4.717 4.120 0.000 0.000 0.291 72 V C 0.035 176.190 176.094 0.101 0.000 1.020 72 V CA -0.734 61.599 62.300 0.055 0.000 0.848 72 V CB 1.393 33.243 31.823 0.045 0.000 0.990 72 V HN 0.721 nan 8.190 nan 0.000 0.430 73 A N 5.700 128.571 122.820 0.084 0.000 2.380 73 A HA 0.972 5.292 4.320 0.000 0.000 0.315 73 A C -0.952 176.720 177.584 0.146 0.000 1.101 73 A CA -0.662 51.470 52.037 0.159 0.000 0.771 73 A CB 1.353 20.441 19.000 0.146 0.000 1.287 73 A HN 0.754 nan 8.150 nan 0.000 0.436 74 I N 1.538 122.236 120.570 0.212 0.000 2.499 74 I HA 0.383 4.553 4.170 0.000 0.000 0.288 74 I C -1.180 175.106 176.117 0.281 0.000 1.048 74 I CA -0.142 61.263 61.300 0.175 0.000 1.062 74 I CB 1.857 39.928 38.000 0.119 0.000 1.238 74 I HN 0.486 nan 8.210 nan 0.000 0.426 75 I N 5.088 125.799 120.570 0.236 0.000 2.389 75 I HA 0.502 4.672 4.170 0.000 0.000 0.288 75 I C -0.152 176.085 176.117 0.199 0.000 0.999 75 I CA -0.322 61.130 61.300 0.254 0.000 1.129 75 I CB 2.094 40.223 38.000 0.214 0.000 1.288 75 I HN 0.456 nan 8.210 nan 0.000 0.444 76 T N 2.662 117.324 114.554 0.179 0.000 2.900 76 T HA 0.490 4.840 4.350 0.000 0.000 0.303 76 T C 0.781 175.550 174.700 0.115 0.000 1.142 76 T CA -0.221 61.962 62.100 0.138 0.000 1.007 76 T CB 1.784 70.727 68.868 0.125 0.000 1.156 76 T HN 0.725 nan 8.240 nan 0.000 0.490 77 G N 1.852 110.706 108.800 0.091 0.000 2.603 77 G HA2 0.149 4.109 3.960 0.000 0.000 0.214 77 G HA3 0.149 4.109 3.960 0.000 0.000 0.214 77 G C 0.661 175.599 174.900 0.063 0.000 1.140 77 G CA 0.079 45.221 45.100 0.070 0.000 0.800 77 G HN 0.604 nan 8.290 nan 0.000 0.533 78 R N -0.075 120.465 120.500 0.066 0.000 2.532 78 R HA 0.512 4.852 4.340 0.000 0.000 0.272 78 R C -0.549 175.790 176.300 0.065 0.000 1.032 78 R CA -0.473 55.662 56.100 0.058 0.000 1.089 78 R CB 1.089 31.422 30.300 0.054 0.000 1.098 78 R HN -0.027 nan 8.270 nan 0.000 0.526 79 K N 0.989 121.423 120.400 0.055 0.000 2.450 79 K HA 0.556 4.876 4.320 0.000 0.000 0.257 79 K C -1.833 174.798 176.600 0.053 0.000 0.953 79 K CA -0.356 55.963 56.287 0.054 0.000 0.844 79 K CB 1.712 34.239 32.500 0.045 0.000 1.103 79 K HN 0.716 nan 8.250 nan 0.000 0.429 80 A N 3.450 126.306 122.820 0.060 0.000 2.574 80 A HA 0.278 4.598 4.320 0.000 0.000 0.297 80 A C -0.168 177.451 177.584 0.059 0.000 1.062 80 A CA -0.718 51.356 52.037 0.062 0.000 0.686 80 A CB 1.726 20.774 19.000 0.081 0.000 1.285 80 A HN 0.767 nan 8.150 nan 0.000 0.403 81 K N 1.067 121.496 120.400 0.049 0.000 2.148 81 K HA -0.093 4.227 4.320 0.000 0.000 0.204 81 K C 1.687 178.313 176.600 0.044 0.000 1.050 81 K CA 2.348 58.657 56.287 0.037 0.000 0.942 81 K CB -0.621 31.896 32.500 0.029 0.000 0.724 81 K HN 0.845 nan 8.250 nan 0.000 0.446 82 L N -1.581 119.687 121.223 0.074 0.000 2.191 82 L HA -0.058 4.282 4.340 0.000 0.000 0.212 82 L C 1.720 178.651 176.870 0.101 0.000 1.103 82 L CA 1.298 56.199 54.840 0.102 0.000 0.769 82 L CB -0.997 41.160 42.059 0.163 0.000 0.908 82 L HN -0.124 nan 8.230 nan 0.000 0.438 83 V N 0.243 120.227 119.914 0.116 0.000 2.427 83 V HA -0.195 3.925 4.120 0.000 0.000 0.248 83 V C 2.620 178.709 176.094 -0.009 0.000 1.051 83 V CA 1.967 64.323 62.300 0.094 0.000 1.048 83 V CB -0.812 31.087 31.823 0.126 0.000 0.666 83 V HN 0.525 nan 8.190 nan 0.000 0.456 84 E N 0.210 120.408 120.200 -0.003 0.000 2.106 84 E HA -0.213 4.137 4.350 0.000 0.000 0.192 84 E C 1.903 178.471 176.600 -0.053 0.000 0.984 84 E CA 1.423 57.804 56.400 -0.031 0.000 0.806 84 E CB -0.177 29.511 29.700 -0.021 0.000 0.750 84 E HN 0.614 nan 8.360 nan 0.000 0.458 85 D N 0.186 120.559 120.400 -0.045 0.000 2.144 85 D HA -0.140 4.501 4.640 0.000 0.000 0.200 85 D C 1.920 178.150 176.300 -0.117 0.000 0.978 85 D CA 0.869 54.834 54.000 -0.058 0.000 0.833 85 D CB -0.056 40.729 40.800 -0.026 0.000 0.961 85 D HN -0.073 nan 8.370 nan 0.000 0.470 86 R N 0.318 120.696 120.500 -0.202 0.000 2.073 86 R HA 0.010 4.350 4.340 0.000 0.000 0.229 86 R C 1.965 178.106 176.300 -0.265 0.000 1.120 86 R CA 1.074 56.946 56.100 -0.379 0.000 0.967 86 R CB -0.965 28.784 30.300 -0.920 0.000 0.862 86 R HN 0.173 nan 8.270 nan 0.000 0.436 87 C N -0.117 119.072 119.300 -0.185 0.000 2.425 87 C HA 0.065 4.525 4.460 0.000 0.000 0.277 87 C C 2.708 177.641 174.990 -0.095 0.000 1.280 87 C CA 0.782 59.730 59.018 -0.117 0.000 1.744 87 C CB -1.147 26.546 27.740 -0.078 0.000 1.989 87 C HN 0.658 nan 8.230 nan 0.000 0.491 88 A N 0.271 123.036 122.820 -0.091 0.000 1.929 88 A HA -0.126 4.194 4.320 0.000 0.000 0.216 88 A C 2.187 179.729 177.584 -0.070 0.000 1.176 88 A CA 2.273 54.267 52.037 -0.073 0.000 0.628 88 A CB -0.986 17.977 19.000 -0.063 0.000 0.816 88 A HN 0.555 nan 8.150 nan 0.000 0.444 89 T N 0.563 115.067 114.554 -0.083 0.000 2.746 89 T HA -0.066 4.284 4.350 0.000 0.000 0.267 89 T C 1.590 176.250 174.700 -0.066 0.000 1.039 89 T CA 1.498 63.555 62.100 -0.072 0.000 1.142 89 T CB -0.301 68.517 68.868 -0.084 0.000 0.866 89 T HN 0.366 nan 8.240 nan 0.000 0.444 90 L N 0.113 121.289 121.223 -0.078 0.000 2.567 90 L HA 0.312 4.652 4.340 0.000 0.000 0.225 90 L C 1.722 178.562 176.870 -0.049 0.000 1.119 90 L CA 0.257 55.060 54.840 -0.062 0.000 0.871 90 L CB -0.319 41.699 42.059 -0.067 0.000 1.036 90 L HN 0.483 nan 8.230 nan 0.000 0.459 91 G N 1.492 110.261 108.800 -0.052 0.000 2.171 91 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 91 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 91 G C -0.025 174.855 174.900 -0.033 0.000 1.039 91 G CA -0.324 44.751 45.100 -0.043 0.000 0.759 91 G HN 0.272 nan 8.290 nan 0.000 0.501 92 I N 1.582 122.130 120.570 -0.036 0.000 2.312 92 I HA 0.285 4.455 4.170 0.000 0.000 0.291 92 I C 1.808 177.894 176.117 -0.051 0.000 1.031 92 I CA 0.210 61.503 61.300 -0.011 0.000 1.293 92 I CB 1.297 39.297 38.000 -0.001 0.000 1.403 92 I HN 0.287 nan 8.210 nan 0.000 0.484 93 T N 0.635 115.135 114.554 -0.090 0.000 3.044 93 T HA 0.054 4.404 4.350 0.000 0.000 0.255 93 T C 0.568 175.058 174.700 -0.349 0.000 1.073 93 T CA 0.391 62.340 62.100 -0.251 0.000 1.125 93 T CB -0.258 68.389 68.868 -0.368 0.000 0.908 93 T HN 0.474 nan 8.240 nan 0.000 0.480 94 H N 1.134 120.180 119.070 -0.040 0.000 2.690 94 H HA 0.681 5.237 4.556 0.000 0.000 0.289 94 H C -0.902 174.386 175.328 -0.068 0.000 1.089 94 H CA -0.805 55.211 56.048 -0.053 0.000 1.299 94 H CB 0.899 30.713 29.762 0.086 0.000 1.405 94 H HN 0.141 nan 8.280 nan 0.000 0.463 95 L N 3.985 125.093 121.223 -0.192 0.000 2.464 95 L HA 0.395 4.735 4.340 0.000 0.000 0.266 95 L C -1.922 174.743 176.870 -0.343 0.000 0.965 95 L CA -0.732 54.032 54.840 -0.125 0.000 0.833 95 L CB 1.024 43.037 42.059 -0.078 0.000 1.296 95 L HN 0.516 nan 8.230 nan 0.000 0.405 96 Y N 3.621 123.967 120.300 0.077 0.000 2.646 96 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 96 Y C -0.045 175.896 175.900 0.068 0.000 1.004 96 Y CA -0.526 57.617 58.100 0.072 0.000 1.301 96 Y CB 1.190 39.702 38.460 0.087 0.000 1.093 96 Y HN 0.502 nan 8.280 nan 0.000 0.530 97 Q N 0.609 120.493 119.800 0.141 0.000 2.221 97 Q HA 0.487 4.827 4.340 0.000 0.000 0.242 97 Q C 0.838 176.900 176.000 0.104 0.000 0.940 97 Q CA -0.089 55.781 55.803 0.111 0.000 0.896 97 Q CB 1.623 30.404 28.738 0.072 0.000 1.226 97 Q HN 0.970 nan 8.270 nan 0.000 0.463 98 G N 1.484 110.336 108.800 0.088 0.000 2.198 98 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 98 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 98 G C -0.085 174.861 174.900 0.077 0.000 1.025 98 G CA 0.442 45.585 45.100 0.072 0.000 0.769 98 G HN 0.457 nan 8.290 nan 0.000 0.507 99 Q N 0.395 120.251 119.800 0.094 0.000 2.456 99 Q HA 0.692 5.032 4.340 0.000 0.000 0.234 99 Q C 1.369 177.406 176.000 0.060 0.000 1.061 99 Q CA 0.379 56.233 55.803 0.086 0.000 0.896 99 Q CB 0.684 29.492 28.738 0.116 0.000 1.233 99 Q HN 0.187 nan 8.270 nan 0.000 0.506 100 S N 2.754 118.479 115.700 0.043 0.000 2.362 100 S HA -0.025 4.445 4.470 0.000 0.000 0.221 100 S C 0.583 175.192 174.600 0.015 0.000 1.032 100 S CA 0.562 58.779 58.200 0.029 0.000 0.973 100 S CB -0.010 63.203 63.200 0.022 0.000 0.849 100 S HN 0.629 nan 8.310 nan 0.000 0.465 101 N N 1.844 120.550 118.700 0.011 0.000 2.469 101 N HA 0.180 4.920 4.740 0.000 0.000 0.239 101 N C -0.019 175.483 175.510 -0.014 0.000 1.053 101 N CA -0.024 53.023 53.050 -0.006 0.000 0.937 101 N CB 0.449 38.933 38.487 -0.005 0.000 1.163 101 N HN 0.114 nan 8.380 nan 0.000 0.509 102 K N 2.927 123.306 120.400 -0.034 0.000 2.458 102 K HA 0.131 4.451 4.320 0.000 0.000 0.194 102 K C 0.961 177.521 176.600 -0.068 0.000 1.024 102 K CA 0.245 56.503 56.287 -0.048 0.000 1.108 102 K CB 0.350 32.815 32.500 -0.059 0.000 0.846 102 K HN 0.516 nan 8.250 nan 0.000 0.518 103 L N 0.262 121.454 121.223 -0.052 0.000 2.209 103 L HA -0.039 4.301 4.340 0.000 0.000 0.207 103 L C 1.988 178.871 176.870 0.021 0.000 1.094 103 L CA 0.804 55.638 54.840 -0.010 0.000 0.790 103 L CB -0.223 41.820 42.059 -0.027 0.000 0.932 103 L HN 0.139 nan 8.230 nan 0.000 0.447 104 I N 0.114 120.674 120.570 -0.017 0.000 2.252 104 I HA -0.236 3.934 4.170 0.000 0.000 0.245 104 I C 2.775 178.840 176.117 -0.087 0.000 1.102 104 I CA 1.187 62.469 61.300 -0.030 0.000 1.385 104 I CB -0.552 37.441 38.000 -0.012 0.000 1.064 104 I HN 0.159 nan 8.210 nan 0.000 0.414 105 A N 0.556 123.275 122.820 -0.168 0.000 1.930 105 A HA -0.203 4.117 4.320 0.000 0.000 0.217 105 A C 2.283 179.667 177.584 -0.333 0.000 1.175 105 A CA 1.202 52.947 52.037 -0.487 0.000 0.627 105 A CB -0.908 17.649 19.000 -0.739 0.000 0.815 105 A HN 0.488 nan 8.150 nan 0.000 0.443 106 F N 0.927 120.719 119.950 -0.263 0.000 2.146 106 F HA -0.127 4.400 4.527 0.000 0.000 0.298 106 F C 2.472 178.194 175.800 -0.130 0.000 1.096 106 F CA 1.695 59.590 58.000 -0.174 0.000 1.275 106 F CB 0.019 38.927 39.000 -0.154 0.000 1.008 106 F HN 0.204 nan 8.300 nan 0.000 0.480 107 S N -0.220 115.366 115.700 -0.189 0.000 2.382 107 S HA -0.224 4.246 4.470 0.000 0.000 0.228 107 S C 1.510 175.986 174.600 -0.206 0.000 1.027 107 S CA 1.533 59.592 58.200 -0.235 0.000 0.991 107 S CB -0.442 62.700 63.200 -0.097 0.000 0.823 107 S HN 0.517 nan 8.310 nan 0.000 0.469 108 D N 1.244 121.555 120.400 -0.148 0.000 2.149 108 D HA 0.034 4.674 4.640 0.000 0.000 0.201 108 D C 1.753 178.013 176.300 -0.067 0.000 0.972 108 D CA 0.672 54.629 54.000 -0.072 0.000 0.835 108 D CB -0.192 40.610 40.800 0.004 0.000 0.966 108 D HN 0.271 nan 8.370 nan 0.000 0.476 109 L N -0.102 121.047 121.223 -0.124 0.000 2.141 109 L HA -0.072 4.268 4.340 0.000 0.000 0.209 109 L C 2.365 179.134 176.870 -0.167 0.000 1.094 109 L CA 0.468 55.249 54.840 -0.099 0.000 0.763 109 L CB -0.183 41.819 42.059 -0.094 0.000 0.908 109 L HN 0.148 nan 8.230 nan 0.000 0.437 110 L N -0.244 120.809 121.223 -0.283 0.000 2.156 110 L HA -0.159 4.181 4.340 0.000 0.000 0.208 110 L C 3.103 179.880 176.870 -0.155 0.000 1.095 110 L CA 1.434 56.112 54.840 -0.270 0.000 0.770 110 L CB -0.911 40.906 42.059 -0.403 0.000 0.914 110 L HN 0.341 nan 8.230 nan 0.000 0.439 111 E N 0.766 120.891 120.200 -0.125 0.000 2.112 111 E HA -0.169 4.181 4.350 0.000 0.000 0.190 111 E C 2.131 178.709 176.600 -0.037 0.000 0.979 111 E CA 1.005 57.362 56.400 -0.071 0.000 0.814 111 E CB -0.273 29.393 29.700 -0.057 0.000 0.762 111 E HN 0.469 nan 8.360 nan 0.000 0.460 112 K N -0.611 119.777 120.400 -0.020 0.000 2.062 112 K HA 0.162 4.482 4.320 0.000 0.000 0.205 112 K C 2.135 178.742 176.600 0.011 0.000 1.051 112 K CA 1.144 57.442 56.287 0.019 0.000 0.941 112 K CB -0.006 32.539 32.500 0.075 0.000 0.719 112 K HN 0.280 nan 8.250 nan 0.000 0.440 113 L N 0.309 121.519 121.223 -0.022 0.000 2.567 113 L HA 0.191 4.532 4.340 0.000 0.000 0.225 113 L C 0.252 177.103 176.870 -0.032 0.000 1.119 113 L CA -0.169 54.653 54.840 -0.029 0.000 0.871 113 L CB 0.043 42.058 42.059 -0.073 0.000 1.036 113 L HN 0.104 nan 8.230 nan 0.000 0.459 114 A N 1.328 124.124 122.820 -0.040 0.000 2.183 114 A HA -0.224 4.096 4.320 0.000 0.000 0.278 114 A C -0.265 177.292 177.584 -0.044 0.000 1.404 114 A CA 0.722 52.734 52.037 -0.040 0.000 0.737 114 A CB -1.847 17.138 19.000 -0.024 0.000 1.172 114 A HN 0.405 nan 8.150 nan 0.000 0.338 115 I N -0.123 120.409 120.570 -0.064 0.000 2.722 115 I HA 0.716 4.886 4.170 0.000 0.000 0.295 115 I C 0.356 176.433 176.117 -0.067 0.000 1.161 115 I CA -0.345 60.921 61.300 -0.057 0.000 1.032 115 I CB 1.944 39.911 38.000 -0.054 0.000 1.244 115 I HN 0.987 nan 8.210 nan 0.000 0.421 116 A N 7.857 130.654 122.820 -0.039 0.000 2.322 116 A HA 0.563 4.883 4.320 0.000 0.000 0.269 116 A C -1.948 175.632 177.584 -0.006 0.000 1.094 116 A CA -1.250 50.769 52.037 -0.029 0.000 0.807 116 A CB -0.040 18.952 19.000 -0.012 0.000 1.047 116 A HN 0.630 nan 8.150 nan 0.000 0.487 117 P HA -0.175 nan 4.420 nan 0.000 0.220 117 P C 0.845 178.201 177.300 0.095 0.000 1.148 117 P CA 1.368 64.531 63.100 0.105 0.000 0.803 117 P CB 0.125 31.898 31.700 0.123 0.000 0.782 118 E N -0.118 120.112 120.200 0.051 0.000 2.427 118 E HA -0.073 4.277 4.350 0.000 0.000 0.196 118 E C 0.921 177.544 176.600 0.040 0.000 1.028 118 E CA 0.544 56.968 56.400 0.041 0.000 0.864 118 E CB -0.876 28.839 29.700 0.026 0.000 0.813 118 E HN 0.351 nan 8.360 nan 0.000 0.514 119 N N 1.085 119.809 118.700 0.039 0.000 2.270 119 N HA 0.100 4.840 4.740 0.000 0.000 0.198 119 N C -0.389 175.150 175.510 0.048 0.000 1.117 119 N CA 0.056 53.126 53.050 0.032 0.000 0.845 119 N CB 1.413 39.910 38.487 0.016 0.000 0.980 119 N HN -0.024 nan 8.380 nan 0.000 0.486 120 V N 1.014 120.976 119.914 0.081 0.000 2.581 120 V HA 0.675 4.795 4.120 0.000 0.000 0.303 120 V C -0.144 176.017 176.094 0.113 0.000 1.041 120 V CA -0.963 61.410 62.300 0.120 0.000 0.907 120 V CB 1.676 33.638 31.823 0.231 0.000 0.994 120 V HN 0.072 nan 8.190 nan 0.000 0.442 121 A N 3.916 126.801 122.820 0.107 0.000 2.343 121 A HA 0.758 5.078 4.320 0.000 0.000 0.308 121 A C -1.553 176.105 177.584 0.123 0.000 1.092 121 A CA -0.480 51.617 52.037 0.100 0.000 0.751 121 A CB 0.916 19.956 19.000 0.067 0.000 1.203 121 A HN 0.806 nan 8.150 nan 0.000 0.452 122 Y N 2.282 122.584 120.300 0.003 0.000 2.377 122 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 122 Y C -0.637 175.276 175.900 0.022 0.000 1.011 122 Y CA -0.453 57.642 58.100 -0.008 0.000 1.093 122 Y CB 1.884 40.293 38.460 -0.084 0.000 1.201 122 Y HN 0.456 nan 8.280 nan 0.000 0.455 123 V N 6.237 125.971 119.914 -0.301 0.000 2.357 123 V HA 0.683 4.803 4.120 0.000 0.000 0.284 123 V C 0.284 176.296 176.094 -0.138 0.000 1.018 123 V CA -0.268 61.960 62.300 -0.120 0.000 0.841 123 V CB 0.764 32.524 31.823 -0.105 0.000 0.991 123 V HN 0.961 nan 8.190 nan 0.000 0.437 124 G N 2.522 111.413 108.800 0.151 0.000 2.788 124 G HA2 0.674 4.635 3.960 0.000 0.000 0.293 124 G HA3 0.674 4.635 3.960 0.000 0.000 0.293 124 G C -0.124 174.856 174.900 0.133 0.000 1.305 124 G CA 0.122 45.366 45.100 0.240 0.000 1.005 124 G HN 0.636 nan 8.290 nan 0.000 0.496 125 D N -2.054 118.422 120.400 0.128 0.000 2.345 125 D HA 0.093 4.733 4.640 0.000 0.000 0.290 125 D C -0.595 175.762 176.300 0.095 0.000 1.107 125 D CA 0.087 54.139 54.000 0.087 0.000 0.836 125 D CB 0.902 41.738 40.800 0.060 0.000 1.406 125 D HN 0.257 nan 8.370 nan 0.000 0.532 126 D N -0.030 120.426 120.400 0.093 0.000 2.614 126 D HA 0.376 5.016 4.640 0.000 0.000 0.264 126 D C 1.341 177.657 176.300 0.027 0.000 1.092 126 D CA -0.668 53.361 54.000 0.047 0.000 1.071 126 D CB 2.322 43.136 40.800 0.023 0.000 1.443 126 D HN -0.146 nan 8.370 nan 0.000 0.528 127 L N 0.952 122.135 121.223 -0.066 0.000 2.275 127 L HA -0.021 4.319 4.340 0.000 0.000 0.215 127 L C 2.251 179.141 176.870 0.032 0.000 1.119 127 L CA 0.433 55.247 54.840 -0.044 0.000 0.790 127 L CB -0.186 41.783 42.059 -0.150 0.000 0.919 127 L HN 0.407 nan 8.230 nan 0.000 0.443 128 I N -0.035 120.543 120.570 0.014 0.000 2.614 128 I HA -0.233 3.937 4.170 0.000 0.000 0.258 128 I C 1.703 177.825 176.117 0.009 0.000 1.189 128 I CA 1.469 62.778 61.300 0.015 0.000 1.462 128 I CB -0.234 37.773 38.000 0.012 0.000 1.092 128 I HN 0.183 nan 8.210 nan 0.000 0.442 129 D N -0.551 119.879 120.400 0.049 0.000 2.347 129 D HA -0.174 4.466 4.640 0.000 0.000 0.213 129 D C 1.702 177.951 176.300 -0.086 0.000 0.985 129 D CA 0.435 54.437 54.000 0.003 0.000 0.879 129 D CB -0.313 40.619 40.800 0.220 0.000 0.919 129 D HN 0.593 nan 8.370 nan 0.000 0.526 130 W N 2.083 123.287 121.300 -0.159 0.000 2.379 130 W HA -0.097 4.563 4.660 0.000 0.000 0.307 130 W C -1.243 175.150 176.519 -0.211 0.000 1.200 130 W CA 0.706 57.957 57.345 -0.157 0.000 1.297 130 W CB -0.917 28.485 29.460 -0.097 0.000 1.140 130 W HN -0.010 nan 8.180 nan 0.000 0.507 131 P HA -0.227 nan 4.420 nan 0.000 0.217 131 P C 1.722 178.640 177.300 -0.637 0.000 1.151 131 P CA 2.275 65.070 63.100 -0.507 0.000 0.849 131 P CB -0.266 31.275 31.700 -0.265 0.000 0.787 132 V N -1.504 117.996 119.914 -0.689 0.000 2.323 132 V HA -0.186 3.934 4.120 0.000 0.000 0.244 132 V C 2.406 177.952 176.094 -0.914 0.000 1.041 132 V CA 1.707 63.447 62.300 -0.934 0.000 1.025 132 V CB -1.189 29.966 31.823 -1.112 0.000 0.656 132 V HN 0.065 nan 8.190 nan 0.000 0.451 133 M N -0.204 118.926 119.600 -0.783 0.000 2.267 133 M HA -0.218 4.262 4.480 0.000 0.000 0.263 133 M C 2.183 178.074 176.300 -0.683 0.000 1.063 133 M CA 1.659 56.656 55.300 -0.506 0.000 1.090 133 M CB -0.354 32.178 32.600 -0.112 0.000 1.392 133 M HN 0.397 nan 8.290 nan 0.000 0.422 134 E N 0.324 119.828 120.200 -1.159 0.000 2.204 134 E HA -0.174 4.176 4.350 0.000 0.000 0.194 134 E C 1.512 177.816 176.600 -0.494 0.000 0.989 134 E CA 0.998 56.749 56.400 -1.082 0.000 0.824 134 E CB 0.270 29.233 29.700 -1.229 0.000 0.756 134 E HN 0.468 nan 8.360 nan 0.000 0.477 135 K N 0.012 120.145 120.400 -0.445 0.000 2.335 135 K HA 0.073 4.393 4.320 0.000 0.000 0.195 135 K C 0.684 177.214 176.600 -0.117 0.000 1.058 135 K CA 0.316 56.466 56.287 -0.228 0.000 0.988 135 K CB 0.904 33.305 32.500 -0.166 0.000 0.880 135 K HN 0.015 nan 8.250 nan 0.000 0.513 136 V N -0.917 118.884 119.914 -0.187 0.000 3.051 136 V HA 0.222 4.342 4.120 0.000 0.000 0.306 136 V C 1.339 177.436 176.094 0.004 0.000 1.083 136 V CA 0.052 62.331 62.300 -0.036 0.000 1.104 136 V CB 1.035 32.831 31.823 -0.045 0.000 1.027 136 V HN 0.250 nan 8.190 nan 0.000 0.483 137 G N 1.963 110.790 108.800 0.046 0.000 2.422 137 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 137 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 137 G C 0.351 175.279 174.900 0.046 0.000 1.140 137 G CA 0.945 46.070 45.100 0.041 0.000 0.775 137 G HN 0.789 nan 8.290 nan 0.000 0.545 138 L N 1.842 123.100 121.223 0.058 0.000 2.442 138 L HA 0.474 4.814 4.340 0.000 0.000 0.261 138 L C -0.026 176.905 176.870 0.102 0.000 1.000 138 L CA -0.850 54.035 54.840 0.076 0.000 0.882 138 L CB 1.624 43.722 42.059 0.066 0.000 1.207 138 L HN 0.041 nan 8.230 nan 0.000 0.443 139 S N 3.435 119.205 115.700 0.116 0.000 2.489 139 S HA 0.778 5.248 4.470 0.000 0.000 0.277 139 S C -0.256 174.453 174.600 0.181 0.000 1.230 139 S CA -0.654 57.641 58.200 0.158 0.000 1.053 139 S CB 1.322 64.635 63.200 0.189 0.000 0.955 139 S HN 0.333 nan 8.310 nan 0.000 0.488 140 V N 2.100 122.122 119.914 0.180 0.000 2.540 140 V HA 0.807 4.928 4.120 0.000 0.000 0.302 140 V C 0.119 176.279 176.094 0.109 0.000 1.035 140 V CA -0.793 61.595 62.300 0.145 0.000 0.873 140 V CB 1.446 33.355 31.823 0.145 0.000 0.992 140 V HN 1.169 nan 8.190 nan 0.000 0.428 141 A N 3.951 126.797 122.820 0.043 0.000 2.330 141 A HA 0.860 5.180 4.320 0.000 0.000 0.327 141 A C -0.174 177.382 177.584 -0.047 0.000 1.155 141 A CA -0.619 51.430 52.037 0.019 0.000 0.803 141 A CB 1.529 20.536 19.000 0.012 0.000 1.208 141 A HN 1.337 nan 8.150 nan 0.000 0.477 142 V N 0.412 120.310 119.914 -0.026 0.000 3.096 142 V HA 0.479 4.599 4.120 0.000 0.000 0.306 142 V C 1.503 177.558 176.094 -0.065 0.000 1.088 142 V CA 0.289 62.559 62.300 -0.049 0.000 1.129 142 V CB 0.150 31.960 31.823 -0.021 0.000 1.014 142 V HN 1.448 nan 8.190 nan 0.000 0.486 143 A N 2.112 124.887 122.820 -0.075 0.000 1.917 143 A HA -0.170 4.150 4.320 0.000 0.000 0.219 143 A C 1.446 178.999 177.584 -0.052 0.000 1.182 143 A CA 1.942 53.936 52.037 -0.072 0.000 0.633 143 A CB -0.792 18.174 19.000 -0.056 0.000 0.819 143 A HN 1.177 nan 8.150 nan 0.000 0.448 144 D N -0.753 119.625 120.400 -0.036 0.000 2.738 144 D HA 0.512 5.152 4.640 0.000 0.000 0.246 144 D C 0.314 176.603 176.300 -0.017 0.000 1.270 144 D CA 0.301 54.283 54.000 -0.030 0.000 0.833 144 D CB -0.538 40.248 40.800 -0.023 0.000 1.040 144 D HN 0.373 nan 8.370 nan 0.000 0.487 145 A N 0.402 123.214 122.820 -0.013 0.000 2.310 145 A HA 0.135 4.455 4.320 0.000 0.000 0.260 145 A C 0.375 177.974 177.584 0.025 0.000 1.112 145 A CA -0.430 51.619 52.037 0.020 0.000 0.804 145 A CB 0.046 19.061 19.000 0.025 0.000 1.081 145 A HN 0.524 nan 8.150 nan 0.000 0.499 146 H N 0.615 119.671 119.070 -0.024 0.000 2.964 146 H HA 0.050 4.606 4.556 0.000 0.000 0.328 146 H C -1.672 173.627 175.328 -0.049 0.000 1.030 146 H CA -0.942 55.087 56.048 -0.032 0.000 1.445 146 H CB 0.833 30.578 29.762 -0.027 0.000 1.449 146 H HN 0.212 nan 8.280 nan 0.000 0.581 147 P HA -0.144 nan 4.420 nan 0.000 0.220 147 P C 1.426 178.681 177.300 -0.075 0.000 1.144 147 P CA 1.081 64.063 63.100 -0.197 0.000 0.800 147 P CB 0.182 31.721 31.700 -0.268 0.000 0.772 148 L N -2.385 118.889 121.223 0.084 0.000 2.446 148 L HA 0.023 4.363 4.340 0.000 0.000 0.219 148 L C 2.027 178.861 176.870 -0.060 0.000 1.116 148 L CA 0.328 55.201 54.840 0.056 0.000 0.844 148 L CB -0.325 41.814 42.059 0.134 0.000 0.970 148 L HN -0.006 nan 8.230 nan 0.000 0.457 149 L N -0.465 120.749 121.223 -0.014 0.000 2.298 149 L HA 0.054 4.394 4.340 0.000 0.000 0.209 149 L C 2.166 178.973 176.870 -0.106 0.000 1.084 149 L CA 1.201 55.977 54.840 -0.106 0.000 0.816 149 L CB 0.002 42.061 42.059 0.001 0.000 0.967 149 L HN 0.048 nan 8.230 nan 0.000 0.460 150 I N 0.873 121.404 120.570 -0.064 0.000 2.151 150 I HA -0.222 3.948 4.170 0.000 0.000 0.243 150 I C -0.492 175.576 176.117 -0.081 0.000 1.080 150 I CA 1.373 62.633 61.300 -0.066 0.000 1.339 150 I CB -1.531 36.430 38.000 -0.066 0.000 1.039 150 I HN 0.300 nan 8.210 nan 0.000 0.409 151 P HA 0.010 nan 4.420 nan 0.000 0.245 151 P C 1.148 178.378 177.300 -0.116 0.000 1.212 151 P CA 0.854 63.900 63.100 -0.091 0.000 0.774 151 P CB 0.013 31.660 31.700 -0.089 0.000 0.999 152 R N -0.420 119.963 120.500 -0.194 0.000 2.189 152 R HA 0.284 4.624 4.340 0.000 0.000 0.203 152 R C 1.044 177.327 176.300 -0.028 0.000 1.012 152 R CA 0.114 56.041 56.100 -0.288 0.000 1.015 152 R CB -0.160 29.607 30.300 -0.889 0.000 0.938 152 R HN 0.106 nan 8.270 nan 0.000 0.472 153 A N 1.284 124.122 122.820 0.030 0.000 2.386 153 A HA 0.048 4.368 4.320 0.000 0.000 0.248 153 A C 0.208 177.866 177.584 0.122 0.000 1.082 153 A CA -0.379 51.742 52.037 0.141 0.000 0.789 153 A CB 0.382 19.446 19.000 0.108 0.000 1.025 153 A HN 0.072 nan 8.150 nan 0.000 0.490 154 D N -0.990 119.505 120.400 0.157 0.000 2.144 154 D HA -0.027 4.613 4.640 0.000 0.000 0.200 154 D C -0.271 176.150 176.300 0.203 0.000 0.978 154 D CA 1.967 56.057 54.000 0.151 0.000 0.833 154 D CB 0.019 40.903 40.800 0.140 0.000 0.961 154 D HN 0.525 nan 8.370 nan 0.000 0.470 155 Y N 0.241 120.568 120.300 0.045 0.000 2.457 155 Y HA 0.384 4.934 4.550 0.000 0.000 0.343 155 Y C -1.382 174.531 175.900 0.022 0.000 0.994 155 Y CA -1.082 57.035 58.100 0.028 0.000 1.031 155 Y CB 1.600 40.072 38.460 0.020 0.000 1.246 155 Y HN -0.394 nan 8.280 nan 0.000 0.449 156 V N 5.315 124.830 119.914 -0.665 0.000 2.417 156 V HA 0.371 4.491 4.120 0.000 0.000 0.291 156 V C 0.069 175.574 176.094 -0.981 0.000 1.024 156 V CA -0.618 61.328 62.300 -0.591 0.000 0.861 156 V CB 1.428 33.079 31.823 -0.288 0.000 0.985 156 V HN 0.900 nan 8.190 nan 0.000 0.436 157 T N 2.409 116.580 114.554 -0.638 0.000 2.860 157 T HA 0.274 4.624 4.350 0.000 0.000 0.299 157 T C 0.950 175.509 174.700 -0.234 0.000 1.045 157 T CA -0.242 61.605 62.100 -0.423 0.000 1.071 157 T CB 1.176 69.931 68.868 -0.188 0.000 0.985 157 T HN 0.524 nan 8.240 nan 0.000 0.537 158 R N 0.355 120.789 120.500 -0.110 0.000 2.112 158 R HA 0.285 4.625 4.340 0.000 0.000 0.216 158 R C 0.611 176.908 176.300 -0.004 0.000 1.080 158 R CA 0.450 56.538 56.100 -0.020 0.000 0.996 158 R CB -0.101 30.248 30.300 0.082 0.000 0.902 158 R HN 0.611 nan 8.270 nan 0.000 0.449 159 I N 1.319 121.882 120.570 -0.011 0.000 2.474 159 I HA 0.235 4.405 4.170 0.000 0.000 0.287 159 I C 0.628 176.734 176.117 -0.017 0.000 1.048 159 I CA -1.058 60.248 61.300 0.009 0.000 1.383 159 I CB 0.552 38.569 38.000 0.029 0.000 1.412 159 I HN 0.073 nan 8.210 nan 0.000 0.531 160 A N 4.745 127.562 122.820 -0.003 0.000 2.366 160 A HA 0.552 4.872 4.320 0.000 0.000 0.249 160 A C 0.821 178.403 177.584 -0.002 0.000 1.084 160 A CA -0.112 51.919 52.037 -0.009 0.000 0.794 160 A CB -0.017 18.980 19.000 -0.005 0.000 1.034 160 A HN 0.913 nan 8.150 nan 0.000 0.491 161 G N -0.862 107.936 108.800 -0.004 0.000 2.305 161 G HA2 0.498 4.458 3.960 0.000 0.000 0.243 161 G HA3 0.498 4.458 3.960 0.000 0.000 0.243 161 G C 1.193 176.098 174.900 0.008 0.000 1.288 161 G CA 0.528 45.630 45.100 0.003 0.000 0.901 161 G HN 2.310 nan 8.290 nan 0.000 0.516 162 G N 0.539 109.350 108.800 0.019 0.000 2.184 162 G HA2 -0.018 3.942 3.960 0.000 0.000 0.264 162 G HA3 -0.018 3.942 3.960 0.000 0.000 0.264 162 G C 1.023 175.942 174.900 0.032 0.000 0.975 162 G CA 1.210 46.323 45.100 0.023 0.000 0.642 162 G HN 1.686 nan 8.290 nan 0.000 0.536 163 R N -0.209 120.311 120.500 0.033 0.000 2.476 163 R HA 0.736 5.076 4.340 0.000 0.000 0.276 163 R C 1.996 178.327 176.300 0.051 0.000 0.941 163 R CA 1.583 57.706 56.100 0.038 0.000 1.088 163 R CB -0.022 30.296 30.300 0.030 0.000 1.216 163 R HN 2.213 nan 8.270 nan 0.000 0.533 164 G N -1.739 107.093 108.800 0.053 0.000 2.148 164 G HA2 0.170 4.130 3.960 0.000 0.000 0.120 164 G HA3 0.170 4.130 3.960 0.000 0.000 0.120 164 G C 1.148 176.067 174.900 0.031 0.000 1.034 164 G CA 0.424 45.563 45.100 0.065 0.000 0.710 164 G HN 1.131 nan 8.290 nan 0.000 0.495 165 A N -0.187 122.638 122.820 0.008 0.000 1.898 165 A HA 0.317 4.637 4.320 0.000 0.000 0.216 165 A C 2.515 180.080 177.584 -0.032 0.000 1.181 165 A CA 2.450 54.468 52.037 -0.031 0.000 0.620 165 A CB -0.373 18.613 19.000 -0.023 0.000 0.819 165 A HN 1.027 nan 8.150 nan 0.000 0.442 166 V N 0.290 120.206 119.914 0.004 0.000 2.343 166 V HA -0.246 3.874 4.120 0.000 0.000 0.247 166 V C 2.660 178.766 176.094 0.020 0.000 1.051 166 V CA 2.331 64.639 62.300 0.013 0.000 1.036 166 V CB -0.864 30.980 31.823 0.035 0.000 0.654 166 V HN 0.665 nan 8.190 nan 0.000 0.451 167 R N 0.996 121.521 120.500 0.043 0.000 2.083 167 R HA -0.227 4.113 4.340 0.000 0.000 0.237 167 R C 2.238 178.556 176.300 0.030 0.000 1.137 167 R CA 2.346 58.495 56.100 0.082 0.000 0.951 167 R CB -0.729 29.651 30.300 0.133 0.000 0.851 167 R HN 0.664 nan 8.270 nan 0.000 0.434 168 E N -0.604 119.509 120.200 -0.146 0.000 2.085 168 E HA -0.164 4.186 4.350 0.000 0.000 0.194 168 E C 1.748 178.221 176.600 -0.212 0.000 0.994 168 E CA 1.796 57.876 56.400 -0.534 0.000 0.801 168 E CB 0.015 29.208 29.700 -0.845 0.000 0.743 168 E HN 0.244 nan 8.360 nan 0.000 0.453 169 V N 0.546 120.414 119.914 -0.077 0.000 2.295 169 V HA -0.333 3.787 4.120 0.000 0.000 0.246 169 V C 2.588 178.684 176.094 0.003 0.000 1.049 169 V CA 1.696 63.995 62.300 -0.002 0.000 1.024 169 V CB -0.549 31.288 31.823 0.025 0.000 0.648 169 V HN 0.546 nan 8.190 nan 0.000 0.447 170 C N 0.220 119.532 119.300 0.020 0.000 2.429 170 C HA -0.161 4.299 4.460 0.000 0.000 0.277 170 C C 2.533 177.559 174.990 0.060 0.000 1.262 170 C CA 1.002 60.046 59.018 0.042 0.000 1.733 170 C CB -1.087 26.690 27.740 0.061 0.000 2.010 170 C HN 0.598 nan 8.230 nan 0.000 0.483 171 D N 0.492 120.947 120.400 0.092 0.000 2.178 171 D HA -0.094 4.546 4.640 0.000 0.000 0.201 171 D C 1.872 178.228 176.300 0.094 0.000 0.980 171 D CA 0.761 54.845 54.000 0.139 0.000 0.842 171 D CB -0.479 40.497 40.800 0.293 0.000 0.948 171 D HN 0.378 nan 8.370 nan 0.000 0.472 172 L N 0.429 121.675 121.223 0.037 0.000 2.027 172 L HA -0.062 4.278 4.340 0.000 0.000 0.206 172 L C 2.080 178.937 176.870 -0.022 0.000 1.074 172 L CA 1.369 56.195 54.840 -0.023 0.000 0.745 172 L CB -0.524 41.459 42.059 -0.127 0.000 0.898 172 L HN -0.025 nan 8.230 nan 0.000 0.433 173 L N -1.167 120.050 121.223 -0.010 0.000 2.046 173 L HA -0.223 4.117 4.340 0.000 0.000 0.208 173 L C 2.550 179.425 176.870 0.009 0.000 1.077 173 L CA 1.248 56.086 54.840 -0.003 0.000 0.747 173 L CB -0.700 41.362 42.059 0.006 0.000 0.896 173 L HN 0.296 nan 8.230 nan 0.000 0.432 174 L N -0.644 120.592 121.223 0.023 0.000 2.046 174 L HA -0.220 4.120 4.340 0.000 0.000 0.208 174 L C 2.536 179.421 176.870 0.026 0.000 1.077 174 L CA 0.787 55.644 54.840 0.028 0.000 0.747 174 L CB -0.373 41.713 42.059 0.045 0.000 0.896 174 L HN 0.242 nan 8.230 nan 0.000 0.432 175 L N -0.100 121.140 121.223 0.028 0.000 2.109 175 L HA -0.068 4.272 4.340 0.000 0.000 0.207 175 L C 2.574 179.449 176.870 0.008 0.000 1.086 175 L CA 1.862 56.715 54.840 0.022 0.000 0.760 175 L CB -0.633 41.444 42.059 0.029 0.000 0.910 175 L HN 0.123 nan 8.230 nan 0.000 0.437 176 A N -1.140 121.679 122.820 -0.001 0.000 1.933 176 A HA -0.219 4.101 4.320 0.000 0.000 0.218 176 A C 2.155 179.738 177.584 -0.001 0.000 1.175 176 A CA 1.724 53.756 52.037 -0.008 0.000 0.628 176 A CB -0.476 18.512 19.000 -0.019 0.000 0.814 176 A HN 0.655 nan 8.150 nan 0.000 0.444 177 Q N -1.726 118.075 119.800 0.003 0.000 2.425 177 Q HA 0.268 4.608 4.340 0.000 0.000 0.204 177 Q C 0.944 176.948 176.000 0.007 0.000 0.933 177 Q CA 0.326 56.132 55.803 0.005 0.000 0.939 177 Q CB 0.199 28.941 28.738 0.007 0.000 1.044 177 Q HN 0.857 nan 8.270 nan 0.000 0.513 178 G N 1.676 110.481 108.800 0.009 0.000 2.198 178 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 178 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 178 G C 0.395 175.303 174.900 0.013 0.000 1.042 178 G CA 0.501 45.608 45.100 0.011 0.000 0.791 178 G HN 0.316 nan 8.290 nan 0.000 0.502 179 K N -1.054 119.356 120.400 0.016 0.000 2.374 179 K HA 0.370 4.690 4.320 0.000 0.000 0.202 179 K C 2.132 178.747 176.600 0.026 0.000 1.040 179 K CA -0.042 56.255 56.287 0.017 0.000 1.085 179 K CB 0.372 32.881 32.500 0.014 0.000 0.873 179 K HN 0.266 nan 8.250 nan 0.000 0.539 180 L N 1.828 123.070 121.223 0.031 0.000 2.017 180 L HA -0.162 4.178 4.340 0.000 0.000 0.208 180 L C 1.185 178.082 176.870 0.045 0.000 1.073 180 L CA 2.067 56.934 54.840 0.045 0.000 0.745 180 L CB -0.152 41.935 42.059 0.046 0.000 0.894 180 L HN 0.066 nan 8.230 nan 0.000 0.432 181 D N -0.678 119.741 120.400 0.033 0.000 2.178 181 D HA -0.125 4.515 4.640 0.000 0.000 0.201 181 D C 1.501 177.820 176.300 0.031 0.000 0.980 181 D CA 1.051 55.069 54.000 0.030 0.000 0.842 181 D CB 0.078 40.891 40.800 0.021 0.000 0.948 181 D HN 0.370 nan 8.370 nan 0.000 0.472 182 E N -0.193 120.022 120.200 0.026 0.000 2.501 182 E HA 0.268 4.618 4.350 0.000 0.000 0.200 182 E C -0.186 176.426 176.600 0.020 0.000 1.016 182 E CA -0.135 56.278 56.400 0.021 0.000 0.921 182 E CB 0.553 30.261 29.700 0.014 0.000 1.034 182 E HN 0.104 nan 8.360 nan 0.000 0.468 183 A N 1.841 124.679 122.820 0.030 0.000 2.409 183 A HA 0.270 4.590 4.320 0.000 0.000 0.267 183 A C 0.201 177.792 177.584 0.012 0.000 1.127 183 A CA -0.055 51.994 52.037 0.020 0.000 0.795 183 A CB 0.389 19.413 19.000 0.040 0.000 1.061 183 A HN -0.172 nan 8.150 nan 0.000 0.502 184 K N 1.901 122.276 120.400 -0.041 0.000 2.323 184 K HA 0.664 4.984 4.320 0.000 0.000 0.259 184 K C 0.015 176.484 176.600 -0.219 0.000 0.947 184 K CA -0.149 56.090 56.287 -0.079 0.000 0.819 184 K CB 2.142 34.617 32.500 -0.042 0.000 1.109 184 K HN 0.898 nan 8.250 nan 0.000 0.429 185 G N 1.400 109.931 108.800 -0.448 0.000 2.727 185 G HA2 0.513 4.473 3.960 0.000 0.000 0.289 185 G HA3 0.513 4.473 3.960 0.000 0.000 0.289 185 G C -1.519 173.020 174.900 -0.601 0.000 1.418 185 G CA -0.480 44.201 45.100 -0.699 0.000 0.818 185 G HN 0.312 nan 8.290 nan 0.000 0.486 186 Q N -0.233 119.338 119.800 -0.382 0.000 2.333 186 Q HA 0.557 4.897 4.340 0.000 0.000 0.267 186 Q C -0.063 176.023 176.000 0.143 0.000 1.012 186 Q CA -0.507 55.264 55.803 -0.053 0.000 0.824 186 Q CB 2.071 30.790 28.738 -0.031 0.000 1.290 186 Q HN 0.460 nan 8.270 nan 0.000 0.449 187 S N 3.799 119.691 115.700 0.320 0.000 3.829 187 S HA 0.350 4.821 4.470 0.000 0.000 0.250 187 S C -0.177 174.503 174.600 0.133 0.000 1.263 187 S CA -0.233 58.132 58.200 0.275 0.000 0.955 187 S CB -1.187 62.123 63.200 0.184 0.000 1.611 187 S HN 0.505 nan 8.310 nan 0.000 0.483 188 I N 0.000 120.633 120.570 0.105 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.333 61.300 0.055 0.000 1.566 188 I CB 0.000 38.014 38.000 0.023 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494