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 1vq1_1_A DATA FIRST_RESID 12 DATA SEQUENCE RKIWSLIRDC SGKLEGVTET SVLEVLLIVS RVLGIRKEDL FLKDLGVSPT DATA SEQUENCE EEKRILELVE KRASGYPLHY ILGEKEFXGL SFLVEEGVFV PRPETEELVE DATA SEQUENCE LALELIRKYG IKTVADIGTG SGAIGVSVAK FSDAIVFATD VSSKAVEIAR DATA SEQUENCE KNAERHGVSD RFFVRKGEFL EPFKEKFASI EXILSNPPYV KSSAHXXXXX DATA SEQUENCE LFEPPEALFG GEDGLDFYRE FFGRYDTSGK IVLXEIGEDQ VEELKKIVSD DATA SEQUENCE TVFLKDSAGK YRFLLLNRRS S 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.286 176.300 -0.023 0.000 0.893 12 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 12 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 13 K N 2.772 123.170 120.400 -0.003 0.000 2.366 13 K HA -0.016 4.291 4.320 -0.021 0.000 0.272 13 K C 0.720 177.312 176.600 -0.015 0.000 1.151 13 K CA 0.940 57.236 56.287 0.015 0.000 1.173 13 K CB -1.034 31.492 32.500 0.043 0.000 0.853 13 K HN 0.425 nan 8.250 nan 0.000 0.473 14 I N 0.631 121.160 120.570 -0.069 0.000 2.208 14 I HA -0.216 3.941 4.170 -0.021 0.000 0.245 14 I C 1.736 177.691 176.117 -0.271 0.000 1.097 14 I CA 1.775 62.939 61.300 -0.227 0.000 1.363 14 I CB 0.104 37.872 38.000 -0.386 0.000 1.051 14 I HN 0.892 nan 8.210 nan 0.000 0.413 15 W N -0.220 121.065 121.300 -0.024 0.000 2.576 15 W HA -0.051 4.598 4.660 -0.017 0.000 0.270 15 W C 2.969 179.479 176.519 -0.014 0.000 1.255 15 W CA 0.868 58.200 57.345 -0.021 0.000 1.314 15 W CB -0.335 29.120 29.460 -0.009 0.000 1.101 15 W HN 0.062 nan 8.180 nan 0.000 0.595 16 S N 0.717 116.530 115.700 0.187 0.000 2.370 16 S HA -0.212 4.245 4.470 -0.021 0.000 0.226 16 S C 1.932 176.565 174.600 0.056 0.000 1.033 16 S CA 1.552 59.815 58.200 0.104 0.000 1.011 16 S CB -0.549 62.693 63.200 0.070 0.000 0.852 16 S HN 0.159 nan 8.310 nan 0.000 0.457 17 L N 1.779 123.008 121.223 0.011 0.000 2.012 17 L HA 0.038 4.365 4.340 -0.021 0.000 0.210 17 L C 2.074 178.931 176.870 -0.021 0.000 1.073 17 L CA 1.767 56.593 54.840 -0.024 0.000 0.748 17 L CB -0.962 41.055 42.059 -0.069 0.000 0.891 17 L HN 0.429 nan 8.230 nan 0.000 0.431 18 I N -0.744 119.808 120.570 -0.030 0.000 2.264 18 I HA -0.324 3.833 4.170 -0.021 0.000 0.248 18 I C 2.755 178.902 176.117 0.051 0.000 1.111 18 I CA 1.445 62.738 61.300 -0.011 0.000 1.382 18 I CB -0.324 37.669 38.000 -0.012 0.000 1.060 18 I HN 0.320 nan 8.210 nan 0.000 0.418 19 R N 0.867 121.418 120.500 0.085 0.000 2.062 19 R HA -0.185 4.142 4.340 -0.021 0.000 0.231 19 R C 1.893 178.216 176.300 0.039 0.000 1.136 19 R CA 1.996 58.139 56.100 0.072 0.000 0.948 19 R CB -0.173 30.175 30.300 0.080 0.000 0.845 19 R HN 0.246 nan 8.270 nan 0.000 0.430 20 D N 0.002 120.419 120.400 0.028 0.000 2.158 20 D HA -0.192 4.436 4.640 -0.021 0.000 0.197 20 D C 1.890 178.193 176.300 0.005 0.000 0.995 20 D CA 1.419 55.428 54.000 0.014 0.000 0.846 20 D CB -0.398 40.406 40.800 0.007 0.000 0.941 20 D HN 0.358 nan 8.370 nan 0.000 0.456 21 C N -0.186 119.114 119.300 0.000 0.000 2.475 21 C HA -0.012 4.435 4.460 -0.021 0.000 0.279 21 C C 2.890 177.878 174.990 -0.003 0.000 1.322 21 C CA 0.485 59.498 59.018 -0.009 0.000 1.734 21 C CB -0.851 26.875 27.740 -0.023 0.000 2.005 21 C HN 0.366 nan 8.230 nan 0.000 0.495 22 S N 1.643 117.347 115.700 0.008 0.000 2.380 22 S HA -0.185 4.272 4.470 -0.021 0.000 0.229 22 S C 2.083 176.687 174.600 0.007 0.000 1.050 22 S CA 2.522 60.729 58.200 0.012 0.000 1.100 22 S CB -0.939 62.278 63.200 0.028 0.000 0.984 22 S HN 0.625 nan 8.310 nan 0.000 0.434 23 G N 1.134 109.940 108.800 0.010 0.000 2.503 23 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.221 23 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.221 23 G C 1.461 176.362 174.900 0.002 0.000 1.131 23 G CA 1.068 46.173 45.100 0.007 0.000 0.756 23 G HN 0.666 nan 8.290 nan 0.000 0.572 24 K N -0.211 120.188 120.400 -0.002 0.000 2.442 24 K HA 0.128 4.435 4.320 -0.021 0.000 0.198 24 K C 1.332 177.927 176.600 -0.009 0.000 1.042 24 K CA 0.364 56.647 56.287 -0.005 0.000 0.958 24 K CB -0.046 32.448 32.500 -0.010 0.000 0.766 24 K HN 0.351 nan 8.250 nan 0.000 0.474 25 L N 0.208 121.425 121.223 -0.009 0.000 3.014 25 L HA 0.144 4.471 4.340 -0.021 0.000 0.263 25 L C 1.151 178.015 176.870 -0.010 0.000 1.207 25 L CA -0.168 54.663 54.840 -0.015 0.000 1.017 25 L CB 0.237 42.282 42.059 -0.022 0.000 1.360 25 L HN 0.040 nan 8.230 nan 0.000 0.560 26 E N 1.209 121.407 120.200 -0.003 0.000 2.208 26 E HA -0.060 4.277 4.350 -0.021 0.000 0.193 26 E C 1.848 178.450 176.600 0.003 0.000 0.988 26 E CA 1.141 57.542 56.400 0.002 0.000 0.828 26 E CB 0.272 29.975 29.700 0.005 0.000 0.763 26 E HN 0.518 nan 8.360 nan 0.000 0.478 27 G N 0.594 109.396 108.800 0.003 0.000 3.141 27 G HA2 0.139 4.086 3.960 -0.021 0.000 0.218 27 G HA3 0.139 4.086 3.960 -0.021 0.000 0.218 27 G C 1.322 176.225 174.900 0.005 0.000 1.170 27 G CA -0.015 45.090 45.100 0.007 0.000 0.769 27 G HN 0.093 nan 8.290 nan 0.000 0.546 28 V N -1.014 118.897 119.914 -0.006 0.000 3.219 28 V HA 0.312 4.419 4.120 -0.021 0.000 0.240 28 V C 0.819 176.900 176.094 -0.022 0.000 1.222 28 V CA 1.009 63.298 62.300 -0.018 0.000 1.181 28 V CB 0.840 32.640 31.823 -0.039 0.000 0.941 28 V HN 0.242 nan 8.190 nan 0.000 0.471 29 T N -1.061 113.482 114.554 -0.018 0.000 2.923 29 T HA 0.352 4.689 4.350 -0.021 0.000 0.311 29 T C 0.168 174.865 174.700 -0.005 0.000 1.183 29 T CA -0.310 61.780 62.100 -0.016 0.000 1.020 29 T CB 2.585 71.435 68.868 -0.029 0.000 1.165 29 T HN 0.246 nan 8.240 nan 0.000 0.482 30 E N 1.220 121.420 120.200 -0.000 0.000 2.158 30 E HA 0.002 4.339 4.350 -0.021 0.000 0.191 30 E C 0.828 177.432 176.600 0.007 0.000 0.982 30 E CA 1.076 57.480 56.400 0.005 0.000 0.823 30 E CB 0.137 29.842 29.700 0.008 0.000 0.766 30 E HN 0.756 nan 8.360 nan 0.000 0.468 31 T N -0.651 113.906 114.554 0.005 0.000 3.540 31 T HA 0.180 4.517 4.350 -0.021 0.000 0.269 31 T C 1.070 175.772 174.700 0.004 0.000 1.481 31 T CA -0.216 61.889 62.100 0.009 0.000 1.224 31 T CB 0.413 69.288 68.868 0.013 0.000 1.192 31 T HN -0.058 nan 8.240 nan 0.000 0.756 32 S N 0.902 116.605 115.700 0.005 0.000 2.383 32 S HA -0.094 4.363 4.470 -0.021 0.000 0.227 32 S C 1.894 176.498 174.600 0.006 0.000 1.026 32 S CA 0.738 58.937 58.200 -0.001 0.000 0.981 32 S CB -0.677 62.524 63.200 0.002 0.000 0.818 32 S HN 0.478 nan 8.310 nan 0.000 0.472 33 V N 2.246 122.174 119.914 0.023 0.000 2.307 33 V HA -0.097 4.010 4.120 -0.021 0.000 0.245 33 V C 2.409 178.527 176.094 0.039 0.000 1.045 33 V CA 1.574 63.900 62.300 0.042 0.000 1.024 33 V CB -1.002 30.861 31.823 0.066 0.000 0.651 33 V HN 0.432 nan 8.190 nan 0.000 0.449 34 L N 0.584 121.830 121.223 0.037 0.000 2.081 34 L HA -0.201 4.126 4.340 -0.021 0.000 0.212 34 L C 2.399 179.271 176.870 0.003 0.000 1.080 34 L CA 1.947 56.807 54.840 0.032 0.000 0.754 34 L CB -0.824 41.255 42.059 0.035 0.000 0.893 34 L HN 0.400 nan 8.230 nan 0.000 0.433 35 E N -1.012 119.179 120.200 -0.015 0.000 2.106 35 E HA -0.169 4.168 4.350 -0.021 0.000 0.192 35 E C 2.184 178.757 176.600 -0.046 0.000 0.984 35 E CA 1.467 57.841 56.400 -0.045 0.000 0.806 35 E CB -0.208 29.458 29.700 -0.056 0.000 0.750 35 E HN 0.458 nan 8.360 nan 0.000 0.458 36 V N 1.741 121.635 119.914 -0.034 0.000 2.307 36 V HA -0.238 3.869 4.120 -0.021 0.000 0.245 36 V C 2.424 178.477 176.094 -0.068 0.000 1.045 36 V CA 1.312 63.584 62.300 -0.046 0.000 1.024 36 V CB -0.459 31.345 31.823 -0.031 0.000 0.651 36 V HN 0.227 nan 8.190 nan 0.000 0.449 37 L N -0.705 120.486 121.223 -0.053 0.000 2.013 37 L HA -0.246 4.081 4.340 -0.021 0.000 0.212 37 L C 2.429 179.251 176.870 -0.079 0.000 1.073 37 L CA 1.674 56.464 54.840 -0.083 0.000 0.753 37 L CB -0.571 41.474 42.059 -0.024 0.000 0.890 37 L HN 0.305 nan 8.230 nan 0.000 0.432 38 L N -0.632 120.563 121.223 -0.047 0.000 1.994 38 L HA -0.257 4.070 4.340 -0.021 0.000 0.208 38 L C 2.490 179.329 176.870 -0.051 0.000 1.071 38 L CA 1.474 56.291 54.840 -0.038 0.000 0.745 38 L CB -0.444 41.597 42.059 -0.030 0.000 0.892 38 L HN 0.200 nan 8.230 nan 0.000 0.431 39 I N -0.925 119.610 120.570 -0.058 0.000 2.163 39 I HA -0.289 3.868 4.170 -0.021 0.000 0.243 39 I C 2.494 178.570 176.117 -0.069 0.000 1.085 39 I CA 1.154 62.421 61.300 -0.055 0.000 1.347 39 I CB -0.319 37.649 38.000 -0.054 0.000 1.044 39 I HN 0.024 nan 8.210 nan 0.000 0.408 40 V N -0.104 119.752 119.914 -0.097 0.000 2.287 40 V HA -0.337 3.770 4.120 -0.021 0.000 0.248 40 V C 2.610 178.634 176.094 -0.116 0.000 1.053 40 V CA 2.289 64.514 62.300 -0.126 0.000 1.027 40 V CB -0.602 31.105 31.823 -0.194 0.000 0.646 40 V HN 0.448 nan 8.190 nan 0.000 0.447 41 S N -0.409 115.225 115.700 -0.109 0.000 2.353 41 S HA -0.297 4.160 4.470 -0.021 0.000 0.222 41 S C 2.191 176.757 174.600 -0.057 0.000 1.035 41 S CA 2.232 60.380 58.200 -0.087 0.000 1.025 41 S CB -0.323 62.837 63.200 -0.066 0.000 0.902 41 S HN 0.544 nan 8.310 nan 0.000 0.440 42 R N 1.008 121.483 120.500 -0.041 0.000 2.096 42 R HA -0.040 4.287 4.340 -0.021 0.000 0.240 42 R C 2.027 178.309 176.300 -0.029 0.000 1.139 42 R CA 2.272 58.358 56.100 -0.023 0.000 0.952 42 R CB -1.273 29.020 30.300 -0.010 0.000 0.854 42 R HN 0.358 nan 8.270 nan 0.000 0.436 43 V N 0.838 120.727 119.914 -0.041 0.000 2.358 43 V HA -0.174 3.933 4.120 -0.021 0.000 0.246 43 V C 2.225 178.293 176.094 -0.044 0.000 1.047 43 V CA 1.785 64.060 62.300 -0.041 0.000 1.035 43 V CB -0.423 31.370 31.823 -0.050 0.000 0.658 43 V HN 0.322 nan 8.190 nan 0.000 0.452 44 L N 0.399 121.588 121.223 -0.058 0.000 2.465 44 L HA 0.168 4.495 4.340 -0.021 0.000 0.224 44 L C 1.604 178.449 176.870 -0.042 0.000 1.145 44 L CA 0.906 55.711 54.840 -0.058 0.000 0.834 44 L CB -0.995 41.016 42.059 -0.080 0.000 0.944 44 L HN 0.588 nan 8.230 nan 0.000 0.451 45 G N 1.550 110.329 108.800 -0.034 0.000 2.298 45 G HA2 -0.272 3.676 3.960 -0.021 0.000 0.287 45 G HA3 -0.272 3.676 3.960 -0.021 0.000 0.287 45 G C -0.217 174.670 174.900 -0.022 0.000 1.075 45 G CA 0.145 45.232 45.100 -0.023 0.000 0.960 45 G HN 0.319 nan 8.290 nan 0.000 0.502 46 I N -1.221 119.332 120.570 -0.028 0.000 3.145 46 I HA 0.527 4.684 4.170 -0.021 0.000 0.313 46 I C 0.585 176.691 176.117 -0.018 0.000 1.122 46 I CA -1.669 59.616 61.300 -0.025 0.000 0.987 46 I CB 1.715 39.690 38.000 -0.040 0.000 1.236 46 I HN 0.164 nan 8.210 nan 0.000 0.453 47 R N 2.576 123.072 120.500 -0.005 0.000 2.441 47 R HA 0.271 4.598 4.340 -0.021 0.000 0.284 47 R C 0.616 176.918 176.300 0.004 0.000 1.070 47 R CA -0.624 55.481 56.100 0.009 0.000 1.047 47 R CB 0.557 30.872 30.300 0.026 0.000 1.016 47 R HN 0.471 nan 8.270 nan 0.000 0.477 48 K N 1.739 122.146 120.400 0.012 0.000 2.163 48 K HA -0.275 4.032 4.320 -0.021 0.000 0.210 48 K C 1.037 177.660 176.600 0.040 0.000 1.048 48 K CA 2.018 58.313 56.287 0.013 0.000 0.928 48 K CB -0.045 32.485 32.500 0.051 0.000 0.716 48 K HN 0.524 nan 8.250 nan 0.000 0.459 49 E N 0.274 120.533 120.200 0.097 0.000 2.442 49 E HA -0.048 4.289 4.350 -0.021 0.000 0.195 49 E C 0.868 177.607 176.600 0.232 0.000 1.030 49 E CA 0.618 57.142 56.400 0.207 0.000 0.869 49 E CB 0.226 30.019 29.700 0.155 0.000 0.857 49 E HN 0.235 nan 8.360 nan 0.000 0.505 50 D N -0.073 120.390 120.400 0.105 0.000 2.348 50 D HA 0.038 4.666 4.640 -0.021 0.000 0.211 50 D C 1.376 177.690 176.300 0.023 0.000 0.998 50 D CA 0.147 54.201 54.000 0.090 0.000 0.873 50 D CB 0.143 40.967 40.800 0.041 0.000 0.925 50 D HN 0.194 nan 8.370 nan 0.000 0.524 51 L N 0.009 121.156 121.223 -0.127 0.000 2.556 51 L HA -0.130 4.197 4.340 -0.021 0.000 0.230 51 L C 0.231 176.919 176.870 -0.304 0.000 1.163 51 L CA 0.518 55.165 54.840 -0.323 0.000 0.819 51 L CB -0.454 41.305 42.059 -0.500 0.000 0.939 51 L HN -0.071 nan 8.230 nan 0.000 0.452 52 F N 0.818 120.880 119.950 0.187 0.000 2.406 52 F HA 0.279 4.794 4.527 -0.019 0.000 0.358 52 F C 0.219 176.113 175.800 0.156 0.000 1.161 52 F CA -0.207 57.925 58.000 0.220 0.000 1.185 52 F CB 0.165 39.252 39.000 0.145 0.000 1.421 52 F HN -0.192 nan 8.300 nan 0.000 0.576 53 L N 2.613 124.010 121.223 0.291 0.000 2.362 53 L HA 0.461 4.788 4.340 -0.021 0.000 0.271 53 L C 0.477 177.544 176.870 0.329 0.000 1.002 53 L CA -0.763 54.221 54.840 0.240 0.000 0.818 53 L CB 1.735 43.880 42.059 0.143 0.000 1.298 53 L HN 0.470 nan 8.230 nan 0.000 0.420 54 K N 1.706 122.240 120.400 0.223 0.000 3.006 54 K HA 0.260 4.567 4.320 -0.021 0.000 0.262 54 K C 0.122 176.819 176.600 0.162 0.000 1.289 54 K CA 0.092 56.479 56.287 0.168 0.000 1.245 54 K CB -0.271 32.271 32.500 0.069 0.000 1.614 54 K HN 0.770 nan 8.250 nan 0.000 0.322 55 D N -1.962 118.593 120.400 0.259 0.000 2.128 55 D HA 0.315 4.942 4.640 -0.021 0.000 0.071 55 D C -0.071 176.344 176.300 0.191 0.000 1.462 55 D CA 1.186 55.297 54.000 0.184 0.000 1.109 55 D CB -0.255 40.611 40.800 0.110 0.000 2.816 55 D HN 0.486 nan 8.370 nan 0.000 0.199 56 L N -0.929 120.363 121.223 0.114 0.000 2.630 56 L HA 0.784 5.112 4.340 -0.021 0.000 0.249 56 L C 0.440 177.290 176.870 -0.034 0.000 1.130 56 L CA 0.160 55.015 54.840 0.025 0.000 0.987 56 L CB 0.902 42.974 42.059 0.023 0.000 1.575 56 L HN 0.617 nan 8.230 nan 0.000 0.386 57 G N -0.977 107.788 108.800 -0.059 0.000 2.419 57 G HA2 0.556 4.503 3.960 -0.021 0.000 0.228 57 G HA3 0.556 4.503 3.960 -0.021 0.000 0.228 57 G C -0.793 174.056 174.900 -0.084 0.000 1.177 57 G CA 0.773 45.836 45.100 -0.063 0.000 0.876 57 G HN 2.285 nan 8.290 nan 0.000 0.493 58 V N 0.368 120.238 119.914 -0.073 0.000 2.891 58 V HA 0.883 4.990 4.120 -0.021 0.000 0.304 58 V C -0.080 175.982 176.094 -0.052 0.000 1.171 58 V CA 0.312 62.567 62.300 -0.075 0.000 0.943 58 V CB 2.119 33.880 31.823 -0.103 0.000 1.037 58 V HN 1.388 nan 8.190 nan 0.000 0.427 59 S N 5.660 121.333 115.700 -0.046 0.000 2.651 59 S HA 0.701 5.159 4.470 -0.021 0.000 0.291 59 S C -2.010 172.571 174.600 -0.033 0.000 1.141 59 S CA -1.184 56.996 58.200 -0.034 0.000 1.027 59 S CB 1.566 64.749 63.200 -0.029 0.000 1.043 59 S HN 0.592 nan 8.310 nan 0.000 0.530 60 P HA -0.226 nan 4.420 nan 0.000 0.216 60 P C 1.915 179.199 177.300 -0.027 0.000 1.167 60 P CA 2.642 65.728 63.100 -0.025 0.000 0.914 60 P CB -0.504 31.184 31.700 -0.019 0.000 0.793 61 T N -3.051 111.488 114.554 -0.025 0.000 2.821 61 T HA -0.129 4.208 4.350 -0.021 0.000 0.267 61 T C 1.694 176.375 174.700 -0.031 0.000 1.046 61 T CA 1.209 63.294 62.100 -0.025 0.000 1.139 61 T CB -0.972 67.882 68.868 -0.022 0.000 0.871 61 T HN 0.189 nan 8.240 nan 0.000 0.454 62 E N 1.102 121.282 120.200 -0.035 0.000 2.085 62 E HA -0.189 4.148 4.350 -0.021 0.000 0.194 62 E C 2.290 178.861 176.600 -0.048 0.000 0.994 62 E CA 1.471 57.846 56.400 -0.043 0.000 0.801 62 E CB -0.200 29.470 29.700 -0.049 0.000 0.743 62 E HN 0.742 nan 8.360 nan 0.000 0.453 63 E N 0.916 121.088 120.200 -0.047 0.000 2.085 63 E HA -0.285 4.052 4.350 -0.021 0.000 0.194 63 E C 2.007 178.582 176.600 -0.042 0.000 0.994 63 E CA 1.399 57.770 56.400 -0.048 0.000 0.801 63 E CB 0.092 29.767 29.700 -0.042 0.000 0.743 63 E HN -0.097 nan 8.360 nan 0.000 0.453 64 K N 0.918 121.296 120.400 -0.036 0.000 2.057 64 K HA -0.162 4.145 4.320 -0.021 0.000 0.206 64 K C 2.100 178.679 176.600 -0.036 0.000 1.050 64 K CA 1.446 57.714 56.287 -0.033 0.000 0.935 64 K CB -0.289 32.194 32.500 -0.028 0.000 0.715 64 K HN -0.069 nan 8.250 nan 0.000 0.439 65 R N 0.901 121.379 120.500 -0.037 0.000 2.094 65 R HA -0.021 4.306 4.340 -0.021 0.000 0.239 65 R C 2.127 178.401 176.300 -0.043 0.000 1.137 65 R CA 1.979 58.056 56.100 -0.038 0.000 0.943 65 R CB -0.944 29.334 30.300 -0.036 0.000 0.850 65 R HN 0.374 nan 8.270 nan 0.000 0.433 66 I N 0.236 120.778 120.570 -0.047 0.000 2.194 66 I HA -0.326 3.831 4.170 -0.021 0.000 0.246 66 I C 2.161 178.249 176.117 -0.048 0.000 1.093 66 I CA 1.378 62.647 61.300 -0.052 0.000 1.355 66 I CB -0.264 37.697 38.000 -0.065 0.000 1.046 66 I HN 0.169 nan 8.210 nan 0.000 0.413 67 L N 0.005 121.202 121.223 -0.043 0.000 2.056 67 L HA -0.211 4.116 4.340 -0.021 0.000 0.207 67 L C 2.523 179.370 176.870 -0.040 0.000 1.078 67 L CA 1.419 56.236 54.840 -0.038 0.000 0.749 67 L CB -0.646 41.393 42.059 -0.033 0.000 0.901 67 L HN 0.251 nan 8.230 nan 0.000 0.433 68 E N 0.287 120.461 120.200 -0.042 0.000 2.049 68 E HA -0.266 4.072 4.350 -0.021 0.000 0.198 68 E C 2.283 178.847 176.600 -0.059 0.000 1.007 68 E CA 1.444 57.814 56.400 -0.050 0.000 0.809 68 E CB -0.252 29.417 29.700 -0.052 0.000 0.749 68 E HN 0.450 nan 8.360 nan 0.000 0.450 69 L N 0.505 121.695 121.223 -0.054 0.000 2.141 69 L HA -0.138 4.189 4.340 -0.021 0.000 0.209 69 L C 2.460 179.303 176.870 -0.044 0.000 1.094 69 L CA 0.454 55.263 54.840 -0.052 0.000 0.763 69 L CB -0.282 41.755 42.059 -0.037 0.000 0.908 69 L HN 0.051 nan 8.230 nan 0.000 0.437 70 V N -0.216 119.673 119.914 -0.042 0.000 2.358 70 V HA -0.255 3.852 4.120 -0.021 0.000 0.246 70 V C 2.360 178.432 176.094 -0.036 0.000 1.047 70 V CA 1.637 63.915 62.300 -0.038 0.000 1.035 70 V CB -0.427 31.375 31.823 -0.036 0.000 0.658 70 V HN 0.429 nan 8.190 nan 0.000 0.452 71 E N -0.142 120.035 120.200 -0.039 0.000 2.038 71 E HA -0.246 4.091 4.350 -0.021 0.000 0.195 71 E C 2.422 178.994 176.600 -0.047 0.000 1.000 71 E CA 1.264 57.641 56.400 -0.038 0.000 0.803 71 E CB -0.162 29.514 29.700 -0.040 0.000 0.750 71 E HN 0.328 nan 8.360 nan 0.000 0.448 72 K N 0.625 120.981 120.400 -0.074 0.000 2.015 72 K HA -0.232 4.075 4.320 -0.021 0.000 0.216 72 K C 2.230 178.801 176.600 -0.047 0.000 1.052 72 K CA 1.520 57.735 56.287 -0.119 0.000 0.937 72 K CB -0.311 32.067 32.500 -0.203 0.000 0.719 72 K HN -0.073 nan 8.250 nan 0.000 0.446 73 R N 0.651 121.141 120.500 -0.018 0.000 2.092 73 R HA -0.034 4.293 4.340 -0.021 0.000 0.231 73 R C 2.052 178.326 176.300 -0.043 0.000 1.119 73 R CA 1.687 57.781 56.100 -0.010 0.000 0.970 73 R CB -0.707 29.578 30.300 -0.025 0.000 0.864 73 R HN 0.243 nan 8.270 nan 0.000 0.440 74 A N 0.071 122.871 122.820 -0.034 0.000 1.892 74 A HA -0.266 4.041 4.320 -0.021 0.000 0.218 74 A C 2.236 179.807 177.584 -0.021 0.000 1.188 74 A CA 2.483 54.505 52.037 -0.026 0.000 0.631 74 A CB -1.264 17.725 19.000 -0.018 0.000 0.822 74 A HN 0.624 nan 8.150 nan 0.000 0.447 75 S N -1.968 113.725 115.700 -0.011 0.000 2.383 75 S HA 0.205 4.662 4.470 -0.021 0.000 0.229 75 S C 1.591 176.188 174.600 -0.005 0.000 1.030 75 S CA 1.994 60.207 58.200 0.022 0.000 1.002 75 S CB -0.387 62.845 63.200 0.053 0.000 0.829 75 S HN 1.887 nan 8.310 nan 0.000 0.467 76 G N -1.097 107.617 108.800 -0.144 0.000 3.110 76 G HA2 -0.114 3.833 3.960 -0.021 0.000 0.205 76 G HA3 -0.114 3.833 3.960 -0.021 0.000 0.205 76 G C -0.030 174.339 174.900 -0.885 0.000 1.019 76 G CA -0.182 44.648 45.100 -0.450 0.000 0.826 76 G HN 0.457 nan 8.290 nan 0.000 0.481 77 Y N 3.742 123.561 120.300 -0.802 0.000 3.001 77 Y HA 0.185 4.732 4.550 -0.004 0.000 0.374 77 Y C -1.763 173.922 175.900 -0.357 0.000 1.222 77 Y CA 0.169 57.984 58.100 -0.476 0.000 1.605 77 Y CB 0.190 38.571 38.460 -0.132 0.000 1.091 77 Y HN 0.153 nan 8.280 nan 0.000 0.570 78 P HA -0.132 nan 4.420 nan 0.000 0.264 78 P C 0.623 177.736 177.300 -0.312 0.000 1.183 78 P CA 0.050 62.885 63.100 -0.442 0.000 0.763 78 P CB 0.663 31.998 31.700 -0.607 0.000 0.807 79 L N 4.271 125.317 121.223 -0.294 0.000 2.079 79 L HA -0.214 4.113 4.340 -0.021 0.000 0.210 79 L C 1.852 178.537 176.870 -0.308 0.000 1.081 79 L CA 2.126 56.780 54.840 -0.309 0.000 0.752 79 L CB -1.169 40.602 42.059 -0.481 0.000 0.896 79 L HN 0.465 nan 8.230 nan 0.000 0.433 80 H N -2.374 116.590 119.070 -0.177 0.000 2.535 80 H HA -0.023 4.521 4.556 -0.019 0.000 0.273 80 H C 1.903 177.193 175.328 -0.063 0.000 0.983 80 H CA 0.932 56.899 56.048 -0.135 0.000 1.238 80 H CB 0.023 29.672 29.762 -0.188 0.000 1.412 80 H HN 0.357 nan 8.280 nan 0.000 0.562 81 Y N 0.880 121.165 120.300 -0.025 0.000 2.242 81 Y HA -0.118 4.419 4.550 -0.023 0.000 0.291 81 Y C 2.590 178.557 175.900 0.111 0.000 1.137 81 Y CA 0.388 58.482 58.100 -0.010 0.000 1.181 81 Y CB -0.547 37.780 38.460 -0.222 0.000 0.989 81 Y HN 0.111 nan 8.280 nan 0.000 0.527 82 I N -0.968 119.775 120.570 0.289 0.000 2.252 82 I HA -0.277 3.881 4.170 -0.021 0.000 0.245 82 I C 1.945 178.133 176.117 0.118 0.000 1.102 82 I CA 1.156 62.582 61.300 0.211 0.000 1.385 82 I CB -0.464 37.627 38.000 0.152 0.000 1.064 82 I HN 0.109 nan 8.210 nan 0.000 0.414 83 L N 0.587 121.865 121.223 0.090 0.000 2.291 83 L HA 0.029 4.356 4.340 -0.021 0.000 0.214 83 L C 1.626 178.558 176.870 0.104 0.000 1.120 83 L CA 0.986 55.874 54.840 0.080 0.000 0.799 83 L CB -0.622 41.489 42.059 0.086 0.000 0.925 83 L HN 0.477 nan 8.230 nan 0.000 0.446 84 G N 0.340 109.223 108.800 0.139 0.000 2.198 84 G HA2 -0.321 3.626 3.960 -0.021 0.000 0.260 84 G HA3 -0.321 3.626 3.960 -0.021 0.000 0.260 84 G C 0.083 175.061 174.900 0.131 0.000 1.025 84 G CA 0.654 45.837 45.100 0.139 0.000 0.769 84 G HN 0.445 nan 8.290 nan 0.000 0.507 85 E N -1.520 118.768 120.200 0.147 0.000 2.388 85 E HA 0.636 4.974 4.350 -0.021 0.000 0.280 85 E C -1.307 175.369 176.600 0.127 0.000 1.019 85 E CA -1.015 55.465 56.400 0.134 0.000 0.806 85 E CB 1.236 31.004 29.700 0.114 0.000 1.246 85 E HN 0.186 nan 8.360 nan 0.000 0.443 86 K N 1.902 122.350 120.400 0.080 0.000 2.550 86 K HA 0.234 4.541 4.320 -0.021 0.000 0.252 86 K C -1.560 175.099 176.600 0.099 0.000 0.943 86 K CA -0.520 55.736 56.287 -0.051 0.000 0.806 86 K CB 1.558 33.933 32.500 -0.207 0.000 1.289 86 K HN 0.350 nan 8.250 nan 0.000 0.435 87 E N 3.654 123.895 120.200 0.069 0.000 2.324 87 E HA 0.183 4.520 4.350 -0.021 0.000 0.271 87 E C -0.761 175.984 176.600 0.242 0.000 1.028 87 E CA 0.179 56.664 56.400 0.142 0.000 0.890 87 E CB 0.586 30.334 29.700 0.081 0.000 1.004 87 E HN 0.472 nan 8.360 nan 0.000 0.431 91 L N 1.737 123.005 121.223 0.076 0.000 2.325 91 L HA 0.634 4.962 4.340 -0.021 0.000 0.278 91 L C 0.559 177.390 176.870 -0.064 0.000 1.023 91 L CA -0.960 53.838 54.840 -0.070 0.000 0.811 91 L CB 2.078 43.860 42.059 -0.461 0.000 1.249 91 L HN 0.148 nan 8.230 nan 0.000 0.431 92 S N 2.923 118.621 115.700 -0.003 0.000 2.416 92 S HA 0.362 4.819 4.470 -0.021 0.000 0.302 92 S C -0.642 173.945 174.600 -0.020 0.000 1.120 92 S CA -0.409 57.810 58.200 0.033 0.000 1.067 92 S CB -0.469 62.755 63.200 0.041 0.000 1.057 92 S HN 0.289 nan 8.310 nan 0.000 0.518 93 F N 4.494 124.508 119.950 0.106 0.000 2.408 93 F HA 0.445 4.959 4.527 -0.022 0.000 0.344 93 F C 0.547 176.374 175.800 0.046 0.000 1.112 93 F CA -0.918 57.125 58.000 0.071 0.000 1.096 93 F CB 1.140 40.137 39.000 -0.004 0.000 1.129 93 F HN 0.394 nan 8.300 nan 0.000 0.486 94 L N 4.660 126.026 121.223 0.239 0.000 2.456 94 L HA 0.486 4.814 4.340 -0.021 0.000 0.272 94 L C -0.173 176.795 176.870 0.163 0.000 1.189 94 L CA -0.441 54.497 54.840 0.162 0.000 0.846 94 L CB 0.419 42.550 42.059 0.120 0.000 1.111 94 L HN 0.448 nan 8.230 nan 0.000 0.475 95 V N 0.256 120.261 119.914 0.150 0.000 3.188 95 V HA 0.864 4.972 4.120 -0.021 0.000 0.305 95 V C -1.039 175.197 176.094 0.237 0.000 1.232 95 V CA -0.794 61.610 62.300 0.174 0.000 1.043 95 V CB 2.077 33.978 31.823 0.129 0.000 1.068 95 V HN 0.936 nan 8.190 nan 0.000 0.439 96 E N -0.452 119.915 120.200 0.279 0.000 2.416 96 E HA 0.434 4.771 4.350 -0.021 0.000 0.280 96 E C -1.213 175.264 176.600 -0.204 0.000 1.055 96 E CA -1.072 55.412 56.400 0.140 0.000 0.825 96 E CB 1.323 31.058 29.700 0.058 0.000 1.312 96 E HN 0.717 nan 8.360 nan 0.000 0.452 97 E N 0.048 119.821 120.200 -0.712 0.000 2.760 97 E HA 0.070 4.408 4.350 -0.021 0.000 0.268 97 E C 0.775 177.217 176.600 -0.263 0.000 0.935 97 E CA 2.121 58.043 56.400 -0.796 0.000 0.960 97 E CB 0.242 29.695 29.700 -0.413 0.000 0.931 97 E HN 0.896 nan 8.360 nan 0.000 0.483 98 G N 1.584 110.304 108.800 -0.134 0.000 2.241 98 G HA2 -0.284 3.663 3.960 -0.021 0.000 0.244 98 G HA3 -0.284 3.663 3.960 -0.021 0.000 0.244 98 G C 0.144 175.094 174.900 0.084 0.000 0.998 98 G CA 0.161 45.266 45.100 0.007 0.000 0.621 98 G HN 0.434 nan 8.290 nan 0.000 0.519 99 V N 1.448 121.449 119.914 0.145 0.000 2.459 99 V HA 0.651 4.758 4.120 -0.021 0.000 0.295 99 V C 0.338 176.593 176.094 0.269 0.000 1.029 99 V CA -0.978 61.434 62.300 0.187 0.000 0.874 99 V CB 1.539 33.456 31.823 0.155 0.000 0.985 99 V HN 0.440 nan 8.190 nan 0.000 0.438 100 F N 4.985 124.950 119.950 0.026 0.000 2.538 100 F HA 0.350 4.865 4.527 -0.020 0.000 0.371 100 F C 0.289 176.022 175.800 -0.112 0.000 1.087 100 F CA 0.169 58.140 58.000 -0.048 0.000 1.250 100 F CB 0.773 39.705 39.000 -0.113 0.000 1.110 100 F HN 0.304 nan 8.300 nan 0.000 0.570 101 V N 8.366 127.876 119.914 -0.674 0.000 2.461 101 V HA 0.206 4.313 4.120 -0.021 0.000 0.275 101 V C -1.922 173.833 176.094 -0.565 0.000 1.047 101 V CA -1.771 60.205 62.300 -0.540 0.000 0.955 101 V CB 0.669 32.152 31.823 -0.567 0.000 0.988 101 V HN 0.679 nan 8.190 nan 0.000 0.471 102 P HA 0.050 nan 4.420 nan 0.000 0.261 102 P C -0.371 176.871 177.300 -0.097 0.000 1.173 102 P CA 0.278 63.243 63.100 -0.224 0.000 0.760 102 P CB 0.335 31.818 31.700 -0.362 0.000 0.783 103 R N 5.603 126.143 120.500 0.066 0.000 2.536 103 R HA 0.284 4.611 4.340 -0.021 0.000 0.279 103 R C -1.537 174.912 176.300 0.247 0.000 1.001 103 R CA -2.425 53.743 56.100 0.114 0.000 1.027 103 R CB -0.302 30.085 30.300 0.145 0.000 1.096 103 R HN 0.324 nan 8.270 nan 0.000 0.502 104 P HA -0.047 nan 4.420 nan 0.000 0.225 104 P C 0.145 177.538 177.300 0.155 0.000 1.156 104 P CA 0.931 64.115 63.100 0.140 0.000 0.787 104 P CB 0.526 32.267 31.700 0.067 0.000 0.802 105 E N 0.009 120.321 120.200 0.187 0.000 2.153 105 E HA -0.099 4.238 4.350 -0.021 0.000 0.194 105 E C 1.916 178.714 176.600 0.329 0.000 0.988 105 E CA 1.605 58.136 56.400 0.218 0.000 0.811 105 E CB -1.513 28.296 29.700 0.180 0.000 0.746 105 E HN 0.302 nan 8.360 nan 0.000 0.466 106 T N 0.602 115.385 114.554 0.381 0.000 2.929 106 T HA -0.114 4.223 4.350 -0.021 0.000 0.271 106 T C 1.407 176.347 174.700 0.401 0.000 1.085 106 T CA 0.970 63.337 62.100 0.445 0.000 1.125 106 T CB -0.151 68.962 68.868 0.408 0.000 0.874 106 T HN 0.242 nan 8.240 nan 0.000 0.494 107 E N 1.448 121.739 120.200 0.151 0.000 2.058 107 E HA -0.182 4.156 4.350 -0.021 0.000 0.194 107 E C 2.328 178.886 176.600 -0.069 0.000 0.997 107 E CA 1.254 57.515 56.400 -0.232 0.000 0.801 107 E CB -0.147 29.316 29.700 -0.394 0.000 0.746 107 E HN 0.640 nan 8.360 nan 0.000 0.450 108 E N 0.803 121.016 120.200 0.020 0.000 2.130 108 E HA -0.225 4.112 4.350 -0.021 0.000 0.196 108 E C 2.273 178.736 176.600 -0.228 0.000 0.998 108 E CA 0.795 57.188 56.400 -0.013 0.000 0.806 108 E CB -0.199 29.611 29.700 0.183 0.000 0.738 108 E HN 0.253 nan 8.360 nan 0.000 0.459 109 L N 0.834 121.882 121.223 -0.291 0.000 1.994 109 L HA -0.197 4.130 4.340 -0.021 0.000 0.208 109 L C 2.404 179.155 176.870 -0.197 0.000 1.071 109 L CA 1.150 55.694 54.840 -0.495 0.000 0.745 109 L CB -0.207 41.700 42.059 -0.254 0.000 0.892 109 L HN -0.023 nan 8.230 nan 0.000 0.431 110 V N 0.124 120.021 119.914 -0.029 0.000 2.380 110 V HA -0.327 3.780 4.120 -0.021 0.000 0.251 110 V C 2.384 178.463 176.094 -0.025 0.000 1.063 110 V CA 2.254 64.570 62.300 0.027 0.000 1.055 110 V CB -0.654 31.244 31.823 0.125 0.000 0.657 110 V HN 0.521 nan 8.190 nan 0.000 0.455 111 E N -0.551 119.602 120.200 -0.078 0.000 2.158 111 E HA -0.093 4.244 4.350 -0.021 0.000 0.191 111 E C 2.207 178.751 176.600 -0.094 0.000 0.982 111 E CA 0.646 56.995 56.400 -0.086 0.000 0.823 111 E CB -0.069 29.571 29.700 -0.100 0.000 0.766 111 E HN 0.494 nan 8.360 nan 0.000 0.468 112 L N 0.388 121.527 121.223 -0.139 0.000 2.056 112 L HA -0.158 4.169 4.340 -0.021 0.000 0.207 112 L C 2.430 179.245 176.870 -0.092 0.000 1.078 112 L CA 1.069 55.827 54.840 -0.138 0.000 0.749 112 L CB -0.246 41.670 42.059 -0.237 0.000 0.901 112 L HN 0.145 nan 8.230 nan 0.000 0.433 113 A N -0.425 122.344 122.820 -0.085 0.000 1.933 113 A HA -0.179 4.128 4.320 -0.021 0.000 0.218 113 A C 2.190 179.767 177.584 -0.013 0.000 1.175 113 A CA 1.445 53.460 52.037 -0.037 0.000 0.628 113 A CB -0.611 18.375 19.000 -0.023 0.000 0.814 113 A HN 0.407 nan 8.150 nan 0.000 0.444 114 L N -0.517 120.698 121.223 -0.014 0.000 2.131 114 L HA -0.156 4.171 4.340 -0.021 0.000 0.206 114 L C 2.720 179.576 176.870 -0.023 0.000 1.087 114 L CA 1.535 56.375 54.840 -0.000 0.000 0.767 114 L CB -0.480 41.586 42.059 0.012 0.000 0.917 114 L HN 0.736 nan 8.230 nan 0.000 0.441 115 E N 0.511 120.683 120.200 -0.046 0.000 2.107 115 E HA -0.209 4.128 4.350 -0.021 0.000 0.191 115 E C 2.239 178.788 176.600 -0.084 0.000 0.982 115 E CA 0.903 57.263 56.400 -0.066 0.000 0.809 115 E CB -0.401 29.255 29.700 -0.074 0.000 0.756 115 E HN 0.412 nan 8.360 nan 0.000 0.459 116 L N 0.681 121.871 121.223 -0.055 0.000 2.127 116 L HA -0.157 4.170 4.340 -0.021 0.000 0.211 116 L C 2.543 179.421 176.870 0.014 0.000 1.089 116 L CA 1.045 55.870 54.840 -0.024 0.000 0.757 116 L CB -0.237 41.858 42.059 0.059 0.000 0.899 116 L HN 0.257 nan 8.230 nan 0.000 0.434 117 I N -0.911 119.667 120.570 0.014 0.000 2.252 117 I HA -0.267 3.890 4.170 -0.021 0.000 0.245 117 I C 2.692 178.810 176.117 0.002 0.000 1.102 117 I CA 1.131 62.450 61.300 0.031 0.000 1.385 117 I CB -0.221 37.792 38.000 0.022 0.000 1.064 117 I HN 0.182 nan 8.210 nan 0.000 0.414 118 R N 0.647 121.127 120.500 -0.035 0.000 2.066 118 R HA -0.189 4.138 4.340 -0.021 0.000 0.232 118 R C 2.331 178.579 176.300 -0.087 0.000 1.131 118 R CA 1.306 57.378 56.100 -0.047 0.000 0.955 118 R CB -0.345 29.924 30.300 -0.052 0.000 0.851 118 R HN 0.275 nan 8.270 nan 0.000 0.432 119 K N 0.247 120.540 120.400 -0.178 0.000 2.020 119 K HA -0.195 4.113 4.320 -0.021 0.000 0.212 119 K C 1.187 177.604 176.600 -0.305 0.000 1.050 119 K CA 1.738 57.826 56.287 -0.332 0.000 0.929 119 K CB -0.060 32.071 32.500 -0.615 0.000 0.714 119 K HN 0.159 nan 8.250 nan 0.000 0.443 120 Y N -0.449 119.845 120.300 -0.010 0.000 2.457 120 Y HA 0.275 4.812 4.550 -0.022 0.000 0.263 120 Y C 0.966 176.861 175.900 -0.008 0.000 1.164 120 Y CA 0.092 58.187 58.100 -0.008 0.000 1.274 120 Y CB 0.559 39.013 38.460 -0.010 0.000 1.097 120 Y HN 0.343 nan 8.280 nan 0.000 0.523 121 G N 1.518 110.375 108.800 0.095 0.000 2.314 121 G HA2 -0.320 3.627 3.960 -0.021 0.000 0.292 121 G HA3 -0.320 3.627 3.960 -0.021 0.000 0.292 121 G C 0.047 174.984 174.900 0.062 0.000 1.059 121 G CA -0.011 45.124 45.100 0.059 0.000 0.982 121 G HN 0.371 nan 8.290 nan 0.000 0.505 122 I N -0.468 120.144 120.570 0.071 0.000 2.634 122 I HA 0.184 4.341 4.170 -0.021 0.000 0.284 122 I C 1.497 177.625 176.117 0.019 0.000 1.124 122 I CA 0.165 61.495 61.300 0.050 0.000 1.417 122 I CB 1.039 39.075 38.000 0.061 0.000 1.396 122 I HN 0.054 nan 8.210 nan 0.000 0.571 123 K N 2.216 122.616 120.400 0.001 0.000 2.412 123 K HA 0.233 4.540 4.320 -0.021 0.000 0.202 123 K C 0.002 176.573 176.600 -0.050 0.000 1.102 123 K CA 0.099 56.378 56.287 -0.013 0.000 1.027 123 K CB 0.972 33.470 32.500 -0.003 0.000 0.931 123 K HN 0.730 nan 8.250 nan 0.000 0.557 124 T N 1.095 115.611 114.554 -0.064 0.000 2.937 124 T HA 0.580 4.917 4.350 -0.021 0.000 0.297 124 T C -1.239 173.387 174.700 -0.124 0.000 0.991 124 T CA -0.437 61.586 62.100 -0.129 0.000 0.990 124 T CB 1.753 70.577 68.868 -0.073 0.000 0.991 124 T HN -0.041 nan 8.240 nan 0.000 0.440 125 V N 1.831 121.628 119.914 -0.195 0.000 2.971 125 V HA 0.940 5.047 4.120 -0.021 0.000 0.309 125 V C -0.501 175.509 176.094 -0.140 0.000 1.130 125 V CA -0.998 61.232 62.300 -0.117 0.000 0.964 125 V CB 2.111 33.890 31.823 -0.074 0.000 1.029 125 V HN 1.053 nan 8.190 nan 0.000 0.427 126 A N 1.847 124.638 122.820 -0.047 0.000 2.380 126 A HA 0.877 5.184 4.320 -0.021 0.000 0.315 126 A C -1.376 176.214 177.584 0.011 0.000 1.101 126 A CA -0.438 51.589 52.037 -0.016 0.000 0.771 126 A CB 1.700 20.727 19.000 0.045 0.000 1.287 126 A HN 0.820 nan 8.150 nan 0.000 0.436 127 D N 1.420 121.838 120.400 0.029 0.000 2.542 127 D HA 0.463 5.090 4.640 -0.021 0.000 0.252 127 D C -1.178 175.158 176.300 0.061 0.000 1.222 127 D CA -0.092 53.937 54.000 0.049 0.000 0.895 127 D CB 0.621 41.477 40.800 0.094 0.000 1.207 127 D HN 0.367 nan 8.370 nan 0.000 0.558 128 I N 3.064 123.664 120.570 0.050 0.000 2.312 128 I HA 0.463 4.620 4.170 -0.021 0.000 0.291 128 I C 1.133 177.243 176.117 -0.011 0.000 1.031 128 I CA -0.237 61.105 61.300 0.070 0.000 1.293 128 I CB 1.448 39.544 38.000 0.161 0.000 1.403 128 I HN 0.721 nan 8.210 nan 0.000 0.484 129 G N 3.469 112.258 108.800 -0.019 0.000 2.545 129 G HA2 -0.242 3.706 3.960 -0.021 0.000 0.279 129 G HA3 -0.242 3.706 3.960 -0.021 0.000 0.279 129 G C 0.553 175.398 174.900 -0.092 0.000 1.131 129 G CA 0.272 45.318 45.100 -0.091 0.000 1.100 129 G HN 0.678 nan 8.290 nan 0.000 0.525 130 T N -0.573 113.976 114.554 -0.008 0.000 2.788 130 T HA 0.317 4.654 4.350 -0.021 0.000 0.268 130 T C 2.488 177.158 174.700 -0.051 0.000 1.044 130 T CA 2.979 65.095 62.100 0.027 0.000 1.139 130 T CB -0.531 68.450 68.868 0.188 0.000 0.867 130 T HN 2.535 nan 8.240 nan 0.000 0.454 131 G N 0.366 109.144 108.800 -0.037 0.000 2.531 131 G HA2 -0.365 3.583 3.960 -0.021 0.000 0.274 131 G HA3 -0.365 3.583 3.960 -0.021 0.000 0.274 131 G C 1.187 176.075 174.900 -0.021 0.000 1.159 131 G CA 1.239 46.316 45.100 -0.038 0.000 0.969 131 G HN 1.149 nan 8.290 nan 0.000 0.554 132 S N 0.694 116.348 115.700 -0.077 0.000 2.488 132 S HA 0.260 4.717 4.470 -0.021 0.000 0.246 132 S C 2.531 177.050 174.600 -0.136 0.000 0.992 132 S CA 1.772 59.911 58.200 -0.102 0.000 0.963 132 S CB -0.320 62.746 63.200 -0.222 0.000 0.754 132 S HN 2.872 nan 8.310 nan 0.000 0.519 133 G N 0.246 108.938 108.800 -0.179 0.000 2.159 133 G HA2 -0.147 3.801 3.960 -0.021 0.000 0.227 133 G HA3 -0.147 3.801 3.960 -0.021 0.000 0.227 133 G C 0.910 175.559 174.900 -0.419 0.000 0.986 133 G CA 0.270 45.267 45.100 -0.172 0.000 0.651 133 G HN 1.190 nan 8.290 nan 0.000 0.523 134 A N -0.186 122.151 122.820 -0.804 0.000 1.978 134 A HA 0.181 4.488 4.320 -0.021 0.000 0.220 134 A C 2.317 179.540 177.584 -0.602 0.000 1.170 134 A CA 1.954 53.184 52.037 -1.346 0.000 0.636 134 A CB -0.256 17.762 19.000 -1.636 0.000 0.810 134 A HN 0.764 nan 8.150 nan 0.000 0.448 135 I N -1.357 119.020 120.570 -0.321 0.000 2.364 135 I HA -0.023 4.134 4.170 -0.021 0.000 0.241 135 I C 2.774 178.916 176.117 0.041 0.000 1.082 135 I CA 0.819 62.099 61.300 -0.034 0.000 1.401 135 I CB -0.840 37.147 38.000 -0.023 0.000 1.126 135 I HN 0.352 nan 8.210 nan 0.000 0.429 136 G N 0.916 109.769 108.800 0.088 0.000 2.476 136 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.218 136 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.218 136 G C 1.699 176.627 174.900 0.046 0.000 1.164 136 G CA 1.134 46.386 45.100 0.254 0.000 0.768 136 G HN 0.218 nan 8.290 nan 0.000 0.560 137 V N 0.874 120.597 119.914 -0.320 0.000 2.358 137 V HA -0.173 3.934 4.120 -0.021 0.000 0.246 137 V C 3.121 179.091 176.094 -0.207 0.000 1.047 137 V CA 2.191 64.254 62.300 -0.394 0.000 1.035 137 V CB -0.540 31.098 31.823 -0.309 0.000 0.658 137 V HN 0.370 nan 8.190 nan 0.000 0.452 138 S N -0.121 115.557 115.700 -0.036 0.000 2.359 138 S HA -0.179 4.278 4.470 -0.021 0.000 0.224 138 S C 2.017 176.558 174.600 -0.099 0.000 1.035 138 S CA 1.603 59.758 58.200 -0.075 0.000 1.018 138 S CB -0.251 63.126 63.200 0.295 0.000 0.876 138 S HN 0.380 nan 8.310 nan 0.000 0.448 139 V N 1.971 121.900 119.914 0.024 0.000 2.295 139 V HA -0.190 3.917 4.120 -0.021 0.000 0.246 139 V C 2.658 178.745 176.094 -0.012 0.000 1.049 139 V CA 1.679 64.009 62.300 0.050 0.000 1.024 139 V CB -1.238 30.619 31.823 0.056 0.000 0.648 139 V HN 0.542 nan 8.190 nan 0.000 0.447 140 A N -0.047 122.750 122.820 -0.039 0.000 1.948 140 A HA -0.297 4.010 4.320 -0.021 0.000 0.220 140 A C 2.210 179.708 177.584 -0.144 0.000 1.177 140 A CA 2.471 54.472 52.037 -0.060 0.000 0.636 140 A CB -0.461 18.530 19.000 -0.016 0.000 0.815 140 A HN 0.477 nan 8.150 nan 0.000 0.449 141 K N -1.324 118.879 120.400 -0.328 0.000 2.167 141 K HA 0.056 4.363 4.320 -0.021 0.000 0.203 141 K C 0.295 176.667 176.600 -0.381 0.000 1.052 141 K CA 0.979 56.971 56.287 -0.492 0.000 0.956 141 K CB -0.257 31.705 32.500 -0.897 0.000 0.735 141 K HN 0.358 nan 8.250 nan 0.000 0.451 142 F N 0.416 120.354 119.950 -0.020 0.000 2.684 142 F HA 0.370 4.884 4.527 -0.022 0.000 0.298 142 F C 0.223 176.013 175.800 -0.017 0.000 1.120 142 F CA -0.449 57.539 58.000 -0.021 0.000 1.332 142 F CB -0.182 38.801 39.000 -0.027 0.000 0.986 142 F HN -0.016 nan 8.300 nan 0.000 0.524 143 S N -2.320 113.443 115.700 0.105 0.000 2.672 143 S HA 0.342 4.799 4.470 -0.021 0.000 0.271 143 S C -0.191 174.426 174.600 0.028 0.000 1.171 143 S CA -0.766 57.473 58.200 0.064 0.000 0.817 143 S CB 1.545 64.777 63.200 0.054 0.000 1.150 143 S HN -0.116 nan 8.310 nan 0.000 0.478 144 D N 1.075 121.487 120.400 0.021 0.000 2.340 144 D HA 0.384 5.011 4.640 -0.021 0.000 0.220 144 D C 0.902 177.202 176.300 0.000 0.000 1.039 144 D CA 0.489 54.495 54.000 0.011 0.000 0.866 144 D CB 0.081 40.890 40.800 0.014 0.000 0.913 144 D HN 0.772 nan 8.370 nan 0.000 0.523 145 A N 1.053 123.869 122.820 -0.007 0.000 2.425 145 A HA 0.405 4.712 4.320 -0.021 0.000 0.242 145 A C 0.544 178.096 177.584 -0.052 0.000 1.077 145 A CA -0.340 51.678 52.037 -0.030 0.000 0.781 145 A CB 0.152 19.136 19.000 -0.028 0.000 1.020 145 A HN 0.319 nan 8.150 nan 0.000 0.494 146 I N -0.400 120.106 120.570 -0.107 0.000 2.525 146 I HA 0.780 4.937 4.170 -0.021 0.000 0.301 146 I C -1.091 174.819 176.117 -0.346 0.000 0.992 146 I CA -0.876 60.330 61.300 -0.157 0.000 1.162 146 I CB 1.945 39.885 38.000 -0.101 0.000 1.332 146 I HN 0.266 nan 8.210 nan 0.000 0.458 147 V N 5.366 125.091 119.914 -0.315 0.000 2.588 147 V HA 0.480 4.587 4.120 -0.021 0.000 0.304 147 V C -0.870 174.968 176.094 -0.426 0.000 1.042 147 V CA -0.346 61.764 62.300 -0.316 0.000 0.877 147 V CB 1.507 33.339 31.823 0.015 0.000 0.996 147 V HN 0.532 nan 8.190 nan 0.000 0.425 148 F N 2.763 122.536 119.950 -0.294 0.000 2.444 148 F HA 0.857 5.371 4.527 -0.022 0.000 0.342 148 F C 0.439 175.973 175.800 -0.442 0.000 1.121 148 F CA -0.917 56.712 58.000 -0.619 0.000 0.997 148 F CB 1.866 40.080 39.000 -1.310 0.000 1.130 148 F HN 0.602 nan 8.300 nan 0.000 0.454 149 A N 1.653 124.437 122.820 -0.060 0.000 2.435 149 A HA 0.866 5.173 4.320 -0.021 0.000 0.304 149 A C -0.465 177.261 177.584 0.238 0.000 1.064 149 A CA -0.608 51.449 52.037 0.033 0.000 0.727 149 A CB 1.475 20.407 19.000 -0.114 0.000 1.284 149 A HN 0.746 nan 8.150 nan 0.000 0.415 150 T N -1.263 113.409 114.554 0.197 0.000 2.916 150 T HA 0.817 5.154 4.350 -0.021 0.000 0.292 150 T C -1.428 173.328 174.700 0.093 0.000 1.055 150 T CA -0.583 61.624 62.100 0.178 0.000 1.009 150 T CB 2.208 71.198 68.868 0.204 0.000 1.118 150 T HN 0.614 nan 8.240 nan 0.000 0.497 151 D N 0.499 120.937 120.400 0.063 0.000 2.812 151 D HA 0.128 4.755 4.640 -0.021 0.000 0.210 151 D C 1.376 177.686 176.300 0.016 0.000 1.260 151 D CA -0.424 53.590 54.000 0.024 0.000 0.817 151 D CB 2.332 43.151 40.800 0.031 0.000 1.694 151 D HN 0.552 nan 8.370 nan 0.000 0.530 152 V N 1.373 121.283 119.914 -0.006 0.000 2.660 152 V HA -0.048 4.059 4.120 -0.021 0.000 0.257 152 V C 1.058 177.159 176.094 0.012 0.000 1.088 152 V CA 1.399 63.699 62.300 0.001 0.000 1.106 152 V CB -0.523 31.295 31.823 -0.008 0.000 0.686 152 V HN 0.362 nan 8.190 nan 0.000 0.481 153 S N -0.171 115.538 115.700 0.015 0.000 2.480 153 S HA 0.396 4.854 4.470 -0.021 0.000 0.286 153 S C 1.172 175.791 174.600 0.032 0.000 1.180 153 S CA 0.091 58.305 58.200 0.023 0.000 1.075 153 S CB 1.544 64.759 63.200 0.025 0.000 0.996 153 S HN 0.552 nan 8.310 nan 0.000 0.487 154 S N 3.671 119.389 115.700 0.030 0.000 2.402 154 S HA -0.087 4.370 4.470 -0.021 0.000 0.229 154 S C 2.097 176.722 174.600 0.043 0.000 1.021 154 S CA 0.707 58.928 58.200 0.035 0.000 0.974 154 S CB -0.258 62.958 63.200 0.027 0.000 0.800 154 S HN 0.639 nan 8.310 nan 0.000 0.484 155 K N 1.623 122.047 120.400 0.040 0.000 2.026 155 K HA 0.079 4.386 4.320 -0.021 0.000 0.208 155 K C 2.515 179.151 176.600 0.060 0.000 1.048 155 K CA 1.004 57.318 56.287 0.045 0.000 0.929 155 K CB -1.155 31.368 32.500 0.038 0.000 0.713 155 K HN 0.482 nan 8.250 nan 0.000 0.439 156 A N 0.298 123.154 122.820 0.060 0.000 1.903 156 A HA -0.180 4.127 4.320 -0.021 0.000 0.219 156 A C 2.379 180.018 177.584 0.092 0.000 1.191 156 A CA 2.462 54.540 52.037 0.070 0.000 0.638 156 A CB -0.901 18.131 19.000 0.054 0.000 0.823 156 A HN 0.330 nan 8.150 nan 0.000 0.451 157 V N -0.474 119.493 119.914 0.089 0.000 2.548 157 V HA -0.188 3.919 4.120 -0.021 0.000 0.249 157 V C 2.353 178.518 176.094 0.117 0.000 1.055 157 V CA 1.960 64.327 62.300 0.112 0.000 1.065 157 V CB -0.742 31.134 31.823 0.087 0.000 0.681 157 V HN 0.605 nan 8.190 nan 0.000 0.462 158 E N -0.122 120.132 120.200 0.090 0.000 2.047 158 E HA -0.181 4.156 4.350 -0.021 0.000 0.191 158 E C 2.180 178.837 176.600 0.096 0.000 0.987 158 E CA 1.276 57.726 56.400 0.084 0.000 0.799 158 E CB -0.109 29.629 29.700 0.063 0.000 0.752 158 E HN 0.472 nan 8.360 nan 0.000 0.449 159 I N 1.002 121.630 120.570 0.096 0.000 2.252 159 I HA -0.231 3.926 4.170 -0.021 0.000 0.245 159 I C 2.307 178.497 176.117 0.122 0.000 1.102 159 I CA 1.136 62.496 61.300 0.100 0.000 1.385 159 I CB -0.340 37.717 38.000 0.095 0.000 1.064 159 I HN 0.033 nan 8.210 nan 0.000 0.414 160 A N 0.298 123.206 122.820 0.147 0.000 1.877 160 A HA -0.215 4.093 4.320 -0.021 0.000 0.216 160 A C 2.432 180.151 177.584 0.224 0.000 1.186 160 A CA 1.526 53.679 52.037 0.193 0.000 0.620 160 A CB -0.581 18.618 19.000 0.332 0.000 0.822 160 A HN 0.295 nan 8.150 nan 0.000 0.443 161 R N -0.629 120.013 120.500 0.236 0.000 2.127 161 R HA -0.151 4.176 4.340 -0.021 0.000 0.238 161 R C 2.258 178.632 176.300 0.123 0.000 1.134 161 R CA 1.684 57.909 56.100 0.207 0.000 0.975 161 R CB -0.268 30.128 30.300 0.160 0.000 0.865 161 R HN 0.614 nan 8.270 nan 0.000 0.447 162 K N 0.468 120.926 120.400 0.096 0.000 2.062 162 K HA -0.057 4.250 4.320 -0.021 0.000 0.205 162 K C 1.798 178.421 176.600 0.039 0.000 1.051 162 K CA 1.039 57.360 56.287 0.057 0.000 0.941 162 K CB 0.091 32.622 32.500 0.053 0.000 0.719 162 K HN 0.044 nan 8.250 nan 0.000 0.440 163 N N 0.856 119.600 118.700 0.072 0.000 2.120 163 N HA -0.164 4.564 4.740 -0.021 0.000 0.188 163 N C 1.670 177.204 175.510 0.041 0.000 1.024 163 N CA 1.387 54.490 53.050 0.089 0.000 0.852 163 N CB -0.372 38.258 38.487 0.239 0.000 1.003 163 N HN 0.277 nan 8.380 nan 0.000 0.424 164 A N 1.266 124.056 122.820 -0.049 0.000 1.865 164 A HA -0.199 4.108 4.320 -0.021 0.000 0.217 164 A C 2.218 179.784 177.584 -0.030 0.000 1.191 164 A CA 1.904 53.880 52.037 -0.101 0.000 0.623 164 A CB -0.727 18.264 19.000 -0.015 0.000 0.826 164 A HN 0.281 nan 8.150 nan 0.000 0.444 165 E N 0.073 120.270 120.200 -0.005 0.000 2.118 165 E HA -0.198 4.139 4.350 -0.021 0.000 0.195 165 E C 2.035 178.588 176.600 -0.078 0.000 0.992 165 E CA 1.465 57.851 56.400 -0.023 0.000 0.804 165 E CB -0.317 29.382 29.700 -0.002 0.000 0.741 165 E HN 0.547 nan 8.360 nan 0.000 0.458 166 R N -0.970 119.457 120.500 -0.122 0.000 2.316 166 R HA -0.072 4.255 4.340 -0.021 0.000 0.202 166 R C 0.552 176.523 176.300 -0.549 0.000 1.029 166 R CA 0.908 56.835 56.100 -0.288 0.000 1.018 166 R CB -0.007 30.110 30.300 -0.305 0.000 0.888 166 R HN 0.323 nan 8.270 nan 0.000 0.471 167 H N -1.978 116.999 119.070 -0.156 0.000 2.885 167 H HA 0.157 4.700 4.556 -0.022 0.000 0.254 167 H C 0.663 175.905 175.328 -0.144 0.000 1.185 167 H CA 0.523 56.462 56.048 -0.181 0.000 1.029 167 H CB 1.500 31.096 29.762 -0.277 0.000 1.743 167 H HN 0.389 nan 8.280 nan 0.000 0.632 168 G N 1.834 110.604 108.800 -0.049 0.000 2.168 168 G HA2 -0.325 3.622 3.960 -0.021 0.000 0.257 168 G HA3 -0.325 3.622 3.960 -0.021 0.000 0.257 168 G C 0.947 175.823 174.900 -0.040 0.000 0.997 168 G CA 0.811 45.886 45.100 -0.041 0.000 0.708 168 G HN 0.456 nan 8.290 nan 0.000 0.520 169 V N -3.174 116.711 119.914 -0.048 0.000 3.214 169 V HA 0.552 4.659 4.120 -0.021 0.000 0.330 169 V C 1.821 177.878 176.094 -0.061 0.000 1.403 169 V CA 1.291 63.555 62.300 -0.059 0.000 1.143 169 V CB 0.428 32.201 31.823 -0.083 0.000 1.098 169 V HN 0.161 nan 8.190 nan 0.000 0.463 170 S N 2.616 118.286 115.700 -0.051 0.000 2.400 170 S HA -0.193 4.264 4.470 -0.021 0.000 0.232 170 S C 1.784 176.268 174.600 -0.194 0.000 1.025 170 S CA 2.072 60.229 58.200 -0.071 0.000 0.993 170 S CB -0.375 62.817 63.200 -0.014 0.000 0.808 170 S HN 0.985 nan 8.310 nan 0.000 0.478 171 D N 0.499 120.834 120.400 -0.108 0.000 2.309 171 D HA -0.144 4.483 4.640 -0.021 0.000 0.212 171 D C 1.323 177.533 176.300 -0.150 0.000 0.968 171 D CA 0.853 54.816 54.000 -0.062 0.000 0.882 171 D CB -0.121 40.690 40.800 0.019 0.000 0.918 171 D HN 0.344 nan 8.370 nan 0.000 0.503 172 R N -1.639 118.690 120.500 -0.285 0.000 2.541 172 R HA 0.181 4.508 4.340 -0.021 0.000 0.332 172 R C -0.745 175.382 176.300 -0.288 0.000 0.951 172 R CA -0.388 55.585 56.100 -0.212 0.000 1.136 172 R CB 0.877 31.145 30.300 -0.053 0.000 1.449 172 R HN 0.064 nan 8.270 nan 0.000 0.531 173 F N 1.226 120.795 119.950 -0.635 0.000 2.500 173 F HA 0.462 4.976 4.527 -0.021 0.000 0.349 173 F C -1.438 174.069 175.800 -0.488 0.000 1.127 173 F CA -1.079 56.691 58.000 -0.384 0.000 0.998 173 F CB 0.703 39.590 39.000 -0.188 0.000 1.237 173 F HN -0.244 nan 8.300 nan 0.000 0.439 174 F N 5.892 125.662 119.950 -0.299 0.000 2.458 174 F HA 0.682 5.196 4.527 -0.021 0.000 0.336 174 F C -0.477 175.215 175.800 -0.179 0.000 1.114 174 F CA -1.267 56.692 58.000 -0.069 0.000 0.987 174 F CB 1.775 40.934 39.000 0.265 0.000 1.130 174 F HN 0.255 nan 8.300 nan 0.000 0.458 175 V N 4.861 124.833 119.914 0.097 0.000 2.709 175 V HA 0.702 4.809 4.120 -0.021 0.000 0.308 175 V C -0.980 175.207 176.094 0.154 0.000 1.062 175 V CA -0.552 61.802 62.300 0.090 0.000 0.901 175 V CB 1.994 33.843 31.823 0.043 0.000 1.003 175 V HN 0.847 nan 8.190 nan 0.000 0.425 176 R N 4.029 124.608 120.500 0.131 0.000 2.725 176 R HA 0.475 4.802 4.340 -0.021 0.000 0.277 176 R C -1.242 175.062 176.300 0.007 0.000 0.987 176 R CA -0.968 55.121 56.100 -0.019 0.000 0.901 176 R CB 2.579 32.703 30.300 -0.293 0.000 1.207 176 R HN 0.730 nan 8.270 nan 0.000 0.463 177 K N 1.073 121.468 120.400 -0.009 0.000 2.298 177 K HA 0.510 4.817 4.320 -0.021 0.000 0.280 177 K C -0.270 176.327 176.600 -0.006 0.000 1.032 177 K CA 0.131 56.422 56.287 0.007 0.000 0.958 177 K CB 0.932 33.437 32.500 0.008 0.000 0.978 177 K HN 0.797 nan 8.250 nan 0.000 0.472 178 G N 2.364 111.174 108.800 0.017 0.000 2.337 178 G HA2 0.036 3.983 3.960 -0.021 0.000 0.298 178 G HA3 0.036 3.983 3.960 -0.021 0.000 0.298 178 G C -1.832 173.095 174.900 0.045 0.000 1.335 178 G CA -0.886 44.231 45.100 0.028 0.000 0.875 178 G HN 0.692 nan 8.290 nan 0.000 0.579 179 E N -0.432 119.816 120.200 0.080 0.000 2.202 179 E HA 0.751 5.088 4.350 -0.021 0.000 0.272 179 E C 0.368 177.094 176.600 0.209 0.000 0.951 179 E CA -0.712 55.725 56.400 0.061 0.000 0.813 179 E CB 1.579 31.352 29.700 0.122 0.000 1.151 179 E HN 0.702 nan 8.360 nan 0.000 0.398 180 F N 0.475 120.499 119.950 0.124 0.000 2.958 180 F HA -0.385 4.129 4.527 -0.021 0.000 0.240 180 F C 0.895 176.769 175.800 0.123 0.000 1.487 180 F CA 1.529 59.588 58.000 0.098 0.000 1.873 180 F CB -0.883 38.180 39.000 0.106 0.000 0.531 180 F HN 0.507 nan 8.300 nan 0.000 0.277 181 L N 0.416 121.859 121.223 0.368 0.000 3.209 181 L HA 0.248 4.575 4.340 -0.021 0.000 0.279 181 L C 1.073 178.152 176.870 0.348 0.000 1.301 181 L CA -0.259 54.789 54.840 0.345 0.000 1.004 181 L CB 0.402 42.629 42.059 0.280 0.000 1.402 181 L HN 0.327 nan 8.230 nan 0.000 0.577 182 E N 1.210 121.580 120.200 0.283 0.000 2.106 182 E HA -0.086 4.251 4.350 -0.021 0.000 0.192 182 E C -0.568 176.059 176.600 0.045 0.000 0.984 182 E CA 1.068 57.552 56.400 0.140 0.000 0.806 182 E CB -0.844 28.921 29.700 0.108 0.000 0.750 182 E HN 0.402 nan 8.360 nan 0.000 0.458 183 P HA -0.022 nan 4.420 nan 0.000 0.242 183 P C -0.022 177.031 177.300 -0.412 0.000 1.197 183 P CA 0.652 63.624 63.100 -0.214 0.000 0.765 183 P CB -0.175 31.351 31.700 -0.290 0.000 0.936 184 F N -0.407 119.534 119.950 -0.015 0.000 2.818 184 F HA 0.344 4.858 4.527 -0.022 0.000 0.369 184 F C 1.554 177.353 175.800 -0.003 0.000 1.327 184 F CA -0.485 57.467 58.000 -0.081 0.000 1.211 184 F CB 0.351 39.273 39.000 -0.131 0.000 1.036 184 F HN -0.302 nan 8.300 nan 0.000 0.510 185 K N 0.567 121.036 120.400 0.116 0.000 2.147 185 K HA -0.208 4.099 4.320 -0.021 0.000 0.205 185 K C 1.733 178.399 176.600 0.111 0.000 1.049 185 K CA 1.937 58.282 56.287 0.097 0.000 0.936 185 K CB -0.039 32.464 32.500 0.005 0.000 0.722 185 K HN 0.538 nan 8.250 nan 0.000 0.446 186 E N 0.790 121.024 120.200 0.058 0.000 2.265 186 E HA -0.155 4.182 4.350 -0.021 0.000 0.196 186 E C 1.104 177.733 176.600 0.048 0.000 0.996 186 E CA 1.011 57.431 56.400 0.032 0.000 0.832 186 E CB 0.091 29.779 29.700 -0.020 0.000 0.756 186 E HN 0.045 nan 8.360 nan 0.000 0.491 187 K N -0.409 120.033 120.400 0.071 0.000 2.402 187 K HA 0.117 4.424 4.320 -0.021 0.000 0.204 187 K C 0.978 177.661 176.600 0.138 0.000 1.056 187 K CA -0.249 56.056 56.287 0.029 0.000 1.069 187 K CB 0.083 32.424 32.500 -0.265 0.000 0.888 187 K HN 0.105 nan 8.250 nan 0.000 0.546 188 F N 2.903 122.892 119.950 0.066 0.000 2.126 188 F HA -0.226 4.288 4.527 -0.022 0.000 0.299 188 F C 2.103 177.954 175.800 0.084 0.000 1.096 188 F CA 1.482 59.542 58.000 0.100 0.000 1.255 188 F CB -0.265 38.809 39.000 0.123 0.000 0.997 188 F HN 0.061 nan 8.300 nan 0.000 0.479 189 A N 0.008 122.872 122.820 0.073 0.000 1.869 189 A HA -0.330 3.977 4.320 -0.021 0.000 0.218 189 A C 2.383 179.911 177.584 -0.095 0.000 1.203 189 A CA 3.024 55.045 52.037 -0.026 0.000 0.638 189 A CB -1.646 17.382 19.000 0.046 0.000 0.831 189 A HN 0.546 nan 8.150 nan 0.000 0.450 190 S N -0.904 114.784 115.700 -0.020 0.000 2.522 190 S HA 0.152 4.609 4.470 -0.021 0.000 0.227 190 S C 0.655 175.245 174.600 -0.018 0.000 0.986 190 S CA 0.028 58.230 58.200 0.003 0.000 0.929 190 S CB -0.638 62.602 63.200 0.068 0.000 0.769 190 S HN 0.383 nan 8.310 nan 0.000 0.529 191 I N 2.740 123.271 120.570 -0.065 0.000 2.517 191 I HA 0.136 4.293 4.170 -0.021 0.000 0.285 191 I C 0.697 176.748 176.117 -0.109 0.000 1.106 191 I CA 0.008 61.274 61.300 -0.058 0.000 1.402 191 I CB 0.526 38.502 38.000 -0.040 0.000 1.399 191 I HN 0.346 nan 8.210 nan 0.000 0.535 195 L N 4.413 125.631 121.223 -0.009 0.000 2.362 195 L HA 0.807 5.135 4.340 -0.021 0.000 0.271 195 L C -0.350 176.509 176.870 -0.018 0.000 1.002 195 L CA -0.595 54.237 54.840 -0.012 0.000 0.818 195 L CB 2.157 44.217 42.059 0.002 0.000 1.298 195 L HN 0.574 nan 8.230 nan 0.000 0.420 196 S N 1.487 117.173 115.700 -0.023 0.000 2.543 196 S HA 0.336 4.793 4.470 -0.021 0.000 0.273 196 S C -1.460 173.113 174.600 -0.046 0.000 1.152 196 S CA -0.677 57.486 58.200 -0.061 0.000 0.910 196 S CB 1.501 64.646 63.200 -0.091 0.000 1.105 196 S HN 0.626 nan 8.310 nan 0.000 0.465 197 N N 4.336 122.975 118.700 -0.102 0.000 2.699 197 N HA 0.489 5.216 4.740 -0.021 0.000 0.232 197 N C -2.443 172.887 175.510 -0.301 0.000 1.027 197 N CA -1.618 51.378 53.050 -0.090 0.000 0.920 197 N CB 0.971 39.414 38.487 -0.073 0.000 1.148 197 N HN 0.360 nan 8.380 nan 0.000 0.509 198 P HA 0.427 nan 4.420 nan 0.000 0.281 198 P C -2.893 174.064 177.300 -0.571 0.000 1.281 198 P CA -1.715 60.935 63.100 -0.751 0.000 0.811 198 P CB 0.095 30.891 31.700 -1.506 0.000 1.154 199 P HA 0.046 nan 4.420 nan 0.000 0.269 199 P C -0.524 176.580 177.300 -0.327 0.000 1.263 199 P CA 0.318 63.119 63.100 -0.499 0.000 0.813 199 P CB -0.662 30.834 31.700 -0.340 0.000 0.868 200 Y N 1.316 121.503 120.300 -0.187 0.000 2.584 200 Y HA 0.403 4.941 4.550 -0.020 0.000 0.254 200 Y C 0.021 175.929 175.900 0.013 0.000 1.177 200 Y CA -1.126 56.951 58.100 -0.038 0.000 1.216 200 Y CB -0.368 38.153 38.460 0.101 0.000 1.172 200 Y HN -0.116 nan 8.280 nan 0.000 0.529 201 V N 1.956 121.833 119.914 -0.062 0.000 2.567 201 V HA 0.204 4.311 4.120 -0.021 0.000 0.289 201 V C 0.316 176.526 176.094 0.193 0.000 1.049 201 V CA -1.405 60.897 62.300 0.003 0.000 0.969 201 V CB 1.500 33.153 31.823 -0.284 0.000 0.995 201 V HN 0.197 nan 8.190 nan 0.000 0.471 202 K N 1.980 122.515 120.400 0.225 0.000 2.355 202 K HA 0.141 4.448 4.320 -0.021 0.000 0.270 202 K C 1.215 177.999 176.600 0.308 0.000 1.003 202 K CA -0.094 56.330 56.287 0.228 0.000 0.957 202 K CB 0.477 33.072 32.500 0.159 0.000 0.939 202 K HN 0.696 nan 8.250 nan 0.000 0.482 203 S N 0.673 116.447 115.700 0.124 0.000 2.419 203 S HA -0.113 4.344 4.470 -0.021 0.000 0.235 203 S C 1.234 175.770 174.600 -0.107 0.000 1.019 203 S CA 1.541 59.657 58.200 -0.140 0.000 0.982 203 S CB -0.052 63.083 63.200 -0.108 0.000 0.789 203 S HN 0.718 nan 8.310 nan 0.000 0.490 204 S N 0.249 115.969 115.700 0.034 0.000 2.561 204 S HA 0.570 5.028 4.470 -0.021 0.000 0.245 204 S C 0.443 175.118 174.600 0.125 0.000 1.001 204 S CA -0.181 58.059 58.200 0.066 0.000 1.002 204 S CB 0.555 63.786 63.200 0.052 0.000 0.805 204 S HN 0.355 nan 8.310 nan 0.000 0.458 205 A N 1.275 124.209 122.820 0.190 0.000 3.181 205 A HA 0.475 4.782 4.320 -0.021 0.000 0.293 205 A C 0.100 177.855 177.584 0.285 0.000 1.346 205 A CA -0.430 51.733 52.037 0.210 0.000 1.018 205 A CB -0.410 18.709 19.000 0.199 0.000 1.093 205 A HN 0.751 nan 8.150 nan 0.000 0.629 213 F N -0.501 119.515 119.950 0.111 0.000 2.727 213 F HA 0.296 4.809 4.527 -0.023 0.000 0.302 213 F C 1.069 176.964 175.800 0.159 0.000 1.107 213 F CA -0.179 57.890 58.000 0.115 0.000 1.277 213 F CB 0.713 39.746 39.000 0.055 0.000 1.079 213 F HN 0.342 nan 8.300 nan 0.000 0.594 214 E N 1.030 121.372 120.200 0.236 0.000 2.249 214 E HA 0.322 4.659 4.350 -0.021 0.000 0.263 214 E C -2.518 174.175 176.600 0.156 0.000 0.950 214 E CA -2.436 54.098 56.400 0.223 0.000 0.827 214 E CB 0.540 30.305 29.700 0.109 0.000 1.220 214 E HN -0.250 nan 8.360 nan 0.000 0.411 215 P HA -0.056 nan 4.420 nan 0.000 0.260 215 P C -1.937 175.424 177.300 0.102 0.000 1.185 215 P CA -0.649 62.520 63.100 0.115 0.000 0.763 215 P CB -0.045 31.718 31.700 0.105 0.000 0.776 216 P HA -0.232 nan 4.420 nan 0.000 0.216 216 P C 1.043 178.452 177.300 0.183 0.000 1.154 216 P CA 1.710 64.953 63.100 0.237 0.000 0.865 216 P CB -0.027 31.797 31.700 0.207 0.000 0.789 217 E N 0.379 120.633 120.200 0.091 0.000 2.171 217 E HA -0.148 4.189 4.350 -0.021 0.000 0.197 217 E C 2.127 178.691 176.600 -0.059 0.000 0.997 217 E CA 1.338 57.758 56.400 0.033 0.000 0.810 217 E CB -0.857 28.851 29.700 0.013 0.000 0.738 217 E HN 0.231 nan 8.360 nan 0.000 0.467 218 A N 0.939 123.708 122.820 -0.084 0.000 2.014 218 A HA -0.001 4.306 4.320 -0.021 0.000 0.218 218 A C 2.083 179.442 177.584 -0.375 0.000 1.163 218 A CA 0.750 52.651 52.037 -0.227 0.000 0.652 218 A CB -0.231 18.731 19.000 -0.063 0.000 0.808 218 A HN 0.149 nan 8.150 nan 0.000 0.449 219 L N -2.311 118.692 121.223 -0.366 0.000 2.187 219 L HA 0.239 4.566 4.340 -0.021 0.000 0.197 219 L C 0.286 176.766 176.870 -0.650 0.000 1.090 219 L CA 0.022 54.461 54.840 -0.669 0.000 0.781 219 L CB -0.585 40.796 42.059 -1.130 0.000 0.956 219 L HN 0.250 nan 8.230 nan 0.000 0.463 220 F N 0.078 119.935 119.950 -0.155 0.000 2.379 220 F HA 0.496 5.010 4.527 -0.023 0.000 0.332 220 F C 0.938 176.694 175.800 -0.074 0.000 1.096 220 F CA -0.654 57.280 58.000 -0.111 0.000 1.105 220 F CB 0.861 39.802 39.000 -0.098 0.000 1.189 220 F HN -0.143 nan 8.300 nan 0.000 0.515 221 G N 1.085 109.984 108.800 0.165 0.000 4.959 221 G HA2 0.501 4.448 3.960 -0.021 0.000 0.297 221 G HA3 0.501 4.448 3.960 -0.021 0.000 0.297 221 G C 0.188 175.176 174.900 0.146 0.000 1.351 221 G CA -0.115 45.062 45.100 0.129 0.000 1.016 221 G HN 1.122 nan 8.290 nan 0.000 0.592 222 G N -0.153 108.729 108.800 0.137 0.000 2.855 222 G HA2 0.252 4.199 3.960 -0.021 0.000 0.352 222 G HA3 0.252 4.199 3.960 -0.021 0.000 0.352 222 G C 0.734 175.692 174.900 0.097 0.000 1.415 222 G CA 0.299 45.456 45.100 0.095 0.000 0.871 222 G HN 1.177 nan 8.290 nan 0.000 0.543 223 E N -0.855 119.386 120.200 0.069 0.000 2.455 223 E HA -0.083 4.254 4.350 -0.021 0.000 0.202 223 E C 1.909 178.564 176.600 0.092 0.000 1.045 223 E CA 2.161 58.602 56.400 0.067 0.000 0.872 223 E CB -0.194 29.535 29.700 0.048 0.000 0.792 223 E HN 0.626 nan 8.360 nan 0.000 0.542 224 D N -2.122 118.345 120.400 0.111 0.000 2.431 224 D HA 0.158 4.785 4.640 -0.021 0.000 0.227 224 D C 1.651 178.049 176.300 0.165 0.000 1.030 224 D CA 1.501 55.578 54.000 0.129 0.000 0.897 224 D CB 0.684 41.564 40.800 0.133 0.000 1.058 224 D HN 0.552 nan 8.370 nan 0.000 0.500 225 G N 0.943 109.848 108.800 0.175 0.000 2.176 225 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.253 225 G HA3 -0.249 3.698 3.960 -0.021 0.000 0.253 225 G C 0.974 176.009 174.900 0.226 0.000 0.979 225 G CA 0.566 45.785 45.100 0.200 0.000 0.641 225 G HN 0.388 nan 8.290 nan 0.000 0.530 226 L N 0.153 121.523 121.223 0.245 0.000 2.693 226 L HA 0.250 4.578 4.340 -0.021 0.000 0.235 226 L C 1.923 178.954 176.870 0.268 0.000 1.127 226 L CA 0.186 55.235 54.840 0.349 0.000 0.914 226 L CB -0.015 42.255 42.059 0.352 0.000 1.193 226 L HN -0.058 nan 8.230 nan 0.000 0.502 227 D N 0.982 121.500 120.400 0.196 0.000 2.149 227 D HA -0.270 4.358 4.640 -0.021 0.000 0.194 227 D C 1.803 178.247 176.300 0.240 0.000 1.001 227 D CA 1.585 55.700 54.000 0.191 0.000 0.849 227 D CB -0.115 40.780 40.800 0.159 0.000 0.939 227 D HN 0.263 nan 8.370 nan 0.000 0.449 228 F N 0.459 120.423 119.950 0.024 0.000 2.051 228 F HA -0.291 4.224 4.527 -0.021 0.000 0.296 228 F C 2.140 178.072 175.800 0.220 0.000 1.122 228 F CA 1.428 59.474 58.000 0.076 0.000 1.201 228 F CB -0.475 38.379 39.000 -0.245 0.000 0.978 228 F HN -0.073 nan 8.300 nan 0.000 0.472 229 Y N 0.571 121.222 120.300 0.586 0.000 2.128 229 Y HA -0.203 4.334 4.550 -0.021 0.000 0.284 229 Y C 2.675 178.863 175.900 0.480 0.000 1.154 229 Y CA 1.597 60.036 58.100 0.565 0.000 1.149 229 Y CB -1.253 37.544 38.460 0.562 0.000 0.976 229 Y HN 0.004 nan 8.280 nan 0.000 0.505 230 R N 0.193 120.976 120.500 0.473 0.000 2.096 230 R HA -0.213 4.114 4.340 -0.021 0.000 0.240 230 R C 2.173 178.578 176.300 0.176 0.000 1.139 230 R CA 1.924 58.208 56.100 0.306 0.000 0.952 230 R CB -0.394 30.032 30.300 0.210 0.000 0.854 230 R HN 0.489 nan 8.270 nan 0.000 0.436 231 E N -0.302 119.942 120.200 0.074 0.000 2.031 231 E HA -0.211 4.127 4.350 -0.021 0.000 0.193 231 E C 1.750 178.148 176.600 -0.336 0.000 0.994 231 E CA 1.274 57.574 56.400 -0.166 0.000 0.800 231 E CB -0.194 29.367 29.700 -0.231 0.000 0.752 231 E HN 0.191 nan 8.360 nan 0.000 0.447 232 F N 0.512 120.191 119.950 -0.451 0.000 2.043 232 F HA -0.261 4.253 4.527 -0.021 0.000 0.297 232 F C 1.809 177.472 175.800 -0.228 0.000 1.121 232 F CA 1.652 59.360 58.000 -0.487 0.000 1.199 232 F CB -0.306 38.395 39.000 -0.499 0.000 0.968 232 F HN -0.038 nan 8.300 nan 0.000 0.478 233 F N 0.385 120.412 119.950 0.129 0.000 2.407 233 F HA 0.106 4.620 4.527 -0.021 0.000 0.299 233 F C 2.542 178.309 175.800 -0.055 0.000 1.097 233 F CA 0.969 59.009 58.000 0.068 0.000 1.422 233 F CB -1.271 37.867 39.000 0.229 0.000 1.067 233 F HN 0.073 nan 8.300 nan 0.000 0.539 234 G N -0.391 108.451 108.800 0.070 0.000 2.394 234 G HA2 -0.197 3.750 3.960 -0.021 0.000 0.214 234 G HA3 -0.197 3.750 3.960 -0.021 0.000 0.214 234 G C 1.803 176.600 174.900 -0.173 0.000 1.176 234 G CA 0.395 45.474 45.100 -0.035 0.000 0.786 234 G HN 0.232 nan 8.290 nan 0.000 0.533 235 R N -1.264 119.047 120.500 -0.314 0.000 2.093 235 R HA 0.114 4.441 4.340 -0.021 0.000 0.224 235 R C -0.132 175.762 176.300 -0.677 0.000 1.101 235 R CA 0.293 56.080 56.100 -0.521 0.000 0.979 235 R CB -0.067 29.814 30.300 -0.700 0.000 0.877 235 R HN 0.353 nan 8.270 nan 0.000 0.441 236 Y N 0.490 120.447 120.300 -0.572 0.000 2.341 236 Y HA 0.186 4.723 4.550 -0.021 0.000 0.337 236 Y C -0.487 175.258 175.900 -0.258 0.000 1.014 236 Y CA -1.337 56.433 58.100 -0.550 0.000 1.111 236 Y CB 1.426 39.382 38.460 -0.841 0.000 1.194 236 Y HN -0.058 nan 8.280 nan 0.000 0.462 237 D N 1.823 122.260 120.400 0.061 0.000 2.325 237 D HA 0.054 4.681 4.640 -0.021 0.000 0.251 237 D C 0.721 177.202 176.300 0.301 0.000 1.196 237 D CA 0.039 54.135 54.000 0.161 0.000 0.866 237 D CB 1.030 41.907 40.800 0.128 0.000 1.101 237 D HN 0.721 nan 8.370 nan 0.000 0.476 238 T N -0.225 114.466 114.554 0.228 0.000 3.122 238 T HA 0.121 4.458 4.350 -0.021 0.000 0.250 238 T C 0.651 175.423 174.700 0.120 0.000 1.067 238 T CA -0.535 61.695 62.100 0.216 0.000 0.966 238 T CB -0.168 68.876 68.868 0.293 0.000 1.002 238 T HN 0.148 nan 8.240 nan 0.000 0.542 239 S N 1.528 117.287 115.700 0.098 0.000 2.563 239 S HA 0.413 4.870 4.470 -0.021 0.000 0.294 239 S C 1.677 176.282 174.600 0.009 0.000 1.279 239 S CA 0.470 58.700 58.200 0.050 0.000 1.069 239 S CB 0.009 63.237 63.200 0.047 0.000 0.828 239 S HN 0.979 nan 8.310 nan 0.000 0.497 240 G N 2.572 111.364 108.800 -0.012 0.000 2.205 240 G HA2 -0.248 3.699 3.960 -0.021 0.000 0.261 240 G HA3 -0.248 3.699 3.960 -0.021 0.000 0.261 240 G C 0.001 174.860 174.900 -0.068 0.000 0.980 240 G CA 0.392 45.465 45.100 -0.046 0.000 0.632 240 G HN 0.605 nan 8.290 nan 0.000 0.533 241 K N -0.405 119.968 120.400 -0.045 0.000 2.245 241 K HA 0.791 5.099 4.320 -0.021 0.000 0.234 241 K C -0.111 176.476 176.600 -0.023 0.000 1.021 241 K CA -0.914 55.344 56.287 -0.049 0.000 0.898 241 K CB 1.666 34.143 32.500 -0.039 0.000 1.163 241 K HN 0.176 nan 8.250 nan 0.000 0.459 242 I N 1.365 121.926 120.570 -0.016 0.000 2.433 242 I HA 0.295 4.453 4.170 -0.021 0.000 0.292 242 I C -0.656 175.488 176.117 0.044 0.000 1.001 242 I CA -1.133 60.174 61.300 0.011 0.000 1.119 242 I CB 1.900 39.903 38.000 0.003 0.000 1.289 242 I HN 0.119 nan 8.210 nan 0.000 0.438 243 V N 6.629 126.585 119.914 0.070 0.000 2.628 243 V HA 0.624 4.731 4.120 -0.021 0.000 0.306 243 V C -0.374 175.742 176.094 0.037 0.000 1.045 243 V CA -0.512 61.830 62.300 0.070 0.000 0.905 243 V CB 2.247 34.168 31.823 0.163 0.000 0.997 243 V HN 0.523 nan 8.190 nan 0.000 0.436 247 I N -0.980 119.345 120.570 -0.410 0.000 3.095 247 I HA 0.774 4.932 4.170 -0.021 0.000 0.310 247 I C 0.195 175.610 176.117 -1.170 0.000 1.196 247 I CA -1.070 59.832 61.300 -0.664 0.000 0.985 247 I CB 1.880 39.730 38.000 -0.250 0.000 1.250 247 I HN 0.511 nan 8.210 nan 0.000 0.446 248 G N 1.364 109.577 108.800 -0.980 0.000 2.483 248 G HA2 0.433 4.381 3.960 -0.021 0.000 0.248 248 G HA3 0.433 4.381 3.960 -0.021 0.000 0.248 248 G C 0.730 175.525 174.900 -0.174 0.000 1.248 248 G CA 0.269 45.132 45.100 -0.395 0.000 0.838 248 G HN 1.107 nan 8.290 nan 0.000 0.566 249 E N 1.255 121.408 120.200 -0.078 0.000 2.086 249 E HA -0.268 4.070 4.350 -0.021 0.000 0.205 249 E C 1.795 178.395 176.600 0.001 0.000 1.027 249 E CA 2.080 58.462 56.400 -0.030 0.000 0.830 249 E CB -0.713 28.985 29.700 -0.004 0.000 0.751 249 E HN 0.614 nan 8.360 nan 0.000 0.456 250 D N -0.248 120.160 120.400 0.013 0.000 2.312 250 D HA -0.038 4.589 4.640 -0.021 0.000 0.211 250 D C 1.828 178.121 176.300 -0.013 0.000 0.964 250 D CA 1.006 55.014 54.000 0.014 0.000 0.877 250 D CB -0.003 40.818 40.800 0.035 0.000 0.924 250 D HN 0.647 nan 8.370 nan 0.000 0.515 251 Q N -0.019 119.767 119.800 -0.023 0.000 2.403 251 Q HA 0.068 4.396 4.340 -0.021 0.000 0.203 251 Q C 1.993 177.908 176.000 -0.141 0.000 0.932 251 Q CA -0.164 55.621 55.803 -0.031 0.000 0.945 251 Q CB 0.670 29.431 28.738 0.038 0.000 1.045 251 Q HN 0.031 nan 8.270 nan 0.000 0.511 252 V N 1.719 121.484 119.914 -0.248 0.000 2.231 252 V HA -0.368 3.739 4.120 -0.021 0.000 0.248 252 V C 2.661 178.407 176.094 -0.580 0.000 1.054 252 V CA 2.665 64.603 62.300 -0.604 0.000 1.015 252 V CB -0.910 30.512 31.823 -0.668 0.000 0.638 252 V HN 0.674 nan 8.190 nan 0.000 0.444 253 E N -0.615 119.381 120.200 -0.339 0.000 2.150 253 E HA -0.291 4.046 4.350 -0.021 0.000 0.193 253 E C 1.854 178.357 176.600 -0.161 0.000 0.985 253 E CA 1.548 57.802 56.400 -0.244 0.000 0.814 253 E CB -0.506 29.105 29.700 -0.148 0.000 0.752 253 E HN 0.800 nan 8.360 nan 0.000 0.466 254 E N -0.069 120.064 120.200 -0.112 0.000 2.112 254 E HA 0.133 4.470 4.350 -0.021 0.000 0.190 254 E C 2.126 178.710 176.600 -0.028 0.000 0.979 254 E CA 0.534 56.910 56.400 -0.041 0.000 0.814 254 E CB -0.066 29.640 29.700 0.010 0.000 0.762 254 E HN 0.510 nan 8.360 nan 0.000 0.460 255 L N 0.777 121.966 121.223 -0.058 0.000 2.046 255 L HA -0.185 4.142 4.340 -0.021 0.000 0.208 255 L C 2.060 178.939 176.870 0.015 0.000 1.077 255 L CA 1.220 56.057 54.840 -0.006 0.000 0.747 255 L CB -0.272 41.811 42.059 0.039 0.000 0.896 255 L HN 0.054 nan 8.230 nan 0.000 0.432 256 K N 0.286 120.651 120.400 -0.059 0.000 2.286 256 K HA -0.215 4.092 4.320 -0.021 0.000 0.203 256 K C 2.311 178.896 176.600 -0.026 0.000 1.045 256 K CA 1.611 57.887 56.287 -0.018 0.000 0.935 256 K CB -0.192 32.240 32.500 -0.113 0.000 0.737 256 K HN 0.351 nan 8.250 nan 0.000 0.460 257 K N 0.775 121.157 120.400 -0.030 0.000 2.314 257 K HA 0.073 4.381 4.320 -0.021 0.000 0.198 257 K C 1.657 178.253 176.600 -0.006 0.000 1.045 257 K CA 0.547 56.825 56.287 -0.015 0.000 0.988 257 K CB -0.299 32.197 32.500 -0.007 0.000 0.783 257 K HN 0.084 nan 8.250 nan 0.000 0.484 258 I N 0.253 120.819 120.570 -0.007 0.000 2.339 258 I HA -0.009 4.148 4.170 -0.021 0.000 0.245 258 I C 0.035 176.083 176.117 -0.115 0.000 1.096 258 I CA 0.595 61.891 61.300 -0.007 0.000 1.408 258 I CB 0.782 38.820 38.000 0.063 0.000 1.092 258 I HN 0.034 nan 8.210 nan 0.000 0.423 259 V N 0.472 120.261 119.914 -0.209 0.000 2.588 259 V HA 0.385 4.492 4.120 -0.021 0.000 0.304 259 V C -0.334 175.682 176.094 -0.130 0.000 1.042 259 V CA -0.856 61.268 62.300 -0.293 0.000 0.877 259 V CB 1.501 32.910 31.823 -0.690 0.000 0.996 259 V HN 0.161 nan 8.190 nan 0.000 0.425 260 S N 1.850 117.500 115.700 -0.084 0.000 2.690 260 S HA 0.674 5.131 4.470 -0.021 0.000 0.291 260 S C -0.066 174.513 174.600 -0.036 0.000 1.138 260 S CA -0.449 57.731 58.200 -0.034 0.000 1.013 260 S CB 1.397 64.587 63.200 -0.017 0.000 1.053 260 S HN 0.870 nan 8.310 nan 0.000 0.539 261 D N -1.150 119.242 120.400 -0.013 0.000 2.876 261 D HA -0.122 4.505 4.640 -0.021 0.000 0.196 261 D C -0.253 176.024 176.300 -0.039 0.000 1.014 261 D CA 1.618 55.609 54.000 -0.014 0.000 1.012 261 D CB -2.134 38.659 40.800 -0.012 0.000 1.080 261 D HN 0.650 nan 8.370 nan 0.000 0.438 262 T N 0.674 115.189 114.554 -0.065 0.000 2.913 262 T HA 0.513 4.850 4.350 -0.021 0.000 0.297 262 T C 0.795 175.352 174.700 -0.238 0.000 1.029 262 T CA -0.520 61.449 62.100 -0.220 0.000 1.104 262 T CB 2.342 70.977 68.868 -0.388 0.000 0.964 262 T HN -0.080 nan 8.240 nan 0.000 0.532 263 V N 2.238 121.922 119.914 -0.382 0.000 2.850 263 V HA 0.658 4.765 4.120 -0.021 0.000 0.315 263 V C -0.879 174.865 176.094 -0.584 0.000 1.064 263 V CA -0.856 61.297 62.300 -0.245 0.000 0.979 263 V CB 1.395 33.169 31.823 -0.083 0.000 1.039 263 V HN 0.784 nan 8.190 nan 0.000 0.452 264 F N 2.506 122.423 119.950 -0.055 0.000 2.557 264 F HA 0.637 5.151 4.527 -0.022 0.000 0.316 264 F C -0.330 175.519 175.800 0.081 0.000 1.141 264 F CA -0.525 57.438 58.000 -0.061 0.000 0.922 264 F CB 1.559 40.386 39.000 -0.287 0.000 1.194 264 F HN 0.112 nan 8.300 nan 0.000 0.443 265 L N 3.366 124.799 121.223 0.351 0.000 2.325 265 L HA 0.533 4.861 4.340 -0.021 0.000 0.278 265 L C -0.153 176.963 176.870 0.410 0.000 1.023 265 L CA -1.074 53.992 54.840 0.376 0.000 0.811 265 L CB 1.842 44.113 42.059 0.353 0.000 1.249 265 L HN 0.571 nan 8.230 nan 0.000 0.431 266 K N 1.193 121.757 120.400 0.273 0.000 2.168 266 K HA 0.194 4.501 4.320 -0.021 0.000 0.258 266 K C -0.593 176.047 176.600 0.068 0.000 1.010 266 K CA -0.657 55.637 56.287 0.011 0.000 0.929 266 K CB 0.775 33.194 32.500 -0.134 0.000 0.998 266 K HN 0.567 nan 8.250 nan 0.000 0.479 267 D N -0.449 119.945 120.400 -0.011 0.000 2.567 267 D HA 0.103 4.730 4.640 -0.021 0.000 0.275 267 D C 0.544 176.858 176.300 0.023 0.000 1.195 267 D CA -0.607 53.428 54.000 0.057 0.000 1.087 267 D CB 0.169 40.968 40.800 -0.001 0.000 1.165 267 D HN 0.254 nan 8.370 nan 0.000 0.609 268 S N -0.667 115.056 115.700 0.037 0.000 2.387 268 S HA -0.143 4.314 4.470 -0.021 0.000 0.230 268 S C 1.929 176.522 174.600 -0.012 0.000 1.035 268 S CA 1.481 59.689 58.200 0.013 0.000 1.014 268 S CB -0.707 62.504 63.200 0.018 0.000 0.836 268 S HN 0.674 nan 8.310 nan 0.000 0.466 269 A N 0.487 123.293 122.820 -0.022 0.000 2.121 269 A HA 0.392 4.700 4.320 -0.021 0.000 0.218 269 A C 1.809 179.353 177.584 -0.067 0.000 1.154 269 A CA 1.148 53.162 52.037 -0.038 0.000 0.679 269 A CB -0.897 18.081 19.000 -0.038 0.000 0.795 269 A HN 1.131 nan 8.150 nan 0.000 0.458 270 G N -1.152 107.594 108.800 -0.090 0.000 2.130 270 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.216 270 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.216 270 G C -0.049 174.696 174.900 -0.257 0.000 0.999 270 G CA 0.332 45.346 45.100 -0.144 0.000 0.686 270 G HN 0.585 nan 8.290 nan 0.000 0.515 271 K N -0.221 120.038 120.400 -0.235 0.000 2.207 271 K HA 0.536 4.843 4.320 -0.021 0.000 0.255 271 K C -0.438 175.992 176.600 -0.282 0.000 0.941 271 K CA -1.038 55.080 56.287 -0.282 0.000 0.825 271 K CB 1.373 33.783 32.500 -0.150 0.000 1.119 271 K HN 0.093 nan 8.250 nan 0.000 0.430 272 Y N 1.413 121.664 120.300 -0.083 0.000 2.620 272 Y HA -0.014 4.523 4.550 -0.022 0.000 0.330 272 Y C 1.417 177.187 175.900 -0.217 0.000 1.186 272 Y CA 0.242 58.285 58.100 -0.094 0.000 1.467 272 Y CB 0.454 38.881 38.460 -0.054 0.000 1.262 272 Y HN 0.616 nan 8.280 nan 0.000 0.550 273 R N 1.029 121.404 120.500 -0.209 0.000 2.612 273 R HA 0.329 4.656 4.340 -0.021 0.000 0.260 273 R C -1.681 174.009 176.300 -1.016 0.000 0.943 273 R CA 0.019 55.692 56.100 -0.711 0.000 1.036 273 R CB 0.456 30.151 30.300 -1.007 0.000 1.520 273 R HN 0.433 nan 8.270 nan 0.000 0.563 274 F N 1.250 121.243 119.950 0.072 0.000 2.569 274 F HA 0.419 4.933 4.527 -0.022 0.000 0.312 274 F C -0.666 175.122 175.800 -0.019 0.000 1.109 274 F CA -1.697 56.315 58.000 0.021 0.000 0.919 274 F CB 1.589 40.599 39.000 0.018 0.000 1.211 274 F HN -0.182 nan 8.300 nan 0.000 0.446 275 L N 2.256 123.508 121.223 0.047 0.000 2.343 275 L HA 0.913 5.240 4.340 -0.021 0.000 0.275 275 L C -1.241 175.519 176.870 -0.182 0.000 1.056 275 L CA -0.831 53.818 54.840 -0.318 0.000 0.804 275 L CB 1.519 43.319 42.059 -0.431 0.000 1.203 275 L HN 0.596 nan 8.230 nan 0.000 0.440 276 L N 3.909 124.956 121.223 -0.293 0.000 2.457 276 L HA 0.558 4.885 4.340 -0.021 0.000 0.266 276 L C -1.611 175.179 176.870 -0.134 0.000 0.979 276 L CA -0.391 54.369 54.840 -0.133 0.000 0.857 276 L CB 1.491 43.502 42.059 -0.079 0.000 1.213 276 L HN 0.769 nan 8.230 nan 0.000 0.418 277 L N 5.143 126.342 121.223 -0.041 0.000 2.264 277 L HA 0.536 4.863 4.340 -0.021 0.000 0.287 277 L C -0.489 176.395 176.870 0.025 0.000 1.039 277 L CA 0.147 54.989 54.840 0.002 0.000 0.829 277 L CB 0.682 42.806 42.059 0.107 0.000 1.211 277 L HN 0.615 nan 8.230 nan 0.000 0.427 278 N N 4.606 123.309 118.700 0.005 0.000 2.500 278 N HA 0.267 4.994 4.740 -0.021 0.000 0.236 278 N C 0.171 175.672 175.510 -0.015 0.000 1.022 278 N CA -0.054 52.994 53.050 -0.003 0.000 0.935 278 N CB 0.693 39.186 38.487 0.010 0.000 1.147 278 N HN 0.594 nan 8.380 nan 0.000 0.512 279 R N 1.898 122.388 120.500 -0.016 0.000 2.468 279 R HA 0.152 4.479 4.340 -0.021 0.000 0.280 279 R C 0.302 176.564 176.300 -0.063 0.000 0.963 279 R CA -0.345 55.744 56.100 -0.018 0.000 1.083 279 R CB 0.664 30.977 30.300 0.022 0.000 1.200 279 R HN 0.361 nan 8.270 nan 0.000 0.541 280 R N 1.977 122.400 120.500 -0.127 0.000 2.489 280 R HA 0.018 4.345 4.340 -0.021 0.000 0.287 280 R C -0.095 176.105 176.300 -0.167 0.000 1.053 280 R CA 0.320 56.299 56.100 -0.201 0.000 1.036 280 R CB 0.665 30.713 30.300 -0.418 0.000 0.966 280 R HN -0.001 nan 8.270 nan 0.000 0.432 281 S N 2.295 117.922 115.700 -0.121 0.000 2.608 281 S HA 0.351 4.808 4.470 -0.021 0.000 0.291 281 S C -0.210 174.348 174.600 -0.071 0.000 1.146 281 S CA -0.691 57.463 58.200 -0.077 0.000 1.043 281 S CB 2.011 65.183 63.200 -0.045 0.000 1.037 281 S HN 0.571 nan 8.310 nan 0.000 0.520 282 S N 0.000 115.677 115.700 -0.039 0.000 2.498 282 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 282 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 282 S CB 0.000 63.202 63.200 0.003 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517